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 2g26_1_B DATA FIRST_RESID 3 DATA SEQUENCE SSVILTNYMD TQYYGEIGIG TPPQTFKVVF DTGSSNVWVP SSKcSRLYTA DATA SEQUENCE cVYHKLFDAS DSSSYKHNGT ELTLRYSTGT VSGFLSQDII TVGGITVTQM DATA SEQUENCE FGEVTEMPAL PFMLAEFDGV VGMGFIEQAI GRVTPIFDNI ISQGVLKEDV DATA SEQUENCE FSFYYNRDSE XXLGGQIVLG GSDPQHYEGN FHYINLIKTG VWQIQMKGVS DATA SEQUENCE VGSSTLLcED GcLALVDTGA SYISGSTSSI EKLMEALGAK KRLFDYVVKc DATA SEQUENCE NEGPTLPDIS FHLGGKEYTL TSADYVFQES YSSKKLcTLA IHAMDIPPPT DATA SEQUENCE GPTWALGATF IRKFYTEFDR RNNRIGFALA R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.602 174.600 0.003 0.000 1.055 3 S CA 0.000 58.215 58.200 0.026 0.000 1.107 3 S CB 0.000 63.212 63.200 0.020 0.000 0.593 4 S N 1.034 116.732 115.700 -0.002 0.000 2.593 4 S HA 0.798 5.267 4.470 -0.000 0.000 0.297 4 S C -0.891 173.676 174.600 -0.055 0.000 1.112 4 S CA -0.713 57.470 58.200 -0.028 0.000 1.043 4 S CB 1.878 65.086 63.200 0.014 0.000 1.054 4 S HN 0.746 nan 8.310 nan 0.000 0.516 5 V N 3.484 123.329 119.914 -0.116 0.000 2.524 5 V HA 0.491 4.611 4.120 -0.000 0.000 0.297 5 V C -1.377 174.672 176.094 -0.075 0.000 1.035 5 V CA -0.776 61.459 62.300 -0.108 0.000 0.867 5 V CB 0.956 32.635 31.823 -0.240 0.000 1.004 5 V HN 0.727 nan 8.190 nan 0.000 0.426 6 I N 7.466 128.037 120.570 0.003 0.000 2.529 6 I HA 0.357 4.527 4.170 -0.000 0.000 0.284 6 I C 0.273 176.414 176.117 0.041 0.000 1.082 6 I CA 0.394 61.713 61.300 0.033 0.000 1.406 6 I CB 0.997 39.026 38.000 0.049 0.000 1.405 6 I HN 0.499 nan 8.210 nan 0.000 0.548 7 L N 4.794 126.044 121.223 0.045 0.000 2.330 7 L HA 0.584 4.924 4.340 -0.000 0.000 0.271 7 L C 0.098 176.924 176.870 -0.073 0.000 1.013 7 L CA -0.778 54.075 54.840 0.021 0.000 0.816 7 L CB 1.619 43.742 42.059 0.106 0.000 1.287 7 L HN 0.426 nan 8.230 nan 0.000 0.435 8 T N 0.877 115.256 114.554 -0.291 0.000 2.829 8 T HA 0.190 4.540 4.350 -0.000 0.000 0.282 8 T C -0.302 174.072 174.700 -0.544 0.000 0.990 8 T CA -0.414 61.446 62.100 -0.399 0.000 1.028 8 T CB 0.835 69.377 68.868 -0.544 0.000 0.951 8 T HN 0.573 nan 8.240 nan 0.000 0.460 9 N N 2.277 120.749 118.700 -0.379 0.000 2.501 9 N HA 0.242 4.982 4.740 -0.000 0.000 0.245 9 N C -1.421 173.879 175.510 -0.349 0.000 0.974 9 N CA -0.535 52.162 53.050 -0.588 0.000 0.941 9 N CB 0.527 38.769 38.487 -0.408 0.000 1.122 9 N HN 0.593 nan 8.380 nan 0.000 0.507 10 Y N 5.948 125.984 120.300 -0.440 0.000 2.434 10 Y HA 0.258 4.808 4.550 -0.000 0.000 0.341 10 Y C 0.465 176.247 175.900 -0.198 0.000 0.965 10 Y CA -0.377 57.617 58.100 -0.177 0.000 1.205 10 Y CB 0.388 38.888 38.460 0.066 0.000 1.121 10 Y HN 0.677 nan 8.280 nan 0.000 0.507 11 M N 4.818 124.064 119.600 -0.591 0.000 2.612 11 M HA -0.372 4.108 4.480 -0.000 0.000 0.194 11 M C 0.000 176.105 176.300 -0.325 0.000 0.530 11 M CA 1.398 56.380 55.300 -0.530 0.000 0.548 11 M CB -1.129 31.022 32.600 -0.747 0.000 2.013 11 M HN 0.804 nan 8.290 nan 0.000 0.711 12 D N -1.613 118.626 120.400 -0.269 0.000 3.070 12 D HA -0.189 4.451 4.640 -0.000 0.000 0.220 12 D C 1.111 177.410 176.300 -0.003 0.000 1.176 12 D CA 2.005 55.961 54.000 -0.074 0.000 0.924 12 D CB -1.024 39.886 40.800 0.182 0.000 1.124 12 D HN 0.859 nan 8.370 nan 0.000 0.411 13 T N -4.737 109.735 114.554 -0.136 0.000 2.958 13 T HA 0.220 4.570 4.350 -0.000 0.000 0.256 13 T C 0.578 175.265 174.700 -0.021 0.000 0.983 13 T CA -0.186 61.870 62.100 -0.073 0.000 0.924 13 T CB 0.744 69.582 68.868 -0.051 0.000 1.136 13 T HN 0.100 nan 8.240 nan 0.000 0.506 14 Q N 0.403 120.175 119.800 -0.047 0.000 2.274 14 Q HA 0.503 4.843 4.340 -0.000 0.000 0.268 14 Q C -2.067 173.837 176.000 -0.160 0.000 1.015 14 Q CA -0.705 55.154 55.803 0.094 0.000 0.775 14 Q CB 2.266 31.254 28.738 0.417 0.000 1.256 14 Q HN 0.421 nan 8.270 nan 0.000 0.442 15 Y N 2.304 122.530 120.300 -0.123 0.000 2.331 15 Y HA 0.489 5.039 4.550 -0.000 0.000 0.334 15 Y C -0.830 175.026 175.900 -0.072 0.000 0.960 15 Y CA -0.853 57.068 58.100 -0.299 0.000 1.130 15 Y CB 1.148 39.175 38.460 -0.723 0.000 1.164 15 Y HN 0.483 nan 8.280 nan 0.000 0.458 16 Y N -0.057 120.281 120.300 0.063 0.000 2.571 16 Y HA 0.957 5.507 4.550 -0.000 0.000 0.341 16 Y C -0.332 175.683 175.900 0.191 0.000 1.076 16 Y CA -1.928 56.225 58.100 0.089 0.000 1.029 16 Y CB 1.219 39.666 38.460 -0.022 0.000 1.308 16 Y HN 0.659 nan 8.280 nan 0.000 0.461 17 G N 0.304 109.364 108.800 0.432 0.000 3.042 17 G HA2 0.632 4.591 3.960 -0.000 0.000 0.278 17 G HA3 0.632 4.591 3.960 -0.000 0.000 0.278 17 G C -1.659 173.456 174.900 0.360 0.000 1.371 17 G CA -1.294 44.022 45.100 0.360 0.000 1.009 17 G HN 0.654 nan 8.290 nan 0.000 0.523 18 E N -0.625 119.738 120.200 0.271 0.000 2.204 18 E HA 0.546 4.896 4.350 -0.000 0.000 0.276 18 E C -0.318 176.416 176.600 0.223 0.000 0.974 18 E CA -0.417 56.116 56.400 0.221 0.000 0.815 18 E CB 2.347 32.137 29.700 0.151 0.000 1.119 18 E HN 0.561 nan 8.360 nan 0.000 0.393 19 I N -2.271 118.415 120.570 0.194 0.000 2.969 19 I HA 0.795 4.965 4.170 -0.000 0.000 0.307 19 I C -0.299 175.908 176.117 0.150 0.000 1.149 19 I CA -1.165 60.232 61.300 0.162 0.000 1.008 19 I CB 2.310 40.380 38.000 0.118 0.000 1.232 19 I HN 0.499 nan 8.210 nan 0.000 0.435 20 G N 4.014 112.880 108.800 0.110 0.000 2.513 20 G HA2 0.757 4.717 3.960 -0.000 0.000 0.317 20 G HA3 0.757 4.717 3.960 -0.000 0.000 0.317 20 G C -1.142 173.813 174.900 0.092 0.000 1.277 20 G CA -0.726 44.442 45.100 0.114 0.000 0.955 20 G HN 0.602 nan 8.290 nan 0.000 0.484 21 I N 1.682 122.353 120.570 0.167 0.000 2.466 21 I HA 0.667 4.837 4.170 -0.000 0.000 0.289 21 I C 0.631 176.929 176.117 0.302 0.000 1.026 21 I CA -0.289 61.057 61.300 0.078 0.000 1.078 21 I CB 1.747 39.611 38.000 -0.226 0.000 1.249 21 I HN 1.022 nan 8.210 nan 0.000 0.429 22 G N 4.061 113.009 108.800 0.247 0.000 2.710 22 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.668 22 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.668 22 G C -0.641 174.373 174.900 0.190 0.000 1.320 22 G CA -0.898 44.389 45.100 0.312 0.000 0.860 22 G HN 0.560 nan 8.290 nan 0.000 0.538 23 T N 3.659 118.314 114.554 0.168 0.000 2.864 23 T HA 0.659 5.008 4.350 -0.000 0.000 0.299 23 T C -2.072 172.681 174.700 0.087 0.000 1.011 23 T CA -0.422 61.745 62.100 0.110 0.000 0.975 23 T CB 2.428 71.355 68.868 0.098 0.000 0.962 23 T HN 0.677 nan 8.240 nan 0.000 0.448 24 P HA 0.297 nan 4.420 nan 0.000 0.274 24 P C -2.789 174.558 177.300 0.078 0.000 1.256 24 P CA -1.721 61.414 63.100 0.059 0.000 0.795 24 P CB -0.171 31.550 31.700 0.036 0.000 1.038 25 P HA 0.137 nan 4.420 nan 0.000 0.276 25 P C -0.681 176.656 177.300 0.062 0.000 1.230 25 P CA 0.221 63.376 63.100 0.092 0.000 0.776 25 P CB 0.565 32.309 31.700 0.072 0.000 0.888 26 Q N 1.366 121.226 119.800 0.101 0.000 2.340 26 Q HA 0.276 4.616 4.340 -0.000 0.000 0.259 26 Q C -0.121 175.758 176.000 -0.201 0.000 0.964 26 Q CA -0.422 55.355 55.803 -0.044 0.000 0.900 26 Q CB 0.880 29.653 28.738 0.059 0.000 1.228 26 Q HN 0.380 nan 8.270 nan 0.000 0.449 27 T N 3.510 117.898 114.554 -0.278 0.000 2.814 27 T HA 0.319 4.669 4.350 -0.000 0.000 0.297 27 T C -0.571 173.858 174.700 -0.452 0.000 0.956 27 T CA 0.164 62.128 62.100 -0.226 0.000 1.123 27 T CB 0.010 68.819 68.868 -0.098 0.000 0.902 27 T HN 0.226 nan 8.240 nan 0.000 0.528 28 F N 1.690 121.672 119.950 0.053 0.000 2.532 28 F HA 0.462 4.988 4.527 -0.000 0.000 0.321 28 F C 0.617 176.462 175.800 0.075 0.000 1.089 28 F CA -1.259 56.773 58.000 0.054 0.000 0.926 28 F CB 1.755 40.770 39.000 0.024 0.000 1.168 28 F HN 0.248 nan 8.300 nan 0.000 0.459 29 K N 2.687 123.257 120.400 0.283 0.000 2.227 29 K HA 0.675 4.994 4.320 -0.000 0.000 0.280 29 K C -0.947 175.805 176.600 0.252 0.000 1.041 29 K CA -0.667 55.781 56.287 0.268 0.000 0.905 29 K CB 1.629 34.256 32.500 0.213 0.000 1.068 29 K HN 0.490 nan 8.250 nan 0.000 0.470 30 V N -0.634 119.385 119.914 0.175 0.000 3.078 30 V HA 0.538 4.658 4.120 -0.000 0.000 0.311 30 V C -0.636 175.353 176.094 -0.176 0.000 1.138 30 V CA -1.078 61.217 62.300 -0.008 0.000 1.007 30 V CB 1.907 33.593 31.823 -0.229 0.000 1.045 30 V HN 0.364 nan 8.190 nan 0.000 0.432 31 V N 2.703 122.416 119.914 -0.336 0.000 2.481 31 V HA 0.481 4.601 4.120 -0.000 0.000 0.286 31 V C -0.534 175.413 176.094 -0.244 0.000 1.042 31 V CA -0.077 62.042 62.300 -0.302 0.000 0.928 31 V CB 1.224 32.710 31.823 -0.563 0.000 0.986 31 V HN 0.732 nan 8.190 nan 0.000 0.462 32 F N 3.092 123.108 119.950 0.110 0.000 2.350 32 F HA 0.353 4.880 4.527 -0.000 0.000 0.365 32 F C 0.326 176.181 175.800 0.092 0.000 1.122 32 F CA -0.601 57.483 58.000 0.140 0.000 1.139 32 F CB 0.759 39.900 39.000 0.235 0.000 1.220 32 F HN 0.432 nan 8.300 nan 0.000 0.499 33 D N 1.967 122.416 120.400 0.082 0.000 2.392 33 D HA 0.133 4.773 4.640 -0.000 0.000 0.228 33 D C 0.997 177.271 176.300 -0.043 0.000 1.074 33 D CA -0.371 53.630 54.000 0.002 0.000 0.838 33 D CB 1.155 41.978 40.800 0.039 0.000 1.067 33 D HN 0.532 nan 8.370 nan 0.000 0.511 34 T N 0.105 114.549 114.554 -0.184 0.000 3.160 34 T HA 0.117 4.467 4.350 -0.000 0.000 0.257 34 T C 1.561 176.336 174.700 0.126 0.000 1.147 34 T CA 0.180 62.190 62.100 -0.151 0.000 1.064 34 T CB 0.139 68.616 68.868 -0.652 0.000 0.949 34 T HN 0.331 nan 8.240 nan 0.000 0.526 35 G N 0.962 109.819 108.800 0.094 0.000 3.088 35 G HA2 0.417 4.377 3.960 -0.000 0.000 0.217 35 G HA3 0.417 4.377 3.960 -0.000 0.000 0.217 35 G C 0.281 175.283 174.900 0.170 0.000 1.159 35 G CA 0.092 45.283 45.100 0.152 0.000 0.760 35 G HN 0.751 nan 8.290 nan 0.000 0.550 36 S N -2.090 113.709 115.700 0.164 0.000 2.596 36 S HA 0.595 5.064 4.470 -0.000 0.000 0.270 36 S C -0.068 174.616 174.600 0.140 0.000 1.155 36 S CA -0.374 57.931 58.200 0.176 0.000 0.827 36 S CB 1.801 65.129 63.200 0.213 0.000 1.130 36 S HN -0.089 nan 8.310 nan 0.000 0.467 37 S N 0.429 116.197 115.700 0.113 0.000 2.701 37 S HA 0.358 4.828 4.470 -0.000 0.000 0.242 37 S C -0.323 174.251 174.600 -0.044 0.000 1.025 37 S CA -0.398 57.834 58.200 0.054 0.000 1.016 37 S CB -0.351 62.892 63.200 0.072 0.000 0.977 37 S HN 0.709 nan 8.310 nan 0.000 0.546 38 N N 0.669 119.304 118.700 -0.109 0.000 2.443 38 N HA 0.542 5.282 4.740 -0.000 0.000 0.293 38 N C -1.056 174.279 175.510 -0.291 0.000 1.159 38 N CA -0.573 52.254 53.050 -0.372 0.000 0.904 38 N CB 1.199 39.083 38.487 -1.005 0.000 1.214 38 N HN -0.140 nan 8.380 nan 0.000 0.513 39 V N 1.458 121.154 119.914 -0.364 0.000 2.370 39 V HA 0.395 4.515 4.120 -0.000 0.000 0.279 39 V C -0.813 175.141 176.094 -0.233 0.000 1.029 39 V CA -0.445 61.732 62.300 -0.205 0.000 0.870 39 V CB 0.360 32.096 31.823 -0.146 0.000 0.984 39 V HN 0.532 nan 8.190 nan 0.000 0.451 40 W N 4.712 125.960 121.300 -0.086 0.000 2.781 40 W HA 0.724 5.384 4.660 -0.000 0.000 0.333 40 W C -0.751 175.670 176.519 -0.164 0.000 1.047 40 W CA -0.672 56.611 57.345 -0.104 0.000 1.236 40 W CB 2.250 31.655 29.460 -0.092 0.000 1.394 40 W HN 0.503 nan 8.180 nan 0.000 0.466 41 V N 1.316 121.267 119.914 0.063 0.000 3.078 41 V HA 0.702 4.822 4.120 -0.000 0.000 0.311 41 V C -2.857 173.178 176.094 -0.097 0.000 1.138 41 V CA -3.192 59.001 62.300 -0.178 0.000 1.007 41 V CB 2.120 33.565 31.823 -0.631 0.000 1.045 41 V HN 0.185 nan 8.190 nan 0.000 0.432 42 P HA 0.326 nan 4.420 nan 0.000 0.275 42 P C -0.571 176.768 177.300 0.064 0.000 1.228 42 P CA 0.243 63.331 63.100 -0.020 0.000 0.786 42 P CB 0.950 32.671 31.700 0.035 0.000 0.927 43 S N 0.551 116.286 115.700 0.058 0.000 2.565 43 S HA 0.238 4.707 4.470 -0.000 0.000 0.290 43 S C 1.323 176.010 174.600 0.145 0.000 1.150 43 S CA -0.248 58.033 58.200 0.136 0.000 1.058 43 S CB 0.307 63.570 63.200 0.105 0.000 1.032 43 S HN 0.437 nan 8.310 nan 0.000 0.510 44 S N 3.122 118.912 115.700 0.150 0.000 2.500 44 S HA -0.011 4.459 4.470 -0.000 0.000 0.239 44 S C 0.735 175.389 174.600 0.090 0.000 0.989 44 S CA 0.681 58.937 58.200 0.094 0.000 0.951 44 S CB -0.377 62.845 63.200 0.036 0.000 0.759 44 S HN 0.652 nan 8.310 nan 0.000 0.523 45 K N 0.715 121.195 120.400 0.133 0.000 2.520 45 K HA 0.316 4.636 4.320 -0.000 0.000 0.205 45 K C -0.150 176.532 176.600 0.138 0.000 1.035 45 K CA -0.229 56.139 56.287 0.134 0.000 1.188 45 K CB -0.375 32.240 32.500 0.192 0.000 0.894 45 K HN 0.430 nan 8.250 nan 0.000 0.497 46 c N 2.731 121.404 118.600 0.122 0.000 2.239 46 c HA 0.376 4.946 4.570 -0.000 0.000 0.325 46 c C 0.537 174.720 174.090 0.156 0.000 1.231 46 c CA -0.978 55.434 56.329 0.139 0.000 1.652 46 c CB -1.169 41.388 42.510 0.080 0.000 2.284 46 c HN 0.681 nan 8.230 nan 0.000 0.499 47 S N 6.763 122.580 115.700 0.194 0.000 2.558 47 S HA 0.081 4.551 4.470 -0.000 0.000 0.291 47 S C 1.125 175.754 174.600 0.048 0.000 1.306 47 S CA -0.102 58.142 58.200 0.073 0.000 1.056 47 S CB 0.607 63.784 63.200 -0.039 0.000 0.836 47 S HN 0.830 nan 8.310 nan 0.000 0.504 48 R N 1.994 122.490 120.500 -0.005 0.000 2.328 48 R HA 0.091 4.431 4.340 -0.000 0.000 0.207 48 R C 1.577 177.846 176.300 -0.053 0.000 1.056 48 R CA 0.448 56.537 56.100 -0.018 0.000 1.016 48 R CB -1.159 29.117 30.300 -0.040 0.000 0.872 48 R HN 0.732 nan 8.270 nan 0.000 0.471 49 L N -0.280 120.863 121.223 -0.133 0.000 2.291 49 L HA -0.068 4.272 4.340 -0.000 0.000 0.214 49 L C 0.167 176.880 176.870 -0.261 0.000 1.120 49 L CA 0.709 55.411 54.840 -0.230 0.000 0.799 49 L CB -0.255 41.594 42.059 -0.351 0.000 0.925 49 L HN 0.030 nan 8.230 nan 0.000 0.446 50 Y N 0.274 120.558 120.300 -0.026 0.000 2.504 50 Y HA 0.054 4.604 4.550 -0.000 0.000 0.351 50 Y C 1.809 177.699 175.900 -0.016 0.000 0.988 50 Y CA -0.478 57.599 58.100 -0.038 0.000 1.239 50 Y CB 0.460 38.879 38.460 -0.070 0.000 1.128 50 Y HN -0.077 nan 8.280 nan 0.000 0.525 51 T N 1.588 116.222 114.554 0.133 0.000 2.778 51 T HA -0.261 4.089 4.350 -0.000 0.000 0.269 51 T C 2.004 176.801 174.700 0.162 0.000 1.050 51 T CA 1.613 63.796 62.100 0.138 0.000 1.137 51 T CB -0.078 68.866 68.868 0.127 0.000 0.860 51 T HN 0.746 nan 8.240 nan 0.000 0.468 52 A N -0.334 122.541 122.820 0.091 0.000 2.248 52 A HA 0.046 4.365 4.320 -0.000 0.000 0.210 52 A C 1.868 179.419 177.584 -0.055 0.000 1.174 52 A CA 0.527 52.542 52.037 -0.036 0.000 0.750 52 A CB -0.694 18.221 19.000 -0.142 0.000 0.780 52 A HN 0.612 nan 8.150 nan 0.000 0.478 53 c N -1.636 117.009 118.600 0.076 0.000 3.115 53 c HA 0.318 4.888 4.570 -0.000 0.000 0.277 53 c C 1.824 175.972 174.090 0.096 0.000 1.460 53 c CA -0.090 56.291 56.329 0.087 0.000 1.789 53 c CB -0.729 41.832 42.510 0.085 0.000 2.674 53 c HN 0.412 nan 8.230 nan 0.000 0.582 54 V N -0.604 119.381 119.914 0.118 0.000 2.672 54 V HA 0.013 4.133 4.120 -0.000 0.000 0.242 54 V C 1.182 177.138 176.094 -0.231 0.000 1.059 54 V CA 1.444 63.688 62.300 -0.094 0.000 1.081 54 V CB -0.340 31.364 31.823 -0.198 0.000 0.752 54 V HN 0.514 nan 8.190 nan 0.000 0.472 55 Y N -1.412 118.944 120.300 0.094 0.000 2.531 55 Y HA 0.415 4.965 4.550 -0.000 0.000 0.249 55 Y C 0.477 176.291 175.900 -0.143 0.000 1.168 55 Y CA -0.938 57.144 58.100 -0.030 0.000 1.226 55 Y CB -0.244 38.156 38.460 -0.100 0.000 1.177 55 Y HN 0.320 nan 8.280 nan 0.000 0.527 56 H N -0.372 118.751 119.070 0.089 0.000 2.472 56 H HA 0.383 4.939 4.556 -0.000 0.000 0.338 56 H C -0.164 175.216 175.328 0.087 0.000 1.133 56 H CA -1.581 54.502 56.048 0.058 0.000 1.216 56 H CB 1.083 30.858 29.762 0.022 0.000 1.497 56 H HN -0.215 nan 8.280 nan 0.000 0.500 57 K N 2.209 122.734 120.400 0.208 0.000 2.511 57 K HA 0.075 4.395 4.320 -0.000 0.000 0.280 57 K C -1.043 175.811 176.600 0.424 0.000 1.008 57 K CA 0.273 56.691 56.287 0.218 0.000 1.050 57 K CB -0.012 32.550 32.500 0.103 0.000 0.889 57 K HN 0.484 nan 8.250 nan 0.000 0.484 58 L N 5.143 126.562 121.223 0.327 0.000 2.329 58 L HA 0.435 4.775 4.340 -0.000 0.000 0.279 58 L C -0.210 176.938 176.870 0.464 0.000 1.014 58 L CA -1.142 53.904 54.840 0.344 0.000 0.814 58 L CB 1.122 43.286 42.059 0.176 0.000 1.257 58 L HN 0.554 nan 8.230 nan 0.000 0.424 59 F N 2.979 123.139 119.950 0.349 0.000 2.444 59 F HA 0.155 4.682 4.527 -0.000 0.000 0.360 59 F C 0.402 176.302 175.800 0.167 0.000 1.106 59 F CA -0.160 58.058 58.000 0.364 0.000 1.170 59 F CB 0.589 39.726 39.000 0.228 0.000 1.113 59 F HN 0.443 nan 8.300 nan 0.000 0.521 60 D N 5.878 125.965 120.400 -0.522 0.000 2.467 60 D HA 0.242 4.882 4.640 -0.000 0.000 0.220 60 D C 0.785 176.582 176.300 -0.838 0.000 1.103 60 D CA 0.143 53.853 54.000 -0.484 0.000 0.886 60 D CB 1.681 42.334 40.800 -0.245 0.000 1.025 60 D HN 0.784 nan 8.370 nan 0.000 0.514 61 A N 2.846 125.167 122.820 -0.831 0.000 1.908 61 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 61 A C 2.033 179.377 177.584 -0.400 0.000 1.181 61 A CA 1.850 53.370 52.037 -0.862 0.000 0.627 61 A CB -0.436 17.800 19.000 -1.273 0.000 0.818 61 A HN 0.598 nan 8.150 nan 0.000 0.445 62 S N -0.601 114.956 115.700 -0.238 0.000 2.595 62 S HA -0.071 4.399 4.470 -0.000 0.000 0.235 62 S C 0.631 175.196 174.600 -0.058 0.000 0.974 62 S CA 1.168 59.327 58.200 -0.069 0.000 0.942 62 S CB -0.243 62.930 63.200 -0.045 0.000 0.766 62 S HN 0.502 nan 8.310 nan 0.000 0.536 63 D N 1.022 121.345 120.400 -0.127 0.000 2.389 63 D HA 0.192 4.832 4.640 -0.000 0.000 0.206 63 D C 0.218 176.501 176.300 -0.027 0.000 1.055 63 D CA 0.262 54.212 54.000 -0.083 0.000 0.856 63 D CB 0.553 41.278 40.800 -0.126 0.000 0.957 63 D HN 0.407 nan 8.370 nan 0.000 0.509 64 S N 0.023 115.727 115.700 0.005 0.000 2.433 64 S HA 0.236 4.706 4.470 -0.000 0.000 0.310 64 S C 1.292 176.000 174.600 0.179 0.000 1.097 64 S CA -0.505 57.772 58.200 0.128 0.000 1.103 64 S CB 1.095 64.451 63.200 0.260 0.000 0.992 64 S HN 0.055 nan 8.310 nan 0.000 0.469 65 S N 3.386 119.168 115.700 0.137 0.000 2.481 65 S HA -0.069 4.401 4.470 -0.000 0.000 0.231 65 S C 1.532 176.215 174.600 0.140 0.000 0.996 65 S CA 0.903 59.176 58.200 0.122 0.000 0.942 65 S CB -0.408 62.841 63.200 0.083 0.000 0.768 65 S HN 0.824 nan 8.310 nan 0.000 0.520 66 S N -0.483 115.321 115.700 0.174 0.000 2.517 66 S HA 0.195 4.665 4.470 -0.000 0.000 0.214 66 S C 0.421 175.147 174.600 0.211 0.000 0.991 66 S CA -0.752 57.545 58.200 0.162 0.000 0.906 66 S CB -0.893 62.396 63.200 0.148 0.000 0.789 66 S HN 0.625 nan 8.310 nan 0.000 0.513 67 Y N 2.890 123.306 120.300 0.194 0.000 2.702 67 Y HA 0.311 4.861 4.550 -0.000 0.000 0.336 67 Y C 0.119 176.129 175.900 0.182 0.000 1.235 67 Y CA 0.253 58.503 58.100 0.251 0.000 1.492 67 Y CB 0.388 39.028 38.460 0.300 0.000 1.308 67 Y HN 0.108 nan 8.280 nan 0.000 0.589 68 K N 4.768 124.682 120.400 -0.811 0.000 2.464 68 K HA 0.191 4.511 4.320 -0.000 0.000 0.253 68 K C -1.274 174.808 176.600 -0.865 0.000 0.933 68 K CA -0.898 55.003 56.287 -0.644 0.000 0.801 68 K CB 0.849 33.211 32.500 -0.230 0.000 1.271 68 K HN 0.810 nan 8.250 nan 0.000 0.430 69 H N 3.069 121.820 119.070 -0.532 0.000 2.615 69 H HA 0.324 4.880 4.556 -0.000 0.000 0.363 69 H C -1.077 174.199 175.328 -0.087 0.000 1.148 69 H CA 0.518 56.436 56.048 -0.217 0.000 1.401 69 H CB 1.126 30.853 29.762 -0.059 0.000 1.461 69 H HN 0.707 nan 8.280 nan 0.000 0.588 70 N N 1.463 119.593 118.700 -0.951 0.000 3.340 70 N HA 0.085 4.825 4.740 -0.000 0.000 0.234 70 N C -0.936 174.223 175.510 -0.585 0.000 1.196 70 N CA 0.220 52.924 53.050 -0.577 0.000 0.958 70 N CB 1.125 39.475 38.487 -0.227 0.000 1.608 70 N HN 0.803 nan 8.380 nan 0.000 0.515 71 G N 0.371 109.001 108.800 -0.283 0.000 4.165 71 G HA2 0.113 4.073 3.960 -0.000 0.000 0.287 71 G HA3 0.113 4.073 3.960 -0.000 0.000 0.287 71 G C -0.367 174.549 174.900 0.027 0.000 1.019 71 G CA -0.021 45.021 45.100 -0.096 0.000 0.806 71 G HN 0.464 nan 8.290 nan 0.000 0.447 72 T N 1.580 116.143 114.554 0.015 0.000 2.778 72 T HA 0.104 4.454 4.350 -0.000 0.000 0.282 72 T C 0.195 174.943 174.700 0.079 0.000 0.983 72 T CA 0.618 62.737 62.100 0.031 0.000 1.193 72 T CB 1.075 69.944 68.868 0.001 0.000 0.938 72 T HN 0.306 nan 8.240 nan 0.000 0.523 73 E N 3.729 123.977 120.200 0.081 0.000 2.166 73 E HA 0.311 4.661 4.350 -0.000 0.000 0.279 73 E C -0.564 176.089 176.600 0.088 0.000 1.095 73 E CA -0.662 55.801 56.400 0.106 0.000 0.888 73 E CB -0.028 29.719 29.700 0.080 0.000 1.041 73 E HN 0.437 nan 8.360 nan 0.000 0.414 74 L N 2.382 123.670 121.223 0.109 0.000 2.334 74 L HA 0.751 5.091 4.340 -0.000 0.000 0.275 74 L C -0.050 176.894 176.870 0.123 0.000 1.036 74 L CA -0.597 54.317 54.840 0.123 0.000 0.807 74 L CB 1.843 44.001 42.059 0.164 0.000 1.231 74 L HN 0.226 nan 8.230 nan 0.000 0.438 75 T N 3.350 117.970 114.554 0.111 0.000 2.909 75 T HA 0.807 5.156 4.350 -0.000 0.000 0.299 75 T C -1.182 173.559 174.700 0.069 0.000 1.073 75 T CA -0.441 61.695 62.100 0.060 0.000 0.999 75 T CB 1.686 70.576 68.868 0.036 0.000 1.098 75 T HN 0.426 nan 8.240 nan 0.000 0.477 76 L N 3.493 124.717 121.223 0.003 0.000 2.596 76 L HA 0.409 4.749 4.340 -0.000 0.000 0.265 76 L C -0.305 176.577 176.870 0.019 0.000 0.962 76 L CA -0.779 54.074 54.840 0.020 0.000 0.891 76 L CB 1.791 43.836 42.059 -0.024 0.000 1.248 76 L HN 0.710 nan 8.230 nan 0.000 0.410 77 R N 2.408 122.943 120.500 0.058 0.000 2.340 77 R HA 0.242 4.582 4.340 -0.000 0.000 0.300 77 R C -0.957 175.430 176.300 0.144 0.000 1.069 77 R CA -0.394 55.750 56.100 0.074 0.000 0.984 77 R CB 0.612 30.941 30.300 0.048 0.000 1.003 77 R HN 0.551 nan 8.270 nan 0.000 0.459 78 Y N 2.973 123.288 120.300 0.026 0.000 2.553 78 Y HA 0.065 4.615 4.550 -0.000 0.000 0.369 78 Y C 0.457 176.385 175.900 0.046 0.000 0.964 78 Y CA -0.090 58.042 58.100 0.053 0.000 1.156 78 Y CB -0.046 38.490 38.460 0.126 0.000 1.218 78 Y HN 0.971 nan 8.280 nan 0.000 0.630 79 S N -0.238 115.396 115.700 -0.111 0.000 3.179 79 S HA -0.363 4.107 4.470 -0.000 0.000 0.318 79 S C 0.752 175.339 174.600 -0.022 0.000 1.261 79 S CA 1.945 60.078 58.200 -0.112 0.000 1.003 79 S CB -2.031 61.030 63.200 -0.232 0.000 1.094 79 S HN 1.143 nan 8.310 nan 0.000 0.661 80 T N -2.962 111.630 114.554 0.063 0.000 5.193 80 T HA 0.247 4.597 4.350 -0.000 0.000 0.312 80 T C 0.417 175.214 174.700 0.162 0.000 0.999 80 T CA 0.746 62.905 62.100 0.098 0.000 0.458 80 T CB -0.908 68.022 68.868 0.103 0.000 0.662 80 T HN 1.610 nan 8.240 nan 0.000 0.419 81 G N 0.482 109.421 108.800 0.232 0.000 2.437 81 G HA2 0.544 4.504 3.960 -0.000 0.000 0.319 81 G HA3 0.544 4.504 3.960 -0.000 0.000 0.319 81 G C 0.447 175.389 174.900 0.069 0.000 1.158 81 G CA 0.302 45.534 45.100 0.220 0.000 0.899 81 G HN 0.691 nan 8.290 nan 0.000 0.502 82 T N -1.978 112.548 114.554 -0.045 0.000 3.839 82 T HA 0.139 4.489 4.350 -0.000 0.000 0.319 82 T C 0.281 174.876 174.700 -0.176 0.000 0.904 82 T CA -0.026 62.031 62.100 -0.071 0.000 0.986 82 T CB -0.369 68.474 68.868 -0.041 0.000 1.188 82 T HN 0.918 nan 8.240 nan 0.000 0.550 83 V N 2.842 122.581 119.914 -0.292 0.000 2.644 83 V HA 0.304 4.424 4.120 -0.000 0.000 0.303 83 V C -0.234 175.679 176.094 -0.302 0.000 1.058 83 V CA 0.982 63.013 62.300 -0.449 0.000 1.228 83 V CB 0.083 31.512 31.823 -0.657 0.000 0.861 83 V HN 0.698 nan 8.190 nan 0.000 0.484 84 S N 4.376 119.913 115.700 -0.272 0.000 2.568 84 S HA 0.998 5.467 4.470 -0.000 0.000 0.302 84 S C 0.128 174.675 174.600 -0.088 0.000 1.082 84 S CA -0.011 58.114 58.200 -0.125 0.000 1.009 84 S CB 1.851 65.006 63.200 -0.075 0.000 1.069 84 S HN 1.464 nan 8.310 nan 0.000 0.500 85 G N 0.630 109.451 108.800 0.034 0.000 2.430 85 G HA2 0.610 4.570 3.960 -0.000 0.000 0.300 85 G HA3 0.610 4.570 3.960 -0.000 0.000 0.300 85 G C -2.014 172.986 174.900 0.167 0.000 1.330 85 G CA -0.785 44.354 45.100 0.066 0.000 0.813 85 G HN 0.710 nan 8.290 nan 0.000 0.487 86 F N -1.308 118.646 119.950 0.007 0.000 2.613 86 F HA 0.838 5.365 4.527 -0.000 0.000 0.314 86 F C -0.590 175.137 175.800 -0.122 0.000 1.075 86 F CA -1.665 56.309 58.000 -0.043 0.000 0.945 86 F CB 1.194 40.165 39.000 -0.047 0.000 1.310 86 F HN 0.443 nan 8.300 nan 0.000 0.467 87 L N 2.102 123.309 121.223 -0.025 0.000 2.417 87 L HA 0.590 4.930 4.340 -0.000 0.000 0.268 87 L C -0.068 176.686 176.870 -0.194 0.000 1.158 87 L CA -0.111 54.606 54.840 -0.203 0.000 0.819 87 L CB 1.375 43.346 42.059 -0.147 0.000 1.112 87 L HN 0.832 nan 8.230 nan 0.000 0.458 88 S N 1.184 116.625 115.700 -0.431 0.000 2.579 88 S HA 0.393 4.863 4.470 -0.000 0.000 0.272 88 S C -1.296 173.107 174.600 -0.329 0.000 1.141 88 S CA -0.697 57.310 58.200 -0.320 0.000 0.843 88 S CB 2.484 65.471 63.200 -0.355 0.000 1.122 88 S HN 0.568 nan 8.310 nan 0.000 0.468 89 Q N 1.175 120.930 119.800 -0.074 0.000 2.365 89 Q HA 0.632 4.972 4.340 -0.000 0.000 0.269 89 Q C -1.963 174.189 176.000 0.252 0.000 1.061 89 Q CA -0.449 55.392 55.803 0.063 0.000 0.816 89 Q CB 1.676 30.401 28.738 -0.021 0.000 1.325 89 Q HN 0.716 nan 8.270 nan 0.000 0.446 90 D N 1.490 122.071 120.400 0.300 0.000 2.755 90 D HA 0.235 4.875 4.640 -0.000 0.000 0.277 90 D C -1.073 175.309 176.300 0.137 0.000 1.261 90 D CA -0.490 53.678 54.000 0.281 0.000 0.759 90 D CB 1.162 42.235 40.800 0.454 0.000 1.279 90 D HN 0.673 nan 8.370 nan 0.000 0.420 91 I N -0.389 120.247 120.570 0.109 0.000 2.474 91 I HA 0.513 4.683 4.170 -0.000 0.000 0.287 91 I C -0.147 175.976 176.117 0.009 0.000 1.048 91 I CA -0.339 60.994 61.300 0.054 0.000 1.383 91 I CB 0.723 38.761 38.000 0.063 0.000 1.412 91 I HN 0.178 nan 8.210 nan 0.000 0.531 92 I N 5.049 125.607 120.570 -0.020 0.000 2.433 92 I HA 0.297 4.467 4.170 -0.000 0.000 0.292 92 I C -0.266 175.850 176.117 -0.000 0.000 1.001 92 I CA -0.444 60.827 61.300 -0.049 0.000 1.119 92 I CB 2.226 40.162 38.000 -0.107 0.000 1.289 92 I HN 0.636 nan 8.210 nan 0.000 0.438 93 T N 5.789 120.355 114.554 0.021 0.000 2.743 93 T HA 0.412 4.761 4.350 -0.000 0.000 0.292 93 T C -0.231 174.506 174.700 0.062 0.000 0.972 93 T CA -0.395 61.730 62.100 0.041 0.000 0.967 93 T CB 1.034 69.931 68.868 0.048 0.000 0.926 93 T HN 0.211 nan 8.240 nan 0.000 0.459 94 V N 2.753 122.705 119.914 0.062 0.000 2.357 94 V HA 0.599 4.719 4.120 -0.000 0.000 0.281 94 V C 0.895 177.019 176.094 0.051 0.000 1.015 94 V CA -0.866 61.486 62.300 0.088 0.000 0.827 94 V CB 0.909 32.797 31.823 0.109 0.000 1.018 94 V HN 1.156 nan 8.190 nan 0.000 0.432 95 G N 3.613 112.442 108.800 0.048 0.000 2.370 95 G HA2 0.105 4.065 3.960 -0.000 0.000 0.293 95 G HA3 0.105 4.065 3.960 -0.000 0.000 0.293 95 G C 1.192 176.108 174.900 0.026 0.000 0.992 95 G CA 0.605 45.721 45.100 0.026 0.000 1.247 95 G HN 2.285 nan 8.290 nan 0.000 0.505 96 G N -1.130 107.689 108.800 0.032 0.000 2.189 96 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.267 96 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.267 96 G C 0.511 175.426 174.900 0.025 0.000 0.975 96 G CA 0.718 45.834 45.100 0.027 0.000 0.644 96 G HN 1.335 nan 8.290 nan 0.000 0.537 97 I N 1.669 122.254 120.570 0.026 0.000 2.412 97 I HA 0.487 4.657 4.170 -0.000 0.000 0.296 97 I C 0.468 176.598 176.117 0.022 0.000 0.987 97 I CA -0.230 61.083 61.300 0.020 0.000 1.180 97 I CB 1.956 39.967 38.000 0.018 0.000 1.340 97 I HN 0.211 nan 8.210 nan 0.000 0.455 98 T N 3.666 118.230 114.554 0.016 0.000 2.786 98 T HA 0.636 4.986 4.350 -0.000 0.000 0.283 98 T C -0.757 173.948 174.700 0.008 0.000 0.992 98 T CA -0.777 61.333 62.100 0.017 0.000 0.954 98 T CB 1.674 70.555 68.868 0.022 0.000 0.934 98 T HN 0.317 nan 8.240 nan 0.000 0.440 99 V N 2.822 122.738 119.914 0.004 0.000 2.760 99 V HA 0.571 4.691 4.120 -0.000 0.000 0.309 99 V C -0.304 175.791 176.094 0.001 0.000 1.077 99 V CA -0.489 61.809 62.300 -0.004 0.000 0.910 99 V CB 2.422 34.235 31.823 -0.016 0.000 1.008 99 V HN 1.107 nan 8.190 nan 0.000 0.424 100 T N 5.975 120.532 114.554 0.006 0.000 2.752 100 T HA 0.383 4.733 4.350 -0.000 0.000 0.295 100 T C -0.351 174.358 174.700 0.014 0.000 0.923 100 T CA 0.398 62.509 62.100 0.018 0.000 1.112 100 T CB 0.672 69.551 68.868 0.018 0.000 0.884 100 T HN 0.782 nan 8.240 nan 0.000 0.525 101 Q N 2.996 122.814 119.800 0.031 0.000 2.413 101 Q HA 0.681 5.021 4.340 -0.000 0.000 0.276 101 Q C -1.194 174.867 176.000 0.101 0.000 1.099 101 Q CA -0.888 54.936 55.803 0.034 0.000 0.814 101 Q CB 1.607 30.345 28.738 0.001 0.000 1.379 101 Q HN 0.505 nan 8.270 nan 0.000 0.436 102 M N 3.979 123.606 119.600 0.046 0.000 2.088 102 M HA 0.529 5.009 4.480 -0.000 0.000 0.346 102 M C -1.669 174.631 176.300 -0.000 0.000 1.111 102 M CA -0.470 54.831 55.300 0.002 0.000 1.017 102 M CB 0.570 33.128 32.600 -0.070 0.000 1.568 102 M HN 0.566 nan 8.290 nan 0.000 0.445 103 F N 1.700 121.511 119.950 -0.233 0.000 2.631 103 F HA 1.026 5.553 4.527 -0.000 0.000 0.328 103 F C -0.104 175.479 175.800 -0.361 0.000 1.067 103 F CA -1.639 56.159 58.000 -0.336 0.000 0.969 103 F CB 0.862 39.654 39.000 -0.346 0.000 1.332 103 F HN 0.532 nan 8.300 nan 0.000 0.490 104 G N 0.361 108.885 108.800 -0.461 0.000 2.415 104 G HA2 0.530 4.489 3.960 -0.000 0.000 0.327 104 G HA3 0.530 4.489 3.960 -0.000 0.000 0.327 104 G C -1.588 173.162 174.900 -0.249 0.000 1.182 104 G CA -0.812 44.009 45.100 -0.464 0.000 0.924 104 G HN 0.688 nan 8.290 nan 0.000 0.470 105 E N 0.912 120.772 120.200 -0.567 0.000 2.227 105 E HA 0.326 4.676 4.350 -0.000 0.000 0.282 105 E C -0.437 175.982 176.600 -0.302 0.000 1.015 105 E CA -0.572 55.570 56.400 -0.429 0.000 0.823 105 E CB 2.482 31.767 29.700 -0.693 0.000 1.081 105 E HN 0.176 nan 8.360 nan 0.000 0.396 106 V N 2.981 122.812 119.914 -0.139 0.000 2.498 106 V HA 0.051 4.171 4.120 -0.000 0.000 0.279 106 V C 1.197 177.200 176.094 -0.151 0.000 1.048 106 V CA 0.150 62.337 62.300 -0.190 0.000 0.967 106 V CB 1.160 32.806 31.823 -0.295 0.000 0.988 106 V HN 0.937 nan 8.190 nan 0.000 0.473 107 T N 0.721 115.182 114.554 -0.154 0.000 2.978 107 T HA 0.313 4.663 4.350 -0.000 0.000 0.248 107 T C 0.315 174.812 174.700 -0.340 0.000 1.018 107 T CA -0.110 61.938 62.100 -0.087 0.000 1.026 107 T CB 0.329 69.241 68.868 0.072 0.000 1.032 107 T HN 0.628 nan 8.240 nan 0.000 0.485 108 E N 0.712 120.557 120.200 -0.592 0.000 2.275 108 E HA 0.700 5.050 4.350 -0.000 0.000 0.270 108 E C -1.453 174.567 176.600 -0.966 0.000 0.882 108 E CA -0.614 55.054 56.400 -1.220 0.000 0.758 108 E CB 2.540 31.831 29.700 -0.682 0.000 1.195 108 E HN 0.271 nan 8.360 nan 0.000 0.419 109 M N 2.061 121.029 119.600 -1.054 0.000 2.365 109 M HA 0.348 4.828 4.480 -0.000 0.000 0.288 109 M C -2.828 173.272 176.300 -0.334 0.000 1.152 109 M CA -1.916 52.946 55.300 -0.731 0.000 0.948 109 M CB 2.540 34.597 32.600 -0.904 0.000 1.729 109 M HN 0.168 nan 8.290 nan 0.000 0.487 110 P HA 0.225 nan 4.420 nan 0.000 0.275 110 P C 0.170 177.536 177.300 0.109 0.000 1.227 110 P CA -0.020 63.105 63.100 0.041 0.000 0.781 110 P CB 0.857 32.620 31.700 0.105 0.000 0.906 111 A N 3.825 126.707 122.820 0.103 0.000 1.997 111 A HA -0.145 4.175 4.320 -0.000 0.000 0.221 111 A C 0.836 178.485 177.584 0.108 0.000 1.172 111 A CA 1.472 53.566 52.037 0.095 0.000 0.645 111 A CB -0.946 18.096 19.000 0.069 0.000 0.813 111 A HN 0.509 nan 8.150 nan 0.000 0.454 112 L N -0.602 120.697 121.223 0.126 0.000 2.329 112 L HA 0.334 4.674 4.340 -0.000 0.000 0.279 112 L C -1.754 175.191 176.870 0.126 0.000 1.014 112 L CA -1.727 53.163 54.840 0.083 0.000 0.814 112 L CB 2.350 44.433 42.059 0.040 0.000 1.257 112 L HN 0.059 nan 8.230 nan 0.000 0.424 113 P HA 0.091 nan 4.420 nan 0.000 0.275 113 P C 1.181 178.312 177.300 -0.281 0.000 1.310 113 P CA 0.005 62.984 63.100 -0.201 0.000 0.904 113 P CB 0.321 31.897 31.700 -0.205 0.000 1.381 114 F N -0.244 119.584 119.950 -0.202 0.000 2.225 114 F HA -0.160 4.367 4.527 -0.000 0.000 0.302 114 F C 2.505 178.107 175.800 -0.330 0.000 1.068 114 F CA 1.179 58.984 58.000 -0.324 0.000 1.327 114 F CB -1.184 37.592 39.000 -0.374 0.000 1.043 114 F HN -0.092 nan 8.300 nan 0.000 0.506 115 M N -0.362 119.223 119.600 -0.025 0.000 2.394 115 M HA -0.084 4.396 4.480 -0.000 0.000 0.264 115 M C 1.948 178.237 176.300 -0.017 0.000 1.073 115 M CA 1.298 56.600 55.300 0.003 0.000 1.111 115 M CB -0.552 32.066 32.600 0.029 0.000 1.401 115 M HN 0.268 nan 8.290 nan 0.000 0.448 116 L N -0.356 120.820 121.223 -0.079 0.000 2.313 116 L HA 0.073 4.413 4.340 -0.000 0.000 0.214 116 L C 1.186 177.968 176.870 -0.146 0.000 1.119 116 L CA -0.312 54.476 54.840 -0.086 0.000 0.809 116 L CB -0.629 41.397 42.059 -0.055 0.000 0.933 116 L HN 0.096 nan 8.230 nan 0.000 0.449 117 A N 0.516 123.183 122.820 -0.255 0.000 2.524 117 A HA 0.012 4.332 4.320 -0.000 0.000 0.250 117 A C 1.131 178.439 177.584 -0.461 0.000 1.078 117 A CA -0.099 51.604 52.037 -0.557 0.000 0.761 117 A CB 0.178 18.381 19.000 -1.329 0.000 1.012 117 A HN 0.186 nan 8.150 nan 0.000 0.500 118 E N 1.584 121.502 120.200 -0.470 0.000 2.358 118 E HA 0.002 4.352 4.350 -0.000 0.000 0.195 118 E C 0.149 176.386 176.600 -0.605 0.000 1.010 118 E CA 0.444 56.509 56.400 -0.559 0.000 0.856 118 E CB -0.163 29.130 29.700 -0.680 0.000 0.795 118 E HN 0.753 nan 8.360 nan 0.000 0.504 119 F N -0.468 119.092 119.950 -0.650 0.000 2.410 119 F HA 0.413 4.939 4.527 -0.000 0.000 0.324 119 F C 1.017 176.789 175.800 -0.048 0.000 1.093 119 F CA -1.069 56.619 58.000 -0.521 0.000 1.028 119 F CB 0.473 39.160 39.000 -0.522 0.000 1.309 119 F HN -0.363 nan 8.300 nan 0.000 0.499 120 D N -0.554 119.954 120.400 0.179 0.000 2.379 120 D HA 0.277 4.917 4.640 -0.000 0.000 0.218 120 D C 0.792 177.182 176.300 0.150 0.000 1.006 120 D CA 0.914 55.058 54.000 0.241 0.000 0.893 120 D CB 0.838 41.848 40.800 0.349 0.000 1.019 120 D HN 0.737 nan 8.370 nan 0.000 0.503 121 G N -0.166 108.778 108.800 0.239 0.000 2.749 121 G HA2 0.511 4.471 3.960 -0.000 0.000 0.300 121 G HA3 0.511 4.471 3.960 -0.000 0.000 0.300 121 G C -1.638 173.389 174.900 0.211 0.000 1.352 121 G CA -0.354 44.844 45.100 0.163 0.000 0.789 121 G HN -0.055 nan 8.290 nan 0.000 0.509 122 V N -0.529 119.460 119.914 0.125 0.000 2.823 122 V HA 0.637 4.757 4.120 -0.000 0.000 0.312 122 V C -0.624 175.438 176.094 -0.053 0.000 1.072 122 V CA -0.697 61.632 62.300 0.048 0.000 0.937 122 V CB 2.024 33.942 31.823 0.158 0.000 1.013 122 V HN 0.557 nan 8.190 nan 0.000 0.430 123 V N 2.883 122.681 119.914 -0.194 0.000 2.326 123 V HA 0.517 4.637 4.120 -0.000 0.000 0.281 123 V C 0.769 176.814 176.094 -0.082 0.000 1.015 123 V CA -0.451 61.726 62.300 -0.205 0.000 0.823 123 V CB 1.466 33.029 31.823 -0.432 0.000 1.009 123 V HN 1.020 nan 8.190 nan 0.000 0.436 124 G N 5.491 114.272 108.800 -0.032 0.000 2.334 124 G HA2 0.299 4.259 3.960 -0.000 0.000 0.261 124 G HA3 0.299 4.259 3.960 -0.000 0.000 0.261 124 G C 0.551 175.448 174.900 -0.005 0.000 1.257 124 G CA -0.306 44.799 45.100 0.009 0.000 0.935 124 G HN 0.542 nan 8.290 nan 0.000 0.480 125 M N 2.950 122.541 119.600 -0.014 0.000 2.404 125 M HA 0.190 4.670 4.480 -0.000 0.000 0.271 125 M C 1.321 177.687 176.300 0.110 0.000 1.128 125 M CA -0.687 54.550 55.300 -0.105 0.000 0.982 125 M CB 0.212 32.608 32.600 -0.339 0.000 1.445 125 M HN 0.500 nan 8.290 nan 0.000 0.495 126 G N 0.048 108.937 108.800 0.148 0.000 2.588 126 G HA2 0.453 4.413 3.960 -0.000 0.000 0.278 126 G HA3 0.453 4.413 3.960 -0.000 0.000 0.278 126 G C -0.685 174.252 174.900 0.061 0.000 1.307 126 G CA -0.502 44.736 45.100 0.230 0.000 1.016 126 G HN 0.139 nan 8.290 nan 0.000 0.503 127 F N -0.867 119.096 119.950 0.022 0.000 2.382 127 F HA 0.280 4.807 4.527 -0.000 0.000 0.331 127 F C 1.696 177.496 175.800 0.001 0.000 1.121 127 F CA -0.511 57.474 58.000 -0.025 0.000 1.183 127 F CB 1.276 40.189 39.000 -0.146 0.000 1.207 127 F HN 0.297 nan 8.300 nan 0.000 0.555 128 I N 0.890 121.572 120.570 0.186 0.000 2.423 128 I HA -0.264 3.905 4.170 -0.000 0.000 0.254 128 I C 1.648 177.814 176.117 0.082 0.000 1.151 128 I CA 1.373 62.732 61.300 0.099 0.000 1.421 128 I CB -0.051 37.992 38.000 0.072 0.000 1.079 128 I HN 0.684 nan 8.210 nan 0.000 0.431 129 E N 0.511 120.767 120.200 0.094 0.000 2.209 129 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 129 E C 1.556 178.183 176.600 0.044 0.000 0.993 129 E CA 1.001 57.426 56.400 0.041 0.000 0.819 129 E CB -0.039 29.657 29.700 -0.007 0.000 0.745 129 E HN 0.528 nan 8.360 nan 0.000 0.477 130 Q N -0.635 119.210 119.800 0.075 0.000 2.247 130 Q HA 0.328 4.668 4.340 -0.000 0.000 0.204 130 Q C -0.123 175.920 176.000 0.073 0.000 0.872 130 Q CA 0.091 55.941 55.803 0.078 0.000 0.951 130 Q CB 0.594 29.395 28.738 0.105 0.000 1.099 130 Q HN 0.156 nan 8.270 nan 0.000 0.501 131 A N 1.161 124.010 122.820 0.048 0.000 2.440 131 A HA 0.331 4.651 4.320 -0.000 0.000 0.251 131 A C 0.009 177.593 177.584 -0.001 0.000 1.089 131 A CA -0.413 51.627 52.037 0.005 0.000 0.779 131 A CB 0.044 19.033 19.000 -0.018 0.000 1.022 131 A HN 0.163 nan 8.150 nan 0.000 0.492 132 I N 1.751 122.306 120.570 -0.024 0.000 2.588 132 I HA 0.358 4.528 4.170 -0.000 0.000 0.283 132 I C 1.535 177.632 176.117 -0.034 0.000 1.119 132 I CA 1.747 63.052 61.300 0.009 0.000 1.419 132 I CB 0.667 38.706 38.000 0.064 0.000 1.394 132 I HN 1.052 nan 8.210 nan 0.000 0.562 133 G N 5.517 114.314 108.800 -0.004 0.000 2.203 133 G HA2 -0.362 3.597 3.960 -0.000 0.000 0.263 133 G HA3 -0.362 3.597 3.960 -0.000 0.000 0.263 133 G C 0.737 175.621 174.900 -0.027 0.000 1.012 133 G CA 0.519 45.609 45.100 -0.017 0.000 0.749 133 G HN 1.071 nan 8.290 nan 0.000 0.512 134 R N -3.546 116.944 120.500 -0.018 0.000 3.591 134 R HA -0.167 4.173 4.340 -0.000 0.000 0.268 134 R C 0.241 176.524 176.300 -0.029 0.000 1.102 134 R CA 1.293 57.384 56.100 -0.014 0.000 0.732 134 R CB -2.813 27.484 30.300 -0.005 0.000 1.117 134 R HN 1.182 nan 8.270 nan 0.000 0.472 135 V N 0.675 120.555 119.914 -0.056 0.000 2.763 135 V HA 0.100 4.219 4.120 -0.000 0.000 0.306 135 V C 1.022 177.085 176.094 -0.052 0.000 1.059 135 V CA 0.565 62.823 62.300 -0.071 0.000 1.138 135 V CB 1.216 32.964 31.823 -0.125 0.000 0.940 135 V HN 0.478 nan 8.190 nan 0.000 0.489 136 T N 7.543 122.073 114.554 -0.040 0.000 2.769 136 T HA 0.183 4.533 4.350 -0.000 0.000 0.293 136 T C -2.195 172.490 174.700 -0.025 0.000 0.931 136 T CA -0.528 61.559 62.100 -0.021 0.000 1.139 136 T CB 0.603 69.460 68.868 -0.018 0.000 0.881 136 T HN 0.529 nan 8.240 nan 0.000 0.532 137 P HA 0.099 nan 4.420 nan 0.000 0.267 137 P C 1.124 178.430 177.300 0.010 0.000 1.201 137 P CA -0.224 62.878 63.100 0.002 0.000 0.775 137 P CB 0.554 32.279 31.700 0.041 0.000 0.854 138 I N 1.697 122.273 120.570 0.010 0.000 2.361 138 I HA -0.227 3.943 4.170 -0.000 0.000 0.251 138 I C 1.743 177.883 176.117 0.039 0.000 1.133 138 I CA 1.260 62.568 61.300 0.013 0.000 1.413 138 I CB -0.150 37.855 38.000 0.008 0.000 1.073 138 I HN 0.276 nan 8.210 nan 0.000 0.424 139 F N 1.751 121.662 119.950 -0.065 0.000 2.234 139 F HA -0.236 4.291 4.527 -0.000 0.000 0.299 139 F C 1.767 177.563 175.800 -0.008 0.000 1.087 139 F CA 1.819 59.785 58.000 -0.057 0.000 1.340 139 F CB -0.109 38.830 39.000 -0.102 0.000 1.031 139 F HN 0.154 nan 8.300 nan 0.000 0.500 140 D N -0.077 120.308 120.400 -0.026 0.000 2.117 140 D HA -0.174 4.466 4.640 -0.000 0.000 0.198 140 D C 1.870 178.093 176.300 -0.128 0.000 0.982 140 D CA 1.130 55.081 54.000 -0.081 0.000 0.828 140 D CB -0.433 40.372 40.800 0.009 0.000 0.967 140 D HN 0.204 nan 8.370 nan 0.000 0.464 141 N N 0.376 119.023 118.700 -0.089 0.000 2.120 141 N HA -0.066 4.674 4.740 -0.000 0.000 0.188 141 N C 1.934 177.376 175.510 -0.114 0.000 1.024 141 N CA 0.533 53.536 53.050 -0.078 0.000 0.852 141 N CB -0.156 38.303 38.487 -0.046 0.000 1.003 141 N HN 0.262 nan 8.380 nan 0.000 0.424 142 I N 0.893 121.366 120.570 -0.161 0.000 2.226 142 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 142 I C 1.836 177.807 176.117 -0.244 0.000 1.100 142 I CA 0.689 61.881 61.300 -0.182 0.000 1.374 142 I CB -0.117 37.768 38.000 -0.191 0.000 1.057 142 I HN 0.049 nan 8.210 nan 0.000 0.413 143 I N 0.403 120.738 120.570 -0.392 0.000 2.361 143 I HA -0.219 3.951 4.170 -0.000 0.000 0.251 143 I C 2.581 178.600 176.117 -0.163 0.000 1.133 143 I CA 1.400 62.501 61.300 -0.331 0.000 1.413 143 I CB -1.073 36.684 38.000 -0.405 0.000 1.073 143 I HN 0.159 nan 8.210 nan 0.000 0.424 144 S N 0.748 116.369 115.700 -0.132 0.000 2.419 144 S HA -0.197 4.273 4.470 -0.000 0.000 0.233 144 S C 1.705 176.269 174.600 -0.059 0.000 1.016 144 S CA 1.011 59.166 58.200 -0.076 0.000 0.974 144 S CB -0.280 62.885 63.200 -0.059 0.000 0.786 144 S HN 0.667 nan 8.310 nan 0.000 0.492 145 Q N 0.998 120.759 119.800 -0.066 0.000 2.444 145 Q HA 0.258 4.597 4.340 -0.000 0.000 0.206 145 Q C 0.929 176.906 176.000 -0.038 0.000 0.948 145 Q CA 0.408 56.185 55.803 -0.044 0.000 0.946 145 Q CB -0.574 28.141 28.738 -0.038 0.000 1.027 145 Q HN 0.319 nan 8.270 nan 0.000 0.513 146 G N 1.514 110.285 108.800 -0.048 0.000 2.395 146 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.292 146 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.292 146 G C 0.539 175.426 174.900 -0.021 0.000 0.953 146 G CA 0.590 45.670 45.100 -0.034 0.000 1.207 146 G HN 0.682 nan 8.290 nan 0.000 0.503 147 V N -2.742 117.158 119.914 -0.024 0.000 3.455 147 V HA 0.464 4.584 4.120 -0.000 0.000 0.250 147 V C 1.455 177.552 176.094 0.005 0.000 1.230 147 V CA 0.178 62.473 62.300 -0.007 0.000 1.105 147 V CB -0.083 31.736 31.823 -0.006 0.000 0.850 147 V HN 0.352 nan 8.190 nan 0.000 0.461 148 L N 1.842 123.065 121.223 0.000 0.000 2.455 148 L HA 0.237 4.577 4.340 -0.000 0.000 0.272 148 L C 1.664 178.560 176.870 0.043 0.000 1.174 148 L CA 0.092 54.951 54.840 0.032 0.000 0.869 148 L CB 0.540 42.624 42.059 0.041 0.000 1.130 148 L HN 0.214 nan 8.230 nan 0.000 0.474 149 K N 1.506 121.941 120.400 0.057 0.000 2.103 149 K HA -0.072 4.248 4.320 -0.000 0.000 0.207 149 K C 0.142 176.779 176.600 0.062 0.000 1.048 149 K CA 1.082 57.401 56.287 0.055 0.000 0.930 149 K CB 0.101 32.637 32.500 0.060 0.000 0.716 149 K HN 0.531 nan 8.250 nan 0.000 0.444 150 E N 0.077 120.330 120.200 0.087 0.000 2.383 150 E HA 0.056 4.405 4.350 -0.000 0.000 0.275 150 E C -1.405 175.286 176.600 0.151 0.000 0.918 150 E CA -0.523 55.934 56.400 0.095 0.000 0.764 150 E CB 1.689 31.440 29.700 0.085 0.000 1.252 150 E HN -0.090 nan 8.360 nan 0.000 0.449 151 D N 1.655 122.146 120.400 0.152 0.000 2.934 151 D HA 0.193 4.833 4.640 -0.000 0.000 0.237 151 D C -0.490 176.016 176.300 0.342 0.000 1.158 151 D CA 0.012 54.164 54.000 0.254 0.000 0.971 151 D CB -0.462 40.444 40.800 0.176 0.000 1.123 151 D HN 0.251 nan 8.370 nan 0.000 0.467 152 V N -1.228 118.900 119.914 0.356 0.000 3.206 152 V HA 0.861 4.981 4.120 -0.000 0.000 0.305 152 V C -1.320 174.891 176.094 0.195 0.000 1.257 152 V CA -1.196 61.189 62.300 0.143 0.000 1.057 152 V CB 1.968 33.783 31.823 -0.013 0.000 1.075 152 V HN 0.046 nan 8.190 nan 0.000 0.443 153 F N -0.621 119.267 119.950 -0.104 0.000 2.608 153 F HA 0.941 5.468 4.527 -0.000 0.000 0.309 153 F C -0.598 175.184 175.800 -0.029 0.000 1.103 153 F CA -0.644 57.281 58.000 -0.125 0.000 0.954 153 F CB 1.439 40.233 39.000 -0.345 0.000 1.267 153 F HN 0.568 nan 8.300 nan 0.000 0.444 154 S N 1.629 117.408 115.700 0.133 0.000 2.566 154 S HA 0.769 5.239 4.470 -0.000 0.000 0.298 154 S C -1.597 172.903 174.600 -0.166 0.000 1.083 154 S CA -0.589 57.634 58.200 0.038 0.000 0.978 154 S CB 1.650 64.939 63.200 0.149 0.000 1.073 154 S HN 0.490 nan 8.310 nan 0.000 0.491 155 F N 1.908 121.621 119.950 -0.395 0.000 2.507 155 F HA 0.487 5.013 4.527 -0.000 0.000 0.325 155 F C -0.654 174.729 175.800 -0.695 0.000 1.116 155 F CA -0.764 56.958 58.000 -0.463 0.000 0.930 155 F CB 1.344 40.075 39.000 -0.449 0.000 1.146 155 F HN 0.592 nan 8.300 nan 0.000 0.447 156 Y N 4.507 124.566 120.300 -0.402 0.000 2.331 156 Y HA 0.489 5.039 4.550 -0.000 0.000 0.334 156 Y C -1.887 174.010 175.900 -0.004 0.000 0.960 156 Y CA -1.581 56.407 58.100 -0.186 0.000 1.130 156 Y CB 0.799 39.272 38.460 0.020 0.000 1.164 156 Y HN 0.566 nan 8.280 nan 0.000 0.458 157 Y N 5.790 125.641 120.300 -0.749 0.000 2.328 157 Y HA 0.258 4.808 4.550 -0.000 0.000 0.336 157 Y C 0.046 175.452 175.900 -0.823 0.000 0.960 157 Y CA -1.260 56.344 58.100 -0.827 0.000 1.134 157 Y CB 1.549 39.461 38.460 -0.913 0.000 1.166 157 Y HN 0.639 nan 8.280 nan 0.000 0.464 158 N N 2.468 120.895 118.700 -0.455 0.000 2.434 158 N HA 0.284 5.024 4.740 -0.000 0.000 0.266 158 N C -0.790 174.755 175.510 0.059 0.000 1.223 158 N CA -0.446 52.471 53.050 -0.223 0.000 0.972 158 N CB 0.784 39.240 38.487 -0.052 0.000 1.207 158 N HN 0.589 nan 8.380 nan 0.000 0.525 159 R N 0.456 121.002 120.500 0.077 0.000 2.410 159 R HA 0.188 4.528 4.340 -0.000 0.000 0.288 159 R C -0.571 175.779 176.300 0.084 0.000 1.051 159 R CA -0.586 55.577 56.100 0.106 0.000 1.021 159 R CB 0.421 30.777 30.300 0.093 0.000 1.032 159 R HN 0.534 nan 8.270 nan 0.000 0.481 160 D N 0.345 120.786 120.400 0.068 0.000 2.443 160 D HA 0.018 4.658 4.640 -0.000 0.000 0.239 160 D C -0.776 175.539 176.300 0.026 0.000 1.136 160 D CA 0.866 54.873 54.000 0.013 0.000 0.879 160 D CB 0.782 41.563 40.800 -0.033 0.000 1.195 160 D HN 0.298 nan 8.370 nan 0.000 0.443 161 S N 1.352 117.059 115.700 0.013 0.000 2.397 161 S HA 0.538 5.008 4.470 -0.000 0.000 0.190 161 S C -0.527 174.080 174.600 0.011 0.000 1.100 161 S CA -0.164 58.049 58.200 0.022 0.000 1.150 161 S CB -0.139 63.084 63.200 0.039 0.000 1.302 161 S HN 0.549 nan 8.310 nan 0.000 0.417 166 G N 2.041 110.877 108.800 0.060 0.000 2.430 166 G HA2 0.500 4.460 3.960 -0.000 0.000 0.216 166 G HA3 0.500 4.460 3.960 -0.000 0.000 0.216 166 G C 0.534 175.498 174.900 0.107 0.000 1.146 166 G CA 0.756 45.880 45.100 0.040 0.000 0.793 166 G HN 1.317 nan 8.290 nan 0.000 0.537 167 G N -1.799 107.065 108.800 0.106 0.000 2.349 167 G HA2 0.498 4.458 3.960 -0.000 0.000 0.294 167 G HA3 0.498 4.458 3.960 -0.000 0.000 0.294 167 G C -2.011 172.989 174.900 0.167 0.000 1.380 167 G CA -0.250 44.912 45.100 0.102 0.000 0.811 167 G HN 0.475 nan 8.290 nan 0.000 0.519 168 Q N -0.665 119.241 119.800 0.176 0.000 2.352 168 Q HA 0.602 4.942 4.340 -0.000 0.000 0.270 168 Q C -1.905 174.036 176.000 -0.098 0.000 1.006 168 Q CA -0.737 55.113 55.803 0.078 0.000 0.880 168 Q CB 2.071 30.906 28.738 0.161 0.000 1.392 168 Q HN 0.604 nan 8.270 nan 0.000 0.401 169 I N 3.230 123.629 120.570 -0.284 0.000 2.433 169 I HA 0.472 4.642 4.170 -0.000 0.000 0.292 169 I C -0.734 175.204 176.117 -0.298 0.000 1.001 169 I CA -1.115 59.852 61.300 -0.555 0.000 1.119 169 I CB 2.076 39.484 38.000 -0.987 0.000 1.289 169 I HN 0.372 nan 8.210 nan 0.000 0.438 170 V N 7.211 127.024 119.914 -0.167 0.000 2.357 170 V HA 0.383 4.503 4.120 -0.000 0.000 0.284 170 V C 0.035 176.144 176.094 0.026 0.000 1.018 170 V CA -0.577 61.716 62.300 -0.013 0.000 0.841 170 V CB 1.560 33.458 31.823 0.125 0.000 0.991 170 V HN 0.474 nan 8.190 nan 0.000 0.437 171 L N 4.554 125.798 121.223 0.035 0.000 2.276 171 L HA 0.630 4.970 4.340 -0.000 0.000 0.286 171 L C 1.291 178.285 176.870 0.206 0.000 1.061 171 L CA 0.349 55.283 54.840 0.157 0.000 0.807 171 L CB 1.030 43.166 42.059 0.129 0.000 1.177 171 L HN 0.944 nan 8.230 nan 0.000 0.429 172 G N 2.121 111.104 108.800 0.306 0.000 2.157 172 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.248 172 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.248 172 G C 0.258 175.261 174.900 0.172 0.000 0.979 172 G CA -0.061 45.179 45.100 0.233 0.000 0.650 172 G HN 1.221 nan 8.290 nan 0.000 0.529 173 G N -1.893 107.009 108.800 0.170 0.000 2.364 173 G HA2 0.693 4.653 3.960 -0.000 0.000 0.286 173 G HA3 0.693 4.653 3.960 -0.000 0.000 0.286 173 G C -0.917 174.105 174.900 0.204 0.000 1.241 173 G CA 0.725 45.920 45.100 0.158 0.000 0.887 173 G HN 1.161 nan 8.290 nan 0.000 0.484 174 S N -0.654 115.206 115.700 0.266 0.000 2.632 174 S HA 0.654 5.123 4.470 -0.000 0.000 0.289 174 S C -1.898 172.912 174.600 0.349 0.000 1.115 174 S CA -0.467 57.990 58.200 0.428 0.000 0.889 174 S CB 2.092 65.632 63.200 0.567 0.000 1.116 174 S HN 0.668 nan 8.310 nan 0.000 0.486 175 D N 1.228 121.845 120.400 0.362 0.000 2.446 175 D HA 0.426 5.066 4.640 -0.000 0.000 0.251 175 D C -2.076 174.126 176.300 -0.164 0.000 1.137 175 D CA -2.206 51.868 54.000 0.124 0.000 0.890 175 D CB 1.492 42.399 40.800 0.178 0.000 1.071 175 D HN 0.003 nan 8.370 nan 0.000 0.528 176 P HA -0.159 nan 4.420 nan 0.000 0.221 176 P C 1.268 178.086 177.300 -0.803 0.000 1.141 176 P CA 0.894 63.441 63.100 -0.922 0.000 0.794 176 P CB 0.351 31.757 31.700 -0.489 0.000 0.764 177 Q N -1.567 117.900 119.800 -0.555 0.000 2.224 177 Q HA -0.149 4.191 4.340 -0.000 0.000 0.203 177 Q C 0.934 176.464 176.000 -0.782 0.000 0.970 177 Q CA 1.421 56.860 55.803 -0.607 0.000 0.865 177 Q CB -0.586 27.787 28.738 -0.608 0.000 0.922 177 Q HN 0.596 nan 8.270 nan 0.000 0.445 178 H N -1.448 117.357 119.070 -0.443 0.000 2.528 178 H HA 0.160 4.715 4.556 -0.000 0.000 0.282 178 H C -0.792 174.415 175.328 -0.201 0.000 1.097 178 H CA -0.388 55.413 56.048 -0.412 0.000 1.121 178 H CB 0.238 29.627 29.762 -0.622 0.000 1.590 178 H HN 0.140 nan 8.280 nan 0.000 0.553 179 Y N -1.498 118.612 120.300 -0.317 0.000 2.609 179 Y HA 0.456 5.006 4.550 -0.000 0.000 0.336 179 Y C -1.411 174.340 175.900 -0.249 0.000 1.129 179 Y CA -1.571 56.367 58.100 -0.269 0.000 1.040 179 Y CB 1.216 39.381 38.460 -0.492 0.000 1.310 179 Y HN 0.045 nan 8.280 nan 0.000 0.460 180 E N 1.279 121.481 120.200 0.002 0.000 2.281 180 E HA 0.715 5.065 4.350 -0.000 0.000 0.262 180 E C 0.250 176.863 176.600 0.022 0.000 0.933 180 E CA -1.014 55.345 56.400 -0.069 0.000 0.809 180 E CB 2.242 31.911 29.700 -0.051 0.000 1.242 180 E HN 1.400 nan 8.360 nan 0.000 0.418 181 G N 1.462 110.250 108.800 -0.020 0.000 2.601 181 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.252 181 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.252 181 G C -0.835 174.077 174.900 0.021 0.000 1.294 181 G CA 0.049 45.151 45.100 0.004 0.000 0.912 181 G HN 0.724 nan 8.290 nan 0.000 0.574 182 N N -1.047 117.655 118.700 0.004 0.000 2.292 182 N HA 0.646 5.385 4.740 -0.000 0.000 0.303 182 N C -0.392 175.076 175.510 -0.069 0.000 1.140 182 N CA -0.742 52.299 53.050 -0.015 0.000 0.788 182 N CB 1.271 39.802 38.487 0.073 0.000 1.361 182 N HN 0.435 nan 8.380 nan 0.000 0.489 183 F N 0.825 120.731 119.950 -0.074 0.000 2.506 183 F HA 0.077 4.604 4.527 -0.000 0.000 0.351 183 F C 1.074 176.756 175.800 -0.198 0.000 1.136 183 F CA 0.326 58.165 58.000 -0.269 0.000 1.298 183 F CB 0.492 39.124 39.000 -0.613 0.000 1.145 183 F HN 0.335 nan 8.300 nan 0.000 0.593 184 H N 3.482 122.509 119.070 -0.072 0.000 2.529 184 H HA 0.330 4.886 4.556 -0.000 0.000 0.348 184 H C -1.635 173.588 175.328 -0.175 0.000 1.079 184 H CA -0.751 55.300 56.048 0.006 0.000 1.198 184 H CB 1.025 30.866 29.762 0.132 0.000 1.521 184 H HN 0.542 nan 8.280 nan 0.000 0.514 185 Y N 3.505 123.457 120.300 -0.579 0.000 2.496 185 Y HA 0.405 4.955 4.550 -0.000 0.000 0.331 185 Y C -0.072 175.561 175.900 -0.446 0.000 1.140 185 Y CA -0.954 56.884 58.100 -0.437 0.000 1.166 185 Y CB 1.351 39.630 38.460 -0.302 0.000 1.249 185 Y HN 0.433 nan 8.280 nan 0.000 0.479 186 I N 1.456 121.988 120.570 -0.063 0.000 2.466 186 I HA 0.268 4.438 4.170 -0.000 0.000 0.289 186 I C -0.752 175.371 176.117 0.010 0.000 1.026 186 I CA -0.900 60.405 61.300 0.009 0.000 1.078 186 I CB 1.503 39.540 38.000 0.063 0.000 1.249 186 I HN 0.554 nan 8.210 nan 0.000 0.429 187 N N 5.298 124.010 118.700 0.019 0.000 2.525 187 N HA 0.460 5.199 4.740 -0.000 0.000 0.271 187 N C -0.677 174.850 175.510 0.027 0.000 1.194 187 N CA -0.683 52.376 53.050 0.015 0.000 0.964 187 N CB 0.764 39.251 38.487 0.001 0.000 1.126 187 N HN 0.397 nan 8.380 nan 0.000 0.452 188 L N 2.289 123.529 121.223 0.028 0.000 2.452 188 L HA 0.050 4.390 4.340 -0.000 0.000 0.267 188 L C 1.530 178.388 176.870 -0.020 0.000 1.188 188 L CA -0.609 54.241 54.840 0.017 0.000 0.821 188 L CB 0.358 42.398 42.059 -0.032 0.000 1.102 188 L HN 0.590 nan 8.230 nan 0.000 0.470 189 I N 0.716 121.273 120.570 -0.021 0.000 2.127 189 I HA -0.168 4.002 4.170 -0.000 0.000 0.241 189 I C 0.957 177.035 176.117 -0.065 0.000 1.075 189 I CA 1.724 63.007 61.300 -0.029 0.000 1.334 189 I CB -0.911 37.077 38.000 -0.020 0.000 1.040 189 I HN 0.752 nan 8.210 nan 0.000 0.405 190 K N -1.058 119.273 120.400 -0.114 0.000 2.551 190 K HA 0.391 4.711 4.320 -0.000 0.000 0.269 190 K C -0.655 175.763 176.600 -0.304 0.000 0.949 190 K CA -0.676 55.513 56.287 -0.164 0.000 0.849 190 K CB 1.254 33.672 32.500 -0.138 0.000 1.411 190 K HN -0.239 nan 8.250 nan 0.000 0.432 191 T N 0.502 114.842 114.554 -0.357 0.000 2.855 191 T HA 0.352 4.701 4.350 -0.000 0.000 0.314 191 T C 1.199 175.382 174.700 -0.861 0.000 1.077 191 T CA 1.322 63.028 62.100 -0.658 0.000 1.095 191 T CB 0.646 69.267 68.868 -0.411 0.000 0.987 191 T HN 1.025 nan 8.240 nan 0.000 0.546 192 G N -0.013 107.746 108.800 -1.735 0.000 2.259 192 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.217 192 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.217 192 G C -0.101 174.332 174.900 -0.779 0.000 1.001 192 G CA -0.063 44.403 45.100 -1.056 0.000 0.627 192 G HN 0.869 nan 8.290 nan 0.000 0.501 193 V N -0.281 119.145 119.914 -0.814 0.000 2.733 193 V HA 0.513 4.633 4.120 -0.000 0.000 0.306 193 V C -0.591 175.450 176.094 -0.089 0.000 1.084 193 V CA -0.780 61.392 62.300 -0.213 0.000 0.905 193 V CB 1.725 33.501 31.823 -0.079 0.000 1.010 193 V HN 0.335 nan 8.190 nan 0.000 0.424 194 W N 3.699 125.178 121.300 0.298 0.000 1.371 194 W HA 0.432 5.092 4.660 -0.000 0.000 0.482 194 W C 0.573 177.183 176.519 0.152 0.000 0.640 194 W CA 0.086 57.604 57.345 0.288 0.000 2.164 194 W CB 0.201 29.858 29.460 0.328 0.000 1.613 194 W HN 0.520 nan 8.180 nan 0.000 0.212 195 Q N 2.517 122.467 119.800 0.250 0.000 2.356 195 Q HA 0.609 4.949 4.340 -0.000 0.000 0.270 195 Q C -0.386 175.677 176.000 0.106 0.000 1.058 195 Q CA -0.797 55.100 55.803 0.156 0.000 0.802 195 Q CB 1.983 30.779 28.738 0.097 0.000 1.303 195 Q HN 0.427 nan 8.270 nan 0.000 0.444 196 I N -0.933 119.690 120.570 0.089 0.000 3.002 196 I HA 0.583 4.753 4.170 -0.000 0.000 0.310 196 I C -0.896 175.251 176.117 0.049 0.000 1.087 196 I CA -1.263 60.075 61.300 0.062 0.000 1.017 196 I CB 2.058 40.094 38.000 0.061 0.000 1.226 196 I HN 0.483 nan 8.210 nan 0.000 0.443 197 Q N 2.926 122.753 119.800 0.043 0.000 2.288 197 Q HA 0.459 4.799 4.340 -0.000 0.000 0.254 197 Q C -1.205 174.813 176.000 0.031 0.000 0.932 197 Q CA 0.120 55.946 55.803 0.038 0.000 0.902 197 Q CB 1.235 29.995 28.738 0.036 0.000 1.203 197 Q HN 0.700 nan 8.270 nan 0.000 0.415 198 M N 3.847 123.452 119.600 0.009 0.000 2.294 198 M HA 0.276 4.756 4.480 -0.000 0.000 0.335 198 M C -0.176 176.100 176.300 -0.040 0.000 1.079 198 M CA -0.462 54.820 55.300 -0.029 0.000 0.982 198 M CB 1.509 34.037 32.600 -0.121 0.000 1.651 198 M HN 0.690 nan 8.290 nan 0.000 0.437 199 K N 1.720 122.106 120.400 -0.024 0.000 2.675 199 K HA 0.513 4.833 4.320 -0.000 0.000 0.213 199 K C 0.081 176.560 176.600 -0.202 0.000 1.074 199 K CA -0.253 56.010 56.287 -0.041 0.000 1.172 199 K CB 0.132 32.660 32.500 0.047 0.000 0.927 199 K HN 0.834 nan 8.250 nan 0.000 0.471 200 G N 0.071 108.658 108.800 -0.355 0.000 2.402 200 G HA2 0.008 3.967 3.960 -0.000 0.000 0.666 200 G HA3 0.008 3.967 3.960 -0.000 0.000 0.666 200 G C -1.590 172.795 174.900 -0.860 0.000 1.402 200 G CA -0.999 43.718 45.100 -0.638 0.000 0.920 200 G HN 0.016 nan 8.290 nan 0.000 0.651 201 V N 1.384 120.912 119.914 -0.644 0.000 2.409 201 V HA 0.633 4.753 4.120 -0.000 0.000 0.290 201 V C 0.347 176.225 176.094 -0.361 0.000 1.017 201 V CA -0.632 61.314 62.300 -0.591 0.000 0.841 201 V CB 1.572 32.965 31.823 -0.717 0.000 1.003 201 V HN 0.937 nan 8.190 nan 0.000 0.426 202 S N 3.643 119.235 115.700 -0.181 0.000 2.480 202 S HA 0.478 4.948 4.470 -0.000 0.000 0.286 202 S C 0.082 174.609 174.600 -0.122 0.000 1.180 202 S CA -0.490 57.678 58.200 -0.053 0.000 1.075 202 S CB 1.726 65.006 63.200 0.132 0.000 0.996 202 S HN 0.454 nan 8.310 nan 0.000 0.487 203 V N 3.808 123.669 119.914 -0.088 0.000 2.219 203 V HA 0.559 4.678 4.120 -0.000 0.000 0.267 203 V C 1.096 177.172 176.094 -0.029 0.000 1.266 203 V CA 0.566 62.820 62.300 -0.076 0.000 1.270 203 V CB -0.852 30.928 31.823 -0.072 0.000 1.356 203 V HN 1.249 nan 8.190 nan 0.000 0.490 204 G N 3.373 112.163 108.800 -0.017 0.000 3.298 204 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.260 204 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.260 204 G C 1.117 176.012 174.900 -0.007 0.000 1.681 204 G CA 0.871 45.970 45.100 -0.001 0.000 1.094 204 G HN 0.899 nan 8.290 nan 0.000 0.575 205 S N -0.240 115.457 115.700 -0.006 0.000 2.438 205 S HA 0.404 4.873 4.470 -0.000 0.000 0.220 205 S C 1.336 175.935 174.600 -0.001 0.000 1.045 205 S CA 1.375 59.572 58.200 -0.005 0.000 0.940 205 S CB -0.266 62.931 63.200 -0.005 0.000 0.863 205 S HN 1.417 nan 8.310 nan 0.000 0.539 206 S N 2.896 118.592 115.700 -0.006 0.000 2.571 206 S HA 0.170 4.640 4.470 -0.000 0.000 0.297 206 S C -0.190 174.401 174.600 -0.015 0.000 1.234 206 S CA -0.004 58.191 58.200 -0.009 0.000 1.120 206 S CB 0.012 63.205 63.200 -0.012 0.000 0.923 206 S HN 0.507 nan 8.310 nan 0.000 0.504 207 T N 5.718 120.267 114.554 -0.008 0.000 4.104 207 T HA 0.081 4.431 4.350 -0.000 0.000 0.285 207 T C 1.483 176.151 174.700 -0.054 0.000 1.346 207 T CA -0.397 61.684 62.100 -0.031 0.000 1.158 207 T CB -0.430 68.435 68.868 -0.005 0.000 1.290 207 T HN 0.530 nan 8.240 nan 0.000 0.975 208 L N -0.359 120.834 121.223 -0.049 0.000 2.610 208 L HA 0.397 4.737 4.340 -0.000 0.000 0.232 208 L C 0.180 177.033 176.870 -0.030 0.000 1.149 208 L CA 0.825 55.645 54.840 -0.034 0.000 0.872 208 L CB -1.036 41.009 42.059 -0.024 0.000 0.992 208 L HN 0.362 nan 8.230 nan 0.000 0.447 209 L N -0.217 120.971 121.223 -0.057 0.000 2.370 209 L HA 0.353 4.693 4.340 -0.000 0.000 0.266 209 L C 0.580 177.407 176.870 -0.072 0.000 1.002 209 L CA -0.733 54.099 54.840 -0.013 0.000 0.818 209 L CB 2.344 44.441 42.059 0.063 0.000 1.325 209 L HN 0.094 nan 8.230 nan 0.000 0.418 210 c N 1.884 120.495 118.600 0.018 0.000 4.454 210 c HA -0.146 4.424 4.570 -0.000 0.000 0.301 210 c C 0.590 174.633 174.090 -0.078 0.000 1.366 210 c CA -0.167 56.153 56.329 -0.015 0.000 2.016 210 c CB -2.218 40.217 42.510 -0.124 0.000 1.253 210 c HN 0.890 nan 8.230 nan 0.000 0.770 211 E N 1.072 121.243 120.200 -0.049 0.000 2.354 211 E HA 0.448 4.798 4.350 -0.000 0.000 0.269 211 E C 0.736 177.321 176.600 -0.024 0.000 1.036 211 E CA 0.614 56.984 56.400 -0.051 0.000 0.876 211 E CB 0.272 29.954 29.700 -0.031 0.000 1.009 211 E HN 0.443 nan 8.360 nan 0.000 0.416 212 D N 1.192 121.578 120.400 -0.023 0.000 3.068 212 D HA -0.129 4.511 4.640 -0.000 0.000 0.218 212 D C 0.312 176.612 176.300 -0.000 0.000 1.145 212 D CA 1.545 55.542 54.000 -0.006 0.000 0.896 212 D CB -1.552 39.249 40.800 0.002 0.000 1.105 212 D HN 0.879 nan 8.370 nan 0.000 0.423 213 G N -1.073 107.719 108.800 -0.013 0.000 2.733 213 G HA2 0.213 4.173 3.960 -0.000 0.000 0.686 213 G HA3 0.213 4.173 3.960 -0.000 0.000 0.686 213 G C 0.245 175.162 174.900 0.030 0.000 1.373 213 G CA -0.016 45.084 45.100 -0.001 0.000 0.838 213 G HN 1.498 nan 8.290 nan 0.000 0.588 214 c N -0.621 118.006 118.600 0.045 0.000 3.259 214 c HA 0.806 5.376 4.570 -0.000 0.000 0.344 214 c C -0.211 173.947 174.090 0.114 0.000 1.401 214 c CA -1.273 55.128 56.329 0.119 0.000 1.219 214 c CB 0.697 43.342 42.510 0.226 0.000 1.521 214 c HN 1.217 nan 8.230 nan 0.000 0.455 215 L N 1.482 122.812 121.223 0.178 0.000 2.352 215 L HA 0.805 5.145 4.340 -0.000 0.000 0.269 215 L C 0.374 177.359 176.870 0.191 0.000 1.034 215 L CA -0.385 54.541 54.840 0.143 0.000 0.806 215 L CB 1.532 43.661 42.059 0.117 0.000 1.244 215 L HN 1.107 nan 8.230 nan 0.000 0.447 216 A N 2.803 125.695 122.820 0.119 0.000 2.446 216 A HA 0.493 4.813 4.320 -0.000 0.000 0.282 216 A C -1.114 176.523 177.584 0.089 0.000 1.102 216 A CA -0.377 51.719 52.037 0.099 0.000 0.737 216 A CB 1.054 20.039 19.000 -0.025 0.000 1.212 216 A HN 0.641 nan 8.150 nan 0.000 0.434 217 L N 3.901 125.192 121.223 0.114 0.000 2.265 217 L HA 0.435 4.774 4.340 -0.000 0.000 0.288 217 L C -0.716 176.220 176.870 0.110 0.000 1.058 217 L CA -0.530 54.391 54.840 0.136 0.000 0.809 217 L CB 1.333 43.475 42.059 0.139 0.000 1.179 217 L HN 0.461 nan 8.230 nan 0.000 0.429 218 V N 4.362 124.372 119.914 0.159 0.000 2.322 218 V HA 0.121 4.241 4.120 -0.000 0.000 0.258 218 V C -0.111 176.082 176.094 0.165 0.000 1.074 218 V CA -0.351 62.035 62.300 0.144 0.000 0.909 218 V CB 0.753 32.684 31.823 0.180 0.000 1.090 218 V HN 0.590 nan 8.190 nan 0.000 0.486 219 D N 3.575 124.029 120.400 0.090 0.000 2.473 219 D HA 0.167 4.807 4.640 -0.000 0.000 0.226 219 D C 1.492 177.782 176.300 -0.017 0.000 1.089 219 D CA -0.113 53.913 54.000 0.044 0.000 0.883 219 D CB 1.759 42.608 40.800 0.082 0.000 1.029 219 D HN 0.577 nan 8.370 nan 0.000 0.517 220 T N -0.047 114.398 114.554 -0.183 0.000 2.977 220 T HA -0.041 4.309 4.350 -0.000 0.000 0.271 220 T C 1.665 176.367 174.700 0.003 0.000 1.105 220 T CA 0.781 62.720 62.100 -0.268 0.000 1.116 220 T CB -0.017 68.255 68.868 -0.994 0.000 0.878 220 T HN 0.313 nan 8.240 nan 0.000 0.509 221 G N 0.515 109.314 108.800 -0.002 0.000 3.042 221 G HA2 0.528 4.488 3.960 -0.000 0.000 0.212 221 G HA3 0.528 4.488 3.960 -0.000 0.000 0.212 221 G C 0.399 175.333 174.900 0.057 0.000 1.166 221 G CA 0.012 45.138 45.100 0.043 0.000 0.767 221 G HN 0.827 nan 8.290 nan 0.000 0.546 222 A N -0.068 122.791 122.820 0.065 0.000 2.301 222 A HA 0.655 4.975 4.320 -0.000 0.000 0.312 222 A C 1.304 178.888 177.584 0.000 0.000 1.182 222 A CA -0.158 51.911 52.037 0.054 0.000 0.826 222 A CB 1.213 20.266 19.000 0.088 0.000 1.134 222 A HN 0.081 nan 8.150 nan 0.000 0.501 223 S N 0.541 116.140 115.700 -0.170 0.000 2.406 223 S HA 0.049 4.519 4.470 -0.000 0.000 0.228 223 S C 0.136 174.448 174.600 -0.479 0.000 1.020 223 S CA 1.342 59.266 58.200 -0.459 0.000 0.965 223 S CB -0.352 62.243 63.200 -1.008 0.000 0.798 223 S HN 0.720 nan 8.310 nan 0.000 0.488 224 Y N -0.809 119.561 120.300 0.117 0.000 2.833 224 Y HA 0.602 5.152 4.550 -0.000 0.000 0.319 224 Y C -0.105 175.877 175.900 0.138 0.000 1.254 224 Y CA -1.423 56.753 58.100 0.128 0.000 1.138 224 Y CB 0.565 39.074 38.460 0.082 0.000 1.352 224 Y HN -0.142 nan 8.280 nan 0.000 0.546 225 I N 1.844 122.632 120.570 0.363 0.000 2.331 225 I HA 0.361 4.530 4.170 -0.000 0.000 0.292 225 I C -0.511 175.785 176.117 0.299 0.000 0.998 225 I CA -0.194 61.267 61.300 0.269 0.000 1.267 225 I CB 1.094 39.253 38.000 0.264 0.000 1.386 225 I HN 0.676 nan 8.210 nan 0.000 0.476 226 S N 4.378 120.231 115.700 0.254 0.000 2.568 226 S HA 0.931 5.401 4.470 -0.000 0.000 0.293 226 S C -0.462 174.111 174.600 -0.045 0.000 1.089 226 S CA -0.713 57.572 58.200 0.142 0.000 0.945 226 S CB 2.313 65.591 63.200 0.130 0.000 1.077 226 S HN 0.764 nan 8.310 nan 0.000 0.485 227 G N 0.552 109.133 108.800 -0.366 0.000 2.725 227 G HA2 0.626 4.586 3.960 -0.000 0.000 0.288 227 G HA3 0.626 4.586 3.960 -0.000 0.000 0.288 227 G C -0.443 174.113 174.900 -0.574 0.000 1.399 227 G CA -0.558 43.930 45.100 -1.019 0.000 0.859 227 G HN 1.278 nan 8.290 nan 0.000 0.479 228 S N -0.756 114.595 115.700 -0.581 0.000 2.576 228 S HA 0.162 4.632 4.470 -0.000 0.000 0.272 228 S C 1.495 175.957 174.600 -0.229 0.000 1.352 228 S CA 0.656 58.678 58.200 -0.297 0.000 1.021 228 S CB 0.930 63.990 63.200 -0.233 0.000 0.887 228 S HN 0.586 nan 8.310 nan 0.000 0.542 229 T N 2.480 116.955 114.554 -0.132 0.000 2.737 229 T HA -0.146 4.204 4.350 -0.000 0.000 0.269 229 T C 2.072 176.718 174.700 -0.090 0.000 1.040 229 T CA 1.945 63.991 62.100 -0.090 0.000 1.142 229 T CB -0.743 68.092 68.868 -0.055 0.000 0.861 229 T HN 0.720 nan 8.240 nan 0.000 0.456 230 S N 1.766 117.409 115.700 -0.095 0.000 2.354 230 S HA -0.128 4.342 4.470 -0.000 0.000 0.219 230 S C 2.508 177.056 174.600 -0.087 0.000 1.035 230 S CA 1.363 59.519 58.200 -0.073 0.000 1.037 230 S CB -0.701 62.464 63.200 -0.060 0.000 0.956 230 S HN 0.464 nan 8.310 nan 0.000 0.428 231 S N 1.736 117.353 115.700 -0.137 0.000 2.365 231 S HA -0.077 4.393 4.470 -0.000 0.000 0.225 231 S C 1.852 176.376 174.600 -0.127 0.000 1.039 231 S CA 1.217 59.342 58.200 -0.124 0.000 1.033 231 S CB -0.545 62.471 63.200 -0.307 0.000 0.887 231 S HN 0.307 nan 8.310 nan 0.000 0.447 232 I N 1.840 122.284 120.570 -0.210 0.000 2.361 232 I HA -0.128 4.042 4.170 -0.000 0.000 0.251 232 I C 2.356 178.344 176.117 -0.215 0.000 1.133 232 I CA 1.176 62.351 61.300 -0.209 0.000 1.413 232 I CB -1.437 36.440 38.000 -0.204 0.000 1.073 232 I HN 0.399 nan 8.210 nan 0.000 0.424 233 E N 0.920 121.052 120.200 -0.114 0.000 2.051 233 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 233 E C 2.168 178.722 176.600 -0.076 0.000 0.991 233 E CA 1.219 57.584 56.400 -0.057 0.000 0.799 233 E CB 0.010 29.704 29.700 -0.009 0.000 0.748 233 E HN 0.503 nan 8.360 nan 0.000 0.449 234 K N 0.389 120.753 120.400 -0.060 0.000 2.097 234 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 234 K C 2.243 178.806 176.600 -0.061 0.000 1.050 234 K CA 0.610 56.871 56.287 -0.042 0.000 0.938 234 K CB -0.166 32.324 32.500 -0.017 0.000 0.718 234 K HN 0.032 nan 8.250 nan 0.000 0.442 235 L N 1.197 122.374 121.223 -0.076 0.000 1.994 235 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 235 L C 2.130 178.903 176.870 -0.162 0.000 1.071 235 L CA 1.788 56.572 54.840 -0.093 0.000 0.745 235 L CB -0.391 41.631 42.059 -0.061 0.000 0.892 235 L HN 0.133 nan 8.230 nan 0.000 0.431 236 M N -0.555 118.881 119.600 -0.274 0.000 2.149 236 M HA -0.223 4.257 4.480 -0.000 0.000 0.261 236 M C 2.256 178.469 176.300 -0.146 0.000 1.064 236 M CA 1.682 56.779 55.300 -0.337 0.000 1.102 236 M CB -1.351 30.784 32.600 -0.776 0.000 1.369 236 M HN 0.489 nan 8.290 nan 0.000 0.408 237 E N 0.150 120.293 120.200 -0.095 0.000 2.058 237 E HA -0.168 4.181 4.350 -0.000 0.000 0.194 237 E C 1.917 178.498 176.600 -0.031 0.000 0.997 237 E CA 1.481 57.860 56.400 -0.035 0.000 0.801 237 E CB 0.076 29.762 29.700 -0.022 0.000 0.746 237 E HN 0.456 nan 8.360 nan 0.000 0.450 238 A N 0.349 123.143 122.820 -0.043 0.000 2.015 238 A HA -0.110 4.209 4.320 -0.000 0.000 0.219 238 A C 1.858 179.429 177.584 -0.022 0.000 1.163 238 A CA 0.817 52.836 52.037 -0.030 0.000 0.646 238 A CB -0.142 18.836 19.000 -0.037 0.000 0.806 238 A HN 0.254 nan 8.150 nan 0.000 0.448 239 L N -1.291 119.911 121.223 -0.034 0.000 2.558 239 L HA 0.253 4.593 4.340 -0.000 0.000 0.225 239 L C 1.735 178.614 176.870 0.014 0.000 1.128 239 L CA 0.954 55.792 54.840 -0.003 0.000 0.868 239 L CB -0.720 41.327 42.059 -0.020 0.000 1.006 239 L HN 0.605 nan 8.230 nan 0.000 0.454 240 G N -0.631 108.172 108.800 0.004 0.000 2.153 240 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.252 240 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.252 240 G C 0.542 175.462 174.900 0.034 0.000 0.994 240 G CA 0.296 45.408 45.100 0.019 0.000 0.698 240 G HN 0.670 nan 8.290 nan 0.000 0.521 241 A N -0.402 122.437 122.820 0.031 0.000 2.340 241 A HA 0.737 5.057 4.320 -0.000 0.000 0.268 241 A C 0.407 178.082 177.584 0.152 0.000 1.100 241 A CA -0.048 52.037 52.037 0.079 0.000 0.803 241 A CB 0.784 19.813 19.000 0.048 0.000 1.043 241 A HN 0.197 nan 8.150 nan 0.000 0.488 242 K N 1.144 121.640 120.400 0.160 0.000 2.318 242 K HA 0.334 4.654 4.320 -0.000 0.000 0.249 242 K C -0.665 175.957 176.600 0.037 0.000 0.942 242 K CA -0.709 55.647 56.287 0.114 0.000 0.808 242 K CB 2.179 34.704 32.500 0.041 0.000 1.189 242 K HN 0.767 nan 8.250 nan 0.000 0.428 243 K N 2.481 122.785 120.400 -0.161 0.000 2.276 243 K HA 0.129 4.449 4.320 -0.000 0.000 0.283 243 K C 0.548 177.014 176.600 -0.225 0.000 1.044 243 K CA -0.078 55.943 56.287 -0.443 0.000 0.944 243 K CB 1.076 33.157 32.500 -0.699 0.000 1.012 243 K HN 0.543 nan 8.250 nan 0.000 0.472 244 R N 3.477 123.865 120.500 -0.187 0.000 1.654 244 R HA 0.141 4.481 4.340 -0.000 0.000 0.124 244 R C 1.789 178.043 176.300 -0.076 0.000 1.833 244 R CA 0.209 56.255 56.100 -0.090 0.000 1.809 244 R CB -0.528 29.745 30.300 -0.044 0.000 1.113 244 R HN 0.743 nan 8.270 nan 0.000 0.531 245 L N -0.616 120.590 121.223 -0.028 0.000 1.947 245 L HA -0.006 4.334 4.340 -0.000 0.000 0.211 245 L C 1.611 178.509 176.870 0.048 0.000 1.098 245 L CA 1.725 56.578 54.840 0.022 0.000 0.767 245 L CB -0.270 41.824 42.059 0.059 0.000 0.891 245 L HN 0.498 nan 8.230 nan 0.000 0.436 246 F N -0.851 119.043 119.950 -0.093 0.000 2.767 246 F HA 0.349 4.876 4.527 -0.000 0.000 0.323 246 F C 0.010 175.705 175.800 -0.176 0.000 1.091 246 F CA -0.793 57.141 58.000 -0.111 0.000 1.192 246 F CB 0.492 39.464 39.000 -0.047 0.000 1.056 246 F HN 0.093 nan 8.300 nan 0.000 0.571 247 D N -0.346 119.961 120.400 -0.156 0.000 2.350 247 D HA 0.185 4.825 4.640 -0.000 0.000 0.238 247 D C -1.185 174.931 176.300 -0.307 0.000 0.989 247 D CA -0.253 53.586 54.000 -0.269 0.000 0.921 247 D CB 1.551 42.321 40.800 -0.050 0.000 1.297 247 D HN -0.073 nan 8.370 nan 0.000 0.490 248 Y N 0.009 120.169 120.300 -0.232 0.000 2.304 248 Y HA 0.348 4.898 4.550 -0.000 0.000 0.327 248 Y C 0.735 176.592 175.900 -0.071 0.000 1.209 248 Y CA -0.206 57.805 58.100 -0.147 0.000 1.299 248 Y CB 1.189 39.551 38.460 -0.164 0.000 1.249 248 Y HN 0.038 nan 8.280 nan 0.000 0.519 249 V N 0.539 120.530 119.914 0.128 0.000 3.147 249 V HA 0.858 4.978 4.120 -0.000 0.000 0.306 249 V C -1.549 174.595 176.094 0.083 0.000 1.209 249 V CA -0.908 61.445 62.300 0.088 0.000 1.023 249 V CB 1.439 33.292 31.823 0.050 0.000 1.059 249 V HN 0.570 nan 8.190 nan 0.000 0.435 250 V N 0.854 120.807 119.914 0.064 0.000 3.130 250 V HA 0.587 4.707 4.120 -0.000 0.000 0.310 250 V C -0.297 175.817 176.094 0.034 0.000 1.158 250 V CA -0.981 61.350 62.300 0.052 0.000 1.029 250 V CB 2.459 34.317 31.823 0.058 0.000 1.057 250 V HN 1.053 nan 8.190 nan 0.000 0.436 251 K N 2.435 122.853 120.400 0.029 0.000 2.416 251 K HA 0.134 4.454 4.320 -0.000 0.000 0.283 251 K C 1.005 177.612 176.600 0.011 0.000 1.037 251 K CA 0.023 56.323 56.287 0.021 0.000 0.995 251 K CB 0.386 32.901 32.500 0.024 0.000 0.938 251 K HN 0.826 nan 8.250 nan 0.000 0.475 252 c N 2.548 121.145 118.600 -0.006 0.000 2.391 252 c HA -0.181 4.389 4.570 -0.000 0.000 0.276 252 c C 2.394 176.477 174.090 -0.012 0.000 1.217 252 c CA 1.320 57.619 56.329 -0.050 0.000 1.766 252 c CB -1.059 41.404 42.510 -0.079 0.000 2.046 252 c HN 0.959 nan 8.230 nan 0.000 0.475 253 N N 1.228 119.953 118.700 0.041 0.000 2.289 253 N HA -0.160 4.580 4.740 -0.000 0.000 0.184 253 N C 1.224 176.778 175.510 0.074 0.000 1.016 253 N CA 1.412 54.515 53.050 0.088 0.000 0.872 253 N CB -0.613 37.917 38.487 0.073 0.000 0.973 253 N HN 0.658 nan 8.380 nan 0.000 0.433 254 E N 0.069 120.296 120.200 0.045 0.000 2.318 254 E HA 0.060 4.410 4.350 -0.000 0.000 0.193 254 E C 1.971 178.591 176.600 0.034 0.000 0.998 254 E CA 0.332 56.756 56.400 0.040 0.000 0.859 254 E CB -0.157 29.564 29.700 0.034 0.000 0.812 254 E HN 0.521 nan 8.360 nan 0.000 0.492 255 G N 2.841 111.653 108.800 0.018 0.000 2.574 255 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.220 255 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.220 255 G C -0.859 174.030 174.900 -0.018 0.000 1.173 255 G CA 0.798 45.892 45.100 -0.010 0.000 0.772 255 G HN 0.261 nan 8.290 nan 0.000 0.585 256 P HA 0.037 nan 4.420 nan 0.000 0.239 256 P C 1.649 178.955 177.300 0.011 0.000 1.184 256 P CA 1.694 64.811 63.100 0.028 0.000 0.760 256 P CB -0.025 31.735 31.700 0.101 0.000 0.884 257 T N -5.015 109.550 114.554 0.019 0.000 3.040 257 T HA 0.178 4.528 4.350 -0.000 0.000 0.250 257 T C 0.661 175.378 174.700 0.027 0.000 1.058 257 T CA -0.114 61.998 62.100 0.021 0.000 0.988 257 T CB -0.505 68.379 68.868 0.026 0.000 0.993 257 T HN -0.077 nan 8.240 nan 0.000 0.519 258 L N 3.162 124.405 121.223 0.032 0.000 2.461 258 L HA 0.332 4.672 4.340 -0.000 0.000 0.272 258 L C -1.648 175.277 176.870 0.091 0.000 1.197 258 L CA -1.917 52.970 54.840 0.079 0.000 0.836 258 L CB 0.030 42.175 42.059 0.144 0.000 1.105 258 L HN 0.134 nan 8.230 nan 0.000 0.477 259 P HA 0.070 nan 4.420 nan 0.000 0.272 259 P C -1.041 176.358 177.300 0.164 0.000 1.240 259 P CA -0.507 62.650 63.100 0.095 0.000 0.791 259 P CB 0.677 32.413 31.700 0.060 0.000 0.978 260 D N 0.454 120.924 120.400 0.117 0.000 2.357 260 D HA 0.299 4.939 4.640 -0.000 0.000 0.242 260 D C 0.290 176.662 176.300 0.119 0.000 1.153 260 D CA 0.345 54.439 54.000 0.155 0.000 0.918 260 D CB 0.410 41.261 40.800 0.086 0.000 1.181 260 D HN 0.255 nan 8.370 nan 0.000 0.435 261 I N 0.779 121.426 120.570 0.129 0.000 2.436 261 I HA 0.179 4.348 4.170 -0.000 0.000 0.289 261 I C -0.272 175.779 176.117 -0.111 0.000 1.010 261 I CA -0.466 60.785 61.300 -0.081 0.000 1.098 261 I CB 1.645 39.514 38.000 -0.218 0.000 1.266 261 I HN 0.018 nan 8.210 nan 0.000 0.434 262 S N 5.598 121.163 115.700 -0.225 0.000 2.473 262 S HA 0.622 5.091 4.470 -0.000 0.000 0.307 262 S C -0.797 173.671 174.600 -0.220 0.000 1.094 262 S CA -0.457 57.680 58.200 -0.105 0.000 1.070 262 S CB 0.973 64.148 63.200 -0.040 0.000 1.019 262 S HN 0.252 nan 8.310 nan 0.000 0.480 263 F N 2.431 122.500 119.950 0.199 0.000 2.388 263 F HA 0.325 4.852 4.527 -0.000 0.000 0.358 263 F C 0.871 176.833 175.800 0.270 0.000 1.122 263 F CA -0.693 57.385 58.000 0.130 0.000 1.056 263 F CB 0.687 39.682 39.000 -0.008 0.000 1.155 263 F HN 0.577 nan 8.300 nan 0.000 0.461 264 H N 5.318 124.426 119.070 0.062 0.000 2.846 264 H HA 0.460 5.016 4.556 -0.000 0.000 0.278 264 H C -0.684 174.705 175.328 0.101 0.000 1.117 264 H CA -0.601 55.486 56.048 0.065 0.000 1.406 264 H CB 0.555 30.312 29.762 -0.007 0.000 1.445 264 H HN 0.442 nan 8.280 nan 0.000 0.469 265 L N 1.551 122.963 121.223 0.314 0.000 2.385 265 L HA 0.369 4.709 4.340 -0.000 0.000 0.273 265 L C 0.915 177.979 176.870 0.323 0.000 0.990 265 L CA -0.889 54.106 54.840 0.259 0.000 0.821 265 L CB 2.017 44.187 42.059 0.185 0.000 1.279 265 L HN 0.913 nan 8.230 nan 0.000 0.412 266 G N 1.710 110.666 108.800 0.261 0.000 2.356 266 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.296 266 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.296 266 G C 0.986 176.040 174.900 0.256 0.000 1.022 266 G CA 0.838 46.129 45.100 0.320 0.000 0.961 266 G HN 1.484 nan 8.290 nan 0.000 0.510 267 G N -1.696 107.190 108.800 0.144 0.000 2.168 267 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.263 267 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.263 267 G C 0.378 175.251 174.900 -0.044 0.000 0.977 267 G CA 1.385 46.520 45.100 0.059 0.000 0.659 267 G HN 0.979 nan 8.290 nan 0.000 0.533 268 K N -0.126 120.234 120.400 -0.066 0.000 2.340 268 K HA 0.523 4.842 4.320 -0.000 0.000 0.244 268 K C -0.620 175.860 176.600 -0.200 0.000 0.973 268 K CA -0.749 55.391 56.287 -0.245 0.000 0.828 268 K CB 1.687 33.882 32.500 -0.508 0.000 1.226 268 K HN 0.202 nan 8.250 nan 0.000 0.437 269 E N 1.755 121.746 120.200 -0.347 0.000 2.129 269 E HA 0.183 4.533 4.350 -0.000 0.000 0.268 269 E C -1.369 175.037 176.600 -0.324 0.000 0.900 269 E CA -0.499 55.742 56.400 -0.265 0.000 0.755 269 E CB 0.944 30.438 29.700 -0.343 0.000 1.117 269 E HN 0.331 nan 8.360 nan 0.000 0.410 270 Y N 1.633 121.932 120.300 -0.002 0.000 2.425 270 Y HA 0.158 4.708 4.550 -0.000 0.000 0.347 270 Y C 0.478 176.572 175.900 0.323 0.000 0.976 270 Y CA -0.253 57.828 58.100 -0.032 0.000 1.190 270 Y CB 1.151 39.441 38.460 -0.284 0.000 1.136 270 Y HN 0.244 nan 8.280 nan 0.000 0.517 271 T N 5.585 120.378 114.554 0.398 0.000 2.795 271 T HA 0.530 4.880 4.350 -0.000 0.000 0.282 271 T C -0.311 174.576 174.700 0.312 0.000 0.980 271 T CA -0.670 61.619 62.100 0.314 0.000 1.012 271 T CB 0.479 69.431 68.868 0.140 0.000 0.936 271 T HN 0.336 nan 8.240 nan 0.000 0.457 272 L N 3.755 125.167 121.223 0.316 0.000 2.341 272 L HA 0.511 4.851 4.340 -0.000 0.000 0.278 272 L C 1.071 178.090 176.870 0.247 0.000 1.005 272 L CA -0.955 54.044 54.840 0.264 0.000 0.818 272 L CB 1.903 44.213 42.059 0.417 0.000 1.259 272 L HN 0.749 nan 8.230 nan 0.000 0.418 273 T N -1.960 112.656 114.554 0.103 0.000 2.881 273 T HA 0.153 4.503 4.350 -0.000 0.000 0.278 273 T C 1.288 175.856 174.700 -0.220 0.000 0.982 273 T CA -0.088 62.022 62.100 0.016 0.000 0.989 273 T CB 1.489 70.337 68.868 -0.034 0.000 1.058 273 T HN 0.672 nan 8.240 nan 0.000 0.529 274 S N 0.493 115.944 115.700 -0.415 0.000 2.419 274 S HA -0.097 4.373 4.470 -0.000 0.000 0.235 274 S C 2.301 176.514 174.600 -0.646 0.000 1.019 274 S CA 0.684 58.295 58.200 -0.982 0.000 0.982 274 S CB -1.161 61.761 63.200 -0.463 0.000 0.789 274 S HN 1.038 nan 8.310 nan 0.000 0.490 275 A N 1.843 124.486 122.820 -0.294 0.000 2.067 275 A HA -0.044 4.275 4.320 -0.000 0.000 0.219 275 A C 1.844 179.347 177.584 -0.135 0.000 1.158 275 A CA 1.383 53.334 52.037 -0.144 0.000 0.661 275 A CB -0.460 18.509 19.000 -0.051 0.000 0.801 275 A HN 0.497 nan 8.150 nan 0.000 0.452 276 D N -1.609 118.696 120.400 -0.158 0.000 2.249 276 D HA -0.024 4.616 4.640 -0.000 0.000 0.205 276 D C 1.233 177.533 176.300 -0.000 0.000 0.962 276 D CA 1.378 55.346 54.000 -0.053 0.000 0.860 276 D CB -0.093 40.708 40.800 0.002 0.000 0.955 276 D HN 0.813 nan 8.370 nan 0.000 0.505 277 Y N -1.262 119.015 120.300 -0.037 0.000 2.500 277 Y HA 0.433 4.983 4.550 -0.000 0.000 0.246 277 Y C 0.133 175.914 175.900 -0.197 0.000 1.146 277 Y CA -0.607 57.442 58.100 -0.085 0.000 1.230 277 Y CB 0.007 38.478 38.460 0.019 0.000 1.214 277 Y HN -0.367 nan 8.280 nan 0.000 0.526 278 V N 2.242 122.016 119.914 -0.233 0.000 2.427 278 V HA 0.225 4.345 4.120 -0.000 0.000 0.286 278 V C -0.653 175.357 176.094 -0.140 0.000 1.034 278 V CA -0.723 61.483 62.300 -0.155 0.000 0.893 278 V CB 1.198 32.925 31.823 -0.160 0.000 0.982 278 V HN 0.195 nan 8.190 nan 0.000 0.452 279 F N 3.673 123.647 119.950 0.040 0.000 2.462 279 F HA 0.259 4.785 4.527 -0.000 0.000 0.354 279 F C 1.132 176.888 175.800 -0.074 0.000 1.192 279 F CA -0.440 57.570 58.000 0.016 0.000 1.173 279 F CB 0.661 39.698 39.000 0.062 0.000 1.402 279 F HN 0.463 nan 8.300 nan 0.000 0.595 280 Q N 3.721 123.531 119.800 0.017 0.000 3.026 280 Q HA -0.001 4.339 4.340 -0.000 0.000 0.258 280 Q C 1.123 177.007 176.000 -0.193 0.000 1.388 280 Q CA 0.076 55.709 55.803 -0.284 0.000 1.000 280 Q CB 0.137 28.461 28.738 -0.690 0.000 1.634 280 Q HN 0.665 nan 8.270 nan 0.000 0.571 281 E N 0.426 120.582 120.200 -0.073 0.000 2.171 281 E HA -0.126 4.224 4.350 -0.000 0.000 0.197 281 E C 0.783 177.360 176.600 -0.037 0.000 0.997 281 E CA 0.986 57.365 56.400 -0.034 0.000 0.810 281 E CB 0.363 30.050 29.700 -0.021 0.000 0.738 281 E HN 0.545 nan 8.360 nan 0.000 0.467 282 S N -2.095 113.534 115.700 -0.119 0.000 2.790 282 S HA 0.451 4.920 4.470 -0.000 0.000 0.292 282 S C -0.365 174.088 174.600 -0.245 0.000 1.197 282 S CA -0.801 57.376 58.200 -0.038 0.000 0.851 282 S CB 0.541 63.752 63.200 0.017 0.000 1.217 282 S HN 0.059 nan 8.310 nan 0.000 0.526 283 Y N -0.007 120.306 120.300 0.023 0.000 2.728 283 Y HA 0.479 5.028 4.550 -0.000 0.000 0.256 283 Y C 1.104 177.014 175.900 0.017 0.000 1.112 283 Y CA -0.292 57.819 58.100 0.019 0.000 1.240 283 Y CB 0.846 39.314 38.460 0.013 0.000 1.337 283 Y HN 0.694 nan 8.280 nan 0.000 0.559 284 S N 0.603 116.377 115.700 0.123 0.000 2.572 284 S HA 0.030 4.500 4.470 -0.000 0.000 0.279 284 S C 1.454 176.087 174.600 0.056 0.000 1.341 284 S CA 0.411 58.659 58.200 0.080 0.000 1.043 284 S CB 0.690 63.925 63.200 0.057 0.000 0.887 284 S HN 0.442 nan 8.310 nan 0.000 0.516 285 S N 3.275 119.004 115.700 0.049 0.000 2.561 285 S HA 0.114 4.584 4.470 -0.000 0.000 0.225 285 S C 0.901 175.518 174.600 0.028 0.000 0.977 285 S CA 0.150 58.372 58.200 0.037 0.000 0.926 285 S CB -0.225 62.995 63.200 0.034 0.000 0.769 285 S HN 0.781 nan 8.310 nan 0.000 0.533 286 K N 0.626 121.043 120.400 0.028 0.000 2.374 286 K HA 0.289 4.609 4.320 -0.000 0.000 0.196 286 K C 0.128 176.739 176.600 0.019 0.000 1.023 286 K CA 0.184 56.484 56.287 0.022 0.000 1.103 286 K CB 0.305 32.819 32.500 0.022 0.000 0.848 286 K HN 0.311 nan 8.250 nan 0.000 0.528 287 K N 0.508 120.919 120.400 0.019 0.000 2.433 287 K HA 0.405 4.724 4.320 -0.000 0.000 0.252 287 K C -1.308 175.298 176.600 0.010 0.000 1.015 287 K CA -1.090 55.205 56.287 0.013 0.000 0.860 287 K CB 1.685 34.192 32.500 0.011 0.000 1.359 287 K HN -0.213 nan 8.250 nan 0.000 0.452 288 L N 1.061 122.290 121.223 0.011 0.000 2.317 288 L HA 0.409 4.749 4.340 -0.000 0.000 0.281 288 L C -0.981 175.899 176.870 0.017 0.000 1.024 288 L CA -0.389 54.461 54.840 0.015 0.000 0.810 288 L CB 1.502 43.572 42.059 0.020 0.000 1.240 288 L HN 0.675 nan 8.230 nan 0.000 0.427 289 c N 1.572 120.186 118.600 0.023 0.000 2.408 289 c HA 0.669 5.239 4.570 -0.000 0.000 0.321 289 c C 0.554 174.698 174.090 0.089 0.000 1.245 289 c CA -0.581 55.771 56.329 0.038 0.000 1.523 289 c CB 1.591 44.093 42.510 -0.013 0.000 2.178 289 c HN 0.863 nan 8.230 nan 0.000 0.488 290 T N 3.703 118.351 114.554 0.157 0.000 2.849 290 T HA 0.491 4.841 4.350 -0.000 0.000 0.284 290 T C -0.206 174.642 174.700 0.246 0.000 1.004 290 T CA -0.210 62.023 62.100 0.222 0.000 1.021 290 T CB 0.443 69.498 68.868 0.313 0.000 1.013 290 T HN 0.395 nan 8.240 nan 0.000 0.527 291 L N 0.825 122.164 121.223 0.194 0.000 2.330 291 L HA 0.606 4.946 4.340 -0.000 0.000 0.271 291 L C 0.660 177.555 176.870 0.043 0.000 1.013 291 L CA -1.186 53.704 54.840 0.084 0.000 0.816 291 L CB 1.567 43.678 42.059 0.087 0.000 1.287 291 L HN 0.736 nan 8.230 nan 0.000 0.435 292 A N 3.723 126.435 122.820 -0.180 0.000 2.579 292 A HA 0.497 4.817 4.320 -0.000 0.000 0.273 292 A C 0.101 177.809 177.584 0.207 0.000 1.363 292 A CA 0.068 52.075 52.037 -0.051 0.000 0.953 292 A CB -0.697 18.112 19.000 -0.319 0.000 1.034 292 A HN 0.523 nan 8.150 nan 0.000 0.536 293 I N -0.093 120.588 120.570 0.186 0.000 2.534 293 I HA 0.416 4.586 4.170 -0.000 0.000 0.288 293 I C -0.910 175.348 176.117 0.234 0.000 1.077 293 I CA -0.650 60.773 61.300 0.204 0.000 1.051 293 I CB 1.976 40.023 38.000 0.079 0.000 1.234 293 I HN 0.239 nan 8.210 nan 0.000 0.425 294 H N 2.954 121.997 119.070 -0.044 0.000 2.894 294 H HA 0.740 5.296 4.556 -0.000 0.000 0.368 294 H C -0.385 174.937 175.328 -0.010 0.000 1.181 294 H CA -0.684 55.336 56.048 -0.046 0.000 1.146 294 H CB 1.940 31.657 29.762 -0.076 0.000 1.839 294 H HN 0.656 nan 8.280 nan 0.000 0.557 295 A N 1.304 124.175 122.820 0.085 0.000 2.354 295 A HA 0.586 4.905 4.320 -0.000 0.000 0.269 295 A C -0.476 177.144 177.584 0.060 0.000 1.109 295 A CA -0.295 51.744 52.037 0.004 0.000 0.800 295 A CB -0.028 18.954 19.000 -0.030 0.000 1.045 295 A HN 0.630 nan 8.150 nan 0.000 0.489 296 M N 2.575 122.175 119.600 0.000 0.000 2.215 296 M HA 0.282 4.762 4.480 -0.000 0.000 0.251 296 M C -2.164 174.119 176.300 -0.029 0.000 0.987 296 M CA -0.181 55.136 55.300 0.028 0.000 1.025 296 M CB 1.690 34.331 32.600 0.068 0.000 2.064 296 M HN 0.535 nan 8.290 nan 0.000 0.473 297 D N 6.057 126.443 120.400 -0.022 0.000 2.422 297 D HA 0.330 4.970 4.640 -0.000 0.000 0.227 297 D C -0.291 175.993 176.300 -0.027 0.000 1.190 297 D CA 0.315 54.292 54.000 -0.039 0.000 0.905 297 D CB 0.579 41.360 40.800 -0.031 0.000 1.034 297 D HN 0.643 nan 8.370 nan 0.000 0.507 298 I N 5.106 125.662 120.570 -0.023 0.000 2.337 298 I HA 0.134 4.304 4.170 -0.000 0.000 0.291 298 I C -1.719 174.395 176.117 -0.005 0.000 1.046 298 I CA -1.670 59.627 61.300 -0.006 0.000 1.324 298 I CB 0.975 38.985 38.000 0.016 0.000 1.409 298 I HN 0.000 nan 8.210 nan 0.000 0.494 299 P HA 0.230 nan 4.420 nan 0.000 0.273 299 P C -2.638 174.667 177.300 0.009 0.000 1.250 299 P CA -1.363 61.735 63.100 -0.002 0.000 0.793 299 P CB -0.187 31.509 31.700 -0.007 0.000 1.011 300 P HA 0.091 nan 4.420 nan 0.000 0.271 300 P C -1.361 175.951 177.300 0.019 0.000 1.233 300 P CA -0.719 62.389 63.100 0.014 0.000 0.789 300 P CB -0.665 31.041 31.700 0.010 0.000 0.951 301 P HA -0.060 nan 4.420 nan 0.000 0.226 301 P C 0.951 178.263 177.300 0.021 0.000 1.161 301 P CA 1.283 64.393 63.100 0.017 0.000 0.804 301 P CB -0.167 31.541 31.700 0.013 0.000 0.829 302 T N -0.436 114.136 114.554 0.031 0.000 2.708 302 T HA 0.012 4.361 4.350 -0.000 0.000 0.266 302 T C 1.346 176.071 174.700 0.042 0.000 1.037 302 T CA 1.606 63.731 62.100 0.042 0.000 1.146 302 T CB -0.708 68.196 68.868 0.061 0.000 0.865 302 T HN 0.243 nan 8.240 nan 0.000 0.435 303 G N 1.648 110.468 108.800 0.034 0.000 2.705 303 G HA2 0.560 4.520 3.960 -0.000 0.000 0.299 303 G HA3 0.560 4.520 3.960 -0.000 0.000 0.299 303 G C -2.792 172.118 174.900 0.017 0.000 1.315 303 G CA -1.548 43.568 45.100 0.027 0.000 1.045 303 G HN 0.050 nan 8.290 nan 0.000 0.517 304 P HA 0.268 nan 4.420 nan 0.000 0.271 304 P C -0.382 176.928 177.300 0.017 0.000 1.218 304 P CA 0.292 63.389 63.100 -0.005 0.000 0.780 304 P CB 1.163 32.850 31.700 -0.021 0.000 0.901 305 T N -1.269 113.290 114.554 0.008 0.000 2.775 305 T HA 0.378 4.727 4.350 -0.000 0.000 0.320 305 T C -1.168 173.561 174.700 0.048 0.000 1.597 305 T CA -0.826 61.320 62.100 0.076 0.000 1.022 305 T CB 0.185 69.118 68.868 0.109 0.000 1.485 305 T HN 0.248 nan 8.240 nan 0.000 0.494 306 W N 0.769 122.085 121.300 0.026 0.000 2.183 306 W HA 0.698 5.358 4.660 -0.000 0.000 0.348 306 W C 0.391 176.916 176.519 0.009 0.000 1.257 306 W CA -0.020 57.341 57.345 0.027 0.000 1.324 306 W CB 0.882 30.360 29.460 0.029 0.000 1.144 306 W HN 1.061 nan 8.180 nan 0.000 0.622 307 A N 2.106 125.079 122.820 0.256 0.000 2.381 307 A HA 0.683 5.003 4.320 -0.000 0.000 0.299 307 A C -1.568 176.062 177.584 0.077 0.000 1.049 307 A CA -0.775 51.346 52.037 0.140 0.000 0.715 307 A CB 0.651 19.727 19.000 0.126 0.000 1.222 307 A HN 0.606 nan 8.150 nan 0.000 0.428 308 L N 3.915 125.112 121.223 -0.043 0.000 2.314 308 L HA 0.495 4.834 4.340 -0.000 0.000 0.275 308 L C 0.999 177.877 176.870 0.013 0.000 1.068 308 L CA -0.327 54.403 54.840 -0.183 0.000 0.894 308 L CB 0.804 42.487 42.059 -0.627 0.000 1.275 308 L HN 0.886 nan 8.230 nan 0.000 0.432 309 G N 0.756 109.615 108.800 0.098 0.000 2.641 309 G HA2 0.438 4.398 3.960 -0.000 0.000 0.239 309 G HA3 0.438 4.398 3.960 -0.000 0.000 0.239 309 G C 1.072 176.078 174.900 0.177 0.000 1.402 309 G CA 0.229 45.405 45.100 0.127 0.000 1.046 309 G HN 0.535 nan 8.290 nan 0.000 0.565 310 A N -1.059 121.876 122.820 0.192 0.000 1.940 310 A HA -0.165 4.155 4.320 -0.000 0.000 0.221 310 A C 2.424 180.133 177.584 0.208 0.000 1.190 310 A CA 3.083 55.267 52.037 0.244 0.000 0.647 310 A CB -1.406 17.705 19.000 0.184 0.000 0.821 310 A HN 0.570 nan 8.150 nan 0.000 0.457 311 T N -1.456 113.226 114.554 0.213 0.000 2.759 311 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 311 T C 1.589 176.391 174.700 0.170 0.000 1.042 311 T CA 1.615 63.839 62.100 0.205 0.000 1.140 311 T CB -0.341 68.678 68.868 0.251 0.000 0.864 311 T HN 0.498 nan 8.240 nan 0.000 0.455 312 F N 1.178 121.141 119.950 0.022 0.000 2.149 312 F HA 0.167 4.694 4.527 -0.000 0.000 0.294 312 F C 1.965 177.759 175.800 -0.010 0.000 1.095 312 F CA 0.589 58.566 58.000 -0.038 0.000 1.276 312 F CB -0.296 38.597 39.000 -0.179 0.000 1.023 312 F HN 0.035 nan 8.300 nan 0.000 0.480 313 I N -0.032 120.612 120.570 0.124 0.000 2.335 313 I HA -0.308 3.862 4.170 -0.000 0.000 0.251 313 I C 2.483 178.562 176.117 -0.065 0.000 1.129 313 I CA 1.227 62.531 61.300 0.007 0.000 1.402 313 I CB -0.466 37.458 38.000 -0.127 0.000 1.069 313 I HN 0.077 nan 8.210 nan 0.000 0.424 314 R N 0.995 121.472 120.500 -0.038 0.000 2.096 314 R HA -0.220 4.120 4.340 -0.000 0.000 0.235 314 R C 2.239 178.465 176.300 -0.124 0.000 1.127 314 R CA 1.519 57.589 56.100 -0.050 0.000 0.968 314 R CB -0.036 30.273 30.300 0.016 0.000 0.861 314 R HN 0.062 nan 8.270 nan 0.000 0.440 315 K N -0.834 119.394 120.400 -0.288 0.000 2.098 315 K HA 0.036 4.356 4.320 -0.000 0.000 0.203 315 K C -0.498 175.613 176.600 -0.815 0.000 1.051 315 K CA 1.019 56.940 56.287 -0.609 0.000 0.957 315 K CB 0.352 32.331 32.500 -0.867 0.000 0.738 315 K HN -0.004 nan 8.250 nan 0.000 0.447 316 F N 0.677 120.474 119.950 -0.255 0.000 2.445 316 F HA 0.235 4.762 4.527 -0.000 0.000 0.348 316 F C -0.591 175.280 175.800 0.117 0.000 1.125 316 F CA -1.485 56.451 58.000 -0.107 0.000 0.983 316 F CB 0.814 39.585 39.000 -0.382 0.000 1.198 316 F HN -0.140 nan 8.300 nan 0.000 0.436 317 Y N 2.904 123.371 120.300 0.278 0.000 2.712 317 Y HA 0.175 4.725 4.550 -0.000 0.000 0.333 317 Y C 0.143 176.231 175.900 0.314 0.000 1.225 317 Y CA 0.377 58.652 58.100 0.291 0.000 1.499 317 Y CB 0.447 39.096 38.460 0.316 0.000 1.288 317 Y HN 0.560 nan 8.280 nan 0.000 0.575 318 T N 7.148 121.689 114.554 -0.021 0.000 2.824 318 T HA 0.251 4.601 4.350 -0.000 0.000 0.282 318 T C -1.118 173.328 174.700 -0.424 0.000 0.993 318 T CA -0.889 61.110 62.100 -0.169 0.000 0.967 318 T CB 1.199 69.920 68.868 -0.245 0.000 0.960 318 T HN 0.644 nan 8.240 nan 0.000 0.441 319 E N 2.588 122.381 120.200 -0.678 0.000 2.165 319 E HA 0.412 4.762 4.350 -0.000 0.000 0.266 319 E C -1.304 174.724 176.600 -0.953 0.000 0.889 319 E CA -0.732 55.253 56.400 -0.692 0.000 0.756 319 E CB 0.680 29.849 29.700 -0.885 0.000 1.131 319 E HN 0.439 nan 8.360 nan 0.000 0.411 320 F N 3.273 122.672 119.950 -0.919 0.000 2.371 320 F HA 0.178 4.705 4.527 -0.000 0.000 0.363 320 F C 0.425 175.752 175.800 -0.788 0.000 1.122 320 F CA -0.712 56.526 58.000 -1.270 0.000 1.129 320 F CB 0.856 38.438 39.000 -2.363 0.000 1.173 320 F HN 0.343 nan 8.300 nan 0.000 0.489 321 D N 3.740 124.033 120.400 -0.178 0.000 2.467 321 D HA 0.177 4.817 4.640 -0.000 0.000 0.220 321 D C 1.224 177.669 176.300 0.240 0.000 1.103 321 D CA -0.186 53.812 54.000 -0.004 0.000 0.886 321 D CB 0.606 41.349 40.800 -0.096 0.000 1.025 321 D HN 0.294 nan 8.370 nan 0.000 0.514 322 R N 2.780 123.452 120.500 0.287 0.000 2.075 322 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 322 R C 1.805 178.220 176.300 0.191 0.000 1.126 322 R CA 0.737 57.026 56.100 0.315 0.000 0.963 322 R CB -0.400 30.137 30.300 0.395 0.000 0.858 322 R HN 0.365 nan 8.270 nan 0.000 0.435 323 R N 1.370 121.954 120.500 0.140 0.000 2.103 323 R HA -0.127 4.213 4.340 -0.000 0.000 0.242 323 R C 0.870 177.193 176.300 0.038 0.000 1.142 323 R CA 2.250 58.395 56.100 0.076 0.000 0.960 323 R CB -0.465 29.860 30.300 0.042 0.000 0.858 323 R HN 0.349 nan 8.270 nan 0.000 0.439 324 N N -0.594 118.114 118.700 0.014 0.000 2.205 324 N HA 0.145 4.884 4.740 -0.000 0.000 0.201 324 N C -0.901 174.613 175.510 0.007 0.000 1.128 324 N CA 0.221 53.256 53.050 -0.024 0.000 0.867 324 N CB 0.330 38.750 38.487 -0.112 0.000 0.996 324 N HN 0.259 nan 8.380 nan 0.000 0.503 325 N N 1.605 120.350 118.700 0.075 0.000 2.688 325 N HA -0.227 4.513 4.740 -0.000 0.000 0.258 325 N C -0.983 174.585 175.510 0.096 0.000 1.016 325 N CA 0.507 53.608 53.050 0.084 0.000 0.747 325 N CB -0.623 37.857 38.487 -0.012 0.000 0.895 325 N HN 0.467 nan 8.380 nan 0.000 0.543 326 R N -0.313 120.283 120.500 0.161 0.000 2.764 326 R HA 0.751 5.091 4.340 -0.000 0.000 0.270 326 R C -1.531 174.827 176.300 0.097 0.000 1.014 326 R CA -0.860 55.295 56.100 0.092 0.000 0.904 326 R CB 1.432 31.716 30.300 -0.025 0.000 1.236 326 R HN 0.087 nan 8.270 nan 0.000 0.466 327 I N 0.736 121.261 120.570 -0.076 0.000 2.498 327 I HA 0.431 4.601 4.170 -0.000 0.000 0.290 327 I C -0.040 175.696 176.117 -0.633 0.000 1.032 327 I CA -0.968 60.045 61.300 -0.478 0.000 1.073 327 I CB 2.400 39.995 38.000 -0.674 0.000 1.251 327 I HN 0.869 nan 8.210 nan 0.000 0.426 328 G N 5.261 113.550 108.800 -0.851 0.000 2.400 328 G HA2 0.751 4.711 3.960 -0.000 0.000 0.333 328 G HA3 0.751 4.711 3.960 -0.000 0.000 0.333 328 G C -1.287 173.083 174.900 -0.884 0.000 1.143 328 G CA -0.299 44.124 45.100 -1.129 0.000 0.914 328 G HN 0.401 nan 8.290 nan 0.000 0.480 329 F N 0.286 120.152 119.950 -0.140 0.000 2.576 329 F HA 0.725 5.251 4.527 -0.000 0.000 0.313 329 F C 0.346 176.281 175.800 0.226 0.000 1.078 329 F CA -0.728 57.309 58.000 0.061 0.000 0.921 329 F CB 2.956 41.833 39.000 -0.204 0.000 1.232 329 F HN 0.723 nan 8.300 nan 0.000 0.459 330 A N 2.671 125.757 122.820 0.444 0.000 2.574 330 A HA 0.544 4.864 4.320 -0.000 0.000 0.297 330 A C -1.812 176.004 177.584 0.387 0.000 1.062 330 A CA -0.703 51.444 52.037 0.183 0.000 0.686 330 A CB 1.678 20.381 19.000 -0.495 0.000 1.285 330 A HN 0.692 nan 8.150 nan 0.000 0.403 331 L N 2.210 123.640 121.223 0.345 0.000 2.559 331 L HA 0.397 4.737 4.340 -0.000 0.000 0.274 331 L C 0.776 177.754 176.870 0.180 0.000 1.205 331 L CA 0.738 55.719 54.840 0.234 0.000 0.907 331 L CB 0.157 42.295 42.059 0.132 0.000 1.153 331 L HN 0.994 nan 8.230 nan 0.000 0.490 332 A N 7.440 130.349 122.820 0.149 0.000 2.322 332 A HA 0.694 5.014 4.320 -0.000 0.000 0.269 332 A C 0.243 177.942 177.584 0.192 0.000 1.094 332 A CA -0.357 51.843 52.037 0.272 0.000 0.807 332 A CB 0.623 19.831 19.000 0.347 0.000 1.047 332 A HN 0.931 nan 8.150 nan 0.000 0.487 333 R N 0.000 120.644 120.500 0.240 0.000 2.786 333 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 333 R CA 0.000 56.193 56.100 0.156 0.000 0.921 333 R CB 0.000 30.316 30.300 0.026 0.000 0.687 333 R HN 0.000 nan 8.270 nan 0.000 0.535