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 2zzw_1_A DATA FIRST_RESID 32 DATA SEQUENCE RRYRWRIQTA WDAGTVGYSL FQKFTERVKE LTDGQLEVQP FPAGAVVGTF DATA SEQUENCE DMFDAVKTGV LDGMNPFTLY WAGRMPVTAF LSSYALGLDR PDQWETWFYS DATA SEQUENCE LGGLDIARRA FAEQGLFYVG PVQHDLNIIH SKKPIRRFED FKGVKLRVPG DATA SEQUENCE GMIAEVFAAA GASTVLLPGG EVYPALERGV IDAADFVGPA VNYNLGFHQV DATA SEQUENCE AKYIIMGPPE TPAIHQPVDL MDFTINLNRW RSLPKPLQER FIAAVHEYSW DATA SEQUENCE IHYAGIQKAN LEAWPKYRQA GVEVIRLSNE DVRKFRRLAI PIWFKWAKMD DATA SEQUENCE KYSREAFASQ LEYMKGIGYV TDEELKGLSL 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 32 R HA 0.000 nan 4.340 nan 0.000 0.208 32 R C 0.000 176.086 176.300 -0.356 0.000 0.893 32 R CA 0.000 55.942 56.100 -0.264 0.000 0.921 32 R CB 0.000 30.058 30.300 -0.403 0.000 0.687 33 R N 1.593 121.826 120.500 -0.445 0.000 2.589 33 R HA 0.460 4.801 4.340 0.001 0.000 0.293 33 R C -1.149 174.803 176.300 -0.580 0.000 0.963 33 R CA -0.617 55.276 56.100 -0.345 0.000 0.905 33 R CB 1.458 31.645 30.300 -0.188 0.000 1.144 33 R HN 0.407 nan 8.270 nan 0.000 0.459 34 Y N -0.228 119.964 120.300 -0.180 0.000 2.446 34 Y HA 0.622 5.173 4.550 0.002 0.000 0.345 34 Y C 0.664 176.432 175.900 -0.221 0.000 0.984 34 Y CA -0.743 57.230 58.100 -0.212 0.000 1.058 34 Y CB 1.817 40.059 38.460 -0.363 0.000 1.220 34 Y HN 0.592 nan 8.280 nan 0.000 0.455 35 R N 1.713 122.231 120.500 0.031 0.000 2.476 35 R HA 0.595 4.936 4.340 0.001 0.000 0.305 35 R C -2.011 174.459 176.300 0.284 0.000 0.965 35 R CA -0.859 55.286 56.100 0.075 0.000 0.867 35 R CB 0.645 30.993 30.300 0.080 0.000 1.176 35 R HN 0.698 nan 8.270 nan 0.000 0.447 36 W N 1.503 122.849 121.300 0.078 0.000 2.573 36 W HA 0.650 5.311 4.660 0.001 0.000 0.326 36 W C -0.141 176.483 176.519 0.175 0.000 1.049 36 W CA -1.676 55.727 57.345 0.098 0.000 1.220 36 W CB 1.996 31.485 29.460 0.049 0.000 1.373 36 W HN 0.591 nan 8.180 nan 0.000 0.507 37 R N 2.781 123.521 120.500 0.400 0.000 2.229 37 R HA 0.578 4.919 4.340 0.001 0.000 0.332 37 R C -0.546 175.994 176.300 0.400 0.000 0.989 37 R CA -0.165 56.202 56.100 0.446 0.000 0.842 37 R CB 0.666 31.145 30.300 0.297 0.000 1.119 37 R HN 0.331 nan 8.270 nan 0.000 0.456 38 I N 2.189 123.100 120.570 0.568 0.000 2.466 38 I HA 0.273 4.444 4.170 0.001 0.000 0.289 38 I C -0.424 176.076 176.117 0.639 0.000 1.026 38 I CA -0.815 60.808 61.300 0.538 0.000 1.078 38 I CB 2.140 40.553 38.000 0.688 0.000 1.249 38 I HN 0.440 nan 8.210 nan 0.000 0.429 39 Q N 4.077 124.101 119.800 0.374 0.000 2.245 39 Q HA 0.464 4.805 4.340 0.001 0.000 0.256 39 Q C -0.739 175.256 176.000 -0.008 0.000 0.942 39 Q CA -0.322 55.654 55.803 0.289 0.000 0.896 39 Q CB 2.210 31.057 28.738 0.181 0.000 1.272 39 Q HN 0.670 nan 8.270 nan 0.000 0.442 40 T N 0.918 115.352 114.554 -0.200 0.000 2.950 40 T HA 0.583 4.934 4.350 0.001 0.000 0.288 40 T C 0.499 175.048 174.700 -0.252 0.000 1.035 40 T CA 0.136 61.923 62.100 -0.522 0.000 1.028 40 T CB 1.307 69.534 68.868 -1.068 0.000 1.109 40 T HN 0.699 nan 8.240 nan 0.000 0.514 41 A N 1.896 124.485 122.820 -0.384 0.000 2.167 41 A HA 0.192 4.513 4.320 0.001 0.000 0.214 41 A C 0.520 178.109 177.584 0.007 0.000 1.151 41 A CA -0.130 51.799 52.037 -0.180 0.000 0.735 41 A CB -0.522 18.306 19.000 -0.287 0.000 0.802 41 A HN 0.821 nan 8.150 nan 0.000 0.467 42 W N 1.619 122.919 121.300 0.001 0.000 2.266 42 W HA 0.216 4.877 4.660 0.001 0.000 0.317 42 W C -0.367 176.208 176.519 0.094 0.000 1.310 42 W CA -1.019 56.408 57.345 0.136 0.000 1.207 42 W CB 0.537 30.096 29.460 0.166 0.000 1.199 42 W HN 0.190 nan 8.180 nan 0.000 0.544 43 D N 2.116 122.758 120.400 0.404 0.000 2.341 43 D HA 0.230 4.871 4.640 0.001 0.000 0.245 43 D C 0.252 176.560 176.300 0.013 0.000 1.106 43 D CA 0.037 54.116 54.000 0.131 0.000 0.905 43 D CB 1.230 42.097 40.800 0.112 0.000 1.202 43 D HN 0.403 nan 8.370 nan 0.000 0.426 44 A N 0.621 123.306 122.820 -0.225 0.000 2.520 44 A HA 0.406 4.727 4.320 0.001 0.000 0.235 44 A C 1.321 178.880 177.584 -0.042 0.000 1.065 44 A CA 0.676 52.513 52.037 -0.333 0.000 0.764 44 A CB 0.051 18.859 19.000 -0.319 0.000 1.002 44 A HN 0.826 nan 8.150 nan 0.000 0.502 45 G N 0.728 109.568 108.800 0.066 0.000 2.141 45 G HA2 -0.096 3.865 3.960 0.001 0.000 0.242 45 G HA3 -0.096 3.865 3.960 0.001 0.000 0.242 45 G C 0.372 175.294 174.900 0.036 0.000 0.982 45 G CA 1.101 46.230 45.100 0.048 0.000 0.662 45 G HN 2.217 nan 8.290 nan 0.000 0.527 46 T N -3.285 111.305 114.554 0.060 0.000 2.942 46 T HA 0.671 5.022 4.350 0.001 0.000 0.289 46 T C 1.309 175.948 174.700 -0.100 0.000 1.044 46 T CA 0.011 62.090 62.100 -0.034 0.000 1.023 46 T CB 2.182 71.022 68.868 -0.047 0.000 1.123 46 T HN 0.499 nan 8.240 nan 0.000 0.512 47 V N 1.717 121.504 119.914 -0.211 0.000 2.490 47 V HA -0.019 4.102 4.120 0.001 0.000 0.250 47 V C 2.818 178.698 176.094 -0.357 0.000 1.061 47 V CA 2.411 64.572 62.300 -0.231 0.000 1.064 47 V CB -1.425 30.247 31.823 -0.251 0.000 0.670 47 V HN 1.114 nan 8.190 nan 0.000 0.461 48 G N -1.420 106.904 108.800 -0.793 0.000 2.418 48 G HA2 -0.329 3.632 3.960 0.001 0.000 0.217 48 G HA3 -0.329 3.632 3.960 0.001 0.000 0.217 48 G C 1.553 176.214 174.900 -0.399 0.000 1.158 48 G CA 1.042 45.339 45.100 -1.340 0.000 0.771 48 G HN 0.527 nan 8.290 nan 0.000 0.545 49 Y N 2.138 122.323 120.300 -0.192 0.000 2.224 49 Y HA -0.095 4.456 4.550 0.001 0.000 0.289 49 Y C 3.101 179.130 175.900 0.214 0.000 1.146 49 Y CA 1.387 59.602 58.100 0.193 0.000 1.182 49 Y CB -0.226 38.343 38.460 0.182 0.000 0.983 49 Y HN 0.227 nan 8.280 nan 0.000 0.524 50 S N 0.314 116.045 115.700 0.052 0.000 2.370 50 S HA -0.200 4.271 4.470 0.001 0.000 0.226 50 S C 2.077 176.696 174.600 0.031 0.000 1.033 50 S CA 1.655 59.853 58.200 -0.003 0.000 1.011 50 S CB -0.590 62.615 63.200 0.009 0.000 0.852 50 S HN 0.446 nan 8.310 nan 0.000 0.457 51 L N -0.167 121.125 121.223 0.115 0.000 2.093 51 L HA -0.067 4.274 4.340 0.001 0.000 0.208 51 L C 2.238 179.382 176.870 0.457 0.000 1.085 51 L CA 1.161 56.176 54.840 0.291 0.000 0.755 51 L CB -0.479 41.778 42.059 0.330 0.000 0.904 51 L HN 0.259 nan 8.230 nan 0.000 0.435 52 F N 0.824 120.922 119.950 0.248 0.000 2.186 52 F HA -0.213 4.314 4.527 0.001 0.000 0.299 52 F C 2.577 178.374 175.800 -0.006 0.000 1.090 52 F CA 1.491 59.595 58.000 0.173 0.000 1.307 52 F CB -0.260 38.857 39.000 0.196 0.000 1.019 52 F HN 0.049 nan 8.300 nan 0.000 0.489 53 Q N 0.218 119.870 119.800 -0.247 0.000 2.061 53 Q HA -0.232 4.108 4.340 0.001 0.000 0.204 53 Q C 2.198 178.069 176.000 -0.214 0.000 0.984 53 Q CA 1.969 57.566 55.803 -0.343 0.000 0.846 53 Q CB -0.245 28.316 28.738 -0.295 0.000 0.902 53 Q HN 0.427 nan 8.270 nan 0.000 0.421 54 K N -0.036 120.316 120.400 -0.079 0.000 2.147 54 K HA -0.153 4.168 4.320 0.001 0.000 0.205 54 K C 1.852 178.416 176.600 -0.060 0.000 1.049 54 K CA 1.044 57.310 56.287 -0.034 0.000 0.936 54 K CB -0.215 32.319 32.500 0.057 0.000 0.722 54 K HN 0.129 nan 8.250 nan 0.000 0.446 55 F N 2.402 122.203 119.950 -0.248 0.000 2.126 55 F HA -0.266 4.262 4.527 0.002 0.000 0.299 55 F C 2.377 177.947 175.800 -0.384 0.000 1.096 55 F CA 2.099 59.837 58.000 -0.436 0.000 1.255 55 F CB -0.854 37.524 39.000 -1.036 0.000 0.997 55 F HN 0.063 nan 8.300 nan 0.000 0.479 56 T N -2.126 112.092 114.554 -0.558 0.000 2.788 56 T HA -0.214 4.137 4.350 0.001 0.000 0.268 56 T C 1.687 176.145 174.700 -0.404 0.000 1.044 56 T CA 1.717 63.490 62.100 -0.545 0.000 1.139 56 T CB -0.709 67.931 68.868 -0.381 0.000 0.867 56 T HN 0.530 nan 8.240 nan 0.000 0.454 57 E N 0.615 120.638 120.200 -0.296 0.000 2.072 57 E HA -0.037 4.314 4.350 0.001 0.000 0.190 57 E C 2.457 178.927 176.600 -0.217 0.000 0.982 57 E CA 0.759 57.036 56.400 -0.205 0.000 0.803 57 E CB -0.137 29.481 29.700 -0.136 0.000 0.755 57 E HN 0.301 nan 8.360 nan 0.000 0.453 58 R N 1.048 121.396 120.500 -0.252 0.000 2.081 58 R HA -0.114 4.226 4.340 0.001 0.000 0.235 58 R C 2.029 178.157 176.300 -0.287 0.000 1.131 58 R CA 1.115 57.085 56.100 -0.216 0.000 0.960 58 R CB -0.767 29.445 30.300 -0.147 0.000 0.856 58 R HN 0.035 nan 8.270 nan 0.000 0.436 59 V N 1.116 120.736 119.914 -0.489 0.000 2.343 59 V HA -0.242 3.879 4.120 0.001 0.000 0.247 59 V C 2.427 178.381 176.094 -0.234 0.000 1.051 59 V CA 2.212 64.267 62.300 -0.409 0.000 1.036 59 V CB -0.545 30.966 31.823 -0.519 0.000 0.654 59 V HN 0.416 nan 8.190 nan 0.000 0.451 60 K N 0.013 120.278 120.400 -0.225 0.000 2.057 60 K HA -0.257 4.064 4.320 0.001 0.000 0.207 60 K C 2.249 178.776 176.600 -0.122 0.000 1.049 60 K CA 1.998 58.192 56.287 -0.156 0.000 0.931 60 K CB -0.122 32.292 32.500 -0.144 0.000 0.714 60 K HN 0.607 nan 8.250 nan 0.000 0.440 61 E N 0.542 120.668 120.200 -0.122 0.000 2.072 61 E HA -0.167 4.184 4.350 0.001 0.000 0.191 61 E C 1.968 178.520 176.600 -0.078 0.000 0.985 61 E CA 0.858 57.205 56.400 -0.089 0.000 0.801 61 E CB -0.009 29.643 29.700 -0.080 0.000 0.750 61 E HN 0.328 nan 8.360 nan 0.000 0.452 62 L N 0.525 121.694 121.223 -0.090 0.000 2.275 62 L HA -0.063 4.278 4.340 0.001 0.000 0.215 62 L C 2.172 179.005 176.870 -0.061 0.000 1.119 62 L CA 1.455 56.254 54.840 -0.069 0.000 0.790 62 L CB -0.146 41.870 42.059 -0.072 0.000 0.919 62 L HN 0.305 nan 8.230 nan 0.000 0.443 63 T N -6.040 108.468 114.554 -0.076 0.000 3.129 63 T HA 0.095 4.446 4.350 0.001 0.000 0.267 63 T C 0.388 175.049 174.700 -0.066 0.000 1.018 63 T CA -0.401 61.656 62.100 -0.071 0.000 0.903 63 T CB 0.065 68.878 68.868 -0.092 0.000 1.067 63 T HN 0.159 nan 8.240 nan 0.000 0.549 64 D N 1.457 121.819 120.400 -0.063 0.000 2.772 64 D HA -0.187 4.454 4.640 0.001 0.000 0.233 64 D C 1.306 177.570 176.300 -0.060 0.000 1.143 64 D CA 1.558 55.524 54.000 -0.056 0.000 0.700 64 D CB -1.662 39.111 40.800 -0.046 0.000 1.076 64 D HN 0.980 nan 8.370 nan 0.000 0.430 65 G N -0.377 108.379 108.800 -0.073 0.000 2.179 65 G HA2 -0.420 3.541 3.960 0.001 0.000 0.260 65 G HA3 -0.420 3.541 3.960 0.001 0.000 0.260 65 G C 0.919 175.774 174.900 -0.075 0.000 0.977 65 G CA 0.744 45.799 45.100 -0.075 0.000 0.641 65 G HN 0.500 nan 8.290 nan 0.000 0.533 66 Q N -1.323 118.437 119.800 -0.067 0.000 2.311 66 Q HA 0.305 4.646 4.340 0.001 0.000 0.203 66 Q C 0.747 176.726 176.000 -0.035 0.000 0.954 66 Q CA 0.940 56.719 55.803 -0.040 0.000 0.885 66 Q CB 0.307 29.037 28.738 -0.014 0.000 0.963 66 Q HN 0.554 nan 8.270 nan 0.000 0.471 67 L N 0.893 122.046 121.223 -0.116 0.000 2.406 67 L HA 0.339 4.680 4.340 0.001 0.000 0.272 67 L C -1.426 175.331 176.870 -0.188 0.000 0.980 67 L CA -0.266 54.444 54.840 -0.217 0.000 0.831 67 L CB 1.837 43.673 42.059 -0.371 0.000 1.253 67 L HN -0.131 nan 8.230 nan 0.000 0.406 68 E N 4.052 124.156 120.200 -0.160 0.000 2.212 68 E HA 0.596 4.946 4.350 0.001 0.000 0.268 68 E C -1.351 175.221 176.600 -0.047 0.000 0.902 68 E CA -0.962 55.375 56.400 -0.106 0.000 0.779 68 E CB 2.944 32.603 29.700 -0.068 0.000 1.172 68 E HN 0.357 nan 8.360 nan 0.000 0.409 69 V N 2.693 122.590 119.914 -0.029 0.000 2.409 69 V HA 0.149 4.270 4.120 0.001 0.000 0.291 69 V C -0.214 175.911 176.094 0.051 0.000 1.020 69 V CA -0.654 61.704 62.300 0.097 0.000 0.848 69 V CB 1.493 33.388 31.823 0.119 0.000 0.990 69 V HN 0.616 nan 8.190 nan 0.000 0.430 70 Q N 7.936 127.823 119.800 0.144 0.000 2.322 70 Q HA 0.374 4.715 4.340 0.001 0.000 0.256 70 Q C -2.448 173.578 176.000 0.043 0.000 0.960 70 Q CA -1.764 54.065 55.803 0.045 0.000 0.934 70 Q CB 1.832 30.640 28.738 0.116 0.000 1.200 70 Q HN 0.477 nan 8.270 nan 0.000 0.435 71 P HA 0.194 nan 4.420 nan 0.000 0.279 71 P C -1.271 175.997 177.300 -0.052 0.000 1.239 71 P CA -0.107 63.080 63.100 0.145 0.000 0.789 71 P CB 0.594 32.274 31.700 -0.033 0.000 0.933 72 F N 3.180 123.488 119.950 0.595 0.000 2.539 72 F HA 0.395 4.923 4.527 0.001 0.000 0.318 72 F C -1.903 174.108 175.800 0.353 0.000 1.135 72 F CA -2.204 56.025 58.000 0.382 0.000 0.915 72 F CB 2.378 41.522 39.000 0.238 0.000 1.176 72 F HN 0.184 nan 8.300 nan 0.000 0.440 73 P HA 0.221 nan 4.420 nan 0.000 0.274 73 P C -0.767 176.548 177.300 0.026 0.000 1.256 73 P CA -0.369 62.652 63.100 -0.133 0.000 0.795 73 P CB 0.895 32.223 31.700 -0.620 0.000 1.038 74 A N 0.626 123.448 122.820 0.003 0.000 2.567 74 A HA 0.348 4.669 4.320 0.001 0.000 0.240 74 A C 1.530 179.117 177.584 0.005 0.000 1.053 74 A CA 0.944 52.993 52.037 0.019 0.000 0.755 74 A CB -1.782 17.239 19.000 0.036 0.000 0.978 74 A HN 0.910 nan 8.150 nan 0.000 0.507 75 G N 0.905 109.710 108.800 0.008 0.000 2.179 75 G HA2 -0.063 3.898 3.960 0.001 0.000 0.260 75 G HA3 -0.063 3.898 3.960 0.001 0.000 0.260 75 G C 1.153 176.068 174.900 0.025 0.000 0.977 75 G CA 1.209 46.311 45.100 0.002 0.000 0.641 75 G HN 1.974 nan 8.290 nan 0.000 0.533 76 A N -0.600 122.259 122.820 0.065 0.000 1.897 76 A HA 0.399 4.719 4.320 0.001 0.000 0.215 76 A C 2.523 180.131 177.584 0.040 0.000 1.181 76 A CA 2.741 54.837 52.037 0.099 0.000 0.620 76 A CB -0.281 18.866 19.000 0.244 0.000 0.821 76 A HN 1.059 nan 8.150 nan 0.000 0.443 77 V N -1.044 118.858 119.914 -0.020 0.000 2.436 77 V HA 0.123 4.244 4.120 0.001 0.000 0.240 77 V C 0.926 176.994 176.094 -0.044 0.000 1.040 77 V CA 1.325 63.562 62.300 -0.105 0.000 1.052 77 V CB -0.179 31.505 31.823 -0.232 0.000 0.707 77 V HN 0.559 nan 8.190 nan 0.000 0.469 78 V N -3.140 116.764 119.914 -0.016 0.000 3.181 78 V HA 0.929 5.050 4.120 0.001 0.000 0.308 78 V C 0.140 176.243 176.094 0.015 0.000 1.214 78 V CA -0.473 61.831 62.300 0.007 0.000 1.053 78 V CB 0.928 32.763 31.823 0.020 0.000 1.069 78 V HN 0.287 nan 8.190 nan 0.000 0.441 79 G N 0.238 109.050 108.800 0.020 0.000 2.614 79 G HA2 0.393 4.354 3.960 0.001 0.000 0.239 79 G HA3 0.393 4.354 3.960 0.001 0.000 0.239 79 G C 0.745 175.633 174.900 -0.018 0.000 1.240 79 G CA 0.578 45.671 45.100 -0.010 0.000 0.842 79 G HN 1.072 nan 8.290 nan 0.000 0.584 80 T N 1.386 115.850 114.554 -0.151 0.000 2.665 80 T HA -0.185 4.166 4.350 0.001 0.000 0.268 80 T C 1.876 176.572 174.700 -0.006 0.000 1.035 80 T CA 1.734 63.727 62.100 -0.179 0.000 1.151 80 T CB -0.290 68.300 68.868 -0.464 0.000 0.862 80 T HN 0.397 nan 8.240 nan 0.000 0.438 81 F N 1.428 121.465 119.950 0.146 0.000 2.748 81 F HA 0.114 4.641 4.527 0.001 0.000 0.299 81 F C 1.827 177.828 175.800 0.336 0.000 1.154 81 F CA -0.164 58.000 58.000 0.274 0.000 1.446 81 F CB -0.373 38.678 39.000 0.085 0.000 1.112 81 F HN 0.138 nan 8.300 nan 0.000 0.584 82 D N -0.692 119.906 120.400 0.331 0.000 2.339 82 D HA 0.049 4.690 4.640 0.001 0.000 0.217 82 D C 2.193 178.599 176.300 0.178 0.000 1.050 82 D CA 0.316 54.446 54.000 0.216 0.000 0.856 82 D CB -0.042 40.836 40.800 0.130 0.000 0.922 82 D HN 0.275 nan 8.370 nan 0.000 0.518 83 M N -0.319 119.435 119.600 0.255 0.000 2.117 83 M HA -0.135 4.346 4.480 0.001 0.000 0.262 83 M C 2.004 178.326 176.300 0.037 0.000 1.065 83 M CA 1.131 56.536 55.300 0.175 0.000 1.114 83 M CB -0.328 32.447 32.600 0.292 0.000 1.361 83 M HN -0.000 nan 8.290 nan 0.000 0.408 84 F N 1.871 121.613 119.950 -0.347 0.000 2.043 84 F HA -0.346 4.182 4.527 0.001 0.000 0.297 84 F C 2.063 177.692 175.800 -0.285 0.000 1.118 84 F CA 2.035 59.661 58.000 -0.622 0.000 1.202 84 F CB -0.229 38.063 39.000 -1.180 0.000 0.965 84 F HN 0.178 nan 8.300 nan 0.000 0.482 85 D N 0.217 120.695 120.400 0.131 0.000 2.144 85 D HA -0.138 4.503 4.640 0.001 0.000 0.200 85 D C 2.301 178.595 176.300 -0.010 0.000 0.978 85 D CA 1.349 55.398 54.000 0.081 0.000 0.833 85 D CB -0.592 40.266 40.800 0.096 0.000 0.961 85 D HN 0.413 nan 8.370 nan 0.000 0.470 86 A N 0.651 123.465 122.820 -0.011 0.000 1.969 86 A HA -0.096 4.224 4.320 0.001 0.000 0.218 86 A C 2.488 180.031 177.584 -0.069 0.000 1.169 86 A CA 0.894 52.914 52.037 -0.029 0.000 0.635 86 A CB -0.493 18.498 19.000 -0.015 0.000 0.810 86 A HN 0.140 nan 8.150 nan 0.000 0.445 87 V N -0.222 119.625 119.914 -0.112 0.000 2.591 87 V HA -0.181 3.939 4.120 0.001 0.000 0.249 87 V C 2.365 178.356 176.094 -0.171 0.000 1.053 87 V CA 2.046 64.256 62.300 -0.150 0.000 1.068 87 V CB -0.532 31.176 31.823 -0.191 0.000 0.689 87 V HN 0.515 nan 8.190 nan 0.000 0.462 88 K N 0.463 120.739 120.400 -0.206 0.000 2.097 88 K HA -0.161 4.160 4.320 0.001 0.000 0.206 88 K C 2.187 178.736 176.600 -0.085 0.000 1.049 88 K CA 1.926 58.111 56.287 -0.169 0.000 0.933 88 K CB -0.305 32.099 32.500 -0.160 0.000 0.717 88 K HN 0.700 nan 8.250 nan 0.000 0.442 89 T N -3.568 110.949 114.554 -0.062 0.000 3.067 89 T HA 0.110 4.461 4.350 0.001 0.000 0.261 89 T C 1.434 176.112 174.700 -0.037 0.000 1.110 89 T CA 0.778 62.857 62.100 -0.035 0.000 1.113 89 T CB 0.362 69.218 68.868 -0.020 0.000 0.917 89 T HN 0.351 nan 8.240 nan 0.000 0.499 90 G N 0.188 108.954 108.800 -0.056 0.000 2.194 90 G HA2 -0.299 3.662 3.960 0.001 0.000 0.236 90 G HA3 -0.299 3.662 3.960 0.001 0.000 0.236 90 G C 0.926 175.800 174.900 -0.043 0.000 0.987 90 G CA 0.172 45.240 45.100 -0.053 0.000 0.635 90 G HN 0.492 nan 8.290 nan 0.000 0.520 91 V N 0.290 120.179 119.914 -0.041 0.000 2.469 91 V HA 0.104 4.225 4.120 0.001 0.000 0.251 91 V C 1.616 177.677 176.094 -0.056 0.000 1.064 91 V CA 1.925 64.200 62.300 -0.040 0.000 1.066 91 V CB -0.173 31.627 31.823 -0.038 0.000 0.667 91 V HN 0.443 nan 8.190 nan 0.000 0.461 92 L N -0.237 120.949 121.223 -0.062 0.000 2.334 92 L HA 0.379 4.720 4.340 0.001 0.000 0.276 92 L C 0.757 177.583 176.870 -0.073 0.000 1.014 92 L CA -0.503 54.302 54.840 -0.058 0.000 0.815 92 L CB 1.860 43.892 42.059 -0.045 0.000 1.268 92 L HN 0.062 nan 8.230 nan 0.000 0.428 93 D N 1.636 121.995 120.400 -0.068 0.000 2.249 93 D HA 0.116 4.757 4.640 0.001 0.000 0.205 93 D C 0.614 176.741 176.300 -0.287 0.000 0.962 93 D CA 0.635 54.502 54.000 -0.223 0.000 0.860 93 D CB 0.912 41.537 40.800 -0.291 0.000 0.955 93 D HN 0.677 nan 8.370 nan 0.000 0.505 94 G N -0.014 108.725 108.800 -0.102 0.000 2.600 94 G HA2 0.583 4.544 3.960 0.001 0.000 0.293 94 G HA3 0.583 4.544 3.960 0.001 0.000 0.293 94 G C -1.352 173.582 174.900 0.056 0.000 1.408 94 G CA -0.681 44.389 45.100 -0.049 0.000 0.782 94 G HN 0.037 nan 8.290 nan 0.000 0.482 95 M N -0.625 118.993 119.600 0.031 0.000 2.569 95 M HA 0.604 5.085 4.480 0.001 0.000 0.279 95 M C -1.735 174.416 176.300 -0.249 0.000 1.253 95 M CA -0.983 54.304 55.300 -0.022 0.000 0.867 95 M CB 2.700 35.320 32.600 0.034 0.000 1.727 95 M HN 0.480 nan 8.290 nan 0.000 0.467 96 N N 2.630 121.063 118.700 -0.445 0.000 2.841 96 N HA 0.458 5.199 4.740 0.001 0.000 0.257 96 N C -3.139 171.945 175.510 -0.711 0.000 1.396 96 N CA -1.153 51.372 53.050 -0.875 0.000 0.823 96 N CB 1.845 39.624 38.487 -1.179 0.000 1.162 96 N HN 0.512 nan 8.380 nan 0.000 0.503 97 P HA 0.403 nan 4.420 nan 0.000 0.289 97 P C -1.007 175.774 177.300 -0.866 0.000 1.300 97 P CA -0.550 62.241 63.100 -0.515 0.000 0.828 97 P CB 1.245 32.918 31.700 -0.044 0.000 1.235 98 F N -0.258 119.152 119.950 -0.901 0.000 2.404 98 F HA 0.183 4.711 4.527 0.001 0.000 0.358 98 F C 1.978 177.271 175.800 -0.846 0.000 1.120 98 F CA 0.383 57.812 58.000 -0.952 0.000 1.144 98 F CB 0.176 38.403 39.000 -1.288 0.000 1.133 98 F HN 0.183 nan 8.300 nan 0.000 0.495 99 T N 2.927 117.279 114.554 -0.336 0.000 2.737 99 T HA -0.220 4.131 4.350 0.001 0.000 0.269 99 T C 1.909 176.498 174.700 -0.185 0.000 1.040 99 T CA 1.618 63.635 62.100 -0.138 0.000 1.142 99 T CB -0.305 68.644 68.868 0.136 0.000 0.861 99 T HN 0.510 nan 8.240 nan 0.000 0.456 100 L N -1.144 119.963 121.223 -0.193 0.000 2.633 100 L HA 0.145 4.486 4.340 0.001 0.000 0.235 100 L C 1.694 178.511 176.870 -0.088 0.000 1.163 100 L CA 0.837 55.606 54.840 -0.119 0.000 0.859 100 L CB -1.751 40.230 42.059 -0.130 0.000 0.973 100 L HN 0.060 nan 8.230 nan 0.000 0.451 101 Y N -0.476 119.559 120.300 -0.442 0.000 2.403 101 Y HA -0.109 4.442 4.550 0.002 0.000 0.291 101 Y C 1.473 177.163 175.900 -0.350 0.000 1.143 101 Y CA 0.236 58.023 58.100 -0.523 0.000 1.257 101 Y CB -0.946 36.991 38.460 -0.871 0.000 0.984 101 Y HN 0.371 nan 8.280 nan 0.000 0.550 102 W N -1.387 120.063 121.300 0.250 0.000 3.330 102 W HA 0.410 5.071 4.660 0.002 0.000 0.348 102 W C 2.025 178.560 176.519 0.026 0.000 1.205 102 W CA 0.163 57.550 57.345 0.070 0.000 1.841 102 W CB -0.260 29.263 29.460 0.104 0.000 1.084 102 W HN -0.126 nan 8.180 nan 0.000 0.665 103 A N 1.034 123.976 122.820 0.204 0.000 1.986 103 A HA -0.131 4.190 4.320 0.001 0.000 0.220 103 A C 2.254 180.014 177.584 0.293 0.000 1.171 103 A CA 1.994 54.164 52.037 0.222 0.000 0.640 103 A CB -1.122 17.918 19.000 0.067 0.000 0.811 103 A HN 0.385 nan 8.150 nan 0.000 0.451 104 G N -0.204 108.707 108.800 0.185 0.000 2.448 104 G HA2 -0.113 3.848 3.960 0.001 0.000 0.218 104 G HA3 -0.113 3.848 3.960 0.001 0.000 0.218 104 G C 1.638 176.563 174.900 0.040 0.000 1.135 104 G CA 0.858 46.030 45.100 0.120 0.000 0.784 104 G HN 0.748 nan 8.290 nan 0.000 0.543 105 R N -1.411 119.092 120.500 0.005 0.000 2.279 105 R HA 0.398 4.739 4.340 0.001 0.000 0.195 105 R C 0.553 176.815 176.300 -0.063 0.000 0.905 105 R CA 0.015 56.062 56.100 -0.089 0.000 1.044 105 R CB 0.216 30.354 30.300 -0.271 0.000 1.056 105 R HN 0.248 nan 8.270 nan 0.000 0.535 106 M N 1.765 121.368 119.600 0.005 0.000 1.980 106 M HA 0.324 4.805 4.480 0.001 0.000 0.282 106 M C -2.267 174.120 176.300 0.144 0.000 0.878 106 M CA -2.178 53.140 55.300 0.030 0.000 0.900 106 M CB 2.473 35.044 32.600 -0.049 0.000 1.577 106 M HN -0.222 nan 8.290 nan 0.000 0.396 107 P HA -0.211 nan 4.420 nan 0.000 0.218 107 P C 1.530 179.066 177.300 0.393 0.000 1.152 107 P CA 1.087 64.372 63.100 0.308 0.000 0.857 107 P CB 0.273 32.090 31.700 0.195 0.000 0.787 108 V N -0.011 120.088 119.914 0.308 0.000 2.594 108 V HA -0.222 3.899 4.120 0.001 0.000 0.253 108 V C 2.124 178.415 176.094 0.329 0.000 1.069 108 V CA 2.761 65.276 62.300 0.359 0.000 1.082 108 V CB -1.641 30.325 31.823 0.239 0.000 0.680 108 V HN 0.303 nan 8.190 nan 0.000 0.469 109 T N -1.972 112.726 114.554 0.241 0.000 3.007 109 T HA -0.028 4.322 4.350 0.001 0.000 0.270 109 T C 1.785 176.557 174.700 0.120 0.000 1.107 109 T CA 1.181 63.427 62.100 0.242 0.000 1.118 109 T CB -0.503 68.549 68.868 0.308 0.000 0.889 109 T HN 0.593 nan 8.240 nan 0.000 0.506 110 A N 0.347 123.170 122.820 0.005 0.000 2.119 110 A HA 0.298 4.619 4.320 0.001 0.000 0.217 110 A C 1.455 178.752 177.584 -0.478 0.000 1.153 110 A CA 0.465 52.286 52.037 -0.361 0.000 0.692 110 A CB -0.760 17.813 19.000 -0.712 0.000 0.799 110 A HN 0.582 nan 8.150 nan 0.000 0.458 111 F N -1.320 118.664 119.950 0.058 0.000 2.678 111 F HA 0.334 4.862 4.527 0.001 0.000 0.305 111 F C 1.139 177.095 175.800 0.260 0.000 1.090 111 F CA 0.043 58.117 58.000 0.124 0.000 1.272 111 F CB 0.343 39.338 39.000 -0.009 0.000 1.060 111 F HN 0.031 nan 8.300 nan 0.000 0.576 112 L N -1.208 120.240 121.223 0.375 0.000 2.628 112 L HA 0.246 4.587 4.340 0.001 0.000 0.229 112 L C 0.567 177.633 176.870 0.326 0.000 1.137 112 L CA 0.216 55.363 54.840 0.510 0.000 0.909 112 L CB 0.098 42.451 42.059 0.490 0.000 1.137 112 L HN 0.015 nan 8.230 nan 0.000 0.470 113 S N -0.882 114.796 115.700 -0.038 0.000 2.579 113 S HA 0.409 4.880 4.470 0.001 0.000 0.272 113 S C -0.276 173.929 174.600 -0.658 0.000 1.141 113 S CA -0.593 57.341 58.200 -0.443 0.000 0.843 113 S CB 1.668 64.730 63.200 -0.230 0.000 1.122 113 S HN 0.178 nan 8.310 nan 0.000 0.468 114 S N 2.184 117.342 115.700 -0.903 0.000 2.563 114 S HA 0.408 4.879 4.470 0.001 0.000 0.284 114 S C -0.481 173.977 174.600 -0.235 0.000 1.331 114 S CA 0.003 57.853 58.200 -0.584 0.000 1.047 114 S CB -0.359 62.551 63.200 -0.483 0.000 0.859 114 S HN 0.788 nan 8.310 nan 0.000 0.514 115 Y N -0.596 119.631 120.300 -0.123 0.000 2.602 115 Y HA 0.797 5.348 4.550 0.002 0.000 0.342 115 Y C 0.108 176.001 175.900 -0.012 0.000 1.029 115 Y CA -1.587 56.418 58.100 -0.160 0.000 1.080 115 Y CB 0.492 38.765 38.460 -0.312 0.000 1.284 115 Y HN 0.865 nan 8.280 nan 0.000 0.485 116 A N 2.624 125.564 122.820 0.201 0.000 2.573 116 A HA 0.228 4.549 4.320 0.001 0.000 0.250 116 A C 0.685 178.509 177.584 0.400 0.000 1.049 116 A CA 0.377 52.531 52.037 0.195 0.000 0.767 116 A CB -1.180 17.873 19.000 0.090 0.000 0.965 116 A HN 1.142 nan 8.150 nan 0.000 0.514 117 L N 0.647 122.006 121.223 0.226 0.000 4.179 117 L HA -0.299 4.042 4.340 0.001 0.000 0.418 117 L C 1.199 178.316 176.870 0.412 0.000 1.168 117 L CA 0.477 55.495 54.840 0.296 0.000 0.972 117 L CB -2.129 40.105 42.059 0.291 0.000 2.005 117 L HN 0.978 nan 8.230 nan 0.000 0.935 118 G N -0.195 108.670 108.800 0.109 0.000 2.773 118 G HA2 0.612 4.573 3.960 0.001 0.000 0.186 118 G HA3 0.612 4.573 3.960 0.001 0.000 0.186 118 G C 0.061 174.942 174.900 -0.031 0.000 1.411 118 G CA -0.852 44.134 45.100 -0.190 0.000 1.054 118 G HN 0.061 nan 8.290 nan 0.000 0.579 119 L N 1.239 122.295 121.223 -0.278 0.000 2.578 119 L HA 0.107 4.448 4.340 0.001 0.000 0.279 119 L C 0.241 177.194 176.870 0.138 0.000 1.227 119 L CA 0.204 54.871 54.840 -0.288 0.000 0.900 119 L CB 0.538 42.169 42.059 -0.714 0.000 1.144 119 L HN 0.739 nan 8.230 nan 0.000 0.496 120 D N 1.163 121.674 120.400 0.185 0.000 2.582 120 D HA 0.139 4.779 4.640 0.001 0.000 0.246 120 D C 0.161 176.588 176.300 0.212 0.000 1.334 120 D CA -0.352 53.783 54.000 0.225 0.000 0.805 120 D CB 0.429 41.350 40.800 0.202 0.000 1.087 120 D HN 0.308 nan 8.370 nan 0.000 0.499 121 R N 0.341 120.978 120.500 0.229 0.000 2.686 121 R HA 0.409 4.750 4.340 0.001 0.000 0.286 121 R C -2.128 174.349 176.300 0.294 0.000 0.969 121 R CA -1.871 54.358 56.100 0.214 0.000 0.898 121 R CB 1.961 32.356 30.300 0.158 0.000 1.183 121 R HN -0.257 nan 8.270 nan 0.000 0.456 122 P HA -0.239 nan 4.420 nan 0.000 0.216 122 P C 0.426 177.969 177.300 0.406 0.000 1.153 122 P CA 1.671 64.932 63.100 0.268 0.000 0.858 122 P CB 0.158 31.912 31.700 0.091 0.000 0.789 123 D N -1.144 119.443 120.400 0.311 0.000 2.218 123 D HA -0.201 4.440 4.640 0.001 0.000 0.204 123 D C 1.776 178.249 176.300 0.288 0.000 0.976 123 D CA 1.067 55.232 54.000 0.275 0.000 0.853 123 D CB -0.894 39.992 40.800 0.143 0.000 0.939 123 D HN 0.237 nan 8.370 nan 0.000 0.481 124 Q N -0.823 119.127 119.800 0.249 0.000 2.083 124 Q HA -0.046 4.295 4.340 0.001 0.000 0.198 124 Q C 1.553 177.692 176.000 0.231 0.000 0.969 124 Q CA 1.109 57.028 55.803 0.193 0.000 0.838 124 Q CB -0.219 28.453 28.738 -0.110 0.000 0.900 124 Q HN 0.447 nan 8.270 nan 0.000 0.436 125 W N 0.916 122.398 121.300 0.304 0.000 2.402 125 W HA -0.117 4.544 4.660 0.002 0.000 0.286 125 W C 2.204 179.069 176.519 0.577 0.000 1.221 125 W CA 0.996 58.595 57.345 0.423 0.000 1.257 125 W CB 0.046 29.704 29.460 0.330 0.000 1.120 125 W HN 0.189 nan 8.180 nan 0.000 0.551 126 E N -0.319 120.279 120.200 0.663 0.000 2.072 126 E HA -0.155 4.196 4.350 0.001 0.000 0.191 126 E C 2.057 178.988 176.600 0.551 0.000 0.985 126 E CA 2.158 58.964 56.400 0.678 0.000 0.801 126 E CB -0.492 29.609 29.700 0.668 0.000 0.750 126 E HN -0.017 nan 8.360 nan 0.000 0.452 127 T N -0.336 114.441 114.554 0.373 0.000 2.708 127 T HA -0.163 4.188 4.350 0.001 0.000 0.266 127 T C 1.195 175.933 174.700 0.063 0.000 1.037 127 T CA 1.358 63.569 62.100 0.185 0.000 1.146 127 T CB -0.599 68.324 68.868 0.091 0.000 0.865 127 T HN 0.431 nan 8.240 nan 0.000 0.435 128 W N 0.925 122.172 121.300 -0.087 0.000 2.355 128 W HA -0.076 4.584 4.660 0.001 0.000 0.309 128 W C 1.626 178.036 176.519 -0.183 0.000 1.206 128 W CA 0.802 57.994 57.345 -0.254 0.000 1.284 128 W CB -0.659 28.599 29.460 -0.336 0.000 1.145 128 W HN 0.171 nan 8.180 nan 0.000 0.502 129 F N -1.276 118.580 119.950 -0.158 0.000 2.113 129 F HA -0.146 4.382 4.527 0.001 0.000 0.297 129 F C 1.958 177.403 175.800 -0.591 0.000 1.103 129 F CA 1.932 59.635 58.000 -0.496 0.000 1.248 129 F CB -1.116 37.687 39.000 -0.329 0.000 0.999 129 F HN -0.184 nan 8.300 nan 0.000 0.475 130 Y N -1.445 118.942 120.300 0.145 0.000 2.511 130 Y HA 0.008 4.559 4.550 0.001 0.000 0.279 130 Y C 2.028 177.930 175.900 0.004 0.000 1.157 130 Y CA 0.631 58.788 58.100 0.095 0.000 1.300 130 Y CB 0.080 38.659 38.460 0.198 0.000 1.052 130 Y HN 0.083 nan 8.280 nan 0.000 0.529 131 S N -2.439 113.264 115.700 0.005 0.000 2.648 131 S HA 0.138 4.609 4.470 0.001 0.000 0.270 131 S C 0.810 175.308 174.600 -0.171 0.000 1.082 131 S CA -0.271 57.899 58.200 -0.050 0.000 1.116 131 S CB -0.451 62.736 63.200 -0.022 0.000 1.040 131 S HN 0.266 nan 8.310 nan 0.000 0.572 132 L N 1.697 122.736 121.223 -0.307 0.000 2.628 132 L HA 0.468 4.809 4.340 0.001 0.000 0.229 132 L C 1.689 178.275 176.870 -0.473 0.000 1.137 132 L CA 0.520 55.133 54.840 -0.377 0.000 0.909 132 L CB -0.027 41.781 42.059 -0.417 0.000 1.137 132 L HN 0.670 nan 8.230 nan 0.000 0.470 133 G N -0.368 108.137 108.800 -0.492 0.000 2.194 133 G HA2 -0.261 3.700 3.960 0.001 0.000 0.236 133 G HA3 -0.261 3.700 3.960 0.001 0.000 0.236 133 G C 0.973 175.448 174.900 -0.708 0.000 0.987 133 G CA 0.107 44.932 45.100 -0.458 0.000 0.635 133 G HN 0.402 nan 8.290 nan 0.000 0.520 134 G N 0.682 108.647 108.800 -1.391 0.000 2.446 134 G HA2 0.020 3.980 3.960 0.001 0.000 0.217 134 G HA3 0.020 3.980 3.960 0.001 0.000 0.217 134 G C 1.767 176.134 174.900 -0.888 0.000 1.168 134 G CA 1.722 45.595 45.100 -2.045 0.000 0.771 134 G HN 1.059 nan 8.290 nan 0.000 0.551 135 L N 0.930 121.888 121.223 -0.442 0.000 2.042 135 L HA -0.041 4.300 4.340 0.001 0.000 0.210 135 L C 2.208 179.009 176.870 -0.116 0.000 1.076 135 L CA 2.607 57.406 54.840 -0.068 0.000 0.749 135 L CB -0.655 41.327 42.059 -0.129 0.000 0.893 135 L HN 0.270 nan 8.230 nan 0.000 0.432 136 D N -0.958 119.350 120.400 -0.153 0.000 2.178 136 D HA -0.185 4.456 4.640 0.001 0.000 0.202 136 D C 2.166 178.427 176.300 -0.064 0.000 0.974 136 D CA 1.355 55.309 54.000 -0.078 0.000 0.841 136 D CB -0.057 40.706 40.800 -0.061 0.000 0.953 136 D HN 0.490 nan 8.370 nan 0.000 0.478 137 I N 0.286 120.792 120.570 -0.107 0.000 2.202 137 I HA -0.227 3.944 4.170 0.001 0.000 0.242 137 I C 2.477 178.558 176.117 -0.060 0.000 1.091 137 I CA 1.014 62.306 61.300 -0.013 0.000 1.368 137 I CB -0.364 37.653 38.000 0.028 0.000 1.058 137 I HN 0.029 nan 8.210 nan 0.000 0.410 138 A N 0.968 123.719 122.820 -0.115 0.000 1.883 138 A HA -0.207 4.114 4.320 0.001 0.000 0.217 138 A C 2.427 179.963 177.584 -0.081 0.000 1.186 138 A CA 1.517 53.449 52.037 -0.176 0.000 0.624 138 A CB -0.581 18.041 19.000 -0.629 0.000 0.822 138 A HN 0.308 nan 8.150 nan 0.000 0.444 139 R N -0.879 119.559 120.500 -0.102 0.000 2.081 139 R HA -0.078 4.263 4.340 0.001 0.000 0.235 139 R C 2.466 178.755 176.300 -0.018 0.000 1.131 139 R CA 1.441 57.493 56.100 -0.080 0.000 0.960 139 R CB -0.315 29.927 30.300 -0.096 0.000 0.856 139 R HN 0.502 nan 8.270 nan 0.000 0.436 140 R N 0.300 120.785 120.500 -0.026 0.000 2.066 140 R HA -0.058 4.283 4.340 0.001 0.000 0.232 140 R C 2.376 178.550 176.300 -0.209 0.000 1.131 140 R CA 1.370 57.466 56.100 -0.006 0.000 0.955 140 R CB -0.343 30.031 30.300 0.124 0.000 0.851 140 R HN 0.188 nan 8.270 nan 0.000 0.432 141 A N 0.524 122.998 122.820 -0.577 0.000 1.877 141 A HA -0.163 4.158 4.320 0.001 0.000 0.216 141 A C 1.931 179.261 177.584 -0.423 0.000 1.186 141 A CA 1.292 52.737 52.037 -0.987 0.000 0.620 141 A CB -0.654 17.721 19.000 -1.041 0.000 0.822 141 A HN 0.233 nan 8.150 nan 0.000 0.443 142 F N 0.065 119.881 119.950 -0.224 0.000 2.234 142 F HA -0.024 4.503 4.527 0.001 0.000 0.299 142 F C 2.745 178.496 175.800 -0.081 0.000 1.087 142 F CA 0.875 58.809 58.000 -0.110 0.000 1.340 142 F CB -0.296 38.655 39.000 -0.082 0.000 1.031 142 F HN 0.260 nan 8.300 nan 0.000 0.500 143 A N -0.110 122.774 122.820 0.106 0.000 1.940 143 A HA -0.223 4.098 4.320 0.001 0.000 0.219 143 A C 2.071 179.699 177.584 0.073 0.000 1.176 143 A CA 1.779 53.879 52.037 0.105 0.000 0.631 143 A CB -0.723 18.348 19.000 0.119 0.000 0.814 143 A HN 0.428 nan 8.150 nan 0.000 0.446 144 E N -0.585 119.638 120.200 0.038 0.000 2.265 144 E HA -0.143 4.208 4.350 0.001 0.000 0.196 144 E C 1.223 177.848 176.600 0.041 0.000 0.996 144 E CA 0.791 57.221 56.400 0.050 0.000 0.832 144 E CB 0.013 29.753 29.700 0.066 0.000 0.756 144 E HN 0.570 nan 8.360 nan 0.000 0.491 145 Q N -0.796 119.018 119.800 0.022 0.000 2.280 145 Q HA 0.103 4.444 4.340 0.001 0.000 0.201 145 Q C 0.829 176.822 176.000 -0.011 0.000 0.890 145 Q CA 0.496 56.313 55.803 0.025 0.000 0.947 145 Q CB 1.304 30.058 28.738 0.027 0.000 1.081 145 Q HN 0.342 nan 8.270 nan 0.000 0.502 146 G N 1.253 110.064 108.800 0.018 0.000 2.198 146 G HA2 -0.252 3.709 3.960 0.001 0.000 0.257 146 G HA3 -0.252 3.709 3.960 0.001 0.000 0.257 146 G C -0.225 174.669 174.900 -0.009 0.000 1.042 146 G CA 0.178 45.286 45.100 0.013 0.000 0.791 146 G HN 0.267 nan 8.290 nan 0.000 0.502 147 L N -1.415 119.823 121.223 0.025 0.000 2.388 147 L HA 0.756 5.097 4.340 0.001 0.000 0.264 147 L C -0.561 176.354 176.870 0.074 0.000 0.998 147 L CA -1.321 53.526 54.840 0.012 0.000 0.817 147 L CB 2.061 44.114 42.059 -0.009 0.000 1.338 147 L HN 0.070 nan 8.230 nan 0.000 0.414 148 F N 2.093 121.937 119.950 -0.176 0.000 2.375 148 F HA 0.345 4.873 4.527 0.002 0.000 0.361 148 F C -0.554 175.017 175.800 -0.381 0.000 1.117 148 F CA -0.673 57.136 58.000 -0.319 0.000 1.037 148 F CB 0.706 39.297 39.000 -0.680 0.000 1.192 148 F HN 0.305 nan 8.300 nan 0.000 0.452 149 Y N 6.690 126.350 120.300 -1.066 0.000 2.486 149 Y HA 0.315 4.866 4.550 0.001 0.000 0.348 149 Y C 0.372 175.629 175.900 -1.071 0.000 1.000 149 Y CA -0.104 57.399 58.100 -0.996 0.000 1.253 149 Y CB 0.823 38.740 38.460 -0.905 0.000 1.140 149 Y HN 0.526 nan 8.280 nan 0.000 0.526 150 V N 5.347 124.729 119.914 -0.887 0.000 2.273 150 V HA 0.176 4.296 4.120 0.001 0.000 0.242 150 V C 1.179 177.021 176.094 -0.420 0.000 1.035 150 V CA 1.486 63.514 62.300 -0.453 0.000 1.013 150 V CB -0.900 30.913 31.823 -0.018 0.000 0.652 150 V HN 0.998 nan 8.190 nan 0.000 0.452 151 G N -0.718 107.657 108.800 -0.708 0.000 2.368 151 G HA2 0.422 4.383 3.960 0.001 0.000 0.293 151 G HA3 0.422 4.383 3.960 0.001 0.000 0.293 151 G C -3.400 171.130 174.900 -0.616 0.000 1.467 151 G CA -0.632 44.163 45.100 -0.509 0.000 0.804 151 G HN 0.038 nan 8.290 nan 0.000 0.535 152 P HA 0.468 nan 4.420 nan 0.000 0.277 152 P C -0.587 176.512 177.300 -0.335 0.000 1.240 152 P CA -0.315 62.504 63.100 -0.468 0.000 0.798 152 P CB 2.018 33.268 31.700 -0.749 0.000 0.979 153 V N 3.817 123.545 119.914 -0.310 0.000 2.378 153 V HA 0.138 4.259 4.120 0.001 0.000 0.288 153 V C 0.679 176.607 176.094 -0.277 0.000 1.016 153 V CA -0.588 61.530 62.300 -0.302 0.000 0.840 153 V CB 1.114 32.745 31.823 -0.320 0.000 0.994 153 V HN 0.516 nan 8.190 nan 0.000 0.431 154 Q N 3.567 123.146 119.800 -0.368 0.000 2.432 154 Q HA 0.182 4.523 4.340 0.001 0.000 0.264 154 Q C 0.341 176.441 176.000 0.168 0.000 1.035 154 Q CA 0.343 55.968 55.803 -0.298 0.000 0.908 154 Q CB 1.362 29.529 28.738 -0.952 0.000 1.280 154 Q HN 0.957 nan 8.270 nan 0.000 0.455 155 H N -0.563 118.622 119.070 0.192 0.000 2.587 155 H HA 0.118 4.675 4.556 0.002 0.000 0.133 155 H C -0.672 174.773 175.328 0.195 0.000 1.140 155 H CA 0.189 56.400 56.048 0.271 0.000 1.119 155 H CB 1.541 31.464 29.762 0.269 0.000 0.844 155 H HN 0.639 nan 8.280 nan 0.000 0.265 156 D N -0.135 120.051 120.400 -0.357 0.000 2.913 156 D HA 0.186 4.827 4.640 0.001 0.000 0.293 156 D C -1.144 174.983 176.300 -0.287 0.000 1.238 156 D CA -0.021 53.742 54.000 -0.395 0.000 0.738 156 D CB 0.645 40.994 40.800 -0.750 0.000 1.254 156 D HN 0.272 nan 8.370 nan 0.000 0.429 157 L N 0.049 121.177 121.223 -0.158 0.000 2.567 157 L HA 0.674 5.015 4.340 0.001 0.000 0.238 157 L C 0.157 176.940 176.870 -0.146 0.000 1.168 157 L CA -0.313 54.453 54.840 -0.123 0.000 0.817 157 L CB -0.049 41.990 42.059 -0.033 0.000 1.409 157 L HN 0.379 nan 8.230 nan 0.000 0.502 158 N N -0.836 117.782 118.700 -0.137 0.000 2.265 158 N HA 0.774 5.515 4.740 0.001 0.000 0.300 158 N C -1.089 174.473 175.510 0.087 0.000 1.148 158 N CA -0.853 52.169 53.050 -0.046 0.000 0.772 158 N CB 2.670 41.117 38.487 -0.067 0.000 1.434 158 N HN 0.764 nan 8.380 nan 0.000 0.481 159 I N -1.959 118.726 120.570 0.192 0.000 3.067 159 I HA 0.649 4.820 4.170 0.001 0.000 0.312 159 I C -1.129 175.134 176.117 0.243 0.000 1.073 159 I CA -0.992 60.436 61.300 0.213 0.000 1.016 159 I CB 1.810 39.886 38.000 0.127 0.000 1.227 159 I HN 0.349 nan 8.210 nan 0.000 0.456 160 I N 1.838 122.481 120.570 0.121 0.000 2.509 160 I HA 0.417 4.588 4.170 0.001 0.000 0.293 160 I C -0.684 175.396 176.117 -0.061 0.000 1.020 160 I CA -0.526 60.830 61.300 0.092 0.000 1.088 160 I CB 1.697 39.719 38.000 0.037 0.000 1.267 160 I HN 0.520 nan 8.210 nan 0.000 0.430 161 H N 3.548 122.687 119.070 0.116 0.000 2.466 161 H HA 0.478 5.035 4.556 0.002 0.000 0.338 161 H C -0.863 174.492 175.328 0.044 0.000 1.091 161 H CA -0.449 55.669 56.048 0.115 0.000 1.207 161 H CB 2.320 32.189 29.762 0.179 0.000 1.466 161 H HN 0.438 nan 8.280 nan 0.000 0.493 162 S N 1.491 117.284 115.700 0.154 0.000 2.541 162 S HA 0.206 4.676 4.470 0.001 0.000 0.280 162 S C 0.605 175.317 174.600 0.188 0.000 1.112 162 S CA -0.846 57.414 58.200 0.099 0.000 0.925 162 S CB 1.424 64.631 63.200 0.012 0.000 1.067 162 S HN 0.672 nan 8.310 nan 0.000 0.479 163 K N 1.648 122.111 120.400 0.104 0.000 2.366 163 K HA 0.174 4.495 4.320 0.001 0.000 0.198 163 K C 0.168 176.898 176.600 0.217 0.000 1.044 163 K CA 0.704 57.066 56.287 0.125 0.000 0.973 163 K CB 0.147 32.662 32.500 0.026 0.000 0.767 163 K HN 0.365 nan 8.250 nan 0.000 0.475 164 K N 0.921 121.381 120.400 0.099 0.000 2.385 164 K HA 0.270 4.591 4.320 0.001 0.000 0.248 164 K C -2.808 173.542 176.600 -0.418 0.000 0.955 164 K CA -2.403 53.848 56.287 -0.059 0.000 0.816 164 K CB 2.094 34.541 32.500 -0.087 0.000 1.250 164 K HN -0.210 nan 8.250 nan 0.000 0.434 165 P HA 0.094 nan 4.420 nan 0.000 0.270 165 P C -0.708 176.308 177.300 -0.474 0.000 1.242 165 P CA 0.331 62.883 63.100 -0.913 0.000 0.768 165 P CB 0.177 31.389 31.700 -0.814 0.000 0.820 166 I N 5.311 125.630 120.570 -0.418 0.000 2.337 166 I HA 0.281 4.452 4.170 0.001 0.000 0.285 166 I C 1.477 177.436 176.117 -0.263 0.000 1.041 166 I CA -0.460 60.601 61.300 -0.398 0.000 1.199 166 I CB 1.161 38.796 38.000 -0.610 0.000 1.370 166 I HN 0.203 nan 8.210 nan 0.000 0.470 167 R N 5.339 125.730 120.500 -0.181 0.000 2.397 167 R HA 0.248 4.589 4.340 0.001 0.000 0.241 167 R C 0.066 176.369 176.300 0.004 0.000 0.914 167 R CA -0.026 56.027 56.100 -0.078 0.000 1.071 167 R CB 0.516 30.771 30.300 -0.076 0.000 1.116 167 R HN 0.610 nan 8.270 nan 0.000 0.524 168 R N -2.261 118.251 120.500 0.019 0.000 2.733 168 R HA 0.156 4.497 4.340 0.001 0.000 0.272 168 R C -0.038 176.398 176.300 0.226 0.000 1.029 168 R CA -0.832 55.349 56.100 0.134 0.000 0.888 168 R CB -0.035 30.324 30.300 0.099 0.000 1.251 168 R HN -0.171 nan 8.270 nan 0.000 0.464 169 F N 1.557 121.614 119.950 0.178 0.000 2.087 169 F HA -0.186 4.343 4.527 0.002 0.000 0.299 169 F C 1.408 177.306 175.800 0.164 0.000 1.100 169 F CA 2.233 60.351 58.000 0.196 0.000 1.226 169 F CB 0.084 39.066 39.000 -0.029 0.000 0.983 169 F HN 0.729 nan 8.300 nan 0.000 0.479 170 E N 0.107 120.372 120.200 0.109 0.000 2.338 170 E HA -0.158 4.192 4.350 0.001 0.000 0.197 170 E C 1.534 178.087 176.600 -0.079 0.000 1.007 170 E CA 1.118 57.509 56.400 -0.016 0.000 0.849 170 E CB -0.479 29.264 29.700 0.072 0.000 0.774 170 E HN 0.450 nan 8.360 nan 0.000 0.506 171 D N -0.753 119.590 120.400 -0.095 0.000 2.363 171 D HA -0.053 4.588 4.640 0.001 0.000 0.220 171 D C 0.717 176.860 176.300 -0.261 0.000 0.994 171 D CA 0.402 54.291 54.000 -0.184 0.000 0.890 171 D CB -0.053 40.603 40.800 -0.240 0.000 0.906 171 D HN 0.219 nan 8.370 nan 0.000 0.530 172 F N 1.186 121.032 119.950 -0.172 0.000 2.558 172 F HA 0.056 4.584 4.527 0.001 0.000 0.298 172 F C 1.103 176.819 175.800 -0.139 0.000 1.119 172 F CA 0.350 58.267 58.000 -0.139 0.000 1.451 172 F CB -0.037 38.885 39.000 -0.131 0.000 1.091 172 F HN -0.352 nan 8.300 nan 0.000 0.563 173 K N 0.535 120.922 120.400 -0.021 0.000 2.436 173 K HA 0.230 4.550 4.320 0.001 0.000 0.282 173 K C 1.193 177.778 176.600 -0.026 0.000 1.044 173 K CA 0.819 57.088 56.287 -0.031 0.000 1.028 173 K CB -0.020 32.450 32.500 -0.050 0.000 0.919 173 K HN 0.345 nan 8.250 nan 0.000 0.474 174 G N 1.454 110.247 108.800 -0.011 0.000 2.179 174 G HA2 -0.254 3.707 3.960 0.001 0.000 0.260 174 G HA3 -0.254 3.707 3.960 0.001 0.000 0.260 174 G C 0.184 175.070 174.900 -0.023 0.000 0.977 174 G CA -0.064 45.025 45.100 -0.018 0.000 0.641 174 G HN 0.442 nan 8.290 nan 0.000 0.533 175 V N 1.596 121.501 119.914 -0.015 0.000 2.508 175 V HA 0.283 4.404 4.120 0.001 0.000 0.281 175 V C 0.826 176.910 176.094 -0.017 0.000 1.041 175 V CA 0.034 62.315 62.300 -0.030 0.000 1.016 175 V CB 1.306 33.105 31.823 -0.040 0.000 0.984 175 V HN 0.311 nan 8.190 nan 0.000 0.478 176 K N 5.268 125.647 120.400 -0.035 0.000 2.273 176 K HA 0.435 4.755 4.320 0.001 0.000 0.287 176 K C -0.735 175.833 176.600 -0.053 0.000 1.089 176 K CA -0.389 55.877 56.287 -0.036 0.000 0.909 176 K CB 0.821 33.297 32.500 -0.039 0.000 1.123 176 K HN 0.434 nan 8.250 nan 0.000 0.473 177 L N 3.042 124.232 121.223 -0.056 0.000 2.333 177 L HA 0.344 4.685 4.340 0.001 0.000 0.280 177 L C -0.534 176.279 176.870 -0.094 0.000 1.004 177 L CA -0.587 54.194 54.840 -0.098 0.000 0.820 177 L CB 1.260 43.227 42.059 -0.153 0.000 1.247 177 L HN 0.451 nan 8.230 nan 0.000 0.416 178 R N 4.827 125.270 120.500 -0.094 0.000 2.340 178 R HA 0.696 5.037 4.340 0.001 0.000 0.300 178 R C -1.498 174.773 176.300 -0.048 0.000 1.069 178 R CA -0.092 55.972 56.100 -0.059 0.000 0.984 178 R CB 0.701 30.963 30.300 -0.063 0.000 1.003 178 R HN 0.616 nan 8.270 nan 0.000 0.459 179 V N 2.221 122.133 119.914 -0.004 0.000 3.206 179 V HA 0.490 4.611 4.120 0.001 0.000 0.305 179 V C -2.355 173.787 176.094 0.080 0.000 1.257 179 V CA -1.648 60.679 62.300 0.044 0.000 1.057 179 V CB 2.217 34.065 31.823 0.041 0.000 1.075 179 V HN 0.663 nan 8.190 nan 0.000 0.443 180 P HA 0.225 nan 4.420 nan 0.000 0.243 180 P C 0.788 178.103 177.300 0.026 0.000 1.668 180 P CA 1.287 64.465 63.100 0.128 0.000 0.898 180 P CB -0.086 31.770 31.700 0.259 0.000 1.637 181 G N 0.393 109.188 108.800 -0.009 0.000 2.578 181 G HA2 -0.068 3.893 3.960 0.001 0.000 0.275 181 G HA3 -0.068 3.893 3.960 0.001 0.000 0.275 181 G C 0.480 175.353 174.900 -0.044 0.000 1.271 181 G CA 0.230 45.312 45.100 -0.029 0.000 0.941 181 G HN 0.690 nan 8.290 nan 0.000 0.564 182 G N -1.496 107.285 108.800 -0.032 0.000 2.594 182 G HA2 -0.170 3.791 3.960 0.001 0.000 0.297 182 G HA3 -0.170 3.791 3.960 0.001 0.000 0.297 182 G C 1.290 175.919 174.900 -0.450 0.000 1.273 182 G CA 1.505 46.473 45.100 -0.220 0.000 0.974 182 G HN 1.765 nan 8.290 nan 0.000 0.552 183 M N -0.189 118.775 119.600 -1.060 0.000 2.319 183 M HA -0.001 4.480 4.480 0.001 0.000 0.265 183 M C 2.540 178.626 176.300 -0.357 0.000 1.068 183 M CA 1.298 56.010 55.300 -0.980 0.000 1.118 183 M CB -0.307 31.509 32.600 -1.307 0.000 1.395 183 M HN 0.521 nan 8.290 nan 0.000 0.435 184 I N 0.468 120.901 120.570 -0.227 0.000 2.179 184 I HA -0.197 3.974 4.170 0.001 0.000 0.242 184 I C 2.666 178.841 176.117 0.096 0.000 1.088 184 I CA 1.559 62.847 61.300 -0.020 0.000 1.357 184 I CB -1.920 36.132 38.000 0.086 0.000 1.051 184 I HN 0.239 nan 8.210 nan 0.000 0.409 185 A N 0.309 123.176 122.820 0.078 0.000 1.902 185 A HA -0.241 4.080 4.320 0.001 0.000 0.217 185 A C 2.377 180.038 177.584 0.129 0.000 1.181 185 A CA 1.787 53.906 52.037 0.138 0.000 0.623 185 A CB -0.707 18.340 19.000 0.080 0.000 0.818 185 A HN 0.501 nan 8.150 nan 0.000 0.443 186 E N -0.223 120.027 120.200 0.084 0.000 2.077 186 E HA -0.141 4.210 4.350 0.001 0.000 0.193 186 E C 1.817 178.462 176.600 0.075 0.000 0.989 186 E CA 1.464 57.934 56.400 0.117 0.000 0.800 186 E CB -0.148 29.679 29.700 0.212 0.000 0.746 186 E HN 0.308 nan 8.360 nan 0.000 0.452 187 V N 0.355 120.271 119.914 0.003 0.000 2.343 187 V HA -0.232 3.889 4.120 0.001 0.000 0.247 187 V C 1.978 178.037 176.094 -0.058 0.000 1.051 187 V CA 1.715 63.982 62.300 -0.056 0.000 1.036 187 V CB -0.584 31.133 31.823 -0.176 0.000 0.654 187 V HN 0.299 nan 8.190 nan 0.000 0.451 188 F N 0.688 120.664 119.950 0.043 0.000 2.234 188 F HA -0.031 4.497 4.527 0.002 0.000 0.299 188 F C 2.374 178.170 175.800 -0.008 0.000 1.087 188 F CA 1.075 59.072 58.000 -0.004 0.000 1.340 188 F CB -0.921 38.038 39.000 -0.068 0.000 1.031 188 F HN 0.089 nan 8.300 nan 0.000 0.500 189 A N -0.211 122.714 122.820 0.175 0.000 1.969 189 A HA 0.026 4.346 4.320 0.001 0.000 0.218 189 A C 2.356 179.980 177.584 0.067 0.000 1.169 189 A CA 1.391 53.492 52.037 0.107 0.000 0.635 189 A CB -1.133 17.923 19.000 0.094 0.000 0.810 189 A HN 0.257 nan 8.150 nan 0.000 0.445 190 A N -0.578 122.278 122.820 0.061 0.000 2.121 190 A HA 0.333 4.654 4.320 0.001 0.000 0.218 190 A C 2.022 179.618 177.584 0.020 0.000 1.154 190 A CA 1.416 53.478 52.037 0.042 0.000 0.679 190 A CB -0.515 18.511 19.000 0.044 0.000 0.795 190 A HN 1.001 nan 8.150 nan 0.000 0.458 191 A N -1.861 120.942 122.820 -0.029 0.000 2.307 191 A HA 0.454 4.775 4.320 0.001 0.000 0.218 191 A C 1.592 179.068 177.584 -0.179 0.000 1.228 191 A CA 0.991 52.891 52.037 -0.229 0.000 0.857 191 A CB -0.744 17.950 19.000 -0.511 0.000 0.897 191 A HN 1.730 nan 8.150 nan 0.000 0.495 192 G N -1.943 106.833 108.800 -0.040 0.000 2.175 192 G HA2 0.099 4.060 3.960 0.001 0.000 0.244 192 G HA3 0.099 4.060 3.960 0.001 0.000 0.244 192 G C 0.425 175.342 174.900 0.028 0.000 0.982 192 G CA 0.192 45.284 45.100 -0.014 0.000 0.641 192 G HN 1.554 nan 8.290 nan 0.000 0.527 193 A N 0.052 122.918 122.820 0.077 0.000 2.302 193 A HA 0.762 5.083 4.320 0.001 0.000 0.285 193 A C 0.644 178.265 177.584 0.060 0.000 1.105 193 A CA 0.607 52.700 52.037 0.094 0.000 0.816 193 A CB 0.768 19.867 19.000 0.165 0.000 1.067 193 A HN 0.984 nan 8.150 nan 0.000 0.489 194 S N 1.374 117.094 115.700 0.033 0.000 2.404 194 S HA 0.441 4.912 4.470 0.001 0.000 0.309 194 S C 0.481 175.089 174.600 0.013 0.000 1.076 194 S CA -0.246 57.966 58.200 0.019 0.000 1.095 194 S CB 0.369 63.571 63.200 0.003 0.000 0.972 194 S HN 0.947 nan 8.310 nan 0.000 0.484 195 T N 0.407 114.976 114.554 0.025 0.000 2.922 195 T HA 0.732 5.083 4.350 0.001 0.000 0.285 195 T C -0.141 174.558 174.700 -0.001 0.000 1.005 195 T CA -0.744 61.365 62.100 0.014 0.000 1.061 195 T CB 1.429 70.326 68.868 0.048 0.000 1.007 195 T HN 0.387 nan 8.240 nan 0.000 0.502 196 V N 2.386 122.291 119.914 -0.015 0.000 2.971 196 V HA 0.712 4.833 4.120 0.001 0.000 0.309 196 V C -1.682 174.396 176.094 -0.026 0.000 1.130 196 V CA -1.233 61.054 62.300 -0.022 0.000 0.964 196 V CB 2.083 33.890 31.823 -0.027 0.000 1.029 196 V HN 1.063 nan 8.190 nan 0.000 0.427 197 L N 6.688 127.887 121.223 -0.040 0.000 2.287 197 L HA 0.803 5.144 4.340 0.001 0.000 0.287 197 L C -1.272 175.601 176.870 0.005 0.000 1.022 197 L CA 0.171 54.975 54.840 -0.060 0.000 0.814 197 L CB 1.068 43.018 42.059 -0.182 0.000 1.217 197 L HN 0.694 nan 8.230 nan 0.000 0.420 198 L N 5.662 126.932 121.223 0.078 0.000 2.466 198 L HA 0.630 4.971 4.340 0.001 0.000 0.258 198 L C -2.391 174.577 176.870 0.163 0.000 0.973 198 L CA -1.820 53.093 54.840 0.122 0.000 0.826 198 L CB 2.424 44.491 42.059 0.014 0.000 1.372 198 L HN 0.433 nan 8.230 nan 0.000 0.409 199 P HA 0.108 nan 4.420 nan 0.000 0.272 199 P C 0.622 177.798 177.300 -0.206 0.000 1.230 199 P CA -0.225 62.758 63.100 -0.195 0.000 0.788 199 P CB 0.838 32.336 31.700 -0.338 0.000 0.949 200 G N 1.627 110.196 108.800 -0.384 0.000 2.475 200 G HA2 -0.243 3.718 3.960 0.001 0.000 0.220 200 G HA3 -0.243 3.718 3.960 0.001 0.000 0.220 200 G C 1.627 176.265 174.900 -0.437 0.000 1.125 200 G CA 0.922 45.425 45.100 -0.996 0.000 0.755 200 G HN 0.651 nan 8.290 nan 0.000 0.565 201 G N 0.032 108.699 108.800 -0.222 0.000 2.509 201 G HA2 -0.014 3.947 3.960 0.001 0.000 0.218 201 G HA3 -0.014 3.947 3.960 0.001 0.000 0.218 201 G C 1.430 176.304 174.900 -0.044 0.000 1.124 201 G CA 0.725 45.773 45.100 -0.085 0.000 0.776 201 G HN 0.548 nan 8.290 nan 0.000 0.547 202 E N -0.449 119.709 120.200 -0.071 0.000 2.481 202 E HA 0.141 4.492 4.350 0.001 0.000 0.198 202 E C 2.172 178.739 176.600 -0.054 0.000 1.027 202 E CA -0.339 56.038 56.400 -0.038 0.000 0.900 202 E CB 0.633 30.311 29.700 -0.037 0.000 0.993 202 E HN 0.267 nan 8.360 nan 0.000 0.482 203 V N 0.709 120.562 119.914 -0.101 0.000 2.358 203 V HA -0.272 3.849 4.120 0.001 0.000 0.246 203 V C 1.959 177.921 176.094 -0.221 0.000 1.047 203 V CA 1.733 63.894 62.300 -0.232 0.000 1.035 203 V CB -0.494 31.047 31.823 -0.469 0.000 0.658 203 V HN 0.375 nan 8.190 nan 0.000 0.452 204 Y N 2.445 122.653 120.300 -0.153 0.000 2.097 204 Y HA -0.155 4.396 4.550 0.001 0.000 0.282 204 Y C 0.193 176.040 175.900 -0.088 0.000 1.152 204 Y CA 2.362 60.417 58.100 -0.075 0.000 1.136 204 Y CB -1.341 37.158 38.460 0.065 0.000 0.975 204 Y HN 0.294 nan 8.280 nan 0.000 0.498 205 P HA -0.164 nan 4.420 nan 0.000 0.217 205 P C 1.231 178.487 177.300 -0.074 0.000 1.150 205 P CA 2.207 65.338 63.100 0.052 0.000 0.832 205 P CB -0.266 31.488 31.700 0.090 0.000 0.787 206 A N 0.134 122.901 122.820 -0.088 0.000 1.902 206 A HA -0.119 4.202 4.320 0.001 0.000 0.217 206 A C 2.420 179.916 177.584 -0.147 0.000 1.181 206 A CA 1.313 53.287 52.037 -0.106 0.000 0.623 206 A CB -1.563 17.375 19.000 -0.105 0.000 0.818 206 A HN 0.127 nan 8.150 nan 0.000 0.443 207 L N -1.030 120.064 121.223 -0.214 0.000 2.109 207 L HA -0.137 4.204 4.340 0.001 0.000 0.207 207 L C 2.624 179.354 176.870 -0.233 0.000 1.086 207 L CA 1.525 56.228 54.840 -0.228 0.000 0.760 207 L CB -0.392 41.491 42.059 -0.293 0.000 0.910 207 L HN 0.578 nan 8.230 nan 0.000 0.437 208 E N 0.664 120.676 120.200 -0.314 0.000 2.085 208 E HA -0.243 4.108 4.350 0.001 0.000 0.194 208 E C 2.139 178.645 176.600 -0.156 0.000 0.994 208 E CA 1.289 57.517 56.400 -0.287 0.000 0.801 208 E CB 0.131 29.624 29.700 -0.346 0.000 0.743 208 E HN 0.391 nan 8.360 nan 0.000 0.453 209 R N -1.105 119.322 120.500 -0.121 0.000 2.299 209 R HA 0.088 4.429 4.340 0.001 0.000 0.197 209 R C 1.158 177.414 176.300 -0.072 0.000 0.971 209 R CA 0.509 56.562 56.100 -0.078 0.000 1.030 209 R CB 0.391 30.657 30.300 -0.057 0.000 0.932 209 R HN 0.313 nan 8.270 nan 0.000 0.477 210 G N 0.573 109.320 108.800 -0.088 0.000 2.176 210 G HA2 -0.235 3.726 3.960 0.001 0.000 0.252 210 G HA3 -0.235 3.726 3.960 0.001 0.000 0.252 210 G C 0.626 175.488 174.900 -0.063 0.000 1.024 210 G CA 0.246 45.302 45.100 -0.073 0.000 0.755 210 G HN 0.209 nan 8.290 nan 0.000 0.507 211 V N 0.062 119.936 119.914 -0.067 0.000 2.871 211 V HA 0.217 4.338 4.120 0.001 0.000 0.256 211 V C 1.535 177.594 176.094 -0.059 0.000 1.082 211 V CA 1.928 64.195 62.300 -0.056 0.000 1.105 211 V CB -0.511 31.281 31.823 -0.052 0.000 0.713 211 V HN 0.807 nan 8.190 nan 0.000 0.473 212 I N -4.311 116.215 120.570 -0.075 0.000 2.934 212 I HA 0.558 4.729 4.170 0.001 0.000 0.306 212 I C -0.076 175.993 176.117 -0.080 0.000 1.110 212 I CA -0.730 60.524 61.300 -0.076 0.000 1.019 212 I CB 2.164 40.108 38.000 -0.092 0.000 1.227 212 I HN -0.225 nan 8.210 nan 0.000 0.434 213 D N 2.396 122.753 120.400 -0.072 0.000 2.355 213 D HA 0.373 5.014 4.640 0.001 0.000 0.206 213 D C 0.511 176.771 176.300 -0.067 0.000 1.010 213 D CA 0.665 54.625 54.000 -0.066 0.000 0.875 213 D CB 1.257 42.019 40.800 -0.063 0.000 0.966 213 D HN 0.696 nan 8.370 nan 0.000 0.512 214 A N -0.014 122.758 122.820 -0.080 0.000 2.610 214 A HA 0.764 5.085 4.320 0.001 0.000 0.291 214 A C -1.723 175.804 177.584 -0.096 0.000 1.086 214 A CA -0.250 51.742 52.037 -0.074 0.000 0.677 214 A CB 1.790 20.743 19.000 -0.078 0.000 1.278 214 A HN 0.066 nan 8.150 nan 0.000 0.414 215 A N 0.709 123.490 122.820 -0.067 0.000 2.540 215 A HA 0.641 4.962 4.320 0.001 0.000 0.297 215 A C -1.385 176.240 177.584 0.069 0.000 1.056 215 A CA -0.083 51.915 52.037 -0.064 0.000 0.700 215 A CB 1.140 20.034 19.000 -0.177 0.000 1.280 215 A HN 1.011 nan 8.150 nan 0.000 0.398 216 D N 1.394 121.834 120.400 0.067 0.000 2.253 216 D HA 0.638 5.279 4.640 0.001 0.000 0.249 216 D C -0.494 176.043 176.300 0.394 0.000 1.049 216 D CA -0.026 54.101 54.000 0.212 0.000 0.929 216 D CB 1.364 42.238 40.800 0.125 0.000 1.176 216 D HN 0.346 nan 8.370 nan 0.000 0.437 217 F N 2.404 122.530 119.950 0.294 0.000 1.942 217 F HA 0.198 4.726 4.527 0.002 0.000 0.221 217 F C -0.344 175.556 175.800 0.167 0.000 1.275 217 F CA 0.895 59.047 58.000 0.254 0.000 1.240 217 F CB -0.312 38.964 39.000 0.460 0.000 2.001 217 F HN 0.269 nan 8.300 nan 0.000 0.120 218 V N -0.339 119.456 119.914 -0.199 0.000 5.412 218 V HA 0.932 5.053 4.120 0.001 0.000 0.289 218 V C 0.591 176.713 176.094 0.047 0.000 1.523 218 V CA -0.175 62.002 62.300 -0.204 0.000 0.771 218 V CB 0.217 31.898 31.823 -0.236 0.000 1.379 218 V HN 0.671 nan 8.190 nan 0.000 0.431 219 G N -0.186 108.641 108.800 0.044 0.000 2.563 219 G HA2 0.482 4.443 3.960 0.001 0.000 0.283 219 G HA3 0.482 4.443 3.960 0.001 0.000 0.283 219 G C -1.371 173.539 174.900 0.017 0.000 1.309 219 G CA -0.390 44.715 45.100 0.008 0.000 1.022 219 G HN 0.664 nan 8.290 nan 0.000 0.501 220 P HA -0.153 nan 4.420 nan 0.000 0.215 220 P C 1.904 179.185 177.300 -0.031 0.000 1.157 220 P CA 2.184 65.170 63.100 -0.190 0.000 0.868 220 P CB 0.043 31.169 31.700 -0.957 0.000 0.788 221 A N -0.045 122.680 122.820 -0.159 0.000 1.877 221 A HA -0.103 4.218 4.320 0.001 0.000 0.216 221 A C 2.528 180.068 177.584 -0.074 0.000 1.186 221 A CA 1.982 53.924 52.037 -0.159 0.000 0.620 221 A CB -1.620 17.261 19.000 -0.200 0.000 0.822 221 A HN 0.073 nan 8.150 nan 0.000 0.443 222 V N 0.857 120.731 119.914 -0.066 0.000 2.453 222 V HA -0.201 3.920 4.120 0.001 0.000 0.247 222 V C 2.174 178.239 176.094 -0.047 0.000 1.048 222 V CA 1.956 64.227 62.300 -0.049 0.000 1.049 222 V CB -1.030 30.779 31.823 -0.025 0.000 0.672 222 V HN 0.520 nan 8.190 nan 0.000 0.457 223 N N -0.447 118.222 118.700 -0.052 0.000 2.205 223 N HA -0.200 4.541 4.740 0.001 0.000 0.186 223 N C 1.665 176.969 175.510 -0.342 0.000 1.015 223 N CA 1.514 54.311 53.050 -0.422 0.000 0.862 223 N CB -0.460 37.986 38.487 -0.069 0.000 0.986 223 N HN 0.658 nan 8.380 nan 0.000 0.429 224 Y N 1.500 121.713 120.300 -0.146 0.000 2.220 224 Y HA -0.049 4.502 4.550 0.002 0.000 0.291 224 Y C 1.763 177.604 175.900 -0.099 0.000 1.129 224 Y CA 1.463 59.457 58.100 -0.177 0.000 1.161 224 Y CB -0.355 37.810 38.460 -0.493 0.000 0.997 224 Y HN 0.140 nan 8.280 nan 0.000 0.522 225 N N 0.020 118.734 118.700 0.023 0.000 2.149 225 N HA -0.205 4.536 4.740 0.001 0.000 0.188 225 N C 1.285 176.729 175.510 -0.110 0.000 1.019 225 N CA 1.434 54.467 53.050 -0.028 0.000 0.857 225 N CB -0.270 38.197 38.487 -0.034 0.000 0.997 225 N HN 0.339 nan 8.380 nan 0.000 0.426 226 L N -0.211 120.899 121.223 -0.187 0.000 2.591 226 L HA 0.178 4.519 4.340 0.001 0.000 0.228 226 L C 1.194 178.014 176.870 -0.084 0.000 1.133 226 L CA -0.064 54.659 54.840 -0.195 0.000 0.880 226 L CB -0.186 41.691 42.059 -0.304 0.000 1.033 226 L HN 0.235 nan 8.230 nan 0.000 0.450 227 G N -0.668 108.082 108.800 -0.083 0.000 2.153 227 G HA2 -0.317 3.643 3.960 0.001 0.000 0.252 227 G HA3 -0.317 3.643 3.960 0.001 0.000 0.252 227 G C 0.601 175.631 174.900 0.216 0.000 0.994 227 G CA 0.153 45.240 45.100 -0.022 0.000 0.698 227 G HN 0.198 nan 8.290 nan 0.000 0.521 228 F N 1.232 121.230 119.950 0.080 0.000 2.202 228 F HA -0.099 4.429 4.527 0.001 0.000 0.301 228 F C 2.691 178.515 175.800 0.039 0.000 1.082 228 F CA 1.399 59.376 58.000 -0.038 0.000 1.313 228 F CB -1.019 37.729 39.000 -0.420 0.000 1.024 228 F HN 0.688 nan 8.300 nan 0.000 0.495 229 H N -0.165 119.089 119.070 0.307 0.000 2.489 229 H HA -0.089 4.468 4.556 0.002 0.000 0.293 229 H C 1.299 176.721 175.328 0.156 0.000 1.066 229 H CA 1.230 57.471 56.048 0.322 0.000 1.305 229 H CB -0.896 29.086 29.762 0.367 0.000 1.386 229 H HN 0.390 nan 8.280 nan 0.000 0.551 230 Q N 0.969 120.559 119.800 -0.350 0.000 2.424 230 Q HA 0.070 4.411 4.340 0.001 0.000 0.204 230 Q C 1.667 177.581 176.000 -0.143 0.000 0.933 230 Q CA 0.961 56.630 55.803 -0.222 0.000 0.929 230 Q CB 0.735 29.323 28.738 -0.251 0.000 1.037 230 Q HN 0.534 nan 8.270 nan 0.000 0.511 231 V N -4.601 115.217 119.914 -0.161 0.000 3.346 231 V HA 0.622 4.743 4.120 0.001 0.000 0.309 231 V C 0.114 176.141 176.094 -0.112 0.000 1.457 231 V CA -0.100 62.068 62.300 -0.219 0.000 1.069 231 V CB 0.633 32.171 31.823 -0.475 0.000 0.944 231 V HN 0.041 nan 8.190 nan 0.000 0.449 232 A N -0.257 122.558 122.820 -0.008 0.000 2.456 232 A HA 0.776 5.097 4.320 0.001 0.000 0.288 232 A C 0.337 177.968 177.584 0.079 0.000 1.042 232 A CA 0.138 52.210 52.037 0.059 0.000 0.738 232 A CB 1.689 20.769 19.000 0.132 0.000 1.266 232 A HN 0.347 nan 8.150 nan 0.000 0.407 233 K N 1.009 121.382 120.400 -0.045 0.000 2.426 233 K HA 0.446 4.767 4.320 0.001 0.000 0.193 233 K C -0.192 176.153 176.600 -0.426 0.000 1.028 233 K CA 1.015 57.153 56.287 -0.247 0.000 1.047 233 K CB -0.175 32.063 32.500 -0.437 0.000 0.821 233 K HN 0.709 nan 8.250 nan 0.000 0.513 234 Y N -1.323 119.024 120.300 0.078 0.000 2.562 234 Y HA 0.659 5.210 4.550 0.001 0.000 0.343 234 Y C -0.098 175.802 175.900 0.000 0.000 1.025 234 Y CA -1.743 56.380 58.100 0.038 0.000 1.082 234 Y CB 1.908 40.368 38.460 -0.001 0.000 1.264 234 Y HN -0.073 nan 8.280 nan 0.000 0.478 235 I N 3.704 124.346 120.570 0.120 0.000 2.466 235 I HA 0.351 4.522 4.170 0.001 0.000 0.289 235 I C -1.269 174.864 176.117 0.026 0.000 1.026 235 I CA -0.770 60.491 61.300 -0.064 0.000 1.078 235 I CB 1.431 39.346 38.000 -0.142 0.000 1.249 235 I HN 0.356 nan 8.210 nan 0.000 0.429 236 I N 6.999 127.576 120.570 0.011 0.000 2.339 236 I HA 0.505 4.676 4.170 0.001 0.000 0.290 236 I C -0.112 176.068 176.117 0.105 0.000 0.994 236 I CA -0.352 60.981 61.300 0.055 0.000 1.191 236 I CB 1.142 39.169 38.000 0.045 0.000 1.343 236 I HN 0.543 nan 8.210 nan 0.000 0.458 237 M N 3.134 122.800 119.600 0.110 0.000 2.691 237 M HA 0.603 5.084 4.480 0.001 0.000 0.293 237 M C 0.521 176.897 176.300 0.126 0.000 1.259 237 M CA -0.639 54.735 55.300 0.125 0.000 0.827 237 M CB 2.715 35.364 32.600 0.083 0.000 1.753 237 M HN 0.656 nan 8.290 nan 0.000 0.465 238 G N 0.801 109.671 108.800 0.117 0.000 2.621 238 G HA2 0.547 4.508 3.960 0.001 0.000 0.271 238 G HA3 0.547 4.508 3.960 0.001 0.000 0.271 238 G C -2.727 172.216 174.900 0.071 0.000 1.236 238 G CA -1.026 44.137 45.100 0.105 0.000 0.958 238 G HN 0.350 nan 8.290 nan 0.000 0.512 239 P HA 0.144 nan 4.420 nan 0.000 0.273 239 P C -2.132 175.179 177.300 0.020 0.000 1.250 239 P CA -1.078 62.045 63.100 0.039 0.000 0.793 239 P CB 0.831 32.557 31.700 0.044 0.000 1.011 240 P HA -0.186 nan 4.420 nan 0.000 0.217 240 P C 1.196 178.499 177.300 0.004 0.000 1.148 240 P CA 1.799 64.895 63.100 -0.007 0.000 0.834 240 P CB -0.118 31.574 31.700 -0.013 0.000 0.783 241 E N -1.843 118.361 120.200 0.008 0.000 2.208 241 E HA -0.017 4.334 4.350 0.001 0.000 0.193 241 E C 0.134 176.740 176.600 0.011 0.000 0.988 241 E CA 0.986 57.389 56.400 0.006 0.000 0.828 241 E CB -0.281 29.418 29.700 -0.000 0.000 0.763 241 E HN 0.150 nan 8.360 nan 0.000 0.478 242 T N 0.759 115.325 114.554 0.020 0.000 3.428 242 T HA 0.163 4.514 4.350 0.001 0.000 0.301 242 T C -2.390 172.332 174.700 0.037 0.000 1.323 242 T CA -1.054 61.063 62.100 0.027 0.000 1.647 242 T CB 1.185 70.068 68.868 0.026 0.000 0.871 242 T HN -0.116 nan 8.240 nan 0.000 0.627 243 P HA -0.027 nan 4.420 nan 0.000 0.216 243 P C 0.288 177.625 177.300 0.061 0.000 1.153 243 P CA 0.832 63.959 63.100 0.044 0.000 0.858 243 P CB 0.223 31.947 31.700 0.040 0.000 0.789 244 A N -1.283 121.561 122.820 0.040 0.000 2.285 244 A HA 0.403 4.724 4.320 0.001 0.000 0.310 244 A C 0.833 178.415 177.584 -0.003 0.000 1.266 244 A CA -0.499 51.546 52.037 0.013 0.000 0.832 244 A CB -0.034 18.925 19.000 -0.068 0.000 1.163 244 A HN -0.059 nan 8.150 nan 0.000 0.499 245 I N 1.781 122.376 120.570 0.041 0.000 2.333 245 I HA -0.109 4.062 4.170 0.001 0.000 0.246 245 I C 2.364 178.446 176.117 -0.058 0.000 1.106 245 I CA 1.210 62.480 61.300 -0.051 0.000 1.411 245 I CB -0.119 37.735 38.000 -0.243 0.000 1.082 245 I HN 0.919 nan 8.210 nan 0.000 0.420 246 H N 0.323 119.309 119.070 -0.140 0.000 2.388 246 H HA 0.170 4.726 4.556 0.001 0.000 0.304 246 H C 0.501 175.798 175.328 -0.052 0.000 1.049 246 H CA 0.277 56.254 56.048 -0.119 0.000 1.371 246 H CB -0.025 29.744 29.762 0.012 0.000 1.436 246 H HN 0.300 nan 8.280 nan 0.000 0.544 247 Q N 2.056 121.469 119.800 -0.644 0.000 3.064 247 Q HA 0.219 4.560 4.340 0.001 0.000 0.258 247 Q C -2.211 173.585 176.000 -0.339 0.000 0.972 247 Q CA -1.784 53.758 55.803 -0.434 0.000 0.761 247 Q CB 2.577 31.066 28.738 -0.416 0.000 1.281 247 Q HN 0.298 nan 8.270 nan 0.000 0.455 248 P HA -0.027 nan 4.420 nan 0.000 0.227 248 P C 0.303 177.540 177.300 -0.105 0.000 1.161 248 P CA 0.627 63.659 63.100 -0.112 0.000 0.788 248 P CB 0.684 32.369 31.700 -0.025 0.000 0.822 249 V N 1.398 121.189 119.914 -0.205 0.000 2.465 249 V HA 0.164 4.285 4.120 0.001 0.000 0.263 249 V C -0.529 175.355 176.094 -0.350 0.000 0.981 249 V CA -0.648 61.497 62.300 -0.258 0.000 0.838 249 V CB 0.885 32.493 31.823 -0.357 0.000 1.068 249 V HN -0.117 nan 8.190 nan 0.000 0.458 250 D N 4.066 124.359 120.400 -0.178 0.000 2.508 250 D HA 0.255 4.896 4.640 0.001 0.000 0.224 250 D C 0.197 176.550 176.300 0.089 0.000 1.171 250 D CA 0.134 54.096 54.000 -0.064 0.000 1.006 250 D CB 0.224 41.036 40.800 0.020 0.000 1.073 250 D HN 0.419 nan 8.370 nan 0.000 0.513 251 L N 2.864 124.020 121.223 -0.112 0.000 2.426 251 L HA 0.251 4.591 4.340 0.001 0.000 0.271 251 L C 0.990 177.758 176.870 -0.170 0.000 1.169 251 L CA -0.171 54.599 54.840 -0.116 0.000 0.836 251 L CB 0.780 42.740 42.059 -0.164 0.000 1.112 251 L HN 0.208 nan 8.230 nan 0.000 0.465 252 M N 1.936 121.346 119.600 -0.317 0.000 2.799 252 M HA 0.465 4.945 4.480 0.001 0.000 0.274 252 M C -0.979 175.061 176.300 -0.433 0.000 1.137 252 M CA -0.500 54.449 55.300 -0.584 0.000 0.897 252 M CB 1.885 33.952 32.600 -0.887 0.000 1.567 252 M HN 0.714 nan 8.290 nan 0.000 0.536 253 D N -1.186 118.907 120.400 -0.511 0.000 2.738 253 D HA 0.451 5.092 4.640 0.001 0.000 0.308 253 D C -1.825 174.140 176.300 -0.558 0.000 1.311 253 D CA -0.592 53.130 54.000 -0.463 0.000 0.799 253 D CB 0.865 41.403 40.800 -0.437 0.000 1.332 253 D HN 0.330 nan 8.370 nan 0.000 0.441 254 F N -0.336 119.345 119.950 -0.449 0.000 2.493 254 F HA 0.623 5.151 4.527 0.001 0.000 0.329 254 F C -0.279 175.310 175.800 -0.351 0.000 1.126 254 F CA -0.241 57.614 58.000 -0.242 0.000 0.937 254 F CB 2.757 41.729 39.000 -0.047 0.000 1.146 254 F HN 0.236 nan 8.300 nan 0.000 0.442 255 T N 5.398 119.865 114.554 -0.145 0.000 2.841 255 T HA 0.578 4.929 4.350 0.001 0.000 0.285 255 T C -0.643 173.984 174.700 -0.122 0.000 0.991 255 T CA -0.517 61.435 62.100 -0.247 0.000 0.966 255 T CB 1.176 69.861 68.868 -0.305 0.000 0.962 255 T HN 0.133 nan 8.240 nan 0.000 0.438 256 I N 3.001 123.494 120.570 -0.128 0.000 2.562 256 I HA 0.357 4.528 4.170 0.001 0.000 0.301 256 I C 0.703 176.730 176.117 -0.150 0.000 1.003 256 I CA -1.118 60.070 61.300 -0.186 0.000 1.127 256 I CB 1.468 39.339 38.000 -0.215 0.000 1.304 256 I HN 0.654 nan 8.210 nan 0.000 0.446 257 N N 3.865 122.440 118.700 -0.208 0.000 2.411 257 N HA -0.091 4.650 4.740 0.001 0.000 0.261 257 N C 0.851 176.345 175.510 -0.026 0.000 1.248 257 N CA -0.093 52.879 53.050 -0.132 0.000 0.885 257 N CB 0.955 39.352 38.487 -0.150 0.000 1.062 257 N HN 0.544 nan 8.380 nan 0.000 0.471 258 L N 5.231 126.476 121.223 0.036 0.000 2.079 258 L HA -0.158 4.183 4.340 0.001 0.000 0.210 258 L C 1.807 178.762 176.870 0.140 0.000 1.081 258 L CA 1.603 56.526 54.840 0.139 0.000 0.752 258 L CB -0.684 41.453 42.059 0.129 0.000 0.896 258 L HN 0.614 nan 8.230 nan 0.000 0.433 259 N N -0.513 118.229 118.700 0.069 0.000 2.084 259 N HA -0.148 4.593 4.740 0.001 0.000 0.190 259 N C 1.921 177.465 175.510 0.057 0.000 1.030 259 N CA 1.009 54.093 53.050 0.057 0.000 0.849 259 N CB -0.306 38.201 38.487 0.033 0.000 1.012 259 N HN 0.276 nan 8.380 nan 0.000 0.423 260 R N 0.438 120.957 120.500 0.032 0.000 2.096 260 R HA -0.116 4.225 4.340 0.001 0.000 0.235 260 R C 2.048 178.419 176.300 0.118 0.000 1.127 260 R CA 0.556 56.682 56.100 0.044 0.000 0.968 260 R CB -0.859 29.355 30.300 -0.144 0.000 0.861 260 R HN 0.531 nan 8.270 nan 0.000 0.440 261 W N 1.919 123.155 121.300 -0.107 0.000 2.355 261 W HA -0.201 4.460 4.660 0.002 0.000 0.309 261 W C 1.521 177.982 176.519 -0.097 0.000 1.206 261 W CA 1.238 58.525 57.345 -0.098 0.000 1.284 261 W CB -0.164 29.167 29.460 -0.214 0.000 1.145 261 W HN 0.057 nan 8.180 nan 0.000 0.502 262 R N 0.111 120.599 120.500 -0.021 0.000 2.237 262 R HA -0.077 4.264 4.340 0.001 0.000 0.219 262 R C 2.237 178.447 176.300 -0.150 0.000 1.080 262 R CA 1.389 57.420 56.100 -0.115 0.000 0.995 262 R CB -0.311 30.006 30.300 0.028 0.000 0.875 262 R HN -0.010 nan 8.270 nan 0.000 0.462 263 S N 0.433 116.072 115.700 -0.103 0.000 2.528 263 S HA 0.050 4.521 4.470 0.001 0.000 0.219 263 S C 0.366 174.838 174.600 -0.213 0.000 0.985 263 S CA -0.160 57.993 58.200 -0.078 0.000 0.914 263 S CB 0.137 63.355 63.200 0.031 0.000 0.776 263 S HN 0.084 nan 8.310 nan 0.000 0.526 264 L N 3.263 124.265 121.223 -0.369 0.000 2.331 264 L HA 0.377 4.718 4.340 0.001 0.000 0.278 264 L C -2.666 173.855 176.870 -0.582 0.000 1.106 264 L CA -2.161 52.287 54.840 -0.653 0.000 0.824 264 L CB 0.184 41.839 42.059 -0.674 0.000 1.142 264 L HN -0.145 nan 8.230 nan 0.000 0.443 265 P HA -0.028 nan 4.420 nan 0.000 0.265 265 P C 0.075 177.174 177.300 -0.334 0.000 1.187 265 P CA 0.156 63.060 63.100 -0.325 0.000 0.766 265 P CB 0.485 32.044 31.700 -0.236 0.000 0.820 266 K N 4.725 124.979 120.400 -0.243 0.000 2.074 266 K HA -0.170 4.151 4.320 0.001 0.000 0.209 266 K C -0.876 175.628 176.600 -0.160 0.000 1.048 266 K CA 2.032 58.194 56.287 -0.208 0.000 0.926 266 K CB -1.271 31.158 32.500 -0.118 0.000 0.713 266 K HN 0.411 nan 8.250 nan 0.000 0.444 267 P HA -0.146 nan 4.420 nan 0.000 0.218 267 P C 0.950 178.189 177.300 -0.102 0.000 1.148 267 P CA 1.151 64.200 63.100 -0.086 0.000 0.822 267 P CB 0.091 31.749 31.700 -0.071 0.000 0.784 268 L N -1.248 119.867 121.223 -0.181 0.000 2.179 268 L HA -0.111 4.230 4.340 0.001 0.000 0.208 268 L C 2.536 179.289 176.870 -0.196 0.000 1.096 268 L CA 1.197 55.912 54.840 -0.209 0.000 0.779 268 L CB -0.841 41.013 42.059 -0.342 0.000 0.922 268 L HN -0.004 nan 8.230 nan 0.000 0.443 269 Q N -0.120 119.490 119.800 -0.317 0.000 2.084 269 Q HA -0.198 4.143 4.340 0.001 0.000 0.202 269 Q C 2.115 178.198 176.000 0.138 0.000 0.978 269 Q CA 1.244 56.833 55.803 -0.356 0.000 0.844 269 Q CB -0.007 28.303 28.738 -0.714 0.000 0.898 269 Q HN 0.399 nan 8.270 nan 0.000 0.426 270 E N 0.608 120.854 120.200 0.077 0.000 2.106 270 E HA -0.133 4.218 4.350 0.001 0.000 0.192 270 E C 1.926 178.617 176.600 0.152 0.000 0.984 270 E CA 0.902 57.393 56.400 0.151 0.000 0.806 270 E CB -0.102 29.648 29.700 0.084 0.000 0.750 270 E HN 0.313 nan 8.360 nan 0.000 0.458 271 R N -0.440 120.119 120.500 0.097 0.000 2.115 271 R HA -0.056 4.285 4.340 0.001 0.000 0.230 271 R C 2.248 178.627 176.300 0.132 0.000 1.111 271 R CA 0.703 56.850 56.100 0.079 0.000 0.976 271 R CB -0.337 29.976 30.300 0.021 0.000 0.870 271 R HN 0.128 nan 8.270 nan 0.000 0.445 272 F N 1.498 121.491 119.950 0.070 0.000 2.186 272 F HA -0.086 4.442 4.527 0.002 0.000 0.299 272 F C 2.003 177.941 175.800 0.230 0.000 1.090 272 F CA 1.098 59.184 58.000 0.143 0.000 1.307 272 F CB -0.107 39.042 39.000 0.249 0.000 1.019 272 F HN -0.142 nan 8.300 nan 0.000 0.489 273 I N -0.070 120.714 120.570 0.356 0.000 2.226 273 I HA -0.326 3.845 4.170 0.001 0.000 0.245 273 I C 2.626 178.827 176.117 0.141 0.000 1.100 273 I CA 1.273 62.733 61.300 0.267 0.000 1.374 273 I CB -0.820 37.405 38.000 0.376 0.000 1.057 273 I HN 0.201 nan 8.210 nan 0.000 0.413 274 A N 0.562 123.460 122.820 0.129 0.000 1.930 274 A HA -0.108 4.213 4.320 0.001 0.000 0.217 274 A C 2.537 180.161 177.584 0.066 0.000 1.175 274 A CA 1.637 53.735 52.037 0.102 0.000 0.627 274 A CB -0.773 18.268 19.000 0.070 0.000 0.815 274 A HN 0.420 nan 8.150 nan 0.000 0.443 275 A N -0.503 122.313 122.820 -0.007 0.000 1.902 275 A HA -0.020 4.301 4.320 0.001 0.000 0.217 275 A C 2.203 179.831 177.584 0.074 0.000 1.181 275 A CA 1.847 53.875 52.037 -0.015 0.000 0.623 275 A CB -0.876 18.020 19.000 -0.174 0.000 0.818 275 A HN 0.394 nan 8.150 nan 0.000 0.443 276 V N -0.890 118.943 119.914 -0.136 0.000 2.427 276 V HA -0.254 3.866 4.120 0.001 0.000 0.248 276 V C 2.345 178.466 176.094 0.046 0.000 1.051 276 V CA 2.211 64.391 62.300 -0.200 0.000 1.048 276 V CB -0.983 30.608 31.823 -0.386 0.000 0.666 276 V HN 0.808 nan 8.190 nan 0.000 0.456 277 H N -0.325 118.744 119.070 -0.002 0.000 2.395 277 H HA -0.154 4.402 4.556 0.001 0.000 0.299 277 H C 2.467 177.864 175.328 0.116 0.000 1.070 277 H CA 1.443 57.511 56.048 0.034 0.000 1.356 277 H CB 0.402 30.160 29.762 -0.007 0.000 1.401 277 H HN 0.548 nan 8.280 nan 0.000 0.524 278 E N -0.109 120.238 120.200 0.246 0.000 2.047 278 E HA -0.243 4.108 4.350 0.001 0.000 0.191 278 E C 1.885 178.651 176.600 0.277 0.000 0.987 278 E CA 1.061 57.593 56.400 0.219 0.000 0.799 278 E CB -0.244 29.549 29.700 0.155 0.000 0.752 278 E HN 0.559 nan 8.360 nan 0.000 0.449 279 Y N 1.262 121.643 120.300 0.136 0.000 2.224 279 Y HA -0.202 4.349 4.550 0.002 0.000 0.289 279 Y C 2.553 178.507 175.900 0.091 0.000 1.146 279 Y CA 1.686 59.859 58.100 0.121 0.000 1.182 279 Y CB -0.708 37.753 38.460 0.002 0.000 0.983 279 Y HN 0.082 nan 8.280 nan 0.000 0.524 280 S N -0.364 115.291 115.700 -0.074 0.000 2.368 280 S HA -0.303 4.168 4.470 0.001 0.000 0.226 280 S C 1.724 176.116 174.600 -0.347 0.000 1.044 280 S CA 2.269 60.288 58.200 -0.302 0.000 1.062 280 S CB -0.763 62.257 63.200 -0.299 0.000 0.931 280 S HN 0.679 nan 8.310 nan 0.000 0.440 281 W N 0.629 121.974 121.300 0.075 0.000 2.658 281 W HA 0.274 4.935 4.660 0.002 0.000 0.263 281 W C 2.037 178.626 176.519 0.116 0.000 1.274 281 W CA -0.449 56.966 57.345 0.117 0.000 1.343 281 W CB -0.108 29.396 29.460 0.073 0.000 1.106 281 W HN 0.273 nan 8.180 nan 0.000 0.615 282 I N -0.229 120.472 120.570 0.218 0.000 2.353 282 I HA -0.271 3.900 4.170 0.001 0.000 0.248 282 I C 2.445 178.596 176.117 0.057 0.000 1.119 282 I CA 1.678 63.074 61.300 0.160 0.000 1.417 282 I CB -1.650 36.470 38.000 0.200 0.000 1.078 282 I HN 0.222 nan 8.210 nan 0.000 0.421 283 H N 0.087 118.999 119.070 -0.263 0.000 2.299 283 H HA -0.268 4.289 4.556 0.001 0.000 0.302 283 H C 2.376 177.658 175.328 -0.077 0.000 1.078 283 H CA 2.121 57.978 56.048 -0.318 0.000 1.323 283 H CB -0.283 29.038 29.762 -0.734 0.000 1.381 283 H HN 0.252 nan 8.280 nan 0.000 0.498 284 Y N 1.244 121.494 120.300 -0.084 0.000 2.081 284 Y HA -0.285 4.266 4.550 0.001 0.000 0.280 284 Y C 2.792 178.690 175.900 -0.003 0.000 1.163 284 Y CA 2.360 60.433 58.100 -0.045 0.000 1.135 284 Y CB -0.824 37.626 38.460 -0.016 0.000 0.970 284 Y HN 0.294 nan 8.280 nan 0.000 0.498 285 A N -0.023 122.861 122.820 0.106 0.000 1.902 285 A HA -0.113 4.208 4.320 0.001 0.000 0.217 285 A C 2.483 180.011 177.584 -0.093 0.000 1.181 285 A CA 1.776 53.832 52.037 0.032 0.000 0.623 285 A CB -1.723 17.374 19.000 0.161 0.000 0.818 285 A HN 0.626 nan 8.150 nan 0.000 0.443 286 G N -0.171 108.571 108.800 -0.097 0.000 2.422 286 G HA2 -0.135 3.826 3.960 0.001 0.000 0.218 286 G HA3 -0.135 3.826 3.960 0.001 0.000 0.218 286 G C 1.415 176.195 174.900 -0.199 0.000 1.146 286 G CA 1.048 46.076 45.100 -0.120 0.000 0.769 286 G HN 0.367 nan 8.290 nan 0.000 0.547 287 I N 0.720 121.111 120.570 -0.298 0.000 2.202 287 I HA -0.108 4.063 4.170 0.001 0.000 0.242 287 I C 2.822 178.775 176.117 -0.274 0.000 1.091 287 I CA 1.008 62.125 61.300 -0.305 0.000 1.368 287 I CB -0.852 36.957 38.000 -0.320 0.000 1.058 287 I HN 0.209 nan 8.210 nan 0.000 0.410 288 Q N 0.613 120.207 119.800 -0.343 0.000 2.124 288 Q HA -0.219 4.122 4.340 0.001 0.000 0.202 288 Q C 2.145 178.065 176.000 -0.134 0.000 0.977 288 Q CA 1.301 56.948 55.803 -0.260 0.000 0.850 288 Q CB -0.455 28.086 28.738 -0.327 0.000 0.901 288 Q HN 0.529 nan 8.270 nan 0.000 0.429 289 K N 0.490 120.818 120.400 -0.120 0.000 2.025 289 K HA -0.070 4.251 4.320 0.001 0.000 0.207 289 K C 2.018 178.562 176.600 -0.092 0.000 1.049 289 K CA 1.169 57.411 56.287 -0.075 0.000 0.933 289 K CB -0.074 32.390 32.500 -0.061 0.000 0.714 289 K HN 0.109 nan 8.250 nan 0.000 0.438 290 A N 1.598 124.341 122.820 -0.128 0.000 1.933 290 A HA -0.183 4.138 4.320 0.001 0.000 0.218 290 A C 1.779 179.257 177.584 -0.175 0.000 1.175 290 A CA 1.736 53.683 52.037 -0.151 0.000 0.628 290 A CB -0.640 18.257 19.000 -0.172 0.000 0.814 290 A HN 0.406 nan 8.150 nan 0.000 0.444 291 N N 0.231 118.831 118.700 -0.166 0.000 2.120 291 N HA -0.097 4.644 4.740 0.001 0.000 0.188 291 N C 1.603 177.051 175.510 -0.104 0.000 1.024 291 N CA 1.339 54.272 53.050 -0.195 0.000 0.852 291 N CB -0.550 37.864 38.487 -0.121 0.000 1.003 291 N HN 0.514 nan 8.380 nan 0.000 0.424 292 L N 1.093 122.323 121.223 0.011 0.000 2.079 292 L HA -0.149 4.192 4.340 0.001 0.000 0.210 292 L C 1.915 178.812 176.870 0.045 0.000 1.081 292 L CA 1.242 56.145 54.840 0.105 0.000 0.752 292 L CB -0.284 41.810 42.059 0.059 0.000 0.896 292 L HN 0.193 nan 8.230 nan 0.000 0.433 293 E N -0.376 119.788 120.200 -0.059 0.000 2.285 293 E HA -0.084 4.267 4.350 0.001 0.000 0.194 293 E C 2.216 178.690 176.600 -0.211 0.000 0.997 293 E CA 0.755 57.089 56.400 -0.110 0.000 0.845 293 E CB -0.013 29.609 29.700 -0.130 0.000 0.782 293 E HN 0.485 nan 8.360 nan 0.000 0.491 294 A N 0.204 122.847 122.820 -0.294 0.000 1.975 294 A HA -0.092 4.229 4.320 0.001 0.000 0.215 294 A C 1.575 178.967 177.584 -0.322 0.000 1.170 294 A CA 0.378 52.105 52.037 -0.518 0.000 0.656 294 A CB -0.762 17.900 19.000 -0.563 0.000 0.821 294 A HN 0.324 nan 8.150 nan 0.000 0.449 295 W N 0.397 121.696 121.300 -0.001 0.000 2.335 295 W HA -0.116 4.545 4.660 0.002 0.000 0.311 295 W C -0.635 175.919 176.519 0.057 0.000 1.213 295 W CA 1.449 58.866 57.345 0.120 0.000 1.274 295 W CB -1.315 28.187 29.460 0.070 0.000 1.148 295 W HN 0.312 nan 8.180 nan 0.000 0.498 296 P HA -0.178 nan 4.420 nan 0.000 0.218 296 P C 0.941 178.259 177.300 0.029 0.000 1.149 296 P CA 1.897 65.057 63.100 0.100 0.000 0.817 296 P CB -0.113 31.610 31.700 0.038 0.000 0.785 297 K N -1.744 118.580 120.400 -0.128 0.000 2.097 297 K HA -0.135 4.186 4.320 0.001 0.000 0.205 297 K C 2.020 178.559 176.600 -0.101 0.000 1.050 297 K CA 1.297 57.437 56.287 -0.244 0.000 0.938 297 K CB -0.532 31.526 32.500 -0.737 0.000 0.718 297 K HN 0.197 nan 8.250 nan 0.000 0.442 298 Y N 0.816 121.130 120.300 0.023 0.000 2.200 298 Y HA -0.235 4.315 4.550 0.001 0.000 0.290 298 Y C 3.031 179.022 175.900 0.152 0.000 1.137 298 Y CA 1.783 59.970 58.100 0.145 0.000 1.163 298 Y CB -0.752 37.835 38.460 0.212 0.000 0.988 298 Y HN 0.111 nan 8.280 nan 0.000 0.518 299 R N 0.568 121.241 120.500 0.289 0.000 2.073 299 R HA -0.202 4.139 4.340 0.001 0.000 0.234 299 R C 1.967 178.350 176.300 0.138 0.000 1.134 299 R CA 2.023 58.236 56.100 0.190 0.000 0.952 299 R CB -1.470 28.919 30.300 0.148 0.000 0.850 299 R HN 0.559 nan 8.270 nan 0.000 0.433 300 Q N -0.246 119.621 119.800 0.112 0.000 2.135 300 Q HA -0.011 4.330 4.340 0.001 0.000 0.204 300 Q C 2.454 178.520 176.000 0.109 0.000 0.981 300 Q CA 1.525 57.380 55.803 0.086 0.000 0.856 300 Q CB -0.186 28.587 28.738 0.058 0.000 0.902 300 Q HN 0.677 nan 8.270 nan 0.000 0.425 301 A N 0.014 122.926 122.820 0.153 0.000 2.239 301 A HA 0.216 4.537 4.320 0.001 0.000 0.209 301 A C 1.466 179.142 177.584 0.154 0.000 1.171 301 A CA 0.825 52.974 52.037 0.186 0.000 0.768 301 A CB -0.465 18.716 19.000 0.301 0.000 0.790 301 A HN 0.489 nan 8.150 nan 0.000 0.478 302 G N -1.556 107.322 108.800 0.131 0.000 2.137 302 G HA2 -0.174 3.787 3.960 0.001 0.000 0.237 302 G HA3 -0.174 3.787 3.960 0.001 0.000 0.237 302 G C 0.063 175.007 174.900 0.073 0.000 1.002 302 G CA 0.123 45.275 45.100 0.086 0.000 0.702 302 G HN 0.752 nan 8.290 nan 0.000 0.515 303 V N 0.729 120.731 119.914 0.145 0.000 2.498 303 V HA 0.443 4.564 4.120 0.001 0.000 0.279 303 V C 0.708 176.861 176.094 0.098 0.000 1.048 303 V CA -0.305 62.070 62.300 0.125 0.000 0.967 303 V CB 1.768 33.767 31.823 0.293 0.000 0.988 303 V HN 0.445 nan 8.190 nan 0.000 0.473 304 E N 4.008 124.225 120.200 0.029 0.000 2.200 304 E HA 0.396 4.747 4.350 0.001 0.000 0.283 304 E C -1.226 175.463 176.600 0.148 0.000 1.015 304 E CA -0.565 55.898 56.400 0.104 0.000 0.819 304 E CB 1.652 31.450 29.700 0.163 0.000 1.081 304 E HN 0.486 nan 8.360 nan 0.000 0.397 305 V N 6.958 126.938 119.914 0.110 0.000 2.368 305 V HA 0.235 4.356 4.120 0.001 0.000 0.266 305 V C 0.313 176.447 176.094 0.067 0.000 1.045 305 V CA -0.342 62.006 62.300 0.079 0.000 0.899 305 V CB 0.574 32.411 31.823 0.022 0.000 1.006 305 V HN 0.642 nan 8.190 nan 0.000 0.470 306 I N 6.330 126.947 120.570 0.078 0.000 2.365 306 I HA 0.468 4.639 4.170 0.001 0.000 0.291 306 I C 0.154 176.295 176.117 0.040 0.000 1.004 306 I CA -0.578 60.754 61.300 0.052 0.000 1.311 306 I CB 1.018 39.034 38.000 0.026 0.000 1.401 306 I HN 0.417 nan 8.210 nan 0.000 0.491 307 R N 6.932 127.452 120.500 0.033 0.000 2.295 307 R HA 0.559 4.900 4.340 0.001 0.000 0.324 307 R C -0.462 175.877 176.300 0.065 0.000 0.968 307 R CA -0.834 55.290 56.100 0.041 0.000 0.837 307 R CB 1.153 31.464 30.300 0.017 0.000 1.133 307 R HN 0.563 nan 8.270 nan 0.000 0.450 308 L N 0.880 122.167 121.223 0.106 0.000 2.475 308 L HA 0.274 4.615 4.340 0.001 0.000 0.250 308 L C 1.226 178.165 176.870 0.114 0.000 1.224 308 L CA -0.186 54.742 54.840 0.146 0.000 0.821 308 L CB 0.330 42.537 42.059 0.247 0.000 1.141 308 L HN 0.679 nan 8.230 nan 0.000 0.494 309 S N -1.317 114.456 115.700 0.123 0.000 2.745 309 S HA 0.291 4.762 4.470 0.001 0.000 0.292 309 S C 0.590 175.242 174.600 0.086 0.000 1.133 309 S CA -0.874 57.377 58.200 0.086 0.000 0.998 309 S CB 1.242 64.484 63.200 0.069 0.000 1.087 309 S HN 0.523 nan 8.310 nan 0.000 0.551 310 N N 0.876 119.608 118.700 0.053 0.000 2.223 310 N HA -0.104 4.637 4.740 0.001 0.000 0.185 310 N C 1.474 177.006 175.510 0.037 0.000 1.016 310 N CA 1.332 54.406 53.050 0.040 0.000 0.863 310 N CB -0.571 37.926 38.487 0.018 0.000 0.983 310 N HN 0.799 nan 8.380 nan 0.000 0.429 311 E N 1.435 121.653 120.200 0.031 0.000 2.106 311 E HA -0.110 4.241 4.350 0.001 0.000 0.192 311 E C 1.022 177.627 176.600 0.008 0.000 0.984 311 E CA 1.107 57.509 56.400 0.004 0.000 0.806 311 E CB -0.151 29.549 29.700 -0.000 0.000 0.750 311 E HN 0.189 nan 8.360 nan 0.000 0.458 312 D N -0.425 120.032 120.400 0.096 0.000 2.117 312 D HA -0.120 4.521 4.640 0.001 0.000 0.197 312 D C 1.975 178.432 176.300 0.263 0.000 0.987 312 D CA 1.170 55.292 54.000 0.205 0.000 0.829 312 D CB -0.109 40.907 40.800 0.360 0.000 0.961 312 D HN 0.129 nan 8.370 nan 0.000 0.460 313 V N 1.207 121.251 119.914 0.217 0.000 2.343 313 V HA -0.231 3.890 4.120 0.001 0.000 0.247 313 V C 2.478 178.637 176.094 0.109 0.000 1.051 313 V CA 1.519 63.942 62.300 0.204 0.000 1.036 313 V CB -0.376 31.511 31.823 0.107 0.000 0.654 313 V HN 0.127 nan 8.190 nan 0.000 0.451 314 R N -0.029 120.477 120.500 0.011 0.000 2.096 314 R HA -0.155 4.186 4.340 0.001 0.000 0.235 314 R C 2.404 178.611 176.300 -0.154 0.000 1.127 314 R CA 1.394 57.459 56.100 -0.059 0.000 0.968 314 R CB -0.301 29.955 30.300 -0.072 0.000 0.861 314 R HN 0.495 nan 8.270 nan 0.000 0.440 315 K N -0.326 119.895 120.400 -0.298 0.000 2.097 315 K HA -0.110 4.211 4.320 0.001 0.000 0.206 315 K C 1.790 178.054 176.600 -0.560 0.000 1.049 315 K CA 1.315 57.199 56.287 -0.672 0.000 0.933 315 K CB -0.118 31.531 32.500 -1.417 0.000 0.717 315 K HN 0.050 nan 8.250 nan 0.000 0.442 316 F N 1.115 120.911 119.950 -0.256 0.000 2.186 316 F HA -0.081 4.447 4.527 0.001 0.000 0.299 316 F C 2.537 178.262 175.800 -0.124 0.000 1.090 316 F CA 1.122 59.079 58.000 -0.071 0.000 1.307 316 F CB -0.161 38.829 39.000 -0.016 0.000 1.019 316 F HN -0.049 nan 8.300 nan 0.000 0.489 317 R N 0.415 120.947 120.500 0.053 0.000 2.091 317 R HA -0.149 4.192 4.340 0.001 0.000 0.238 317 R C 2.329 178.542 176.300 -0.145 0.000 1.136 317 R CA 1.434 57.505 56.100 -0.048 0.000 0.959 317 R CB -0.150 30.126 30.300 -0.039 0.000 0.856 317 R HN 0.177 nan 8.270 nan 0.000 0.437 318 R N 0.028 120.441 120.500 -0.145 0.000 2.152 318 R HA -0.080 4.261 4.340 0.001 0.000 0.232 318 R C 2.229 178.439 176.300 -0.149 0.000 1.117 318 R CA 1.114 57.119 56.100 -0.157 0.000 0.981 318 R CB -0.119 30.086 30.300 -0.160 0.000 0.870 318 R HN 0.306 nan 8.270 nan 0.000 0.451 319 L N -0.592 120.557 121.223 -0.122 0.000 2.162 319 L HA 0.017 4.358 4.340 0.001 0.000 0.205 319 L C 2.602 179.409 176.870 -0.106 0.000 1.086 319 L CA 0.744 55.537 54.840 -0.078 0.000 0.778 319 L CB -0.463 41.587 42.059 -0.013 0.000 0.928 319 L HN 0.158 nan 8.230 nan 0.000 0.446 320 A N 0.754 123.482 122.820 -0.153 0.000 1.873 320 A HA -0.160 4.161 4.320 0.001 0.000 0.215 320 A C 2.217 179.371 177.584 -0.717 0.000 1.186 320 A CA 1.380 53.252 52.037 -0.275 0.000 0.616 320 A CB -0.635 18.270 19.000 -0.159 0.000 0.823 320 A HN 0.302 nan 8.150 nan 0.000 0.442 321 I N -0.066 119.977 120.570 -0.879 0.000 2.163 321 I HA -0.198 3.973 4.170 0.001 0.000 0.243 321 I C -0.611 175.392 176.117 -0.190 0.000 1.085 321 I CA 1.575 62.318 61.300 -0.929 0.000 1.347 321 I CB -1.290 36.350 38.000 -0.599 0.000 1.044 321 I HN 0.221 nan 8.210 nan 0.000 0.408 322 P HA -0.096 nan 4.420 nan 0.000 0.219 322 P C 1.832 179.210 177.300 0.130 0.000 1.150 322 P CA 1.378 64.487 63.100 0.015 0.000 0.814 322 P CB 0.035 31.708 31.700 -0.045 0.000 0.787 323 I N -2.348 118.272 120.570 0.083 0.000 2.439 323 I HA -0.180 3.991 4.170 0.001 0.000 0.251 323 I C 1.965 178.275 176.117 0.322 0.000 1.139 323 I CA 0.960 62.382 61.300 0.204 0.000 1.438 323 I CB -0.596 37.496 38.000 0.154 0.000 1.085 323 I HN 0.001 nan 8.210 nan 0.000 0.427 324 W N 0.870 122.197 121.300 0.045 0.000 2.335 324 W HA -0.186 4.475 4.660 0.001 0.000 0.311 324 W C 2.421 178.708 176.519 -0.388 0.000 1.213 324 W CA 0.952 58.148 57.345 -0.247 0.000 1.274 324 W CB -1.568 27.682 29.460 -0.350 0.000 1.148 324 W HN 0.095 nan 8.180 nan 0.000 0.498 325 F N 0.656 120.598 119.950 -0.014 0.000 2.186 325 F HA -0.146 4.382 4.527 0.001 0.000 0.299 325 F C 2.498 178.315 175.800 0.027 0.000 1.090 325 F CA 1.974 59.953 58.000 -0.034 0.000 1.307 325 F CB -0.650 38.394 39.000 0.073 0.000 1.019 325 F HN -0.177 nan 8.300 nan 0.000 0.489 326 K N -0.467 120.079 120.400 0.244 0.000 2.097 326 K HA -0.220 4.101 4.320 0.001 0.000 0.206 326 K C 1.945 178.573 176.600 0.046 0.000 1.049 326 K CA 1.745 58.104 56.287 0.119 0.000 0.933 326 K CB -0.460 32.097 32.500 0.095 0.000 0.717 326 K HN 0.270 nan 8.250 nan 0.000 0.442 327 W N 0.780 122.113 121.300 0.054 0.000 2.418 327 W HA 0.043 4.704 4.660 0.002 0.000 0.292 327 W C 2.424 179.051 176.519 0.181 0.000 1.213 327 W CA 1.339 58.745 57.345 0.102 0.000 1.283 327 W CB -0.326 29.145 29.460 0.019 0.000 1.119 327 W HN 0.214 nan 8.180 nan 0.000 0.542 328 A N 0.204 123.153 122.820 0.215 0.000 1.972 328 A HA -0.200 4.121 4.320 0.001 0.000 0.219 328 A C 1.794 179.364 177.584 -0.023 0.000 1.169 328 A CA 1.545 53.503 52.037 -0.130 0.000 0.635 328 A CB -0.580 18.185 19.000 -0.391 0.000 0.810 328 A HN 0.290 nan 8.150 nan 0.000 0.446 329 K N -0.817 119.594 120.400 0.018 0.000 2.525 329 K HA 0.157 4.478 4.320 0.001 0.000 0.192 329 K C 1.599 178.185 176.600 -0.023 0.000 1.029 329 K CA 0.264 56.558 56.287 0.011 0.000 1.029 329 K CB -0.161 32.361 32.500 0.037 0.000 0.814 329 K HN 0.545 nan 8.250 nan 0.000 0.503 330 M N 1.077 120.656 119.600 -0.034 0.000 2.077 330 M HA -0.146 4.335 4.480 0.001 0.000 0.261 330 M C 0.520 176.801 176.300 -0.032 0.000 1.070 330 M CA 1.403 56.660 55.300 -0.073 0.000 1.125 330 M CB -0.172 32.355 32.600 -0.122 0.000 1.339 330 M HN 0.188 nan 8.290 nan 0.000 0.409 331 D N -1.633 118.771 120.400 0.007 0.000 2.664 331 D HA 0.148 4.789 4.640 0.001 0.000 0.292 331 D C 0.085 176.364 176.300 -0.034 0.000 1.214 331 D CA -0.738 53.261 54.000 -0.002 0.000 0.932 331 D CB 0.299 41.124 40.800 0.041 0.000 1.420 331 D HN 0.093 nan 8.370 nan 0.000 0.471 332 K N -0.571 119.757 120.400 -0.121 0.000 2.147 332 K HA -0.176 4.145 4.320 0.001 0.000 0.205 332 K C 1.351 177.806 176.600 -0.242 0.000 1.049 332 K CA 1.175 57.327 56.287 -0.225 0.000 0.936 332 K CB -0.576 31.707 32.500 -0.360 0.000 0.722 332 K HN 0.452 nan 8.250 nan 0.000 0.446 333 Y N 2.476 122.780 120.300 0.007 0.000 2.206 333 Y HA -0.154 4.397 4.550 0.001 0.000 0.292 333 Y C 3.083 178.991 175.900 0.013 0.000 1.123 333 Y CA 1.232 59.342 58.100 0.018 0.000 1.142 333 Y CB -0.090 38.388 38.460 0.030 0.000 1.006 333 Y HN 0.262 nan 8.280 nan 0.000 0.518 334 S N 0.551 116.355 115.700 0.174 0.000 2.382 334 S HA -0.258 4.212 4.470 0.001 0.000 0.228 334 S C 1.975 176.456 174.600 -0.198 0.000 1.027 334 S CA 1.322 59.553 58.200 0.052 0.000 0.991 334 S CB -0.515 62.824 63.200 0.231 0.000 0.823 334 S HN 0.423 nan 8.310 nan 0.000 0.469 335 R N 1.464 121.912 120.500 -0.088 0.000 2.066 335 R HA -0.072 4.269 4.340 0.001 0.000 0.232 335 R C 2.533 178.781 176.300 -0.088 0.000 1.131 335 R CA 1.639 57.683 56.100 -0.093 0.000 0.955 335 R CB -0.396 29.874 30.300 -0.049 0.000 0.851 335 R HN 0.696 nan 8.270 nan 0.000 0.432 336 E N -0.233 119.937 120.200 -0.050 0.000 2.077 336 E HA -0.199 4.152 4.350 0.001 0.000 0.193 336 E C 1.746 178.350 176.600 0.006 0.000 0.989 336 E CA 1.248 57.636 56.400 -0.019 0.000 0.800 336 E CB -0.112 29.597 29.700 0.014 0.000 0.746 336 E HN 0.485 nan 8.360 nan 0.000 0.452 337 A N 0.554 123.390 122.820 0.027 0.000 1.873 337 A HA -0.152 4.169 4.320 0.001 0.000 0.215 337 A C 1.987 179.475 177.584 -0.159 0.000 1.186 337 A CA 1.202 53.304 52.037 0.109 0.000 0.616 337 A CB -0.842 18.260 19.000 0.170 0.000 0.823 337 A HN 0.497 nan 8.150 nan 0.000 0.442 338 F N 1.094 120.676 119.950 -0.614 0.000 2.186 338 F HA -0.003 4.525 4.527 0.002 0.000 0.299 338 F C 2.483 178.055 175.800 -0.380 0.000 1.090 338 F CA 0.738 58.310 58.000 -0.712 0.000 1.307 338 F CB -0.554 37.807 39.000 -1.064 0.000 1.019 338 F HN 0.250 nan 8.300 nan 0.000 0.489 339 A N -0.009 122.589 122.820 -0.370 0.000 1.883 339 A HA -0.251 4.070 4.320 0.001 0.000 0.217 339 A C 2.409 179.830 177.584 -0.271 0.000 1.186 339 A CA 2.605 54.449 52.037 -0.322 0.000 0.624 339 A CB -1.468 17.451 19.000 -0.135 0.000 0.822 339 A HN 0.512 nan 8.150 nan 0.000 0.444 340 S N -0.817 114.808 115.700 -0.125 0.000 2.406 340 S HA -0.169 4.302 4.470 0.001 0.000 0.228 340 S C 1.907 176.493 174.600 -0.024 0.000 1.020 340 S CA 1.205 59.409 58.200 0.007 0.000 0.965 340 S CB -0.436 62.872 63.200 0.180 0.000 0.798 340 S HN 0.681 nan 8.310 nan 0.000 0.488 341 Q N 0.284 119.924 119.800 -0.266 0.000 2.123 341 Q HA 0.082 4.423 4.340 0.001 0.000 0.199 341 Q C 2.181 177.928 176.000 -0.423 0.000 0.966 341 Q CA 1.196 56.708 55.803 -0.484 0.000 0.845 341 Q CB -0.348 27.952 28.738 -0.730 0.000 0.907 341 Q HN 0.517 nan 8.270 nan 0.000 0.439 342 L N 1.136 121.976 121.223 -0.637 0.000 2.056 342 L HA -0.175 4.166 4.340 0.001 0.000 0.207 342 L C 2.166 178.907 176.870 -0.215 0.000 1.078 342 L CA 1.875 56.388 54.840 -0.544 0.000 0.749 342 L CB -0.388 41.156 42.059 -0.858 0.000 0.901 342 L HN 0.176 nan 8.230 nan 0.000 0.433 343 E N -1.614 118.490 120.200 -0.161 0.000 2.058 343 E HA -0.310 4.041 4.350 0.001 0.000 0.194 343 E C 2.197 178.821 176.600 0.039 0.000 0.997 343 E CA 1.481 57.856 56.400 -0.042 0.000 0.801 343 E CB -0.373 29.308 29.700 -0.032 0.000 0.746 343 E HN 0.604 nan 8.360 nan 0.000 0.450 344 Y N 0.969 121.190 120.300 -0.132 0.000 2.145 344 Y HA -0.193 4.357 4.550 0.001 0.000 0.286 344 Y C 2.078 177.893 175.900 -0.142 0.000 1.145 344 Y CA 1.716 59.741 58.100 -0.125 0.000 1.148 344 Y CB -0.536 37.839 38.460 -0.143 0.000 0.981 344 Y HN 0.067 nan 8.280 nan 0.000 0.507 345 M N -0.089 119.392 119.600 -0.197 0.000 2.149 345 M HA -0.274 4.207 4.480 0.001 0.000 0.261 345 M C 2.093 178.380 176.300 -0.021 0.000 1.064 345 M CA 1.930 57.100 55.300 -0.216 0.000 1.102 345 M CB -0.341 32.192 32.600 -0.112 0.000 1.369 345 M HN 0.159 nan 8.290 nan 0.000 0.408 346 K N -0.113 120.297 120.400 0.017 0.000 2.057 346 K HA -0.081 4.240 4.320 0.001 0.000 0.206 346 K C 2.073 178.706 176.600 0.055 0.000 1.050 346 K CA 1.322 57.643 56.287 0.056 0.000 0.935 346 K CB -0.470 32.061 32.500 0.051 0.000 0.715 346 K HN 0.451 nan 8.250 nan 0.000 0.439 347 G N 1.806 110.641 108.800 0.058 0.000 2.448 347 G HA2 -0.178 3.783 3.960 0.001 0.000 0.219 347 G HA3 -0.178 3.783 3.960 0.001 0.000 0.219 347 G C 1.326 176.266 174.900 0.067 0.000 1.127 347 G CA 0.812 45.959 45.100 0.077 0.000 0.766 347 G HN 0.463 nan 8.290 nan 0.000 0.552 348 I N -3.621 116.962 120.570 0.022 0.000 3.877 348 I HA 0.560 4.731 4.170 0.001 0.000 0.332 348 I C 1.194 177.391 176.117 0.133 0.000 1.525 348 I CA 0.072 61.389 61.300 0.028 0.000 1.146 348 I CB 0.230 38.157 38.000 -0.121 0.000 1.137 348 I HN 0.101 nan 8.210 nan 0.000 0.424 349 G N 1.230 110.105 108.800 0.125 0.000 2.160 349 G HA2 -0.343 3.618 3.960 0.001 0.000 0.251 349 G HA3 -0.343 3.618 3.960 0.001 0.000 0.251 349 G C 0.189 175.202 174.900 0.188 0.000 1.008 349 G CA 0.562 45.744 45.100 0.137 0.000 0.724 349 G HN 0.526 nan 8.290 nan 0.000 0.514 350 Y N -0.471 119.815 120.300 -0.023 0.000 2.523 350 Y HA 0.395 4.945 4.550 0.001 0.000 0.279 350 Y C 1.546 177.500 175.900 0.091 0.000 1.139 350 Y CA 0.583 58.687 58.100 0.006 0.000 1.296 350 Y CB 0.629 39.050 38.460 -0.065 0.000 1.045 350 Y HN 0.757 nan 8.280 nan 0.000 0.538 351 V N -2.742 117.302 119.914 0.217 0.000 3.012 351 V HA 0.714 4.835 4.120 0.001 0.000 0.307 351 V C -0.435 175.744 176.094 0.143 0.000 1.166 351 V CA -0.754 61.676 62.300 0.216 0.000 0.974 351 V CB 1.493 33.508 31.823 0.319 0.000 1.040 351 V HN 0.016 nan 8.190 nan 0.000 0.428 352 T N -1.342 113.280 114.554 0.114 0.000 2.918 352 T HA 0.481 4.831 4.350 0.001 0.000 0.286 352 T C 0.348 175.095 174.700 0.079 0.000 1.026 352 T CA -0.311 61.836 62.100 0.078 0.000 1.031 352 T CB 1.823 70.720 68.868 0.047 0.000 1.046 352 T HN 0.687 nan 8.240 nan 0.000 0.479 353 D N 1.127 121.564 120.400 0.062 0.000 2.149 353 D HA -0.114 4.527 4.640 0.001 0.000 0.198 353 D C 1.689 178.008 176.300 0.032 0.000 0.990 353 D CA 1.384 55.416 54.000 0.054 0.000 0.839 353 D CB 0.036 40.860 40.800 0.040 0.000 0.948 353 D HN 0.696 nan 8.370 nan 0.000 0.460 354 E N 1.081 121.293 120.200 0.021 0.000 2.070 354 E HA -0.205 4.146 4.350 0.001 0.000 0.197 354 E C 1.917 178.513 176.600 -0.008 0.000 1.004 354 E CA 1.242 57.644 56.400 0.003 0.000 0.805 354 E CB -0.433 29.267 29.700 -0.000 0.000 0.744 354 E HN 0.613 nan 8.360 nan 0.000 0.451 355 E N 0.381 120.583 120.200 0.004 0.000 2.478 355 E HA -0.071 4.280 4.350 0.001 0.000 0.198 355 E C 1.292 177.876 176.600 -0.026 0.000 1.046 355 E CA 0.458 56.849 56.400 -0.015 0.000 0.870 355 E CB -0.113 29.584 29.700 -0.004 0.000 0.818 355 E HN 0.279 nan 8.360 nan 0.000 0.527 356 L N 0.592 121.812 121.223 -0.006 0.000 2.607 356 L HA 0.151 4.492 4.340 0.001 0.000 0.228 356 L C 1.218 178.019 176.870 -0.115 0.000 1.123 356 L CA -0.151 54.658 54.840 -0.052 0.000 0.890 356 L CB -0.312 41.782 42.059 0.060 0.000 1.103 356 L HN 0.043 nan 8.230 nan 0.000 0.468 357 K N 1.131 121.485 120.400 -0.077 0.000 2.466 357 K HA 0.308 4.629 4.320 0.001 0.000 0.278 357 K C 1.305 177.842 176.600 -0.105 0.000 1.048 357 K CA 0.662 56.905 56.287 -0.073 0.000 1.088 357 K CB -0.786 31.683 32.500 -0.052 0.000 0.884 357 K HN 0.505 nan 8.250 nan 0.000 0.478 358 G N 0.820 109.563 108.800 -0.096 0.000 2.199 358 G HA2 -0.207 3.754 3.960 0.001 0.000 0.254 358 G HA3 -0.207 3.754 3.960 0.001 0.000 0.254 358 G C 0.266 175.076 174.900 -0.150 0.000 0.982 358 G CA 0.338 45.377 45.100 -0.101 0.000 0.632 358 G HN 0.755 nan 8.290 nan 0.000 0.529 359 L N 1.145 122.218 121.223 -0.249 0.000 2.375 359 L HA 0.752 5.093 4.340 0.001 0.000 0.268 359 L C 0.748 177.469 176.870 -0.247 0.000 1.058 359 L CA -0.132 54.447 54.840 -0.435 0.000 0.803 359 L CB 1.841 43.263 42.059 -1.062 0.000 1.212 359 L HN 0.480 nan 8.230 nan 0.000 0.451 360 S N 1.373 117.021 115.700 -0.087 0.000 2.607 360 S HA 0.871 5.342 4.470 0.001 0.000 0.273 360 S C -1.121 173.678 174.600 0.332 0.000 1.148 360 S CA -0.745 57.530 58.200 0.125 0.000 0.833 360 S CB 2.467 65.707 63.200 0.067 0.000 1.130 360 S HN 0.421 nan 8.310 nan 0.000 0.470 361 L N 0.000 121.384 121.223 0.268 0.000 2.949 361 L HA 0.000 4.341 4.340 0.001 0.000 0.249 361 L CA 0.000 54.980 54.840 0.233 0.000 0.813 361 L CB 0.000 42.230 42.059 0.286 0.000 0.961 361 L HN 0.000 nan 8.230 nan 0.000 0.502