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 2g95_1_A DATA FIRST_RESID 8 DATA SEQUENCE EFNILLATDS YKVTHYKQYP PNTSKVYSYF ECREKXXXXX XXXXVKYEET DATA SEQUENCE VFYGLQYILN KYLKGKVVTK EKIQEAKEVY REHFQDDVFN ERGWNYILEK DATA SEQUENCE YDGHLPIEVK AVPEGSVIPR GNVLFTVENT DPECYWLTNW IETILVQSWY DATA SEQUENCE PITVATNSRE QKKILAKYLL ETSGNLDGLE YKLHDFGYRG VSSQETAGIG DATA SEQUENCE ASAHLVNFKG TDTVAGIALI KKYYGTKDPV PGYSVPAAEH STITAWGKDH DATA SEQUENCE EKDAFEHIVT QFSSVPVSVV SDSYDIYNAC EKIWGEDLRH LIVSRSTEAP DATA SEQUENCE LIIRPDSGNP LDTVLKVLDI LGKKFPVSEN SKGYKLLPPY LRVIQGDGVD DATA SEQUENCE INTLQEIVEG MKQKKWSIEN VSFGSGGALL QKLTRDLLNC SFKCSYVVTN DATA SEQUENCE GLGVNVXXXX XXXXXXXSKK GRLSLHRTPA GTFVTLEEGK GDLEEYGHDL DATA SEQUENCE LHTVFKNGKV TKSYSFDEVR KNAQLN 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.655 176.600 0.091 0.000 1.382 8 E CA 0.000 56.439 56.400 0.066 0.000 0.976 8 E CB 0.000 29.758 29.700 0.097 0.000 0.812 9 F N 3.510 123.469 119.950 0.016 0.000 2.456 9 F HA 0.391 4.918 4.527 -0.001 0.000 0.358 9 F C 0.140 175.937 175.800 -0.005 0.000 1.095 9 F CA -0.111 57.906 58.000 0.028 0.000 1.216 9 F CB 0.486 39.560 39.000 0.125 0.000 1.125 9 F HN -0.007 nan 8.300 nan 0.000 0.549 10 N N 7.080 125.353 118.700 -0.711 0.000 2.511 10 N HA 0.142 4.882 4.740 -0.001 0.000 0.249 10 N C 0.708 175.827 175.510 -0.651 0.000 0.971 10 N CA -0.297 52.451 53.050 -0.504 0.000 0.938 10 N CB 0.808 39.068 38.487 -0.378 0.000 1.131 10 N HN 0.925 nan 8.380 nan 0.000 0.505 11 I N 3.783 124.175 120.570 -0.297 0.000 2.756 11 I HA -0.124 4.046 4.170 -0.001 0.000 0.262 11 I C 1.044 177.167 176.117 0.009 0.000 1.225 11 I CA 0.775 62.040 61.300 -0.058 0.000 1.472 11 I CB 0.324 38.417 38.000 0.156 0.000 1.094 11 I HN 0.561 nan 8.210 nan 0.000 0.454 12 L N 0.206 121.310 121.223 -0.198 0.000 2.465 12 L HA -0.069 4.271 4.340 -0.001 0.000 0.224 12 L C 1.493 178.523 176.870 0.267 0.000 1.145 12 L CA 0.784 55.566 54.840 -0.098 0.000 0.834 12 L CB -0.307 41.460 42.059 -0.487 0.000 0.944 12 L HN 0.328 nan 8.230 nan 0.000 0.451 13 L N -0.488 120.701 121.223 -0.056 0.000 2.910 13 L HA 0.289 4.629 4.340 -0.001 0.000 0.252 13 L C 1.042 177.817 176.870 -0.159 0.000 1.195 13 L CA -0.172 54.577 54.840 -0.152 0.000 1.003 13 L CB 0.308 42.140 42.059 -0.379 0.000 1.328 13 L HN 0.027 nan 8.230 nan 0.000 0.540 14 A N -0.164 122.617 122.820 -0.065 0.000 2.965 14 A HA 0.505 4.824 4.320 -0.001 0.000 0.304 14 A C 0.208 177.768 177.584 -0.040 0.000 1.214 14 A CA -0.053 51.945 52.037 -0.065 0.000 0.977 14 A CB 0.153 19.153 19.000 0.000 0.000 1.127 14 A HN 0.152 nan 8.150 nan 0.000 0.572 15 T N -1.058 113.390 114.554 -0.177 0.000 2.865 15 T HA 0.328 4.678 4.350 -0.001 0.000 0.294 15 T C -1.326 173.166 174.700 -0.347 0.000 1.119 15 T CA -0.593 61.287 62.100 -0.366 0.000 1.007 15 T CB 1.164 69.472 68.868 -0.934 0.000 1.225 15 T HN 0.300 nan 8.240 nan 0.000 0.515 16 D N 1.964 122.127 120.400 -0.395 0.000 2.424 16 D HA 0.121 4.760 4.640 -0.001 0.000 0.244 16 D C 1.044 177.096 176.300 -0.413 0.000 1.134 16 D CA 0.160 53.949 54.000 -0.351 0.000 0.881 16 D CB 1.415 41.935 40.800 -0.467 0.000 1.191 16 D HN 0.514 nan 8.370 nan 0.000 0.445 17 S N 1.787 117.408 115.700 -0.132 0.000 2.374 17 S HA -0.268 4.201 4.470 -0.001 0.000 0.227 17 S C 1.849 176.528 174.600 0.132 0.000 1.037 17 S CA 1.343 59.579 58.200 0.060 0.000 1.024 17 S CB -0.429 62.923 63.200 0.254 0.000 0.861 17 S HN 0.679 nan 8.310 nan 0.000 0.456 18 Y N 1.653 122.012 120.300 0.099 0.000 2.403 18 Y HA 0.068 4.618 4.550 -0.001 0.000 0.291 18 Y C 1.623 177.412 175.900 -0.186 0.000 1.143 18 Y CA 0.821 58.952 58.100 0.052 0.000 1.257 18 Y CB -0.604 37.891 38.460 0.059 0.000 0.984 18 Y HN 0.069 nan 8.280 nan 0.000 0.550 19 K N 0.431 120.259 120.400 -0.952 0.000 2.365 19 K HA -0.010 4.310 4.320 -0.001 0.000 0.199 19 K C 1.866 178.138 176.600 -0.547 0.000 1.045 19 K CA 0.969 56.606 56.287 -1.083 0.000 0.962 19 K CB -0.083 31.839 32.500 -0.964 0.000 0.759 19 K HN 0.288 nan 8.250 nan 0.000 0.469 20 V N 1.535 121.179 119.914 -0.450 0.000 2.469 20 V HA -0.235 3.884 4.120 -0.001 0.000 0.251 20 V C 2.303 178.472 176.094 0.124 0.000 1.064 20 V CA 2.323 64.485 62.300 -0.230 0.000 1.066 20 V CB -0.902 30.689 31.823 -0.387 0.000 0.667 20 V HN 0.525 nan 8.190 nan 0.000 0.461 21 T N -3.910 110.651 114.554 0.011 0.000 3.107 21 T HA -0.019 4.331 4.350 -0.001 0.000 0.249 21 T C 1.518 176.326 174.700 0.180 0.000 1.096 21 T CA 0.198 62.330 62.100 0.053 0.000 1.012 21 T CB -0.396 68.398 68.868 -0.123 0.000 0.977 21 T HN 0.452 nan 8.240 nan 0.000 0.527 22 H N 1.389 120.588 119.070 0.215 0.000 2.457 22 H HA -0.038 4.518 4.556 -0.001 0.000 0.297 22 H C 1.586 177.170 175.328 0.428 0.000 1.092 22 H CA 1.116 57.353 56.048 0.316 0.000 1.309 22 H CB -0.823 29.219 29.762 0.467 0.000 1.382 22 H HN 0.879 nan 8.280 nan 0.000 0.535 23 Y N -0.174 120.317 120.300 0.317 0.000 2.680 23 Y HA 0.059 4.608 4.550 -0.001 0.000 0.303 23 Y C 1.108 177.156 175.900 0.246 0.000 1.166 23 Y CA 0.466 58.677 58.100 0.185 0.000 1.344 23 Y CB 0.028 38.248 38.460 -0.400 0.000 1.002 23 Y HN -0.056 nan 8.280 nan 0.000 0.537 24 K N 0.229 120.434 120.400 -0.324 0.000 2.438 24 K HA 0.184 4.503 4.320 -0.001 0.000 0.205 24 K C 0.570 177.112 176.600 -0.096 0.000 1.033 24 K CA 0.061 56.160 56.287 -0.312 0.000 1.089 24 K CB 0.473 32.637 32.500 -0.560 0.000 0.857 24 K HN 0.456 nan 8.250 nan 0.000 0.522 25 Q N -0.698 119.115 119.800 0.022 0.000 2.214 25 Q HA 0.150 4.490 4.340 -0.001 0.000 0.229 25 Q C -0.440 175.471 176.000 -0.147 0.000 0.835 25 Q CA -0.049 55.701 55.803 -0.088 0.000 0.953 25 Q CB 0.647 29.276 28.738 -0.182 0.000 1.131 25 Q HN 0.158 nan 8.270 nan 0.000 0.501 26 Y N 1.436 121.748 120.300 0.020 0.000 2.326 26 Y HA 0.254 4.803 4.550 -0.001 0.000 0.324 26 Y C -1.758 174.088 175.900 -0.091 0.000 1.291 26 Y CA -2.261 55.819 58.100 -0.034 0.000 1.348 26 Y CB 0.102 38.531 38.460 -0.052 0.000 1.294 26 Y HN -0.016 nan 8.280 nan 0.000 0.525 27 P HA 0.141 nan 4.420 nan 0.000 0.272 27 P C -2.609 174.662 177.300 -0.049 0.000 1.240 27 P CA -1.063 62.033 63.100 -0.007 0.000 0.791 27 P CB -0.043 31.651 31.700 -0.010 0.000 0.978 28 P HA 0.003 nan 4.420 nan 0.000 0.268 28 P C -0.205 177.036 177.300 -0.098 0.000 1.208 28 P CA 0.339 63.399 63.100 -0.068 0.000 0.777 28 P CB 0.044 31.719 31.700 -0.042 0.000 0.875 29 N N -1.384 117.246 118.700 -0.117 0.000 2.727 29 N HA -0.137 4.603 4.740 -0.001 0.000 0.249 29 N C -0.769 174.641 175.510 -0.167 0.000 1.048 29 N CA 1.051 54.029 53.050 -0.119 0.000 0.714 29 N CB -1.958 36.488 38.487 -0.069 0.000 0.959 29 N HN 0.379 nan 8.380 nan 0.000 0.544 30 T N 0.146 114.517 114.554 -0.305 0.000 2.729 30 T HA 0.285 4.635 4.350 -0.001 0.000 0.296 30 T C 1.444 175.953 174.700 -0.318 0.000 0.928 30 T CA 0.049 61.946 62.100 -0.338 0.000 1.045 30 T CB 1.031 69.603 68.868 -0.493 0.000 0.902 30 T HN 0.345 nan 8.240 nan 0.000 0.500 31 S N 2.627 118.239 115.700 -0.146 0.000 2.505 31 S HA 0.278 4.748 4.470 -0.001 0.000 0.216 31 S C 0.434 175.030 174.600 -0.006 0.000 1.018 31 S CA -0.359 57.813 58.200 -0.046 0.000 0.911 31 S CB 0.320 63.503 63.200 -0.028 0.000 0.818 31 S HN 0.596 nan 8.310 nan 0.000 0.497 32 K N 0.257 120.631 120.400 -0.043 0.000 2.542 32 K HA 0.590 4.909 4.320 -0.001 0.000 0.259 32 K C -2.317 174.275 176.600 -0.013 0.000 0.932 32 K CA -0.694 55.591 56.287 -0.004 0.000 0.820 32 K CB 2.634 35.143 32.500 0.016 0.000 1.345 32 K HN 0.039 nan 8.250 nan 0.000 0.432 33 V N 5.384 125.340 119.914 0.069 0.000 2.525 33 V HA 0.494 4.614 4.120 -0.001 0.000 0.299 33 V C -2.085 174.162 176.094 0.255 0.000 1.034 33 V CA -0.439 61.942 62.300 0.135 0.000 0.863 33 V CB 1.258 33.149 31.823 0.113 0.000 0.999 33 V HN 0.783 nan 8.190 nan 0.000 0.423 34 Y N 5.460 125.863 120.300 0.172 0.000 2.328 34 Y HA 0.787 5.336 4.550 -0.001 0.000 0.336 34 Y C -0.001 176.012 175.900 0.187 0.000 0.960 34 Y CA 0.005 58.236 58.100 0.218 0.000 1.134 34 Y CB 1.971 40.631 38.460 0.333 0.000 1.166 34 Y HN 0.704 nan 8.280 nan 0.000 0.464 35 S N 5.258 120.904 115.700 -0.090 0.000 2.634 35 S HA 0.615 5.085 4.470 -0.001 0.000 0.296 35 S C -1.723 172.600 174.600 -0.462 0.000 1.104 35 S CA -0.687 57.373 58.200 -0.233 0.000 0.920 35 S CB 1.628 64.681 63.200 -0.244 0.000 1.111 35 S HN 0.684 nan 8.310 nan 0.000 0.493 36 Y N -0.474 119.378 120.300 -0.747 0.000 2.615 36 Y HA 0.818 5.367 4.550 -0.001 0.000 0.341 36 Y C -1.730 173.742 175.900 -0.713 0.000 1.089 36 Y CA -1.594 56.136 58.100 -0.617 0.000 1.049 36 Y CB 0.933 39.195 38.460 -0.330 0.000 1.296 36 Y HN 0.592 nan 8.280 nan 0.000 0.470 37 F N 2.619 122.097 119.950 -0.786 0.000 2.495 37 F HA 0.652 5.179 4.527 -0.001 0.000 0.327 37 F C -0.845 174.787 175.800 -0.281 0.000 1.103 37 F CA -0.321 57.269 58.000 -0.682 0.000 0.949 37 F CB 1.457 39.749 39.000 -1.180 0.000 1.142 37 F HN 0.819 nan 8.300 nan 0.000 0.457 38 E N 3.249 123.185 120.200 -0.440 0.000 2.449 38 E HA 0.465 4.815 4.350 -0.001 0.000 0.278 38 E C -1.878 174.550 176.600 -0.287 0.000 0.992 38 E CA -1.148 55.192 56.400 -0.099 0.000 0.807 38 E CB 1.571 31.334 29.700 0.106 0.000 1.350 38 E HN 0.500 nan 8.360 nan 0.000 0.462 39 C N 2.212 121.483 119.300 -0.049 0.000 2.288 39 C HA 0.403 4.863 4.460 -0.001 0.000 0.328 39 C C 0.340 175.314 174.990 -0.027 0.000 1.071 39 C CA -0.587 58.410 59.018 -0.035 0.000 1.594 39 C CB -1.641 26.152 27.740 0.089 0.000 1.700 39 C HN 0.512 nan 8.230 nan 0.000 0.436 40 R N 2.030 122.491 120.500 -0.065 0.000 2.740 40 R HA 0.087 4.427 4.340 -0.001 0.000 0.263 40 R C 0.679 176.974 176.300 -0.007 0.000 0.997 40 R CA 0.656 56.739 56.100 -0.028 0.000 1.108 40 R CB 0.641 30.914 30.300 -0.045 0.000 0.969 40 R HN 0.725 nan 8.270 nan 0.000 0.431 41 E N 1.867 122.071 120.200 0.006 0.000 2.345 41 E HA 0.372 4.722 4.350 -0.001 0.000 0.259 41 E C -0.272 176.335 176.600 0.012 0.000 1.117 41 E CA -0.777 55.633 56.400 0.016 0.000 0.913 41 E CB 1.463 31.175 29.700 0.019 0.000 1.057 41 E HN 0.446 nan 8.360 nan 0.000 0.432 53 K N 3.713 123.997 120.400 -0.193 0.000 2.453 53 K HA 0.249 4.569 4.320 -0.001 0.000 0.280 53 K C -0.806 175.688 176.600 -0.178 0.000 1.045 53 K CA 0.433 56.658 56.287 -0.103 0.000 1.059 53 K CB -0.436 32.044 32.500 -0.032 0.000 0.901 53 K HN 0.526 nan 8.250 nan 0.000 0.475 54 Y N 2.141 122.454 120.300 0.021 0.000 2.691 54 Y HA 0.098 4.647 4.550 -0.001 0.000 0.338 54 Y C 0.964 176.874 175.900 0.016 0.000 1.148 54 Y CA -0.302 57.812 58.100 0.022 0.000 1.430 54 Y CB 0.222 38.703 38.460 0.034 0.000 1.303 54 Y HN 0.720 nan 8.280 nan 0.000 0.499 55 E N 1.979 122.235 120.200 0.093 0.000 2.152 55 E HA -0.117 4.232 4.350 -0.001 0.000 0.192 55 E C 0.188 176.819 176.600 0.051 0.000 0.983 55 E CA 0.844 57.280 56.400 0.060 0.000 0.818 55 E CB 0.313 30.029 29.700 0.027 0.000 0.758 55 E HN 0.713 nan 8.360 nan 0.000 0.467 56 E N 0.724 120.958 120.200 0.058 0.000 2.317 56 E HA 0.350 4.699 4.350 -0.001 0.000 0.270 56 E C -0.729 175.907 176.600 0.059 0.000 0.885 56 E CA -0.823 55.588 56.400 0.019 0.000 0.760 56 E CB 1.870 31.557 29.700 -0.022 0.000 1.227 56 E HN -0.105 nan 8.360 nan 0.000 0.434 57 T N -1.214 113.366 114.554 0.042 0.000 2.912 57 T HA 0.489 4.839 4.350 -0.001 0.000 0.288 57 T C -0.262 174.479 174.700 0.069 0.000 1.030 57 T CA -0.804 61.345 62.100 0.081 0.000 1.020 57 T CB 1.467 70.408 68.868 0.122 0.000 1.056 57 T HN 0.281 nan 8.240 nan 0.000 0.480 58 V N 3.193 123.151 119.914 0.072 0.000 2.406 58 V HA 0.361 4.480 4.120 -0.001 0.000 0.272 58 V C -0.363 175.816 176.094 0.142 0.000 1.043 58 V CA -0.759 61.576 62.300 0.059 0.000 0.915 58 V CB 0.299 32.115 31.823 -0.012 0.000 0.988 58 V HN 0.861 nan 8.190 nan 0.000 0.466 59 F N 7.761 127.726 119.950 0.024 0.000 2.404 59 F HA 0.545 5.072 4.527 -0.001 0.000 0.359 59 F C -0.661 175.190 175.800 0.086 0.000 1.134 59 F CA -0.577 57.456 58.000 0.054 0.000 1.160 59 F CB 0.139 39.162 39.000 0.039 0.000 1.186 59 F HN 0.523 nan 8.300 nan 0.000 0.526 60 Y N 4.440 124.390 120.300 -0.583 0.000 2.513 60 Y HA 0.553 5.103 4.550 -0.001 0.000 0.340 60 Y C 0.115 175.729 175.900 -0.477 0.000 1.055 60 Y CA -0.661 57.149 58.100 -0.483 0.000 1.020 60 Y CB 2.008 40.292 38.460 -0.293 0.000 1.301 60 Y HN 0.701 nan 8.280 nan 0.000 0.453 61 G N 3.346 111.349 108.800 -1.329 0.000 2.316 61 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.203 61 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.203 61 G C 0.535 175.133 174.900 -0.502 0.000 0.999 61 G CA 0.175 44.682 45.100 -0.988 0.000 0.649 61 G HN 0.984 nan 8.290 nan 0.000 0.489 62 L N 1.430 122.322 121.223 -0.552 0.000 2.042 62 L HA 0.098 4.437 4.340 -0.001 0.000 0.210 62 L C 2.600 179.326 176.870 -0.239 0.000 1.076 62 L CA 3.323 57.931 54.840 -0.387 0.000 0.749 62 L CB -0.617 41.231 42.059 -0.352 0.000 0.893 62 L HN 0.535 nan 8.230 nan 0.000 0.432 63 Q N -1.824 117.881 119.800 -0.159 0.000 2.096 63 Q HA -0.310 4.029 4.340 -0.001 0.000 0.204 63 Q C 2.263 178.118 176.000 -0.241 0.000 0.982 63 Q CA 2.284 57.992 55.803 -0.159 0.000 0.850 63 Q CB -0.480 28.122 28.738 -0.227 0.000 0.901 63 Q HN 0.693 nan 8.270 nan 0.000 0.422 64 Y N 0.722 120.794 120.300 -0.380 0.000 2.097 64 Y HA -0.262 4.287 4.550 -0.001 0.000 0.282 64 Y C 1.751 177.309 175.900 -0.570 0.000 1.152 64 Y CA 2.035 59.787 58.100 -0.579 0.000 1.136 64 Y CB -0.331 37.842 38.460 -0.479 0.000 0.975 64 Y HN 0.125 nan 8.280 nan 0.000 0.498 65 I N -0.141 120.183 120.570 -0.410 0.000 2.179 65 I HA -0.342 3.828 4.170 -0.001 0.000 0.242 65 I C 2.417 178.321 176.117 -0.355 0.000 1.088 65 I CA 1.456 62.527 61.300 -0.382 0.000 1.357 65 I CB -0.551 37.344 38.000 -0.174 0.000 1.051 65 I HN 0.280 nan 8.210 nan 0.000 0.409 66 L N 0.375 121.420 121.223 -0.298 0.000 2.012 66 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 66 L C 2.391 179.163 176.870 -0.164 0.000 1.073 66 L CA 1.469 56.167 54.840 -0.238 0.000 0.748 66 L CB -0.798 41.191 42.059 -0.117 0.000 0.891 66 L HN 0.362 nan 8.230 nan 0.000 0.431 67 N N 0.006 118.591 118.700 -0.192 0.000 2.135 67 N HA -0.179 4.561 4.740 -0.001 0.000 0.186 67 N C 1.864 177.257 175.510 -0.195 0.000 1.027 67 N CA 1.129 54.118 53.050 -0.101 0.000 0.849 67 N CB -0.027 38.496 38.487 0.059 0.000 1.002 67 N HN 0.313 nan 8.380 nan 0.000 0.425 68 K N -0.174 119.897 120.400 -0.548 0.000 2.103 68 K HA -0.085 4.235 4.320 -0.001 0.000 0.204 68 K C 1.026 177.122 176.600 -0.840 0.000 1.052 68 K CA 1.137 56.943 56.287 -0.801 0.000 0.945 68 K CB 0.139 31.680 32.500 -1.598 0.000 0.722 68 K HN 0.249 nan 8.250 nan 0.000 0.443 69 Y N -1.113 118.943 120.300 -0.406 0.000 2.526 69 Y HA 0.160 4.710 4.550 -0.001 0.000 0.265 69 Y C 1.569 177.384 175.900 -0.143 0.000 1.092 69 Y CA -0.307 57.596 58.100 -0.328 0.000 1.277 69 Y CB 0.660 38.858 38.460 -0.436 0.000 1.228 69 Y HN -0.122 nan 8.280 nan 0.000 0.507 70 L N 0.477 121.678 121.223 -0.037 0.000 2.575 70 L HA 0.137 4.477 4.340 -0.001 0.000 0.228 70 L C 0.551 177.502 176.870 0.136 0.000 1.075 70 L CA -0.015 54.793 54.840 -0.053 0.000 0.867 70 L CB 0.111 41.920 42.059 -0.416 0.000 1.097 70 L HN -0.014 nan 8.230 nan 0.000 0.485 71 K N 0.918 121.427 120.400 0.181 0.000 2.154 71 K HA 0.556 4.876 4.320 -0.001 0.000 0.264 71 K C 0.551 177.149 176.600 -0.004 0.000 1.008 71 K CA 0.254 56.684 56.287 0.238 0.000 0.937 71 K CB 1.079 33.686 32.500 0.177 0.000 1.002 71 K HN 0.035 nan 8.250 nan 0.000 0.469 72 G N 1.442 110.128 108.800 -0.190 0.000 2.584 72 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.229 72 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.229 72 G C -1.004 173.425 174.900 -0.785 0.000 1.320 72 G CA 0.079 44.887 45.100 -0.488 0.000 0.891 72 G HN 0.837 nan 8.290 nan 0.000 0.573 73 K N 0.740 120.901 120.400 -0.398 0.000 2.127 73 K HA 0.448 4.767 4.320 -0.001 0.000 0.261 73 K C 1.550 178.134 176.600 -0.028 0.000 1.129 73 K CA 0.323 56.541 56.287 -0.115 0.000 0.993 73 K CB 0.114 32.663 32.500 0.081 0.000 1.410 73 K HN 1.184 nan 8.250 nan 0.000 0.380 74 V N 1.006 120.916 119.914 -0.006 0.000 3.608 74 V HA 0.169 4.289 4.120 -0.001 0.000 0.269 74 V C 0.254 176.375 176.094 0.045 0.000 1.245 74 V CA -0.194 62.134 62.300 0.046 0.000 1.138 74 V CB 0.407 32.280 31.823 0.083 0.000 0.841 74 V HN 0.185 nan 8.190 nan 0.000 0.451 75 V N 2.228 122.188 119.914 0.077 0.000 2.448 75 V HA 0.714 4.833 4.120 -0.001 0.000 0.295 75 V C 0.182 176.320 176.094 0.073 0.000 1.025 75 V CA 0.502 62.845 62.300 0.071 0.000 0.859 75 V CB 1.518 33.462 31.823 0.202 0.000 0.988 75 V HN 0.690 nan 8.190 nan 0.000 0.431 76 T N 0.920 115.494 114.554 0.034 0.000 2.901 76 T HA 0.476 4.825 4.350 -0.001 0.000 0.293 76 T C 0.607 175.329 174.700 0.036 0.000 1.084 76 T CA -0.870 61.253 62.100 0.038 0.000 1.008 76 T CB 2.165 71.044 68.868 0.018 0.000 1.170 76 T HN 0.432 nan 8.240 nan 0.000 0.509 77 K N 0.228 120.653 120.400 0.041 0.000 2.097 77 K HA -0.110 4.210 4.320 -0.001 0.000 0.206 77 K C 1.833 178.447 176.600 0.023 0.000 1.049 77 K CA 1.592 57.905 56.287 0.044 0.000 0.933 77 K CB -0.128 32.396 32.500 0.040 0.000 0.717 77 K HN 0.592 nan 8.250 nan 0.000 0.442 78 E N 1.120 121.323 120.200 0.005 0.000 2.077 78 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 78 E C 1.725 178.299 176.600 -0.044 0.000 0.989 78 E CA 1.338 57.728 56.400 -0.016 0.000 0.800 78 E CB -0.010 29.680 29.700 -0.018 0.000 0.746 78 E HN 0.197 nan 8.360 nan 0.000 0.452 79 K N 0.031 120.398 120.400 -0.054 0.000 2.155 79 K HA 0.026 4.345 4.320 -0.001 0.000 0.203 79 K C 2.082 178.608 176.600 -0.123 0.000 1.052 79 K CA 0.724 56.945 56.287 -0.110 0.000 0.948 79 K CB -0.058 32.369 32.500 -0.122 0.000 0.728 79 K HN 0.117 nan 8.250 nan 0.000 0.448 80 I N 0.833 121.380 120.570 -0.038 0.000 2.202 80 I HA -0.288 3.881 4.170 -0.001 0.000 0.242 80 I C 2.603 178.756 176.117 0.060 0.000 1.091 80 I CA 1.171 62.511 61.300 0.067 0.000 1.368 80 I CB -0.164 37.927 38.000 0.153 0.000 1.058 80 I HN 0.174 nan 8.210 nan 0.000 0.410 81 Q N 1.263 121.075 119.800 0.021 0.000 2.124 81 Q HA -0.251 4.088 4.340 -0.001 0.000 0.202 81 Q C 1.979 177.925 176.000 -0.091 0.000 0.977 81 Q CA 1.771 57.574 55.803 0.000 0.000 0.850 81 Q CB -0.182 28.558 28.738 0.003 0.000 0.901 81 Q HN 0.460 nan 8.270 nan 0.000 0.429 82 E N -0.894 119.223 120.200 -0.139 0.000 2.051 82 E HA -0.203 4.147 4.350 -0.001 0.000 0.192 82 E C 1.762 178.158 176.600 -0.339 0.000 0.991 82 E CA 1.071 57.349 56.400 -0.204 0.000 0.799 82 E CB -0.252 29.326 29.700 -0.202 0.000 0.748 82 E HN 0.465 nan 8.360 nan 0.000 0.449 83 A N 1.557 124.106 122.820 -0.452 0.000 1.902 83 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 83 A C 2.116 179.162 177.584 -0.897 0.000 1.181 83 A CA 1.824 53.384 52.037 -0.796 0.000 0.623 83 A CB -0.535 17.967 19.000 -0.829 0.000 0.818 83 A HN 0.228 nan 8.150 nan 0.000 0.443 84 K N -0.058 119.937 120.400 -0.674 0.000 2.063 84 K HA -0.219 4.100 4.320 -0.001 0.000 0.208 84 K C 1.895 178.430 176.600 -0.107 0.000 1.048 84 K CA 1.839 57.972 56.287 -0.257 0.000 0.928 84 K CB -0.192 32.390 32.500 0.136 0.000 0.713 84 K HN 0.686 nan 8.250 nan 0.000 0.442 85 E N 0.037 120.152 120.200 -0.141 0.000 2.028 85 E HA -0.149 4.201 4.350 -0.001 0.000 0.191 85 E C 2.112 178.638 176.600 -0.124 0.000 0.988 85 E CA 1.287 57.633 56.400 -0.089 0.000 0.799 85 E CB -0.090 29.555 29.700 -0.092 0.000 0.755 85 E HN 0.068 nan 8.360 nan 0.000 0.447 86 V N 1.011 120.764 119.914 -0.268 0.000 2.282 86 V HA -0.299 3.820 4.120 -0.001 0.000 0.249 86 V C 2.028 177.996 176.094 -0.210 0.000 1.057 86 V CA 1.924 64.028 62.300 -0.327 0.000 1.032 86 V CB -0.685 30.799 31.823 -0.566 0.000 0.645 86 V HN 0.321 nan 8.190 nan 0.000 0.447 87 Y N -0.498 119.757 120.300 -0.075 0.000 2.242 87 Y HA -0.217 4.332 4.550 -0.001 0.000 0.291 87 Y C 2.749 178.792 175.900 0.238 0.000 1.137 87 Y CA 1.251 59.432 58.100 0.135 0.000 1.181 87 Y CB -0.194 38.388 38.460 0.203 0.000 0.989 87 Y HN 0.118 nan 8.280 nan 0.000 0.527 88 R N 1.355 122.026 120.500 0.285 0.000 2.103 88 R HA -0.225 4.114 4.340 -0.001 0.000 0.242 88 R C 1.966 178.376 176.300 0.183 0.000 1.142 88 R CA 2.158 58.397 56.100 0.230 0.000 0.960 88 R CB -0.534 29.853 30.300 0.144 0.000 0.858 88 R HN 0.492 nan 8.270 nan 0.000 0.439 89 E N -1.338 118.935 120.200 0.121 0.000 2.107 89 E HA -0.211 4.139 4.350 -0.001 0.000 0.191 89 E C 1.858 178.515 176.600 0.094 0.000 0.982 89 E CA 0.801 57.249 56.400 0.081 0.000 0.809 89 E CB -0.302 29.416 29.700 0.029 0.000 0.756 89 E HN 0.621 nan 8.360 nan 0.000 0.459 90 H N -1.124 117.928 119.070 -0.030 0.000 2.353 90 H HA -0.117 4.438 4.556 -0.001 0.000 0.300 90 H C 1.117 176.302 175.328 -0.239 0.000 1.090 90 H CA 1.597 57.536 56.048 -0.182 0.000 1.327 90 H CB 0.087 29.677 29.762 -0.286 0.000 1.383 90 H HN 0.252 nan 8.280 nan 0.000 0.508 91 F N 0.241 120.242 119.950 0.085 0.000 2.727 91 F HA 0.090 4.617 4.527 -0.001 0.000 0.302 91 F C 0.780 176.592 175.800 0.020 0.000 1.097 91 F CA -0.187 57.815 58.000 0.004 0.000 1.330 91 F CB 0.532 39.568 39.000 0.060 0.000 1.084 91 F HN -0.001 nan 8.300 nan 0.000 0.578 92 Q N 1.421 121.332 119.800 0.185 0.000 2.475 92 Q HA -0.258 4.081 4.340 -0.001 0.000 0.280 92 Q C -1.032 175.051 176.000 0.138 0.000 1.234 92 Q CA 1.376 57.254 55.803 0.124 0.000 0.873 92 Q CB -1.640 27.143 28.738 0.075 0.000 1.256 92 Q HN 0.616 nan 8.270 nan 0.000 0.475 93 D N -1.177 119.334 120.400 0.185 0.000 2.720 93 D HA 0.102 4.742 4.640 -0.001 0.000 0.239 93 D C -1.742 174.665 176.300 0.179 0.000 1.218 93 D CA -0.510 53.578 54.000 0.147 0.000 0.748 93 D CB 0.876 41.742 40.800 0.111 0.000 1.387 93 D HN -0.016 nan 8.370 nan 0.000 0.438 94 D N 2.493 122.980 120.400 0.145 0.000 2.422 94 D HA 0.238 4.878 4.640 -0.001 0.000 0.227 94 D C -0.192 176.202 176.300 0.155 0.000 1.190 94 D CA -0.042 54.064 54.000 0.177 0.000 0.905 94 D CB 0.646 41.536 40.800 0.150 0.000 1.034 94 D HN 0.129 nan 8.370 nan 0.000 0.507 95 V N 5.318 125.333 119.914 0.168 0.000 2.991 95 V HA 0.150 4.269 4.120 -0.001 0.000 0.355 95 V C -0.065 176.180 176.094 0.251 0.000 1.384 95 V CA -0.661 61.701 62.300 0.103 0.000 1.171 95 V CB -0.509 31.217 31.823 -0.161 0.000 1.190 95 V HN 0.340 nan 8.190 nan 0.000 0.540 96 F N 2.329 122.365 119.950 0.143 0.000 2.410 96 F HA 0.560 5.087 4.527 -0.001 0.000 0.349 96 F C 0.569 176.343 175.800 -0.044 0.000 1.117 96 F CA -1.368 56.705 58.000 0.122 0.000 1.104 96 F CB 0.993 40.150 39.000 0.261 0.000 1.122 96 F HN 0.103 nan 8.300 nan 0.000 0.483 97 N N 5.016 123.092 118.700 -1.040 0.000 2.892 97 N HA -0.054 4.686 4.740 -0.001 0.000 0.300 97 N C 1.145 175.937 175.510 -1.198 0.000 1.211 97 N CA 0.459 52.633 53.050 -1.459 0.000 1.158 97 N CB -0.273 36.818 38.487 -2.327 0.000 1.455 97 N HN 0.905 nan 8.380 nan 0.000 0.524 98 E N 2.069 121.753 120.200 -0.861 0.000 2.051 98 E HA -0.201 4.148 4.350 -0.001 0.000 0.192 98 E C 1.307 177.770 176.600 -0.229 0.000 0.991 98 E CA 1.046 57.160 56.400 -0.477 0.000 0.799 98 E CB 0.207 29.860 29.700 -0.077 0.000 0.748 98 E HN 0.533 nan 8.360 nan 0.000 0.449 99 R N -0.215 120.160 120.500 -0.207 0.000 2.091 99 R HA -0.100 4.240 4.340 -0.001 0.000 0.238 99 R C 2.572 178.809 176.300 -0.105 0.000 1.136 99 R CA 1.180 57.220 56.100 -0.100 0.000 0.959 99 R CB -0.622 29.631 30.300 -0.078 0.000 0.856 99 R HN 0.253 nan 8.270 nan 0.000 0.437 100 G N 0.226 108.837 108.800 -0.315 0.000 2.422 100 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.218 100 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.218 100 G C 0.853 175.656 174.900 -0.161 0.000 1.146 100 G CA 0.508 45.413 45.100 -0.325 0.000 0.769 100 G HN 0.396 nan 8.290 nan 0.000 0.547 101 W N 0.665 121.850 121.300 -0.192 0.000 2.518 101 W HA 0.139 4.798 4.660 -0.001 0.000 0.273 101 W C 2.442 178.987 176.519 0.045 0.000 1.247 101 W CA 0.133 57.455 57.345 -0.039 0.000 1.288 101 W CB 0.141 29.531 29.460 -0.117 0.000 1.107 101 W HN 0.091 nan 8.180 nan 0.000 0.586 102 N N -0.471 118.359 118.700 0.216 0.000 2.270 102 N HA -0.212 4.527 4.740 -0.001 0.000 0.181 102 N C 1.417 177.034 175.510 0.180 0.000 1.016 102 N CA 1.201 54.356 53.050 0.174 0.000 0.870 102 N CB -0.711 37.846 38.487 0.116 0.000 0.979 102 N HN 0.243 nan 8.380 nan 0.000 0.431 103 Y N 1.940 122.285 120.300 0.074 0.000 2.145 103 Y HA -0.105 4.444 4.550 -0.001 0.000 0.286 103 Y C 2.239 178.226 175.900 0.145 0.000 1.145 103 Y CA 1.426 59.576 58.100 0.082 0.000 1.148 103 Y CB -0.465 38.036 38.460 0.069 0.000 0.981 103 Y HN -0.050 nan 8.280 nan 0.000 0.507 104 I N -0.454 120.247 120.570 0.217 0.000 2.163 104 I HA -0.311 3.859 4.170 -0.001 0.000 0.243 104 I C 2.367 178.589 176.117 0.176 0.000 1.085 104 I CA 1.422 62.844 61.300 0.204 0.000 1.347 104 I CB -0.586 37.550 38.000 0.225 0.000 1.044 104 I HN 0.340 nan 8.210 nan 0.000 0.408 105 L N 0.969 122.300 121.223 0.180 0.000 2.012 105 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 105 L C 2.343 179.245 176.870 0.053 0.000 1.073 105 L CA 1.989 56.913 54.840 0.140 0.000 0.748 105 L CB -0.639 41.505 42.059 0.142 0.000 0.891 105 L HN 0.214 nan 8.230 nan 0.000 0.431 106 E N -1.016 119.180 120.200 -0.006 0.000 2.076 106 E HA -0.203 4.146 4.350 -0.001 0.000 0.190 106 E C 2.087 178.571 176.600 -0.192 0.000 0.979 106 E CA 0.846 57.203 56.400 -0.073 0.000 0.807 106 E CB 0.014 29.681 29.700 -0.055 0.000 0.761 106 E HN 0.263 nan 8.360 nan 0.000 0.454 107 K N 0.124 120.310 120.400 -0.355 0.000 2.076 107 K HA -0.073 4.247 4.320 -0.001 0.000 0.204 107 K C 0.550 176.717 176.600 -0.721 0.000 1.051 107 K CA 1.141 57.044 56.287 -0.639 0.000 0.949 107 K CB 0.141 31.975 32.500 -1.110 0.000 0.726 107 K HN 0.101 nan 8.250 nan 0.000 0.443 108 Y N 0.062 120.255 120.300 -0.179 0.000 2.706 108 Y HA 0.231 4.781 4.550 -0.001 0.000 0.255 108 Y C -0.436 175.424 175.900 -0.067 0.000 1.163 108 Y CA -0.745 57.287 58.100 -0.113 0.000 1.174 108 Y CB 0.261 38.689 38.460 -0.053 0.000 1.200 108 Y HN 0.082 nan 8.280 nan 0.000 0.544 109 D N 1.201 121.624 120.400 0.039 0.000 2.686 109 D HA -0.204 4.436 4.640 -0.001 0.000 0.235 109 D C 1.378 177.838 176.300 0.267 0.000 1.160 109 D CA 1.577 55.629 54.000 0.086 0.000 0.645 109 D CB -1.067 39.731 40.800 -0.004 0.000 1.039 109 D HN 0.774 nan 8.370 nan 0.000 0.423 110 G N -0.377 108.578 108.800 0.258 0.000 2.168 110 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.263 110 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.263 110 G C 0.257 175.340 174.900 0.305 0.000 0.977 110 G CA 0.492 45.754 45.100 0.270 0.000 0.659 110 G HN 0.722 nan 8.290 nan 0.000 0.533 111 H N -0.284 118.875 119.070 0.147 0.000 2.502 111 H HA 0.414 4.969 4.556 -0.001 0.000 0.327 111 H C 0.801 176.175 175.328 0.076 0.000 1.099 111 H CA -0.735 55.386 56.048 0.122 0.000 1.323 111 H CB 1.006 30.821 29.762 0.088 0.000 1.450 111 H HN 0.122 nan 8.280 nan 0.000 0.502 112 L N 5.818 127.159 121.223 0.198 0.000 2.418 112 L HA 0.109 4.448 4.340 -0.001 0.000 0.274 112 L C -1.830 175.026 176.870 -0.022 0.000 1.135 112 L CA -1.733 53.168 54.840 0.103 0.000 0.870 112 L CB 0.242 42.414 42.059 0.189 0.000 1.154 112 L HN 0.419 nan 8.230 nan 0.000 0.462 113 P HA 0.208 nan 4.420 nan 0.000 0.238 113 P C -0.747 176.448 177.300 -0.175 0.000 1.794 113 P CA 0.099 62.971 63.100 -0.380 0.000 1.088 113 P CB -0.227 31.026 31.700 -0.745 0.000 1.923 114 I N -2.103 118.468 120.570 0.002 0.000 2.994 114 I HA 0.662 4.832 4.170 -0.001 0.000 0.306 114 I C -1.080 175.150 176.117 0.187 0.000 1.195 114 I CA -1.561 59.785 61.300 0.077 0.000 1.001 114 I CB 3.181 41.237 38.000 0.094 0.000 1.244 114 I HN -0.077 nan 8.210 nan 0.000 0.437 115 E N 2.928 123.234 120.200 0.176 0.000 2.234 115 E HA 0.654 5.004 4.350 -0.001 0.000 0.266 115 E C -1.951 174.779 176.600 0.217 0.000 0.877 115 E CA -0.755 55.766 56.400 0.202 0.000 0.758 115 E CB 2.608 32.395 29.700 0.145 0.000 1.170 115 E HN 0.586 nan 8.360 nan 0.000 0.415 116 V N 4.629 124.697 119.914 0.257 0.000 2.448 116 V HA 0.431 4.551 4.120 -0.001 0.000 0.295 116 V C -0.444 175.773 176.094 0.205 0.000 1.025 116 V CA -0.786 61.644 62.300 0.217 0.000 0.859 116 V CB 1.665 33.583 31.823 0.159 0.000 0.988 116 V HN 0.619 nan 8.190 nan 0.000 0.431 117 K N 3.085 123.603 120.400 0.196 0.000 2.259 117 K HA 0.930 5.250 4.320 -0.001 0.000 0.252 117 K C -0.599 176.105 176.600 0.173 0.000 0.936 117 K CA -0.555 55.838 56.287 0.176 0.000 0.810 117 K CB 2.615 35.205 32.500 0.150 0.000 1.143 117 K HN 0.835 nan 8.250 nan 0.000 0.427 118 A N 1.004 123.907 122.820 0.139 0.000 2.609 118 A HA 0.543 4.862 4.320 -0.001 0.000 0.291 118 A C -0.735 176.832 177.584 -0.029 0.000 1.096 118 A CA -0.869 51.197 52.037 0.050 0.000 0.684 118 A CB 0.887 19.962 19.000 0.125 0.000 1.282 118 A HN 0.488 nan 8.150 nan 0.000 0.412 119 V N -0.845 118.937 119.914 -0.221 0.000 2.924 119 V HA 0.531 4.650 4.120 -0.001 0.000 0.305 119 V C -2.310 173.794 176.094 0.017 0.000 1.073 119 V CA -1.560 60.649 62.300 -0.152 0.000 1.098 119 V CB 0.011 31.704 31.823 -0.216 0.000 1.000 119 V HN 0.738 nan 8.190 nan 0.000 0.484 120 P HA 0.073 nan 4.420 nan 0.000 0.267 120 P C -0.214 176.945 177.300 -0.234 0.000 1.200 120 P CA 0.096 63.055 63.100 -0.235 0.000 0.772 120 P CB 0.312 31.902 31.700 -0.184 0.000 0.855 121 E N 1.239 121.104 120.200 -0.558 0.000 2.465 121 E HA 0.122 4.472 4.350 -0.001 0.000 0.260 121 E C 1.473 177.993 176.600 -0.132 0.000 0.980 121 E CA 1.316 57.630 56.400 -0.144 0.000 0.927 121 E CB -0.176 29.540 29.700 0.027 0.000 0.934 121 E HN 0.832 nan 8.360 nan 0.000 0.459 122 G N 3.000 111.792 108.800 -0.013 0.000 2.195 122 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.246 122 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.246 122 G C 0.448 175.323 174.900 -0.042 0.000 0.984 122 G CA 0.222 45.271 45.100 -0.085 0.000 0.633 122 G HN 0.471 nan 8.290 nan 0.000 0.525 123 S N -0.150 115.562 115.700 0.020 0.000 2.558 123 S HA 0.397 4.867 4.470 -0.001 0.000 0.288 123 S C 0.548 175.150 174.600 0.004 0.000 1.318 123 S CA 0.115 58.325 58.200 0.017 0.000 1.056 123 S CB 1.880 65.098 63.200 0.030 0.000 0.853 123 S HN 0.747 nan 8.310 nan 0.000 0.505 124 V N 5.418 125.305 119.914 -0.046 0.000 2.333 124 V HA 0.361 4.481 4.120 -0.001 0.000 0.274 124 V C -0.270 175.679 176.094 -0.242 0.000 1.028 124 V CA -0.440 61.810 62.300 -0.084 0.000 0.851 124 V CB 0.425 32.212 31.823 -0.060 0.000 1.000 124 V HN 0.636 nan 8.190 nan 0.000 0.456 125 I N 7.535 127.947 120.570 -0.263 0.000 2.509 125 I HA 0.495 4.665 4.170 -0.001 0.000 0.293 125 I C -2.249 173.677 176.117 -0.320 0.000 1.020 125 I CA -2.649 58.344 61.300 -0.512 0.000 1.088 125 I CB 2.310 40.092 38.000 -0.363 0.000 1.267 125 I HN 0.355 nan 8.210 nan 0.000 0.430 126 P HA 0.151 nan 4.420 nan 0.000 0.272 126 P C -0.168 177.092 177.300 -0.067 0.000 1.230 126 P CA -0.498 62.524 63.100 -0.130 0.000 0.788 126 P CB 0.762 32.425 31.700 -0.062 0.000 0.949 127 R N 0.276 120.772 120.500 -0.007 0.000 2.734 127 R HA 0.220 4.559 4.340 -0.001 0.000 0.266 127 R C 1.261 177.567 176.300 0.010 0.000 1.044 127 R CA 1.081 57.190 56.100 0.015 0.000 1.128 127 R CB -0.746 29.576 30.300 0.036 0.000 1.010 127 R HN 0.933 nan 8.270 nan 0.000 0.461 128 G N 1.544 110.353 108.800 0.015 0.000 2.160 128 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.244 128 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.244 128 G C -0.243 174.664 174.900 0.012 0.000 1.022 128 G CA -0.151 44.959 45.100 0.017 0.000 0.741 128 G HN 0.615 nan 8.290 nan 0.000 0.508 129 N N -0.843 117.862 118.700 0.008 0.000 2.240 129 N HA 0.476 5.216 4.740 -0.001 0.000 0.302 129 N C 0.027 175.540 175.510 0.005 0.000 1.106 129 N CA -0.382 52.664 53.050 -0.008 0.000 0.778 129 N CB 2.526 40.998 38.487 -0.026 0.000 1.431 129 N HN 0.260 nan 8.380 nan 0.000 0.479 130 V N 2.829 122.725 119.914 -0.030 0.000 2.599 130 V HA 0.048 4.168 4.120 -0.001 0.000 0.300 130 V C 0.877 176.954 176.094 -0.029 0.000 1.034 130 V CA 0.733 63.030 62.300 -0.005 0.000 1.115 130 V CB -0.081 31.688 31.823 -0.090 0.000 0.934 130 V HN 0.578 nan 8.190 nan 0.000 0.485 131 L N 6.375 127.590 121.223 -0.013 0.000 2.577 131 L HA 0.435 4.775 4.340 -0.001 0.000 0.225 131 L C 0.090 176.834 176.870 -0.209 0.000 1.053 131 L CA 0.229 54.958 54.840 -0.186 0.000 0.866 131 L CB 0.233 42.255 42.059 -0.061 0.000 1.132 131 L HN 0.773 nan 8.230 nan 0.000 0.486 132 F N -1.300 118.601 119.950 -0.083 0.000 2.703 132 F HA 0.625 5.152 4.527 -0.001 0.000 0.308 132 F C -0.821 175.017 175.800 0.063 0.000 1.126 132 F CA -1.045 56.930 58.000 -0.042 0.000 0.959 132 F CB 1.021 40.011 39.000 -0.016 0.000 1.297 132 F HN -0.167 nan 8.300 nan 0.000 0.441 133 T N 0.026 114.754 114.554 0.289 0.000 2.906 133 T HA 0.861 5.210 4.350 -0.001 0.000 0.295 133 T C -1.560 173.228 174.700 0.145 0.000 1.061 133 T CA -0.837 61.279 62.100 0.028 0.000 1.000 133 T CB 1.669 70.395 68.868 -0.237 0.000 1.103 133 T HN 0.960 nan 8.240 nan 0.000 0.486 134 V N 2.122 122.054 119.914 0.029 0.000 2.760 134 V HA 0.798 4.917 4.120 -0.001 0.000 0.309 134 V C -0.664 175.468 176.094 0.064 0.000 1.077 134 V CA -0.885 61.508 62.300 0.154 0.000 0.910 134 V CB 1.477 33.515 31.823 0.359 0.000 1.008 134 V HN 1.211 nan 8.190 nan 0.000 0.424 135 E N 2.654 122.925 120.200 0.118 0.000 2.390 135 E HA 0.409 4.759 4.350 -0.001 0.000 0.280 135 E C -1.565 175.094 176.600 0.098 0.000 0.992 135 E CA -1.031 55.458 56.400 0.148 0.000 0.790 135 E CB 1.935 31.798 29.700 0.271 0.000 1.248 135 E HN 0.624 nan 8.360 nan 0.000 0.447 136 N N 0.795 119.522 118.700 0.046 0.000 2.525 136 N HA 0.037 4.777 4.740 -0.001 0.000 0.271 136 N C 0.509 176.019 175.510 0.000 0.000 1.194 136 N CA 0.170 53.194 53.050 -0.044 0.000 0.964 136 N CB 1.397 39.797 38.487 -0.146 0.000 1.126 136 N HN 0.696 nan 8.380 nan 0.000 0.452 137 T N -3.855 110.677 114.554 -0.036 0.000 3.040 137 T HA 0.049 4.398 4.350 -0.001 0.000 0.250 137 T C -0.051 174.658 174.700 0.015 0.000 1.058 137 T CA -0.059 62.043 62.100 0.003 0.000 0.988 137 T CB 0.056 68.919 68.868 -0.009 0.000 0.993 137 T HN 0.568 nan 8.240 nan 0.000 0.519 138 D N 1.755 122.145 120.400 -0.017 0.000 2.629 138 D HA 0.300 4.939 4.640 -0.001 0.000 0.250 138 D C -1.893 174.421 176.300 0.024 0.000 1.126 138 D CA -2.373 51.664 54.000 0.063 0.000 0.852 138 D CB 2.839 43.732 40.800 0.154 0.000 1.335 138 D HN -0.140 nan 8.370 nan 0.000 0.518 139 P HA -0.153 nan 4.420 nan 0.000 0.218 139 P C 0.785 178.131 177.300 0.078 0.000 1.146 139 P CA 0.904 64.034 63.100 0.050 0.000 0.813 139 P CB 0.597 32.323 31.700 0.043 0.000 0.778 140 E N -0.662 119.541 120.200 0.006 0.000 2.268 140 E HA -0.079 4.271 4.350 -0.001 0.000 0.195 140 E C 0.983 177.526 176.600 -0.094 0.000 0.995 140 E CA 0.771 57.131 56.400 -0.067 0.000 0.836 140 E CB -0.431 28.995 29.700 -0.456 0.000 0.763 140 E HN 0.343 nan 8.360 nan 0.000 0.491 141 C N 1.750 120.891 119.300 -0.266 0.000 2.395 141 C HA 0.170 4.629 4.460 -0.001 0.000 0.315 141 C C 1.712 176.144 174.990 -0.931 0.000 1.399 141 C CA -1.108 57.407 59.018 -0.838 0.000 1.788 141 C CB -2.272 25.026 27.740 -0.738 0.000 2.564 141 C HN 0.447 nan 8.230 nan 0.000 0.552 142 Y N -0.034 120.011 120.300 -0.426 0.000 2.256 142 Y HA -0.177 4.373 4.550 -0.001 0.000 0.288 142 Y C 2.148 177.844 175.900 -0.340 0.000 1.155 142 Y CA 1.355 59.259 58.100 -0.326 0.000 1.203 142 Y CB -0.904 37.398 38.460 -0.263 0.000 0.980 142 Y HN 0.637 nan 8.280 nan 0.000 0.530 143 W N 0.421 121.194 121.300 -0.878 0.000 2.800 143 W HA 0.074 4.733 4.660 -0.001 0.000 0.249 143 W C 1.448 177.932 176.519 -0.058 0.000 1.294 143 W CA 0.053 57.179 57.345 -0.365 0.000 1.402 143 W CB -1.036 28.185 29.460 -0.398 0.000 1.126 143 W HN 0.233 nan 8.180 nan 0.000 0.652 144 L N 1.585 122.242 121.223 -0.943 0.000 2.093 144 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 144 L C 2.515 179.346 176.870 -0.065 0.000 1.085 144 L CA 1.963 56.396 54.840 -0.680 0.000 0.755 144 L CB -0.613 40.858 42.059 -0.978 0.000 0.904 144 L HN -0.081 nan 8.230 nan 0.000 0.435 145 T N -0.478 114.066 114.554 -0.015 0.000 2.684 145 T HA -0.217 4.132 4.350 -0.001 0.000 0.267 145 T C 1.548 176.430 174.700 0.303 0.000 1.036 145 T CA 1.934 64.133 62.100 0.165 0.000 1.148 145 T CB -0.414 68.563 68.868 0.181 0.000 0.863 145 T HN 0.484 nan 8.240 nan 0.000 0.436 146 N N -0.239 118.684 118.700 0.371 0.000 2.188 146 N HA -0.108 4.631 4.740 -0.001 0.000 0.184 146 N C 1.741 177.446 175.510 0.326 0.000 1.018 146 N CA 0.778 54.086 53.050 0.430 0.000 0.858 146 N CB -0.073 38.797 38.487 0.637 0.000 0.989 146 N HN 0.431 nan 8.380 nan 0.000 0.426 147 W N 3.242 124.661 121.300 0.199 0.000 2.333 147 W HA -0.115 4.545 4.660 -0.001 0.000 0.316 147 W C 1.779 178.361 176.519 0.106 0.000 1.215 147 W CA 1.180 58.635 57.345 0.184 0.000 1.278 147 W CB -0.261 29.413 29.460 0.356 0.000 1.154 147 W HN 0.018 nan 8.180 nan 0.000 0.486 148 I N -0.882 119.945 120.570 0.428 0.000 3.444 148 I HA -0.042 4.128 4.170 -0.001 0.000 0.287 148 I C 1.944 178.074 176.117 0.022 0.000 1.302 148 I CA 1.141 62.585 61.300 0.240 0.000 1.368 148 I CB -0.788 37.309 38.000 0.162 0.000 1.048 148 I HN 0.023 nan 8.210 nan 0.000 0.487 149 E N 2.189 122.348 120.200 -0.068 0.000 2.049 149 E HA -0.236 4.114 4.350 -0.001 0.000 0.198 149 E C 1.868 178.285 176.600 -0.306 0.000 1.007 149 E CA 2.608 58.741 56.400 -0.446 0.000 0.809 149 E CB -0.106 29.370 29.700 -0.374 0.000 0.749 149 E HN 0.575 nan 8.360 nan 0.000 0.450 150 T N 1.418 115.883 114.554 -0.149 0.000 2.635 150 T HA -0.226 4.124 4.350 -0.001 0.000 0.267 150 T C 1.903 176.577 174.700 -0.043 0.000 1.040 150 T CA 1.605 63.655 62.100 -0.082 0.000 1.156 150 T CB -0.392 68.418 68.868 -0.097 0.000 0.863 150 T HN 0.201 nan 8.240 nan 0.000 0.430 151 I N 0.779 121.322 120.570 -0.044 0.000 2.226 151 I HA -0.049 4.121 4.170 -0.001 0.000 0.245 151 I C 2.048 178.133 176.117 -0.053 0.000 1.100 151 I CA 1.208 62.473 61.300 -0.057 0.000 1.374 151 I CB -0.349 37.621 38.000 -0.050 0.000 1.057 151 I HN 0.216 nan 8.210 nan 0.000 0.413 152 L N -1.105 120.082 121.223 -0.059 0.000 2.109 152 L HA -0.130 4.210 4.340 -0.001 0.000 0.207 152 L C 2.536 179.472 176.870 0.111 0.000 1.086 152 L CA 0.820 55.640 54.840 -0.032 0.000 0.760 152 L CB -0.758 41.313 42.059 0.019 0.000 0.910 152 L HN 0.118 nan 8.230 nan 0.000 0.437 153 V N -0.040 119.953 119.914 0.133 0.000 2.867 153 V HA -0.257 3.863 4.120 -0.001 0.000 0.260 153 V C 2.182 178.559 176.094 0.472 0.000 1.099 153 V CA 1.541 64.074 62.300 0.389 0.000 1.122 153 V CB -0.320 31.666 31.823 0.272 0.000 0.708 153 V HN 0.537 nan 8.190 nan 0.000 0.490 154 Q N -0.020 119.935 119.800 0.258 0.000 2.541 154 Q HA -0.094 4.246 4.340 -0.001 0.000 0.215 154 Q C 2.127 178.093 176.000 -0.056 0.000 0.977 154 Q CA 1.194 57.094 55.803 0.163 0.000 0.934 154 Q CB -0.155 28.612 28.738 0.049 0.000 0.988 154 Q HN 0.881 nan 8.270 nan 0.000 0.521 155 S N 0.384 116.089 115.700 0.008 0.000 2.507 155 S HA -0.132 4.338 4.470 -0.001 0.000 0.235 155 S C 1.549 176.119 174.600 -0.051 0.000 0.988 155 S CA 0.296 58.415 58.200 -0.135 0.000 0.944 155 S CB -0.724 62.332 63.200 -0.240 0.000 0.762 155 S HN 0.687 nan 8.310 nan 0.000 0.526 156 W N 0.986 122.407 121.300 0.201 0.000 2.342 156 W HA -0.244 4.415 4.660 -0.001 0.000 0.297 156 W C 1.810 178.449 176.519 0.200 0.000 1.213 156 W CA 0.871 58.407 57.345 0.318 0.000 1.251 156 W CB -1.144 28.535 29.460 0.365 0.000 1.136 156 W HN 0.364 nan 8.180 nan 0.000 0.526 157 Y N 4.234 123.819 120.300 -1.191 0.000 2.089 157 Y HA -0.133 4.417 4.550 -0.001 0.000 0.282 157 Y C -0.098 175.530 175.900 -0.453 0.000 1.139 157 Y CA 2.336 59.674 58.100 -1.270 0.000 1.123 157 Y CB -1.921 35.688 38.460 -1.419 0.000 0.980 157 Y HN -0.206 nan 8.280 nan 0.000 0.493 158 P HA -0.152 nan 4.420 nan 0.000 0.221 158 P C 1.743 178.937 177.300 -0.177 0.000 1.150 158 P CA 1.820 64.695 63.100 -0.374 0.000 0.800 158 P CB -0.114 31.400 31.700 -0.309 0.000 0.787 159 I N -0.052 120.440 120.570 -0.130 0.000 2.179 159 I HA -0.194 3.976 4.170 -0.001 0.000 0.242 159 I C 2.328 178.457 176.117 0.019 0.000 1.088 159 I CA 1.779 63.083 61.300 0.006 0.000 1.357 159 I CB -1.177 36.910 38.000 0.145 0.000 1.051 159 I HN -0.020 nan 8.210 nan 0.000 0.409 160 T N 0.336 114.905 114.554 0.026 0.000 2.777 160 T HA -0.111 4.239 4.350 -0.001 0.000 0.266 160 T C 1.998 176.652 174.700 -0.077 0.000 1.040 160 T CA 1.156 63.271 62.100 0.025 0.000 1.141 160 T CB -0.248 68.750 68.868 0.217 0.000 0.868 160 T HN 0.092 nan 8.240 nan 0.000 0.444 161 V N 1.734 121.515 119.914 -0.221 0.000 2.307 161 V HA -0.140 3.979 4.120 -0.001 0.000 0.245 161 V C 2.913 178.956 176.094 -0.086 0.000 1.045 161 V CA 1.685 63.861 62.300 -0.206 0.000 1.024 161 V CB -1.191 30.387 31.823 -0.409 0.000 0.651 161 V HN 0.521 nan 8.190 nan 0.000 0.449 162 A N -0.404 122.362 122.820 -0.090 0.000 1.972 162 A HA -0.209 4.110 4.320 -0.001 0.000 0.219 162 A C 2.376 179.939 177.584 -0.034 0.000 1.169 162 A CA 2.459 54.446 52.037 -0.083 0.000 0.635 162 A CB -0.820 18.121 19.000 -0.099 0.000 0.810 162 A HN 0.523 nan 8.150 nan 0.000 0.446 163 T N 0.044 114.599 114.554 0.001 0.000 2.732 163 T HA -0.124 4.225 4.350 -0.001 0.000 0.261 163 T C 2.011 176.788 174.700 0.128 0.000 1.040 163 T CA 1.160 63.292 62.100 0.055 0.000 1.145 163 T CB -0.402 68.497 68.868 0.052 0.000 0.866 163 T HN 0.648 nan 8.240 nan 0.000 0.427 164 N N 0.783 119.550 118.700 0.112 0.000 2.166 164 N HA -0.120 4.619 4.740 -0.001 0.000 0.186 164 N C 2.120 177.743 175.510 0.189 0.000 1.019 164 N CA 1.379 54.568 53.050 0.231 0.000 0.856 164 N CB -0.179 38.394 38.487 0.143 0.000 0.993 164 N HN 0.257 nan 8.380 nan 0.000 0.426 165 S N 0.734 116.520 115.700 0.144 0.000 2.356 165 S HA -0.105 4.364 4.470 -0.001 0.000 0.223 165 S C 2.043 176.760 174.600 0.195 0.000 1.032 165 S CA 0.945 59.270 58.200 0.208 0.000 1.005 165 S CB -0.210 63.105 63.200 0.191 0.000 0.867 165 S HN 0.409 nan 8.310 nan 0.000 0.449 166 R N 0.495 121.034 120.500 0.065 0.000 2.096 166 R HA -0.043 4.297 4.340 -0.001 0.000 0.235 166 R C 2.156 178.474 176.300 0.031 0.000 1.127 166 R CA 1.532 57.621 56.100 -0.018 0.000 0.968 166 R CB -0.188 30.077 30.300 -0.058 0.000 0.861 166 R HN 0.341 nan 8.270 nan 0.000 0.440 167 E N 0.772 121.022 120.200 0.084 0.000 2.077 167 E HA -0.231 4.119 4.350 -0.001 0.000 0.193 167 E C 2.005 178.638 176.600 0.055 0.000 0.989 167 E CA 1.389 57.824 56.400 0.058 0.000 0.800 167 E CB -0.159 29.583 29.700 0.070 0.000 0.746 167 E HN 0.543 nan 8.360 nan 0.000 0.452 168 Q N 0.395 120.257 119.800 0.103 0.000 2.124 168 Q HA -0.130 4.210 4.340 -0.001 0.000 0.202 168 Q C 2.194 178.289 176.000 0.158 0.000 0.977 168 Q CA 1.180 57.040 55.803 0.096 0.000 0.850 168 Q CB -0.107 28.692 28.738 0.103 0.000 0.901 168 Q HN 0.115 nan 8.270 nan 0.000 0.429 169 K N 1.161 121.693 120.400 0.221 0.000 2.097 169 K HA -0.157 4.163 4.320 -0.001 0.000 0.206 169 K C 1.742 178.368 176.600 0.043 0.000 1.049 169 K CA 1.091 57.472 56.287 0.158 0.000 0.933 169 K CB 0.166 32.533 32.500 -0.221 0.000 0.717 169 K HN 0.025 nan 8.250 nan 0.000 0.442 170 K N 0.405 120.817 120.400 0.019 0.000 2.057 170 K HA -0.100 4.220 4.320 -0.001 0.000 0.207 170 K C 2.065 178.695 176.600 0.050 0.000 1.049 170 K CA 1.466 57.759 56.287 0.010 0.000 0.931 170 K CB -0.104 32.395 32.500 -0.002 0.000 0.714 170 K HN 0.175 nan 8.250 nan 0.000 0.440 171 I N 1.120 121.729 120.570 0.064 0.000 2.226 171 I HA -0.289 3.881 4.170 -0.001 0.000 0.245 171 I C 2.162 178.375 176.117 0.159 0.000 1.100 171 I CA 1.207 62.571 61.300 0.107 0.000 1.374 171 I CB -0.229 37.778 38.000 0.012 0.000 1.057 171 I HN 0.117 nan 8.210 nan 0.000 0.413 172 L N 0.383 121.668 121.223 0.103 0.000 2.093 172 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 172 L C 2.828 179.780 176.870 0.138 0.000 1.085 172 L CA 1.220 56.137 54.840 0.129 0.000 0.755 172 L CB -0.685 41.478 42.059 0.174 0.000 0.904 172 L HN 0.239 nan 8.230 nan 0.000 0.435 173 A N 0.156 123.029 122.820 0.088 0.000 1.898 173 A HA -0.235 4.085 4.320 -0.001 0.000 0.216 173 A C 2.387 179.992 177.584 0.036 0.000 1.181 173 A CA 1.812 53.874 52.037 0.041 0.000 0.620 173 A CB -0.400 18.595 19.000 -0.007 0.000 0.819 173 A HN 0.331 nan 8.150 nan 0.000 0.442 174 K N -1.351 119.078 120.400 0.049 0.000 1.991 174 K HA -0.219 4.101 4.320 -0.001 0.000 0.212 174 K C 1.821 178.362 176.600 -0.097 0.000 1.049 174 K CA 2.123 58.386 56.287 -0.040 0.000 0.932 174 K CB -0.432 32.032 32.500 -0.060 0.000 0.717 174 K HN 0.485 nan 8.250 nan 0.000 0.441 175 Y N 0.927 121.211 120.300 -0.026 0.000 2.314 175 Y HA -0.101 4.449 4.550 -0.001 0.000 0.293 175 Y C 2.141 178.005 175.900 -0.060 0.000 1.129 175 Y CA 0.880 58.955 58.100 -0.041 0.000 1.201 175 Y CB -0.194 38.255 38.460 -0.019 0.000 0.999 175 Y HN 0.116 nan 8.280 nan 0.000 0.541 176 L N -0.767 120.528 121.223 0.120 0.000 2.046 176 L HA -0.211 4.128 4.340 -0.001 0.000 0.208 176 L C 2.257 179.124 176.870 -0.005 0.000 1.077 176 L CA 1.100 55.975 54.840 0.059 0.000 0.747 176 L CB -0.323 41.781 42.059 0.075 0.000 0.896 176 L HN 0.287 nan 8.230 nan 0.000 0.432 177 L N 0.160 121.372 121.223 -0.017 0.000 1.976 177 L HA -0.246 4.094 4.340 -0.001 0.000 0.209 177 L C 2.383 179.212 176.870 -0.069 0.000 1.071 177 L CA 1.902 56.719 54.840 -0.039 0.000 0.746 177 L CB -0.558 41.475 42.059 -0.043 0.000 0.890 177 L HN 0.252 nan 8.230 nan 0.000 0.432 178 E N -1.423 118.712 120.200 -0.108 0.000 2.267 178 E HA -0.182 4.168 4.350 -0.001 0.000 0.197 178 E C 1.617 178.088 176.600 -0.216 0.000 0.998 178 E CA 1.549 57.869 56.400 -0.133 0.000 0.830 178 E CB -0.108 29.482 29.700 -0.183 0.000 0.751 178 E HN 0.570 nan 8.360 nan 0.000 0.491 179 T N -0.792 113.576 114.554 -0.309 0.000 3.015 179 T HA -0.009 4.340 4.350 -0.001 0.000 0.250 179 T C 1.841 176.404 174.700 -0.229 0.000 1.057 179 T CA 0.858 62.594 62.100 -0.607 0.000 1.066 179 T CB 0.330 68.828 68.868 -0.617 0.000 0.959 179 T HN 0.173 nan 8.240 nan 0.000 0.488 180 S N -0.393 115.252 115.700 -0.092 0.000 2.589 180 S HA 0.469 4.939 4.470 -0.001 0.000 0.235 180 S C 1.816 176.418 174.600 0.002 0.000 1.051 180 S CA 0.652 58.844 58.200 -0.013 0.000 0.978 180 S CB 0.389 63.589 63.200 0.001 0.000 0.929 180 S HN 0.557 nan 8.310 nan 0.000 0.523 181 G N 2.376 111.169 108.800 -0.011 0.000 2.176 181 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.253 181 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.253 181 G C -0.069 174.829 174.900 -0.004 0.000 0.979 181 G CA 0.324 45.423 45.100 -0.002 0.000 0.641 181 G HN 0.956 nan 8.290 nan 0.000 0.530 182 N N -1.200 117.497 118.700 -0.004 0.000 3.316 182 N HA 0.608 5.347 4.740 -0.001 0.000 0.300 182 N C 0.148 175.657 175.510 -0.002 0.000 1.567 182 N CA -0.779 52.269 53.050 -0.003 0.000 0.821 182 N CB 0.777 39.265 38.487 0.003 0.000 1.748 182 N HN 0.152 nan 8.380 nan 0.000 0.603 183 L N -0.325 120.897 121.223 -0.003 0.000 3.229 183 L HA 0.280 4.620 4.340 -0.001 0.000 0.286 183 L C -0.687 176.185 176.870 0.004 0.000 1.239 183 L CA -0.405 54.434 54.840 -0.003 0.000 1.035 183 L CB 0.073 42.118 42.059 -0.023 0.000 1.408 183 L HN 0.347 nan 8.230 nan 0.000 0.593 184 D N 1.624 122.035 120.400 0.017 0.000 2.488 184 D HA 0.140 4.780 4.640 -0.001 0.000 0.238 184 D C 1.312 177.656 176.300 0.073 0.000 1.138 184 D CA 1.444 55.466 54.000 0.037 0.000 0.873 184 D CB 1.326 42.149 40.800 0.038 0.000 1.183 184 D HN 0.353 nan 8.370 nan 0.000 0.458 185 G N 1.996 110.865 108.800 0.115 0.000 2.162 185 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.260 185 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.260 185 G C 1.007 175.973 174.900 0.110 0.000 0.976 185 G CA 0.377 45.623 45.100 0.243 0.000 0.655 185 G HN 0.553 nan 8.290 nan 0.000 0.533 186 L N 0.067 121.291 121.223 0.002 0.000 2.043 186 L HA -0.117 4.223 4.340 -0.001 0.000 0.212 186 L C 2.669 179.531 176.870 -0.013 0.000 1.075 186 L CA 2.778 57.626 54.840 0.013 0.000 0.752 186 L CB -0.238 41.790 42.059 -0.052 0.000 0.891 186 L HN 0.492 nan 8.230 nan 0.000 0.432 187 E N -0.881 119.141 120.200 -0.296 0.000 2.396 187 E HA -0.219 4.131 4.350 -0.001 0.000 0.200 187 E C 0.622 177.077 176.600 -0.242 0.000 1.023 187 E CA 1.144 57.301 56.400 -0.405 0.000 0.857 187 E CB -0.235 29.045 29.700 -0.701 0.000 0.775 187 E HN 0.675 nan 8.360 nan 0.000 0.525 188 Y N -0.772 119.691 120.300 0.272 0.000 2.660 188 Y HA 0.314 4.863 4.550 -0.001 0.000 0.254 188 Y C 1.335 177.382 175.900 0.246 0.000 1.176 188 Y CA -0.539 57.740 58.100 0.300 0.000 1.195 188 Y CB 0.609 39.190 38.460 0.201 0.000 1.190 188 Y HN -0.162 nan 8.280 nan 0.000 0.535 189 K N 0.759 121.357 120.400 0.330 0.000 2.305 189 K HA 0.202 4.522 4.320 -0.001 0.000 0.199 189 K C 0.008 176.676 176.600 0.114 0.000 1.047 189 K CA 0.439 56.879 56.287 0.254 0.000 0.976 189 K CB 0.715 33.402 32.500 0.312 0.000 0.765 189 K HN 0.297 nan 8.250 nan 0.000 0.474 190 L N 1.370 122.434 121.223 -0.265 0.000 2.372 190 L HA 0.273 4.612 4.340 -0.001 0.000 0.274 190 L C -1.137 175.505 176.870 -0.381 0.000 0.988 190 L CA -0.549 54.002 54.840 -0.481 0.000 0.833 190 L CB 1.512 42.893 42.059 -1.129 0.000 1.236 190 L HN 0.090 nan 8.230 nan 0.000 0.410 191 H N 3.071 121.920 119.070 -0.369 0.000 2.458 191 H HA 0.185 4.741 4.556 -0.001 0.000 0.330 191 H C -1.257 173.570 175.328 -0.836 0.000 1.111 191 H CA -0.363 55.338 56.048 -0.579 0.000 1.245 191 H CB 2.094 31.376 29.762 -0.800 0.000 1.456 191 H HN 0.599 nan 8.280 nan 0.000 0.488 192 D N 3.928 123.782 120.400 -0.909 0.000 2.365 192 D HA 0.039 4.679 4.640 -0.001 0.000 0.237 192 D C -0.463 175.568 176.300 -0.449 0.000 1.190 192 D CA -0.056 53.484 54.000 -0.767 0.000 0.867 192 D CB -0.416 39.892 40.800 -0.819 0.000 1.050 192 D HN 0.386 nan 8.370 nan 0.000 0.491 193 F N 1.906 121.817 119.950 -0.064 0.000 2.772 193 F HA 0.310 4.837 4.527 -0.001 0.000 0.302 193 F C 1.924 177.731 175.800 0.011 0.000 1.136 193 F CA -0.773 57.231 58.000 0.007 0.000 1.322 193 F CB 1.250 40.252 39.000 0.002 0.000 0.967 193 F HN 0.552 nan 8.300 nan 0.000 0.513 194 G N -1.047 107.823 108.800 0.115 0.000 2.985 194 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.209 194 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.209 194 G C 1.229 176.231 174.900 0.169 0.000 1.165 194 G CA -0.028 45.137 45.100 0.109 0.000 0.776 194 G HN 0.465 nan 8.290 nan 0.000 0.541 195 Y N 1.148 121.475 120.300 0.045 0.000 2.081 195 Y HA -0.268 4.282 4.550 -0.001 0.000 0.280 195 Y C 3.038 178.955 175.900 0.029 0.000 1.163 195 Y CA 1.261 59.380 58.100 0.032 0.000 1.135 195 Y CB 0.174 38.655 38.460 0.036 0.000 0.970 195 Y HN 0.142 nan 8.280 nan 0.000 0.498 196 R N -0.731 119.876 120.500 0.179 0.000 2.235 196 R HA -0.082 4.257 4.340 -0.001 0.000 0.213 196 R C 2.151 178.490 176.300 0.066 0.000 1.059 196 R CA 0.792 56.923 56.100 0.053 0.000 0.997 196 R CB -0.331 29.974 30.300 0.008 0.000 0.884 196 R HN 0.362 nan 8.270 nan 0.000 0.462 197 G N 0.660 109.517 108.800 0.095 0.000 2.939 197 G HA2 0.053 4.012 3.960 -0.001 0.000 0.210 197 G HA3 0.053 4.012 3.960 -0.001 0.000 0.210 197 G C 0.656 175.603 174.900 0.079 0.000 1.160 197 G CA 0.066 45.212 45.100 0.077 0.000 0.770 197 G HN 0.147 nan 8.290 nan 0.000 0.543 198 V N -1.076 118.896 119.914 0.096 0.000 3.295 198 V HA 0.565 4.685 4.120 -0.001 0.000 0.308 198 V C 1.450 177.573 176.094 0.047 0.000 1.068 198 V CA 0.361 62.704 62.300 0.072 0.000 1.062 198 V CB 1.331 33.199 31.823 0.076 0.000 1.162 198 V HN 0.153 nan 8.190 nan 0.000 0.456 199 S N -0.138 115.567 115.700 0.008 0.000 2.527 199 S HA 0.213 4.682 4.470 -0.001 0.000 0.222 199 S C 0.742 175.346 174.600 0.007 0.000 0.985 199 S CA 0.351 58.552 58.200 0.001 0.000 0.921 199 S CB -0.735 62.453 63.200 -0.020 0.000 0.772 199 S HN 1.876 nan 8.310 nan 0.000 0.529 200 S N -1.177 114.533 115.700 0.016 0.000 2.615 200 S HA 0.400 4.870 4.470 -0.001 0.000 0.268 200 S C -0.034 174.611 174.600 0.075 0.000 1.146 200 S CA -0.844 57.377 58.200 0.035 0.000 0.818 200 S CB 0.862 64.069 63.200 0.011 0.000 1.111 200 S HN -0.088 nan 8.310 nan 0.000 0.465 201 Q N 1.053 120.909 119.800 0.093 0.000 2.046 201 Q HA -0.086 4.254 4.340 -0.001 0.000 0.200 201 Q C 1.867 177.909 176.000 0.070 0.000 0.975 201 Q CA 2.137 58.021 55.803 0.136 0.000 0.836 201 Q CB -0.581 28.230 28.738 0.122 0.000 0.896 201 Q HN 0.929 nan 8.270 nan 0.000 0.428 202 E N -0.136 120.094 120.200 0.050 0.000 2.058 202 E HA -0.157 4.192 4.350 -0.001 0.000 0.194 202 E C 1.722 178.309 176.600 -0.021 0.000 0.997 202 E CA 1.598 58.018 56.400 0.034 0.000 0.801 202 E CB 0.185 29.926 29.700 0.068 0.000 0.746 202 E HN 0.246 nan 8.360 nan 0.000 0.450 203 T N 0.502 115.027 114.554 -0.049 0.000 2.788 203 T HA -0.141 4.208 4.350 -0.001 0.000 0.268 203 T C 1.792 176.478 174.700 -0.023 0.000 1.044 203 T CA 1.194 63.226 62.100 -0.115 0.000 1.139 203 T CB -0.300 68.426 68.868 -0.236 0.000 0.867 203 T HN 0.355 nan 8.240 nan 0.000 0.454 204 A N 1.338 124.145 122.820 -0.022 0.000 1.908 204 A HA 0.048 4.367 4.320 -0.001 0.000 0.218 204 A C 2.606 180.086 177.584 -0.173 0.000 1.181 204 A CA 1.994 53.978 52.037 -0.089 0.000 0.627 204 A CB -1.360 17.564 19.000 -0.127 0.000 0.818 204 A HN 0.518 nan 8.150 nan 0.000 0.445 205 G N -0.096 108.613 108.800 -0.151 0.000 2.404 205 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.215 205 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.215 205 G C 1.541 176.338 174.900 -0.171 0.000 1.174 205 G CA 1.076 46.077 45.100 -0.165 0.000 0.780 205 G HN 0.479 nan 8.290 nan 0.000 0.537 206 I N 1.297 121.759 120.570 -0.180 0.000 2.127 206 I HA -0.115 4.054 4.170 -0.001 0.000 0.241 206 I C 3.135 179.201 176.117 -0.085 0.000 1.075 206 I CA 1.193 62.358 61.300 -0.226 0.000 1.334 206 I CB -0.670 37.224 38.000 -0.176 0.000 1.040 206 I HN 0.241 nan 8.210 nan 0.000 0.405 207 G N 0.476 109.308 108.800 0.053 0.000 2.440 207 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.218 207 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.218 207 G C 1.860 176.713 174.900 -0.077 0.000 1.154 207 G CA 0.943 46.015 45.100 -0.046 0.000 0.767 207 G HN 0.511 nan 8.290 nan 0.000 0.552 208 A N 1.234 123.998 122.820 -0.093 0.000 1.902 208 A HA -0.055 4.264 4.320 -0.001 0.000 0.217 208 A C 2.767 180.305 177.584 -0.076 0.000 1.181 208 A CA 2.713 54.685 52.037 -0.110 0.000 0.623 208 A CB -0.815 18.074 19.000 -0.184 0.000 0.818 208 A HN 0.820 nan 8.150 nan 0.000 0.443 209 S N 0.127 115.766 115.700 -0.100 0.000 2.382 209 S HA 0.037 4.507 4.470 -0.001 0.000 0.228 209 S C 2.051 176.597 174.600 -0.091 0.000 1.027 209 S CA 1.352 59.481 58.200 -0.118 0.000 0.991 209 S CB -0.622 62.529 63.200 -0.082 0.000 0.823 209 S HN 0.915 nan 8.310 nan 0.000 0.469 210 A N 1.506 124.301 122.820 -0.041 0.000 1.969 210 A HA -0.096 4.224 4.320 -0.001 0.000 0.218 210 A C 2.223 179.716 177.584 -0.151 0.000 1.169 210 A CA 1.396 53.338 52.037 -0.158 0.000 0.635 210 A CB -1.175 17.795 19.000 -0.050 0.000 0.810 210 A HN 0.802 nan 8.150 nan 0.000 0.445 211 H N -0.077 118.910 119.070 -0.138 0.000 2.395 211 H HA 0.076 4.632 4.556 -0.001 0.000 0.299 211 H C 1.597 176.910 175.328 -0.025 0.000 1.070 211 H CA 1.285 57.291 56.048 -0.070 0.000 1.356 211 H CB -0.061 29.647 29.762 -0.090 0.000 1.401 211 H HN 0.411 nan 8.280 nan 0.000 0.524 212 L N 0.737 121.938 121.223 -0.037 0.000 2.549 212 L HA -0.098 4.241 4.340 -0.001 0.000 0.229 212 L C 2.480 179.356 176.870 0.010 0.000 1.158 212 L CA -0.022 54.816 54.840 -0.004 0.000 0.842 212 L CB -0.030 42.040 42.059 0.019 0.000 0.952 212 L HN 0.120 nan 8.230 nan 0.000 0.452 213 V N 0.043 119.847 119.914 -0.183 0.000 2.515 213 V HA -0.208 3.911 4.120 -0.001 0.000 0.250 213 V C 1.931 177.771 176.094 -0.423 0.000 1.058 213 V CA 1.634 63.647 62.300 -0.478 0.000 1.064 213 V CB -0.358 31.079 31.823 -0.642 0.000 0.675 213 V HN 0.584 nan 8.190 nan 0.000 0.461 214 N N -1.679 116.781 118.700 -0.400 0.000 2.482 214 N HA 0.169 4.909 4.740 -0.001 0.000 0.179 214 N C 0.291 175.334 175.510 -0.778 0.000 1.039 214 N CA 0.524 53.225 53.050 -0.582 0.000 0.884 214 N CB 0.510 38.639 38.487 -0.597 0.000 1.113 214 N HN 0.403 nan 8.380 nan 0.000 0.440 215 F N 0.117 119.819 119.950 -0.414 0.000 2.740 215 F HA 0.453 4.979 4.527 -0.001 0.000 0.357 215 F C 1.319 177.002 175.800 -0.194 0.000 1.141 215 F CA -0.825 56.978 58.000 -0.328 0.000 1.044 215 F CB 1.571 40.349 39.000 -0.370 0.000 1.430 215 F HN -0.435 nan 8.300 nan 0.000 0.518 216 K N -0.258 120.247 120.400 0.176 0.000 2.412 216 K HA 0.239 4.559 4.320 -0.001 0.000 0.202 216 K C 0.399 177.140 176.600 0.235 0.000 1.102 216 K CA 0.039 56.468 56.287 0.237 0.000 1.027 216 K CB 1.105 33.812 32.500 0.344 0.000 0.931 216 K HN 0.691 nan 8.250 nan 0.000 0.557 217 G N 1.228 110.065 108.800 0.061 0.000 2.333 217 G HA2 0.293 4.252 3.960 -0.001 0.000 0.290 217 G HA3 0.293 4.252 3.960 -0.001 0.000 0.290 217 G C -0.707 173.536 174.900 -1.096 0.000 1.150 217 G CA 0.194 44.874 45.100 -0.700 0.000 0.895 217 G HN -0.052 nan 8.290 nan 0.000 0.444 218 T N 0.671 114.643 114.554 -0.970 0.000 2.885 218 T HA 0.345 4.694 4.350 -0.001 0.000 0.322 218 T C -0.881 173.700 174.700 -0.198 0.000 1.387 218 T CA -0.572 61.176 62.100 -0.587 0.000 1.041 218 T CB 1.888 70.587 68.868 -0.281 0.000 1.287 218 T HN 0.227 nan 8.240 nan 0.000 0.491 219 D N 1.504 121.883 120.400 -0.034 0.000 2.424 219 D HA 0.273 4.912 4.640 -0.001 0.000 0.220 219 D C -0.152 176.205 176.300 0.096 0.000 1.150 219 D CA 0.221 54.297 54.000 0.127 0.000 0.831 219 D CB 0.600 41.578 40.800 0.297 0.000 0.981 219 D HN 0.431 nan 8.370 nan 0.000 0.500 220 T N 0.570 115.081 114.554 -0.072 0.000 3.155 220 T HA 0.116 4.465 4.350 -0.001 0.000 0.384 220 T C 1.672 176.262 174.700 -0.183 0.000 1.351 220 T CA -0.402 61.545 62.100 -0.254 0.000 1.198 220 T CB 1.169 69.715 68.868 -0.536 0.000 1.106 220 T HN -0.020 nan 8.240 nan 0.000 0.564 221 V N 0.835 120.707 119.914 -0.070 0.000 2.828 221 V HA -0.120 3.999 4.120 -0.001 0.000 0.260 221 V C 2.513 178.561 176.094 -0.077 0.000 1.101 221 V CA 1.803 64.073 62.300 -0.051 0.000 1.123 221 V CB -1.221 30.604 31.823 0.003 0.000 0.704 221 V HN 0.737 nan 8.190 nan 0.000 0.493 222 A N 1.333 124.084 122.820 -0.115 0.000 2.024 222 A HA 0.018 4.338 4.320 -0.001 0.000 0.220 222 A C 2.382 179.896 177.584 -0.116 0.000 1.164 222 A CA 1.896 53.872 52.037 -0.101 0.000 0.643 222 A CB -1.398 17.520 19.000 -0.136 0.000 0.806 222 A HN 0.740 nan 8.150 nan 0.000 0.451 223 G N 0.196 108.901 108.800 -0.160 0.000 2.421 223 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.216 223 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.216 223 G C 1.367 176.169 174.900 -0.163 0.000 1.171 223 G CA 1.258 46.261 45.100 -0.161 0.000 0.775 223 G HN 0.441 nan 8.290 nan 0.000 0.543 224 I N 1.895 122.382 120.570 -0.138 0.000 2.226 224 I HA -0.064 4.105 4.170 -0.001 0.000 0.245 224 I C 3.178 179.233 176.117 -0.103 0.000 1.100 224 I CA 1.249 62.468 61.300 -0.135 0.000 1.374 224 I CB -0.391 37.562 38.000 -0.078 0.000 1.057 224 I HN 0.205 nan 8.210 nan 0.000 0.413 225 A N 0.169 122.951 122.820 -0.064 0.000 1.933 225 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 225 A C 2.385 179.964 177.584 -0.008 0.000 1.175 225 A CA 1.624 53.640 52.037 -0.035 0.000 0.628 225 A CB -0.922 18.067 19.000 -0.017 0.000 0.814 225 A HN 0.461 nan 8.150 nan 0.000 0.444 226 L N -0.563 120.674 121.223 0.022 0.000 2.027 226 L HA -0.130 4.210 4.340 -0.001 0.000 0.206 226 L C 2.390 179.379 176.870 0.199 0.000 1.074 226 L CA 1.436 56.383 54.840 0.179 0.000 0.745 226 L CB -0.253 41.858 42.059 0.085 0.000 0.898 226 L HN 0.428 nan 8.230 nan 0.000 0.433 227 I N 0.032 120.579 120.570 -0.038 0.000 2.099 227 I HA -0.370 3.800 4.170 -0.001 0.000 0.239 227 I C 2.533 178.660 176.117 0.016 0.000 1.066 227 I CA 1.691 62.888 61.300 -0.172 0.000 1.324 227 I CB -0.341 37.248 38.000 -0.686 0.000 1.037 227 I HN 0.224 nan 8.210 nan 0.000 0.401 228 K N 0.454 120.829 120.400 -0.042 0.000 2.097 228 K HA -0.237 4.083 4.320 -0.001 0.000 0.206 228 K C 2.165 178.745 176.600 -0.034 0.000 1.049 228 K CA 1.322 57.599 56.287 -0.017 0.000 0.933 228 K CB -0.157 32.321 32.500 -0.037 0.000 0.717 228 K HN 0.269 nan 8.250 nan 0.000 0.442 229 K N 0.169 120.516 120.400 -0.088 0.000 2.044 229 K HA -0.109 4.211 4.320 -0.001 0.000 0.204 229 K C 1.549 177.909 176.600 -0.400 0.000 1.049 229 K CA 1.294 57.407 56.287 -0.290 0.000 0.945 229 K CB 0.054 32.282 32.500 -0.452 0.000 0.724 229 K HN 0.120 nan 8.250 nan 0.000 0.440 230 Y N -1.745 118.585 120.300 0.051 0.000 2.497 230 Y HA 0.049 4.599 4.550 -0.001 0.000 0.265 230 Y C 1.105 176.877 175.900 -0.212 0.000 1.111 230 Y CA 0.236 58.301 58.100 -0.058 0.000 1.288 230 Y CB 0.471 38.931 38.460 -0.001 0.000 1.082 230 Y HN 0.073 nan 8.280 nan 0.000 0.536 231 Y N -0.860 119.562 120.300 0.203 0.000 2.678 231 Y HA 0.499 5.049 4.550 -0.001 0.000 0.274 231 Y C 1.240 177.237 175.900 0.161 0.000 1.114 231 Y CA 0.190 58.429 58.100 0.233 0.000 1.274 231 Y CB 0.354 39.044 38.460 0.384 0.000 1.438 231 Y HN -0.128 nan 8.280 nan 0.000 0.493 232 G N 0.653 109.611 108.800 0.264 0.000 2.895 232 G HA2 0.122 4.082 3.960 -0.001 0.000 0.686 232 G HA3 0.122 4.082 3.960 -0.001 0.000 0.686 232 G C -0.766 174.249 174.900 0.191 0.000 1.108 232 G CA -0.364 44.831 45.100 0.159 0.000 0.761 232 G HN 0.152 nan 8.290 nan 0.000 0.611 233 T N 1.542 116.171 114.554 0.125 0.000 2.932 233 T HA 0.569 4.918 4.350 -0.001 0.000 0.318 233 T C 0.807 175.556 174.700 0.082 0.000 1.265 233 T CA -0.762 61.416 62.100 0.130 0.000 1.036 233 T CB 2.120 71.070 68.868 0.137 0.000 1.209 233 T HN 0.624 nan 8.240 nan 0.000 0.484 234 K N 0.228 120.675 120.400 0.078 0.000 2.358 234 K HA 0.121 4.440 4.320 -0.001 0.000 0.197 234 K C 0.137 176.766 176.600 0.049 0.000 1.025 234 K CA -0.336 55.983 56.287 0.053 0.000 1.104 234 K CB 0.400 32.927 32.500 0.046 0.000 0.855 234 K HN 0.443 nan 8.250 nan 0.000 0.531 235 D N 2.737 123.174 120.400 0.061 0.000 2.401 235 D HA -0.006 4.634 4.640 -0.001 0.000 0.254 235 D C -1.168 175.161 176.300 0.048 0.000 1.192 235 D CA -1.859 52.175 54.000 0.056 0.000 0.885 235 D CB 1.226 42.070 40.800 0.074 0.000 1.147 235 D HN -0.038 nan 8.370 nan 0.000 0.478 236 P HA -0.150 nan 4.420 nan 0.000 0.216 236 P C 0.099 177.422 177.300 0.040 0.000 1.153 236 P CA 0.785 63.905 63.100 0.033 0.000 0.858 236 P CB 0.340 32.055 31.700 0.025 0.000 0.789 237 V N 2.031 121.976 119.914 0.052 0.000 2.383 237 V HA 0.148 4.267 4.120 -0.001 0.000 0.264 237 V C -1.413 174.740 176.094 0.099 0.000 1.001 237 V CA -0.969 61.373 62.300 0.070 0.000 0.828 237 V CB 1.345 33.205 31.823 0.062 0.000 1.069 237 V HN 0.043 nan 8.190 nan 0.000 0.451 238 P HA 0.030 nan 4.420 nan 0.000 0.222 238 P C 0.703 178.061 177.300 0.096 0.000 1.147 238 P CA 1.060 64.209 63.100 0.083 0.000 0.790 238 P CB 0.720 32.442 31.700 0.037 0.000 0.780 239 G N -0.688 108.177 108.800 0.109 0.000 2.753 239 G HA2 0.533 4.493 3.960 -0.001 0.000 0.295 239 G HA3 0.533 4.493 3.960 -0.001 0.000 0.295 239 G C -1.838 173.176 174.900 0.189 0.000 1.437 239 G CA -0.571 44.599 45.100 0.117 0.000 1.094 239 G HN 0.189 nan 8.290 nan 0.000 0.540 240 Y N -0.057 120.268 120.300 0.041 0.000 2.669 240 Y HA 0.881 5.431 4.550 -0.001 0.000 0.335 240 Y C -0.308 175.663 175.900 0.118 0.000 1.116 240 Y CA -1.172 56.965 58.100 0.063 0.000 1.081 240 Y CB 2.035 40.535 38.460 0.066 0.000 1.297 240 Y HN 0.768 nan 8.280 nan 0.000 0.484 241 S N 0.330 115.945 115.700 -0.143 0.000 2.643 241 S HA 0.786 5.256 4.470 -0.001 0.000 0.270 241 S C -1.791 172.806 174.600 -0.006 0.000 1.166 241 S CA -0.142 57.958 58.200 -0.168 0.000 0.815 241 S CB 1.337 64.522 63.200 -0.024 0.000 1.139 241 S HN 1.568 nan 8.310 nan 0.000 0.472 242 V N 0.646 120.516 119.914 -0.073 0.000 2.876 242 V HA 0.839 4.958 4.120 -0.001 0.000 0.312 242 V C -2.768 173.212 176.094 -0.189 0.000 1.085 242 V CA -2.232 60.023 62.300 -0.075 0.000 0.945 242 V CB 1.356 33.150 31.823 -0.047 0.000 1.017 242 V HN 0.794 nan 8.190 nan 0.000 0.428 243 P HA 0.414 nan 4.420 nan 0.000 0.265 243 P C -0.485 176.556 177.300 -0.432 0.000 1.193 243 P CA 0.377 63.143 63.100 -0.558 0.000 0.765 243 P CB 1.094 31.971 31.700 -1.372 0.000 0.823 244 A N 2.283 124.911 122.820 -0.320 0.000 2.374 244 A HA 0.687 5.007 4.320 -0.001 0.000 0.305 244 A C -0.673 176.811 177.584 -0.166 0.000 1.053 244 A CA -0.693 51.206 52.037 -0.229 0.000 0.726 244 A CB 1.637 20.517 19.000 -0.200 0.000 1.229 244 A HN 0.576 nan 8.150 nan 0.000 0.431 245 A N 2.468 125.210 122.820 -0.130 0.000 2.271 245 A HA 0.684 5.003 4.320 -0.001 0.000 0.317 245 A C 0.015 177.538 177.584 -0.102 0.000 1.245 245 A CA -0.376 51.629 52.037 -0.054 0.000 0.857 245 A CB 0.257 19.259 19.000 0.003 0.000 1.175 245 A HN 0.931 nan 8.150 nan 0.000 0.512 246 E N 1.740 121.890 120.200 -0.084 0.000 2.390 246 E HA 0.429 4.779 4.350 -0.001 0.000 0.249 246 E C -0.069 176.470 176.600 -0.102 0.000 0.981 246 E CA -0.900 55.395 56.400 -0.175 0.000 0.860 246 E CB 0.400 30.008 29.700 -0.153 0.000 1.278 246 E HN 0.598 nan 8.360 nan 0.000 0.416 247 H N 0.412 119.475 119.070 -0.010 0.000 2.319 247 H HA -0.168 4.388 4.556 -0.001 0.000 0.297 247 H C 2.335 177.671 175.328 0.013 0.000 1.097 247 H CA 2.271 58.307 56.048 -0.019 0.000 1.285 247 H CB -0.457 29.272 29.762 -0.054 0.000 1.368 247 H HN 0.674 nan 8.280 nan 0.000 0.495 248 S N 0.519 116.303 115.700 0.140 0.000 2.387 248 S HA -0.200 4.270 4.470 -0.001 0.000 0.230 248 S C 2.284 176.957 174.600 0.121 0.000 1.035 248 S CA 2.274 60.534 58.200 0.100 0.000 1.014 248 S CB -0.778 62.459 63.200 0.062 0.000 0.836 248 S HN 0.667 nan 8.310 nan 0.000 0.466 249 T N -0.386 114.255 114.554 0.146 0.000 3.010 249 T HA 0.309 4.659 4.350 -0.001 0.000 0.252 249 T C 1.905 176.822 174.700 0.362 0.000 1.047 249 T CA 0.468 62.701 62.100 0.222 0.000 1.140 249 T CB -0.648 68.352 68.868 0.221 0.000 0.885 249 T HN 0.395 nan 8.240 nan 0.000 0.464 250 I N 2.860 123.610 120.570 0.300 0.000 2.179 250 I HA -0.146 4.023 4.170 -0.001 0.000 0.242 250 I C 3.119 179.486 176.117 0.416 0.000 1.088 250 I CA 1.838 63.347 61.300 0.349 0.000 1.357 250 I CB -0.807 37.356 38.000 0.272 0.000 1.051 250 I HN 0.463 nan 8.210 nan 0.000 0.409 251 T N -0.680 114.036 114.554 0.269 0.000 3.025 251 T HA -0.045 4.305 4.350 -0.001 0.000 0.270 251 T C 1.791 176.674 174.700 0.305 0.000 1.126 251 T CA 0.874 63.128 62.100 0.257 0.000 1.105 251 T CB -0.319 68.581 68.868 0.053 0.000 0.884 251 T HN 0.351 nan 8.240 nan 0.000 0.522 252 A N 0.165 123.161 122.820 0.294 0.000 2.121 252 A HA 0.132 4.452 4.320 -0.001 0.000 0.218 252 A C 1.788 179.459 177.584 0.144 0.000 1.154 252 A CA 0.678 52.813 52.037 0.164 0.000 0.679 252 A CB -0.982 18.060 19.000 0.069 0.000 0.795 252 A HN 0.755 nan 8.150 nan 0.000 0.458 253 W N -0.754 120.620 121.300 0.122 0.000 2.640 253 W HA 0.398 5.058 4.660 -0.000 0.000 0.268 253 W C 1.292 177.905 176.519 0.156 0.000 1.263 253 W CA 1.099 58.510 57.345 0.110 0.000 1.344 253 W CB -0.249 29.281 29.460 0.116 0.000 1.093 253 W HN 0.610 nan 8.180 nan 0.000 0.603 254 G N 0.587 109.623 108.800 0.394 0.000 2.650 254 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.686 254 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.686 254 G C 0.649 175.557 174.900 0.013 0.000 1.205 254 G CA -0.310 44.932 45.100 0.238 0.000 0.781 254 G HN 0.253 nan 8.290 nan 0.000 0.648 255 K N -0.548 119.661 120.400 -0.318 0.000 2.152 255 K HA -0.100 4.219 4.320 -0.001 0.000 0.206 255 K C 1.212 177.452 176.600 -0.600 0.000 1.048 255 K CA 2.136 57.802 56.287 -1.034 0.000 0.933 255 K CB 0.035 32.063 32.500 -0.785 0.000 0.721 255 K HN 0.384 nan 8.250 nan 0.000 0.447 256 D N 0.166 120.336 120.400 -0.383 0.000 2.363 256 D HA -0.055 4.584 4.640 -0.001 0.000 0.220 256 D C 0.678 176.666 176.300 -0.519 0.000 0.994 256 D CA 0.722 54.464 54.000 -0.430 0.000 0.890 256 D CB 0.166 40.701 40.800 -0.442 0.000 0.906 256 D HN 0.430 nan 8.370 nan 0.000 0.530 257 H N -0.083 118.928 119.070 -0.098 0.000 2.662 257 H HA 0.124 4.680 4.556 -0.001 0.000 0.268 257 H C 1.395 176.639 175.328 -0.140 0.000 1.152 257 H CA -0.150 55.880 56.048 -0.030 0.000 1.072 257 H CB 0.726 30.592 29.762 0.174 0.000 1.660 257 H HN 0.259 nan 8.280 nan 0.000 0.584 258 E N 1.827 121.910 120.200 -0.196 0.000 2.118 258 E HA -0.191 4.159 4.350 -0.001 0.000 0.195 258 E C 2.111 178.338 176.600 -0.621 0.000 0.992 258 E CA 1.048 57.216 56.400 -0.386 0.000 0.804 258 E CB 0.332 29.744 29.700 -0.480 0.000 0.741 258 E HN 0.282 nan 8.360 nan 0.000 0.458 259 K N 0.382 120.497 120.400 -0.475 0.000 2.032 259 K HA -0.196 4.124 4.320 -0.001 0.000 0.209 259 K C 1.668 178.123 176.600 -0.242 0.000 1.048 259 K CA 1.889 57.944 56.287 -0.386 0.000 0.927 259 K CB -0.033 32.333 32.500 -0.223 0.000 0.712 259 K HN 0.137 nan 8.250 nan 0.000 0.441 260 D N 0.317 120.608 120.400 -0.183 0.000 2.144 260 D HA -0.150 4.489 4.640 -0.001 0.000 0.199 260 D C 1.811 177.775 176.300 -0.561 0.000 0.984 260 D CA 1.269 55.157 54.000 -0.187 0.000 0.834 260 D CB -0.050 40.754 40.800 0.008 0.000 0.955 260 D HN 0.388 nan 8.370 nan 0.000 0.465 261 A N 0.982 123.273 122.820 -0.883 0.000 1.877 261 A HA -0.171 4.149 4.320 -0.001 0.000 0.216 261 A C 2.010 179.406 177.584 -0.313 0.000 1.186 261 A CA 0.984 52.241 52.037 -1.301 0.000 0.620 261 A CB -0.839 17.508 19.000 -1.087 0.000 0.822 261 A HN 0.057 nan 8.150 nan 0.000 0.443 262 F N 0.032 119.739 119.950 -0.405 0.000 2.102 262 F HA -0.125 4.401 4.527 -0.001 0.000 0.298 262 F C 2.389 178.150 175.800 -0.065 0.000 1.105 262 F CA 1.313 59.160 58.000 -0.255 0.000 1.239 262 F CB -1.038 37.581 39.000 -0.635 0.000 0.991 262 F HN 0.470 nan 8.300 nan 0.000 0.474 263 E N -0.998 119.264 120.200 0.104 0.000 2.077 263 E HA -0.293 4.057 4.350 -0.001 0.000 0.193 263 E C 2.233 178.885 176.600 0.087 0.000 0.989 263 E CA 1.389 57.850 56.400 0.101 0.000 0.800 263 E CB -0.243 29.497 29.700 0.066 0.000 0.746 263 E HN 0.446 nan 8.360 nan 0.000 0.452 264 H N 0.476 119.503 119.070 -0.071 0.000 2.319 264 H HA -0.117 4.439 4.556 -0.001 0.000 0.299 264 H C 1.919 177.250 175.328 0.004 0.000 1.092 264 H CA 2.306 58.334 56.048 -0.032 0.000 1.302 264 H CB -0.231 29.492 29.762 -0.066 0.000 1.373 264 H HN 0.187 nan 8.280 nan 0.000 0.497 265 I N -0.012 120.571 120.570 0.022 0.000 2.113 265 I HA -0.276 3.894 4.170 -0.001 0.000 0.238 265 I C 2.629 178.802 176.117 0.093 0.000 1.070 265 I CA 1.614 62.964 61.300 0.082 0.000 1.332 265 I CB -0.606 37.512 38.000 0.197 0.000 1.044 265 I HN 0.305 nan 8.210 nan 0.000 0.402 266 V N -1.766 118.221 119.914 0.122 0.000 2.469 266 V HA -0.257 3.863 4.120 -0.001 0.000 0.251 266 V C 2.191 178.288 176.094 0.005 0.000 1.064 266 V CA 2.455 64.809 62.300 0.090 0.000 1.066 266 V CB -1.629 30.262 31.823 0.114 0.000 0.667 266 V HN 0.432 nan 8.190 nan 0.000 0.461 267 T N -0.684 113.840 114.554 -0.048 0.000 2.942 267 T HA -0.061 4.289 4.350 -0.001 0.000 0.265 267 T C 2.002 176.581 174.700 -0.201 0.000 1.062 267 T CA 1.314 63.359 62.100 -0.092 0.000 1.139 267 T CB -0.211 68.623 68.868 -0.057 0.000 0.883 267 T HN 0.494 nan 8.240 nan 0.000 0.468 268 Q N 0.272 119.838 119.800 -0.390 0.000 2.079 268 Q HA 0.057 4.397 4.340 -0.001 0.000 0.200 268 Q C 0.048 175.593 176.000 -0.758 0.000 0.974 268 Q CA 0.977 56.353 55.803 -0.712 0.000 0.840 268 Q CB -0.060 27.972 28.738 -1.176 0.000 0.898 268 Q HN 0.564 nan 8.270 nan 0.000 0.430 269 F N 0.455 120.364 119.950 -0.069 0.000 2.371 269 F HA 0.204 4.730 4.527 -0.001 0.000 0.343 269 F C 0.996 176.765 175.800 -0.052 0.000 1.150 269 F CA -0.494 57.477 58.000 -0.050 0.000 1.220 269 F CB 0.797 39.769 39.000 -0.046 0.000 1.475 269 F HN -0.095 nan 8.300 nan 0.000 0.521 270 S N -1.231 114.500 115.700 0.052 0.000 2.497 270 S HA -0.061 4.408 4.470 -0.001 0.000 0.218 270 S C 1.719 176.330 174.600 0.019 0.000 1.023 270 S CA 0.558 58.768 58.200 0.018 0.000 0.913 270 S CB -0.164 63.026 63.200 -0.017 0.000 0.800 270 S HN 0.416 nan 8.310 nan 0.000 0.505 271 S N 1.235 116.954 115.700 0.032 0.000 2.558 271 S HA 0.357 4.826 4.470 -0.001 0.000 0.217 271 S C 0.560 175.174 174.600 0.023 0.000 0.975 271 S CA 0.118 58.331 58.200 0.021 0.000 0.912 271 S CB -0.480 62.732 63.200 0.020 0.000 0.776 271 S HN 0.919 nan 8.310 nan 0.000 0.526 272 V N -2.858 117.082 119.914 0.044 0.000 3.130 272 V HA 0.743 4.863 4.120 -0.001 0.000 0.310 272 V C -3.113 172.987 176.094 0.010 0.000 1.158 272 V CA -2.934 59.381 62.300 0.025 0.000 1.029 272 V CB 1.619 33.470 31.823 0.047 0.000 1.057 272 V HN -0.054 nan 8.190 nan 0.000 0.436 273 P HA 0.339 nan 4.420 nan 0.000 0.272 273 P C -0.907 176.350 177.300 -0.071 0.000 1.240 273 P CA 0.008 63.079 63.100 -0.049 0.000 0.791 273 P CB 1.694 33.365 31.700 -0.049 0.000 0.978 274 V N 0.267 120.117 119.914 -0.106 0.000 2.777 274 V HA 0.369 4.489 4.120 -0.001 0.000 0.306 274 V C -0.754 175.237 176.094 -0.172 0.000 1.112 274 V CA -0.537 61.673 62.300 -0.150 0.000 0.917 274 V CB 2.066 33.846 31.823 -0.073 0.000 1.018 274 V HN 0.692 nan 8.190 nan 0.000 0.426 275 S N 5.283 120.870 115.700 -0.189 0.000 2.457 275 S HA 0.812 5.282 4.470 -0.001 0.000 0.289 275 S C -0.976 173.519 174.600 -0.175 0.000 1.163 275 S CA -0.385 57.705 58.200 -0.184 0.000 1.078 275 S CB 1.071 64.162 63.200 -0.181 0.000 0.987 275 S HN 0.849 nan 8.310 nan 0.000 0.482 276 V N 5.658 125.471 119.914 -0.169 0.000 2.577 276 V HA 0.397 4.516 4.120 -0.001 0.000 0.303 276 V C -0.181 175.833 176.094 -0.134 0.000 1.042 276 V CA -0.919 61.287 62.300 -0.158 0.000 0.872 276 V CB 1.867 33.592 31.823 -0.164 0.000 0.998 276 V HN 0.759 nan 8.190 nan 0.000 0.423 277 V N 3.955 123.781 119.914 -0.147 0.000 2.740 277 V HA 0.165 4.284 4.120 -0.001 0.000 0.303 277 V C 1.309 177.429 176.094 0.043 0.000 1.054 277 V CA 0.947 63.172 62.300 -0.125 0.000 1.106 277 V CB 1.571 33.192 31.823 -0.337 0.000 0.957 277 V HN 1.135 nan 8.190 nan 0.000 0.486 278 S N 0.615 116.384 115.700 0.116 0.000 2.559 278 S HA 0.027 4.497 4.470 -0.001 0.000 0.226 278 S C 1.079 175.816 174.600 0.228 0.000 1.000 278 S CA 0.257 58.611 58.200 0.257 0.000 0.948 278 S CB 0.073 63.421 63.200 0.247 0.000 0.870 278 S HN 0.838 nan 8.310 nan 0.000 0.497 279 D N 1.612 122.131 120.400 0.198 0.000 2.340 279 D HA 0.134 4.773 4.640 -0.001 0.000 0.220 279 D C 1.072 177.497 176.300 0.209 0.000 1.039 279 D CA 0.235 54.366 54.000 0.219 0.000 0.866 279 D CB 0.137 41.085 40.800 0.246 0.000 0.913 279 D HN 0.351 nan 8.370 nan 0.000 0.523 280 S N -0.486 115.341 115.700 0.213 0.000 2.374 280 S HA -0.163 4.307 4.470 -0.001 0.000 0.227 280 S C 0.961 175.294 174.600 -0.445 0.000 1.037 280 S CA 1.322 59.500 58.200 -0.036 0.000 1.024 280 S CB -0.019 63.156 63.200 -0.041 0.000 0.861 280 S HN 0.509 nan 8.310 nan 0.000 0.456 281 Y N -0.839 119.513 120.300 0.088 0.000 3.087 281 Y HA 0.350 4.900 4.550 -0.001 0.000 0.227 281 Y C -0.243 175.683 175.900 0.043 0.000 1.015 281 Y CA -0.537 57.583 58.100 0.033 0.000 1.399 281 Y CB 0.824 39.275 38.460 -0.014 0.000 1.483 281 Y HN 0.083 nan 8.280 nan 0.000 0.420 282 D N 0.541 121.081 120.400 0.233 0.000 2.452 282 D HA 0.180 4.820 4.640 -0.001 0.000 0.226 282 D C 0.797 177.227 176.300 0.218 0.000 1.366 282 D CA -0.180 53.937 54.000 0.195 0.000 0.986 282 D CB 0.714 41.602 40.800 0.147 0.000 1.420 282 D HN 0.185 nan 8.370 nan 0.000 0.583 283 I N 1.584 122.298 120.570 0.239 0.000 2.248 283 I HA -0.237 3.932 4.170 -0.001 0.000 0.248 283 I C 1.056 177.281 176.117 0.181 0.000 1.107 283 I CA 1.474 62.892 61.300 0.197 0.000 1.373 283 I CB -1.572 36.501 38.000 0.123 0.000 1.055 283 I HN 0.390 nan 8.210 nan 0.000 0.418 284 Y N 2.055 122.413 120.300 0.096 0.000 2.089 284 Y HA -0.216 4.333 4.550 -0.001 0.000 0.282 284 Y C 2.933 178.881 175.900 0.080 0.000 1.139 284 Y CA 2.320 60.473 58.100 0.088 0.000 1.123 284 Y CB -1.183 37.315 38.460 0.064 0.000 0.980 284 Y HN 0.313 nan 8.280 nan 0.000 0.493 285 N N 0.526 119.363 118.700 0.229 0.000 2.166 285 N HA -0.188 4.552 4.740 -0.001 0.000 0.186 285 N C 1.840 177.382 175.510 0.053 0.000 1.019 285 N CA 1.340 54.451 53.050 0.102 0.000 0.856 285 N CB -0.214 38.295 38.487 0.037 0.000 0.993 285 N HN 0.386 nan 8.380 nan 0.000 0.426 286 A N 0.509 123.369 122.820 0.067 0.000 1.855 286 A HA -0.115 4.205 4.320 -0.001 0.000 0.215 286 A C 2.843 180.512 177.584 0.142 0.000 1.191 286 A CA 1.472 53.518 52.037 0.015 0.000 0.613 286 A CB -0.998 18.088 19.000 0.144 0.000 0.829 286 A HN 0.555 nan 8.150 nan 0.000 0.442 287 C N -0.763 118.707 119.300 0.283 0.000 2.466 287 C HA 0.017 4.477 4.460 -0.001 0.000 0.278 287 C C 2.700 177.898 174.990 0.347 0.000 1.288 287 C CA 0.880 60.155 59.018 0.427 0.000 1.722 287 C CB -0.915 26.995 27.740 0.283 0.000 2.017 287 C HN 0.586 nan 8.230 nan 0.000 0.488 288 E N 1.348 121.676 120.200 0.212 0.000 2.051 288 E HA -0.079 4.271 4.350 -0.001 0.000 0.189 288 E C 2.049 178.722 176.600 0.122 0.000 0.979 288 E CA 1.036 57.529 56.400 0.155 0.000 0.803 288 E CB -0.228 29.555 29.700 0.137 0.000 0.761 288 E HN 0.666 nan 8.360 nan 0.000 0.451 289 K N 0.257 120.716 120.400 0.098 0.000 2.108 289 K HA 0.155 4.474 4.320 -0.001 0.000 0.204 289 K C 2.448 179.078 176.600 0.051 0.000 1.036 289 K CA 0.390 56.708 56.287 0.052 0.000 0.965 289 K CB -0.016 32.490 32.500 0.010 0.000 0.804 289 K HN -0.025 nan 8.250 nan 0.000 0.454 290 I N 0.120 120.687 120.570 -0.005 0.000 2.072 290 I HA -0.265 3.905 4.170 -0.001 0.000 0.235 290 I C 2.330 178.539 176.117 0.153 0.000 1.058 290 I CA 1.697 62.955 61.300 -0.069 0.000 1.320 290 I CB -0.462 37.314 38.000 -0.373 0.000 1.047 290 I HN 0.298 nan 8.210 nan 0.000 0.397 291 W N 0.878 122.322 121.300 0.241 0.000 2.379 291 W HA -0.079 4.580 4.660 -0.001 0.000 0.307 291 W C 2.681 179.374 176.519 0.290 0.000 1.200 291 W CA 0.591 58.105 57.345 0.282 0.000 1.297 291 W CB -0.779 28.863 29.460 0.304 0.000 1.140 291 W HN 0.181 nan 8.180 nan 0.000 0.507 292 G N 0.232 109.302 108.800 0.450 0.000 2.469 292 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.219 292 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.219 292 G C 1.177 176.097 174.900 0.033 0.000 1.150 292 G CA 1.762 46.943 45.100 0.136 0.000 0.763 292 G HN 0.361 nan 8.290 nan 0.000 0.561 293 E N -1.611 118.651 120.200 0.104 0.000 3.001 293 E HA 0.028 4.377 4.350 -0.001 0.000 0.211 293 E C 1.645 178.320 176.600 0.125 0.000 1.026 293 E CA -0.128 56.318 56.400 0.077 0.000 1.614 293 E CB 0.209 29.926 29.700 0.029 0.000 1.672 293 E HN 0.051 nan 8.360 nan 0.000 0.869 294 D N 0.933 121.401 120.400 0.113 0.000 2.133 294 D HA -0.141 4.499 4.640 -0.001 0.000 0.195 294 D C 1.167 177.605 176.300 0.230 0.000 0.997 294 D CA 1.337 55.406 54.000 0.116 0.000 0.840 294 D CB 0.292 41.123 40.800 0.051 0.000 0.947 294 D HN 0.081 nan 8.370 nan 0.000 0.452 295 L N -0.192 121.190 121.223 0.264 0.000 2.959 295 L HA 0.210 4.550 4.340 -0.001 0.000 0.259 295 L C 1.834 178.840 176.870 0.227 0.000 1.185 295 L CA -0.105 54.895 54.840 0.266 0.000 0.998 295 L CB 0.038 42.266 42.059 0.281 0.000 1.337 295 L HN -0.169 nan 8.230 nan 0.000 0.555 296 R N 0.878 121.553 120.500 0.290 0.000 2.119 296 R HA -0.235 4.105 4.340 -0.001 0.000 0.246 296 R C 2.129 178.508 176.300 0.132 0.000 1.146 296 R CA 2.170 58.403 56.100 0.222 0.000 0.962 296 R CB -0.315 30.071 30.300 0.144 0.000 0.863 296 R HN 0.625 nan 8.270 nan 0.000 0.442 297 H N -0.168 118.934 119.070 0.053 0.000 2.560 297 H HA -0.065 4.490 4.556 -0.001 0.000 0.283 297 H C 1.512 176.846 175.328 0.010 0.000 1.028 297 H CA 1.007 57.065 56.048 0.018 0.000 1.221 297 H CB -0.194 29.581 29.762 0.021 0.000 1.363 297 H HN 0.363 nan 8.280 nan 0.000 0.594 298 L N -0.346 120.634 121.223 -0.405 0.000 2.556 298 L HA 0.180 4.520 4.340 -0.001 0.000 0.226 298 L C 2.239 179.006 176.870 -0.171 0.000 1.089 298 L CA 0.036 54.697 54.840 -0.298 0.000 0.864 298 L CB 0.247 42.129 42.059 -0.295 0.000 1.067 298 L HN 0.106 nan 8.230 nan 0.000 0.477 299 I N -0.848 119.632 120.570 -0.151 0.000 2.405 299 I HA -0.125 4.044 4.170 -0.001 0.000 0.236 299 I C 2.305 178.126 176.117 -0.494 0.000 1.071 299 I CA 0.576 61.734 61.300 -0.237 0.000 1.398 299 I CB -0.181 37.736 38.000 -0.137 0.000 1.162 299 I HN -0.118 nan 8.210 nan 0.000 0.432 300 V N 1.522 121.064 119.914 -0.620 0.000 2.660 300 V HA -0.251 3.869 4.120 -0.001 0.000 0.257 300 V C 2.345 178.113 176.094 -0.542 0.000 1.088 300 V CA 2.170 63.830 62.300 -1.066 0.000 1.106 300 V CB -1.089 30.467 31.823 -0.446 0.000 0.686 300 V HN 0.594 nan 8.190 nan 0.000 0.481 301 S N -0.933 114.598 115.700 -0.282 0.000 2.593 301 S HA 0.113 4.582 4.470 -0.001 0.000 0.217 301 S C 0.835 175.383 174.600 -0.087 0.000 0.966 301 S CA -0.234 57.890 58.200 -0.127 0.000 0.914 301 S CB -0.155 62.999 63.200 -0.076 0.000 0.776 301 S HN 0.602 nan 8.310 nan 0.000 0.523 302 R N 2.651 123.083 120.500 -0.113 0.000 2.441 302 R HA 0.381 4.721 4.340 -0.001 0.000 0.284 302 R C 0.578 176.897 176.300 0.032 0.000 1.070 302 R CA 0.052 56.129 56.100 -0.038 0.000 1.047 302 R CB 0.762 31.031 30.300 -0.051 0.000 1.016 302 R HN 0.486 nan 8.270 nan 0.000 0.477 303 S N 0.789 116.500 115.700 0.018 0.000 2.608 303 S HA 0.006 4.476 4.470 -0.001 0.000 0.261 303 S C 0.959 175.573 174.600 0.025 0.000 1.314 303 S CA -0.550 57.666 58.200 0.026 0.000 0.992 303 S CB 1.268 64.470 63.200 0.004 0.000 0.935 303 S HN 0.572 nan 8.310 nan 0.000 0.564 304 T N 1.123 115.684 114.554 0.012 0.000 3.072 304 T HA 0.021 4.371 4.350 -0.001 0.000 0.266 304 T C 1.041 175.716 174.700 -0.043 0.000 1.127 304 T CA 1.341 63.432 62.100 -0.015 0.000 1.107 304 T CB -0.341 68.515 68.868 -0.021 0.000 0.910 304 T HN 0.679 nan 8.240 nan 0.000 0.513 305 E N 0.976 121.151 120.200 -0.043 0.000 2.385 305 E HA 0.308 4.658 4.350 -0.001 0.000 0.194 305 E C 0.975 177.535 176.600 -0.067 0.000 1.013 305 E CA 0.130 56.489 56.400 -0.069 0.000 0.866 305 E CB 0.315 29.977 29.700 -0.063 0.000 0.832 305 E HN 0.363 nan 8.360 nan 0.000 0.500 306 A N 1.656 124.450 122.820 -0.044 0.000 3.258 306 A HA 0.330 4.650 4.320 -0.001 0.000 0.318 306 A C -2.611 174.946 177.584 -0.046 0.000 0.990 306 A CA -1.292 50.721 52.037 -0.040 0.000 0.885 306 A CB 0.124 19.111 19.000 -0.020 0.000 1.090 306 A HN -0.074 nan 8.150 nan 0.000 0.479 307 P HA 0.344 nan 4.420 nan 0.000 0.278 307 P C -0.371 176.846 177.300 -0.138 0.000 1.258 307 P CA -0.420 62.632 63.100 -0.080 0.000 0.811 307 P CB 1.354 32.996 31.700 -0.096 0.000 1.063 308 L N 2.065 123.165 121.223 -0.205 0.000 2.290 308 L HA 0.366 4.706 4.340 -0.001 0.000 0.284 308 L C -0.678 175.999 176.870 -0.321 0.000 1.078 308 L CA -0.175 54.469 54.840 -0.326 0.000 0.815 308 L CB -0.348 41.381 42.059 -0.550 0.000 1.162 308 L HN 0.125 nan 8.230 nan 0.000 0.435 309 I N 6.506 126.908 120.570 -0.280 0.000 2.362 309 I HA 0.378 4.547 4.170 -0.001 0.000 0.289 309 I C -0.176 175.790 176.117 -0.253 0.000 0.994 309 I CA -0.057 61.097 61.300 -0.243 0.000 1.158 309 I CB 1.304 39.195 38.000 -0.182 0.000 1.315 309 I HN 0.466 nan 8.210 nan 0.000 0.451 310 I N 5.899 126.321 120.570 -0.248 0.000 2.331 310 I HA 0.381 4.550 4.170 -0.001 0.000 0.292 310 I C 0.476 176.505 176.117 -0.147 0.000 0.998 310 I CA -0.679 60.511 61.300 -0.184 0.000 1.267 310 I CB 0.841 38.740 38.000 -0.168 0.000 1.386 310 I HN 0.486 nan 8.210 nan 0.000 0.476 311 R N 8.922 129.351 120.500 -0.118 0.000 2.230 311 R HA 0.337 4.677 4.340 -0.001 0.000 0.337 311 R C -2.249 174.007 176.300 -0.073 0.000 1.063 311 R CA -1.630 54.399 56.100 -0.118 0.000 0.935 311 R CB 0.681 30.892 30.300 -0.149 0.000 1.121 311 R HN 0.322 nan 8.270 nan 0.000 0.486 312 P HA -0.138 nan 4.420 nan 0.000 0.270 312 P C -0.800 176.500 177.300 -0.000 0.000 1.216 312 P CA 0.103 63.179 63.100 -0.040 0.000 0.788 312 P CB 0.529 32.189 31.700 -0.067 0.000 0.883 313 D N -0.407 120.009 120.400 0.027 0.000 2.380 313 D HA 0.166 4.806 4.640 -0.001 0.000 0.254 313 D C -0.115 176.213 176.300 0.046 0.000 1.288 313 D CA -0.559 53.477 54.000 0.060 0.000 1.008 313 D CB -0.253 40.592 40.800 0.075 0.000 1.099 313 D HN 0.344 nan 8.370 nan 0.000 0.537 314 S N -1.847 113.886 115.700 0.054 0.000 2.562 314 S HA 0.683 5.152 4.470 -0.001 0.000 0.275 314 S C 0.519 175.139 174.600 0.033 0.000 1.281 314 S CA -0.183 58.040 58.200 0.038 0.000 1.045 314 S CB 0.838 64.056 63.200 0.030 0.000 0.962 314 S HN 1.132 nan 8.310 nan 0.000 0.503 315 G N 2.008 110.824 108.800 0.028 0.000 2.439 315 G HA2 0.047 4.006 3.960 -0.001 0.000 0.186 315 G HA3 0.047 4.006 3.960 -0.001 0.000 0.186 315 G C -1.310 173.606 174.900 0.027 0.000 1.260 315 G CA -0.825 44.291 45.100 0.028 0.000 1.020 315 G HN 0.846 nan 8.290 nan 0.000 0.470 316 N N 2.321 121.038 118.700 0.028 0.000 2.497 316 N HA 0.236 4.976 4.740 -0.001 0.000 0.271 316 N C -0.709 174.818 175.510 0.029 0.000 1.142 316 N CA -0.909 52.157 53.050 0.028 0.000 0.965 316 N CB 2.099 40.604 38.487 0.029 0.000 1.077 316 N HN 0.160 nan 8.380 nan 0.000 0.462 317 P HA -0.196 nan 4.420 nan 0.000 0.216 317 P C 1.652 178.979 177.300 0.045 0.000 1.153 317 P CA 1.110 64.236 63.100 0.045 0.000 0.858 317 P CB 0.514 32.247 31.700 0.055 0.000 0.789 318 L N -0.416 120.831 121.223 0.040 0.000 2.049 318 L HA -0.071 4.268 4.340 -0.001 0.000 0.203 318 L C 2.248 179.133 176.870 0.024 0.000 1.074 318 L CA 1.658 56.521 54.840 0.039 0.000 0.749 318 L CB -0.709 41.373 42.059 0.039 0.000 0.907 318 L HN -0.158 nan 8.230 nan 0.000 0.439 319 D N -0.463 119.953 120.400 0.028 0.000 2.116 319 D HA -0.203 4.437 4.640 -0.001 0.000 0.193 319 D C 1.978 178.283 176.300 0.008 0.000 0.998 319 D CA 2.061 56.078 54.000 0.027 0.000 0.836 319 D CB -0.302 40.518 40.800 0.035 0.000 0.951 319 D HN 0.365 nan 8.370 nan 0.000 0.449 320 T N 0.936 115.492 114.554 0.003 0.000 2.684 320 T HA -0.105 4.244 4.350 -0.001 0.000 0.267 320 T C 2.327 176.991 174.700 -0.060 0.000 1.036 320 T CA 0.854 62.946 62.100 -0.014 0.000 1.148 320 T CB -0.452 68.413 68.868 -0.005 0.000 0.863 320 T HN -0.015 nan 8.240 nan 0.000 0.436 321 V N 1.531 121.402 119.914 -0.071 0.000 2.332 321 V HA -0.147 3.973 4.120 -0.001 0.000 0.248 321 V C 2.498 178.457 176.094 -0.225 0.000 1.055 321 V CA 1.518 63.731 62.300 -0.145 0.000 1.038 321 V CB -0.732 31.021 31.823 -0.117 0.000 0.651 321 V HN 0.430 nan 8.190 nan 0.000 0.450 322 L N -0.645 120.486 121.223 -0.154 0.000 1.994 322 L HA -0.195 4.145 4.340 -0.001 0.000 0.208 322 L C 2.616 179.410 176.870 -0.128 0.000 1.071 322 L CA 1.802 56.543 54.840 -0.164 0.000 0.745 322 L CB -0.708 41.354 42.059 0.006 0.000 0.892 322 L HN 0.259 nan 8.230 nan 0.000 0.431 323 K N -0.114 120.249 120.400 -0.061 0.000 2.015 323 K HA -0.209 4.110 4.320 -0.001 0.000 0.216 323 K C 1.961 178.497 176.600 -0.106 0.000 1.052 323 K CA 1.848 58.107 56.287 -0.047 0.000 0.937 323 K CB -0.570 31.917 32.500 -0.022 0.000 0.719 323 K HN 0.099 nan 8.250 nan 0.000 0.446 324 V N 1.860 121.692 119.914 -0.137 0.000 2.392 324 V HA -0.235 3.885 4.120 -0.001 0.000 0.249 324 V C 2.265 178.240 176.094 -0.198 0.000 1.059 324 V CA 1.598 63.807 62.300 -0.151 0.000 1.051 324 V CB -0.524 31.215 31.823 -0.141 0.000 0.658 324 V HN 0.279 nan 8.190 nan 0.000 0.455 325 L N -0.295 120.720 121.223 -0.347 0.000 2.056 325 L HA -0.151 4.188 4.340 -0.001 0.000 0.207 325 L C 2.433 179.170 176.870 -0.222 0.000 1.078 325 L CA 1.528 56.006 54.840 -0.604 0.000 0.749 325 L CB -0.678 40.505 42.059 -1.459 0.000 0.901 325 L HN 0.341 nan 8.230 nan 0.000 0.433 326 D N 0.191 120.588 120.400 -0.005 0.000 2.117 326 D HA -0.146 4.494 4.640 -0.001 0.000 0.198 326 D C 2.268 178.654 176.300 0.144 0.000 0.982 326 D CA 1.247 55.389 54.000 0.237 0.000 0.828 326 D CB -0.026 40.894 40.800 0.200 0.000 0.967 326 D HN 0.316 nan 8.370 nan 0.000 0.464 327 I N 0.844 121.433 120.570 0.032 0.000 2.113 327 I HA -0.261 3.909 4.170 -0.001 0.000 0.238 327 I C 2.542 178.724 176.117 0.107 0.000 1.070 327 I CA 0.848 62.156 61.300 0.013 0.000 1.332 327 I CB -0.365 37.565 38.000 -0.116 0.000 1.044 327 I HN -0.045 nan 8.210 nan 0.000 0.402 328 L N 0.656 121.944 121.223 0.109 0.000 2.081 328 L HA -0.196 4.144 4.340 -0.001 0.000 0.212 328 L C 2.669 179.723 176.870 0.306 0.000 1.080 328 L CA 1.649 56.624 54.840 0.227 0.000 0.754 328 L CB -1.311 40.786 42.059 0.064 0.000 0.893 328 L HN 0.387 nan 8.230 nan 0.000 0.433 329 G N -0.208 108.755 108.800 0.272 0.000 2.448 329 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.219 329 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.219 329 G C 1.711 176.749 174.900 0.229 0.000 1.127 329 G CA 0.745 46.043 45.100 0.329 0.000 0.766 329 G HN 0.341 nan 8.290 nan 0.000 0.552 330 K N 0.239 120.750 120.400 0.186 0.000 2.228 330 K HA 0.047 4.367 4.320 -0.001 0.000 0.202 330 K C 2.199 178.851 176.600 0.086 0.000 1.051 330 K CA 1.129 57.490 56.287 0.123 0.000 0.960 330 K CB -0.021 32.541 32.500 0.105 0.000 0.743 330 K HN 0.245 nan 8.250 nan 0.000 0.458 331 K N -0.801 119.660 120.400 0.102 0.000 2.354 331 K HA 0.153 4.472 4.320 -0.001 0.000 0.194 331 K C -0.524 175.901 176.600 -0.292 0.000 1.045 331 K CA 0.124 56.363 56.287 -0.080 0.000 1.026 331 K CB 0.353 32.797 32.500 -0.095 0.000 0.866 331 K HN -0.080 nan 8.250 nan 0.000 0.530 332 F N 1.106 121.122 119.950 0.110 0.000 2.579 332 F HA 0.399 4.926 4.527 -0.001 0.000 0.324 332 F C -2.170 173.691 175.800 0.102 0.000 1.058 332 F CA -2.754 55.321 58.000 0.125 0.000 0.944 332 F CB 1.460 40.547 39.000 0.145 0.000 1.245 332 F HN -0.150 nan 8.300 nan 0.000 0.477 333 P HA 0.150 nan 4.420 nan 0.000 0.275 333 P C -0.871 176.506 177.300 0.129 0.000 1.276 333 P CA 0.184 63.383 63.100 0.166 0.000 0.782 333 P CB 0.848 32.638 31.700 0.149 0.000 0.851 334 V N 3.525 123.504 119.914 0.108 0.000 2.612 334 V HA 0.548 4.668 4.120 -0.001 0.000 0.301 334 V C 0.805 176.917 176.094 0.030 0.000 1.046 334 V CA -0.209 62.140 62.300 0.081 0.000 0.946 334 V CB 1.589 33.467 31.823 0.092 0.000 1.003 334 V HN 0.777 nan 8.190 nan 0.000 0.459 335 S N 2.157 117.866 115.700 0.015 0.000 2.627 335 S HA 0.652 5.122 4.470 -0.001 0.000 0.283 335 S C -1.073 173.520 174.600 -0.011 0.000 1.127 335 S CA -1.016 57.183 58.200 -0.001 0.000 0.863 335 S CB 2.156 65.360 63.200 0.007 0.000 1.121 335 S HN 0.670 nan 8.310 nan 0.000 0.479 336 E N 1.723 121.912 120.200 -0.018 0.000 2.216 336 E HA 0.311 4.660 4.350 -0.001 0.000 0.279 336 E C -0.133 176.477 176.600 0.017 0.000 0.997 336 E CA -0.874 55.517 56.400 -0.015 0.000 0.817 336 E CB 0.980 30.652 29.700 -0.047 0.000 1.096 336 E HN 0.712 nan 8.360 nan 0.000 0.393 337 N N 0.584 119.316 118.700 0.053 0.000 2.418 337 N HA -0.028 4.712 4.740 -0.001 0.000 0.283 337 N C 0.913 176.459 175.510 0.059 0.000 1.267 337 N CA -0.174 52.912 53.050 0.060 0.000 0.975 337 N CB 0.477 39.014 38.487 0.083 0.000 1.167 337 N HN 0.423 nan 8.380 nan 0.000 0.581 338 S N -0.849 114.883 115.700 0.053 0.000 2.440 338 S HA -0.101 4.369 4.470 -0.001 0.000 0.238 338 S C 1.056 175.696 174.600 0.067 0.000 1.010 338 S CA 0.695 58.922 58.200 0.046 0.000 0.972 338 S CB -0.194 63.027 63.200 0.035 0.000 0.774 338 S HN 0.507 nan 8.310 nan 0.000 0.501 339 K N 0.820 121.292 120.400 0.120 0.000 2.404 339 K HA 0.257 4.577 4.320 -0.001 0.000 0.194 339 K C 1.203 177.941 176.600 0.230 0.000 1.023 339 K CA 0.576 56.981 56.287 0.196 0.000 1.094 339 K CB -0.124 32.520 32.500 0.240 0.000 0.841 339 K HN 0.587 nan 8.250 nan 0.000 0.523 340 G N 1.588 110.456 108.800 0.113 0.000 2.182 340 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.248 340 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.248 340 G C -0.651 174.114 174.900 -0.224 0.000 1.042 340 G CA -0.060 45.004 45.100 -0.060 0.000 0.775 340 G HN 0.217 nan 8.290 nan 0.000 0.501 341 Y N -0.303 119.981 120.300 -0.026 0.000 2.468 341 Y HA 0.556 5.106 4.550 -0.001 0.000 0.342 341 Y C 0.884 176.747 175.900 -0.061 0.000 1.021 341 Y CA -1.117 56.961 58.100 -0.036 0.000 1.079 341 Y CB 1.330 39.804 38.460 0.024 0.000 1.226 341 Y HN 0.100 nan 8.280 nan 0.000 0.460 342 K N 3.307 123.684 120.400 -0.039 0.000 2.447 342 K HA 0.259 4.578 4.320 -0.001 0.000 0.281 342 K C -0.989 175.673 176.600 0.104 0.000 1.031 342 K CA 0.148 56.345 56.287 -0.150 0.000 1.019 342 K CB 0.400 32.470 32.500 -0.717 0.000 0.918 342 K HN 0.516 nan 8.250 nan 0.000 0.476 343 L N 4.895 126.180 121.223 0.103 0.000 2.404 343 L HA 0.341 4.681 4.340 -0.001 0.000 0.272 343 L C -0.847 176.088 176.870 0.110 0.000 0.980 343 L CA -0.785 54.140 54.840 0.141 0.000 0.836 343 L CB 0.866 42.973 42.059 0.081 0.000 1.238 343 L HN 0.558 nan 8.230 nan 0.000 0.408 344 L N 5.803 127.105 121.223 0.130 0.000 2.479 344 L HA 0.267 4.607 4.340 -0.001 0.000 0.270 344 L C -1.723 175.076 176.870 -0.119 0.000 1.236 344 L CA -1.456 53.400 54.840 0.027 0.000 0.823 344 L CB 0.024 42.060 42.059 -0.039 0.000 1.098 344 L HN 0.510 nan 8.230 nan 0.000 0.500 345 P HA 0.034 nan 4.420 nan 0.000 0.270 345 P C -2.198 174.765 177.300 -0.562 0.000 1.223 345 P CA -1.284 61.518 63.100 -0.497 0.000 0.785 345 P CB -0.024 31.136 31.700 -0.899 0.000 0.923 346 P HA -0.174 nan 4.420 nan 0.000 0.218 346 P C 1.152 178.305 177.300 -0.245 0.000 1.148 346 P CA 1.864 64.805 63.100 -0.265 0.000 0.822 346 P CB -0.516 31.103 31.700 -0.136 0.000 0.784 347 Y N -1.526 118.715 120.300 -0.098 0.000 2.502 347 Y HA 0.520 5.069 4.550 -0.001 0.000 0.295 347 Y C 0.505 176.266 175.900 -0.232 0.000 1.193 347 Y CA -1.220 56.795 58.100 -0.141 0.000 1.295 347 Y CB -0.888 37.504 38.460 -0.114 0.000 1.059 347 Y HN -0.192 nan 8.280 nan 0.000 0.514 348 L N 1.732 122.790 121.223 -0.275 0.000 2.438 348 L HA 0.661 5.001 4.340 -0.001 0.000 0.270 348 L C -1.172 175.536 176.870 -0.270 0.000 0.972 348 L CA -1.134 53.527 54.840 -0.298 0.000 0.831 348 L CB 1.507 43.305 42.059 -0.435 0.000 1.273 348 L HN 0.038 nan 8.230 nan 0.000 0.405 349 R N 2.805 123.155 120.500 -0.251 0.000 2.831 349 R HA 0.820 5.160 4.340 -0.001 0.000 0.266 349 R C -1.673 174.489 176.300 -0.230 0.000 1.051 349 R CA -0.834 55.139 56.100 -0.211 0.000 0.943 349 R CB 2.321 32.522 30.300 -0.164 0.000 1.228 349 R HN 0.387 nan 8.270 nan 0.000 0.467 350 V N 1.786 121.566 119.914 -0.224 0.000 2.876 350 V HA 0.585 4.705 4.120 -0.001 0.000 0.312 350 V C -0.404 175.538 176.094 -0.253 0.000 1.085 350 V CA -0.718 61.438 62.300 -0.239 0.000 0.945 350 V CB 2.604 34.268 31.823 -0.265 0.000 1.017 350 V HN 0.507 nan 8.190 nan 0.000 0.428 351 I N 3.158 123.591 120.570 -0.228 0.000 2.466 351 I HA 0.436 4.605 4.170 -0.001 0.000 0.289 351 I C -0.938 175.060 176.117 -0.198 0.000 1.026 351 I CA -0.693 60.472 61.300 -0.225 0.000 1.078 351 I CB 2.157 40.077 38.000 -0.134 0.000 1.249 351 I HN 0.563 nan 8.210 nan 0.000 0.429 352 Q N 4.441 124.096 119.800 -0.242 0.000 2.394 352 Q HA 0.462 4.802 4.340 -0.001 0.000 0.259 352 Q C 0.212 176.244 176.000 0.053 0.000 1.021 352 Q CA -0.252 55.492 55.803 -0.099 0.000 0.805 352 Q CB 1.584 30.273 28.738 -0.081 0.000 1.226 352 Q HN 0.790 nan 8.270 nan 0.000 0.476 353 G N 3.206 112.035 108.800 0.048 0.000 3.159 353 G HA2 0.108 4.067 3.960 -0.001 0.000 0.232 353 G HA3 0.108 4.067 3.960 -0.001 0.000 0.232 353 G C -0.288 174.659 174.900 0.079 0.000 1.116 353 G CA -0.305 44.870 45.100 0.125 0.000 0.767 353 G HN 0.550 nan 8.290 nan 0.000 0.547 354 D N 0.549 120.976 120.400 0.044 0.000 2.177 354 D HA 0.398 5.038 4.640 -0.001 0.000 0.247 354 D C 1.145 177.479 176.300 0.056 0.000 1.063 354 D CA 0.228 54.250 54.000 0.036 0.000 0.867 354 D CB 1.625 42.434 40.800 0.016 0.000 1.168 354 D HN 0.154 nan 8.370 nan 0.000 0.445 355 G N 1.472 110.301 108.800 0.050 0.000 2.321 355 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.287 355 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.287 355 G C 0.142 175.073 174.900 0.051 0.000 1.018 355 G CA 0.020 45.148 45.100 0.047 0.000 0.855 355 G HN 0.422 nan 8.290 nan 0.000 0.507 356 V N 2.247 122.201 119.914 0.068 0.000 2.318 356 V HA 0.467 4.587 4.120 -0.001 0.000 0.271 356 V C 0.301 176.409 176.094 0.022 0.000 1.030 356 V CA -0.270 62.062 62.300 0.053 0.000 0.844 356 V CB 1.070 32.964 31.823 0.119 0.000 1.015 356 V HN 0.560 nan 8.190 nan 0.000 0.460 357 D N 3.842 124.241 120.400 -0.001 0.000 2.654 357 D HA 0.306 4.945 4.640 -0.001 0.000 0.255 357 D C 1.375 177.661 176.300 -0.023 0.000 1.101 357 D CA -0.848 53.156 54.000 0.006 0.000 1.116 357 D CB 2.595 43.411 40.800 0.028 0.000 1.348 357 D HN 0.300 nan 8.370 nan 0.000 0.609 358 I N 0.191 120.765 120.570 0.007 0.000 2.208 358 I HA -0.298 3.872 4.170 -0.001 0.000 0.245 358 I C 1.605 177.697 176.117 -0.042 0.000 1.097 358 I CA 1.358 62.653 61.300 -0.009 0.000 1.363 358 I CB -0.137 37.889 38.000 0.044 0.000 1.051 358 I HN 0.250 nan 8.210 nan 0.000 0.413 359 N N 0.197 118.884 118.700 -0.022 0.000 2.080 359 N HA -0.138 4.601 4.740 -0.001 0.000 0.189 359 N C 1.761 177.242 175.510 -0.050 0.000 1.036 359 N CA 2.065 55.096 53.050 -0.031 0.000 0.846 359 N CB -0.769 37.714 38.487 -0.007 0.000 1.015 359 N HN 0.353 nan 8.380 nan 0.000 0.423 360 T N 2.329 116.858 114.554 -0.043 0.000 2.788 360 T HA -0.081 4.269 4.350 -0.001 0.000 0.268 360 T C 2.010 176.644 174.700 -0.109 0.000 1.044 360 T CA 0.430 62.500 62.100 -0.050 0.000 1.139 360 T CB -0.319 68.537 68.868 -0.020 0.000 0.867 360 T HN 0.065 nan 8.240 nan 0.000 0.454 361 L N 1.417 122.539 121.223 -0.168 0.000 2.043 361 L HA -0.149 4.191 4.340 -0.001 0.000 0.212 361 L C 2.473 179.147 176.870 -0.327 0.000 1.075 361 L CA 1.895 56.533 54.840 -0.337 0.000 0.752 361 L CB -0.805 41.038 42.059 -0.359 0.000 0.891 361 L HN 0.152 nan 8.230 nan 0.000 0.432 362 Q N 0.294 119.961 119.800 -0.222 0.000 1.948 362 Q HA -0.263 4.077 4.340 -0.001 0.000 0.205 362 Q C 2.066 177.939 176.000 -0.213 0.000 0.992 362 Q CA 2.563 58.237 55.803 -0.214 0.000 0.849 362 Q CB -0.494 28.180 28.738 -0.105 0.000 0.918 362 Q HN 0.653 nan 8.270 nan 0.000 0.421 363 E N -0.109 120.020 120.200 -0.117 0.000 2.114 363 E HA -0.219 4.130 4.350 -0.001 0.000 0.199 363 E C 2.133 178.690 176.600 -0.072 0.000 1.008 363 E CA 1.506 57.864 56.400 -0.069 0.000 0.810 363 E CB -0.366 29.315 29.700 -0.031 0.000 0.739 363 E HN 0.462 nan 8.360 nan 0.000 0.456 364 I N 0.609 121.127 120.570 -0.086 0.000 2.113 364 I HA -0.269 3.901 4.170 -0.001 0.000 0.238 364 I C 2.417 178.508 176.117 -0.042 0.000 1.070 364 I CA 1.002 62.286 61.300 -0.026 0.000 1.332 364 I CB -0.375 37.640 38.000 0.024 0.000 1.044 364 I HN -0.002 nan 8.210 nan 0.000 0.402 365 V N 0.415 120.217 119.914 -0.186 0.000 2.407 365 V HA -0.235 3.885 4.120 -0.001 0.000 0.248 365 V C 2.549 178.453 176.094 -0.317 0.000 1.055 365 V CA 1.632 63.775 62.300 -0.261 0.000 1.049 365 V CB -0.662 30.831 31.823 -0.550 0.000 0.662 365 V HN 0.405 nan 8.190 nan 0.000 0.455 366 E N 0.839 120.829 120.200 -0.350 0.000 2.031 366 E HA -0.181 4.169 4.350 -0.001 0.000 0.193 366 E C 2.379 179.019 176.600 0.067 0.000 0.994 366 E CA 1.664 58.010 56.400 -0.090 0.000 0.800 366 E CB -0.748 28.938 29.700 -0.022 0.000 0.752 366 E HN 0.559 nan 8.360 nan 0.000 0.447 367 G N 0.714 109.541 108.800 0.044 0.000 2.442 367 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.219 367 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.219 367 G C 1.749 176.744 174.900 0.157 0.000 1.141 367 G CA 1.107 46.264 45.100 0.096 0.000 0.763 367 G HN 0.207 nan 8.290 nan 0.000 0.554 368 M N 0.048 119.743 119.600 0.158 0.000 2.086 368 M HA -0.041 4.438 4.480 -0.001 0.000 0.261 368 M C 2.571 179.070 176.300 0.332 0.000 1.067 368 M CA 1.534 56.988 55.300 0.255 0.000 1.116 368 M CB -0.280 32.446 32.600 0.210 0.000 1.348 368 M HN 0.182 nan 8.290 nan 0.000 0.407 369 K N 0.858 121.436 120.400 0.296 0.000 2.009 369 K HA -0.212 4.107 4.320 -0.001 0.000 0.210 369 K C 1.683 178.506 176.600 0.371 0.000 1.049 369 K CA 1.704 58.227 56.287 0.392 0.000 0.929 369 K CB -0.228 32.500 32.500 0.380 0.000 0.714 369 K HN 0.465 nan 8.250 nan 0.000 0.440 370 Q N -0.118 119.834 119.800 0.254 0.000 2.508 370 Q HA -0.067 4.273 4.340 -0.001 0.000 0.214 370 Q C 0.881 176.966 176.000 0.140 0.000 0.979 370 Q CA 0.772 56.679 55.803 0.173 0.000 0.911 370 Q CB 0.208 29.029 28.738 0.138 0.000 0.969 370 Q HN 0.105 nan 8.270 nan 0.000 0.504 371 K N 0.145 120.660 120.400 0.192 0.000 2.414 371 K HA 0.125 4.445 4.320 -0.001 0.000 0.204 371 K C -0.151 176.463 176.600 0.024 0.000 1.026 371 K CA 0.017 56.401 56.287 0.162 0.000 1.108 371 K CB 0.764 33.459 32.500 0.324 0.000 0.855 371 K HN 0.102 nan 8.250 nan 0.000 0.517 372 K N -0.928 119.497 120.400 0.041 0.000 3.446 372 K HA -0.191 4.128 4.320 -0.001 0.000 0.312 372 K C -0.679 175.917 176.600 -0.008 0.000 1.329 372 K CA 0.923 57.138 56.287 -0.120 0.000 0.935 372 K CB -1.713 30.592 32.500 -0.325 0.000 1.281 372 K HN 0.159 nan 8.250 nan 0.000 0.457 373 W N 1.707 123.157 121.300 0.251 0.000 2.361 373 W HA 0.336 4.996 4.660 -0.001 0.000 0.309 373 W C 0.940 177.588 176.519 0.215 0.000 1.122 373 W CA -0.590 56.873 57.345 0.195 0.000 1.208 373 W CB 1.507 31.034 29.460 0.112 0.000 1.246 373 W HN -0.022 nan 8.180 nan 0.000 0.490 374 S N 3.024 118.992 115.700 0.447 0.000 2.585 374 S HA 0.111 4.581 4.470 -0.001 0.000 0.273 374 S C 1.138 175.839 174.600 0.168 0.000 1.339 374 S CA -0.486 57.841 58.200 0.213 0.000 1.028 374 S CB 0.502 63.808 63.200 0.177 0.000 0.906 374 S HN 0.409 nan 8.310 nan 0.000 0.528 375 I N 3.293 123.918 120.570 0.092 0.000 2.928 375 I HA -0.002 4.168 4.170 -0.001 0.000 0.266 375 I C 2.043 178.210 176.117 0.084 0.000 1.234 375 I CA 0.882 62.251 61.300 0.114 0.000 1.483 375 I CB -1.527 36.555 38.000 0.138 0.000 1.097 375 I HN 0.746 nan 8.210 nan 0.000 0.455 376 E N 1.111 121.351 120.200 0.067 0.000 2.160 376 E HA -0.199 4.151 4.350 -0.001 0.000 0.195 376 E C 1.680 178.290 176.600 0.016 0.000 0.991 376 E CA 0.906 57.334 56.400 0.047 0.000 0.810 376 E CB -0.066 29.659 29.700 0.042 0.000 0.742 376 E HN 0.512 nan 8.360 nan 0.000 0.466 377 N N 0.208 118.921 118.700 0.022 0.000 2.309 377 N HA -0.063 4.676 4.740 -0.001 0.000 0.182 377 N C 0.143 175.577 175.510 -0.125 0.000 1.018 377 N CA 0.679 53.706 53.050 -0.037 0.000 0.876 377 N CB 0.450 38.938 38.487 0.000 0.000 0.972 377 N HN -0.037 nan 8.380 nan 0.000 0.434 378 V N 0.107 119.937 119.914 -0.140 0.000 2.914 378 V HA 0.441 4.561 4.120 -0.001 0.000 0.314 378 V C -0.068 175.818 176.094 -0.346 0.000 1.084 378 V CA -0.880 61.236 62.300 -0.307 0.000 0.963 378 V CB 2.107 33.660 31.823 -0.450 0.000 1.025 378 V HN 0.167 nan 8.190 nan 0.000 0.432 379 S N 1.784 117.203 115.700 -0.468 0.000 2.634 379 S HA 0.910 5.380 4.470 -0.001 0.000 0.296 379 S C -1.291 172.949 174.600 -0.600 0.000 1.104 379 S CA -0.592 57.429 58.200 -0.299 0.000 0.920 379 S CB 2.032 65.199 63.200 -0.055 0.000 1.111 379 S HN 0.343 nan 8.310 nan 0.000 0.493 380 F N -0.533 119.414 119.950 -0.006 0.000 2.611 380 F HA 0.837 5.363 4.527 -0.001 0.000 0.324 380 F C 0.730 176.528 175.800 -0.004 0.000 1.061 380 F CA -0.524 57.473 58.000 -0.006 0.000 0.954 380 F CB 2.282 41.262 39.000 -0.034 0.000 1.301 380 F HN 1.009 nan 8.300 nan 0.000 0.482 381 G N -0.075 108.890 108.800 0.274 0.000 2.571 381 G HA2 0.598 4.557 3.960 -0.001 0.000 0.304 381 G HA3 0.598 4.557 3.960 -0.001 0.000 0.304 381 G C -1.708 173.333 174.900 0.236 0.000 1.314 381 G CA -0.903 44.340 45.100 0.238 0.000 0.975 381 G HN 0.756 nan 8.290 nan 0.000 0.485 382 S N 0.350 116.110 115.700 0.100 0.000 2.547 382 S HA 0.834 5.303 4.470 -0.001 0.000 0.281 382 S C 0.392 175.046 174.600 0.089 0.000 1.118 382 S CA -0.068 58.180 58.200 0.079 0.000 0.947 382 S CB 1.991 65.183 63.200 -0.014 0.000 1.053 382 S HN 1.147 nan 8.310 nan 0.000 0.482 383 G N 1.337 110.207 108.800 0.117 0.000 3.198 383 G HA2 0.491 4.451 3.960 -0.001 0.000 0.203 383 G HA3 0.491 4.451 3.960 -0.001 0.000 0.203 383 G C 1.048 175.995 174.900 0.078 0.000 1.950 383 G CA -0.072 45.099 45.100 0.118 0.000 0.798 383 G HN 1.129 nan 8.290 nan 0.000 0.720 384 G N 0.521 109.369 108.800 0.081 0.000 2.653 384 G HA2 0.213 4.172 3.960 -0.001 0.000 0.212 384 G HA3 0.213 4.172 3.960 -0.001 0.000 0.212 384 G C 1.534 176.480 174.900 0.078 0.000 1.138 384 G CA 1.487 46.635 45.100 0.079 0.000 0.782 384 G HN 0.749 nan 8.290 nan 0.000 0.535 385 A N -0.025 122.837 122.820 0.069 0.000 2.021 385 A HA 0.340 4.660 4.320 -0.001 0.000 0.216 385 A C 2.056 179.682 177.584 0.070 0.000 1.163 385 A CA 0.573 52.650 52.037 0.067 0.000 0.676 385 A CB -0.003 19.031 19.000 0.057 0.000 0.818 385 A HN 0.356 nan 8.150 nan 0.000 0.453 386 L N -1.433 119.821 121.223 0.053 0.000 2.731 386 L HA 0.307 4.647 4.340 -0.001 0.000 0.240 386 L C 1.361 178.261 176.870 0.049 0.000 1.120 386 L CA 0.161 55.027 54.840 0.044 0.000 0.913 386 L CB 0.216 42.276 42.059 0.002 0.000 1.213 386 L HN 0.277 nan 8.230 nan 0.000 0.515 387 L N -1.289 119.984 121.223 0.084 0.000 2.749 387 L HA 0.221 4.561 4.340 -0.001 0.000 0.242 387 L C 0.609 177.632 176.870 0.255 0.000 1.103 387 L CA 0.148 55.082 54.840 0.157 0.000 0.906 387 L CB 0.647 42.777 42.059 0.119 0.000 1.228 387 L HN 0.166 nan 8.230 nan 0.000 0.517 388 Q N -0.028 119.877 119.800 0.176 0.000 2.873 388 Q HA 0.315 4.655 4.340 -0.001 0.000 0.297 388 Q C 0.161 176.255 176.000 0.156 0.000 1.064 388 Q CA -0.551 55.350 55.803 0.165 0.000 0.816 388 Q CB 1.448 30.251 28.738 0.109 0.000 1.481 388 Q HN 0.048 nan 8.270 nan 0.000 0.488 389 K N -0.580 119.903 120.400 0.137 0.000 3.426 389 K HA -0.177 4.143 4.320 -0.001 0.000 0.315 389 K C -1.188 175.496 176.600 0.139 0.000 1.293 389 K CA 0.763 57.119 56.287 0.115 0.000 0.955 389 K CB -1.175 31.380 32.500 0.091 0.000 1.238 389 K HN 0.537 nan 8.250 nan 0.000 0.441 390 L N 1.287 122.639 121.223 0.215 0.000 2.317 390 L HA 0.476 4.816 4.340 -0.001 0.000 0.281 390 L C 0.595 177.666 176.870 0.336 0.000 1.024 390 L CA -0.315 54.683 54.840 0.263 0.000 0.810 390 L CB 1.797 44.056 42.059 0.334 0.000 1.240 390 L HN 0.256 nan 8.230 nan 0.000 0.427 391 T N -1.843 112.790 114.554 0.130 0.000 2.838 391 T HA 0.399 4.749 4.350 -0.001 0.000 0.292 391 T C 0.802 175.161 174.700 -0.570 0.000 1.113 391 T CA -0.920 61.028 62.100 -0.253 0.000 1.008 391 T CB 1.697 70.448 68.868 -0.195 0.000 1.259 391 T HN 0.495 nan 8.240 nan 0.000 0.520 392 R N 0.175 120.020 120.500 -1.092 0.000 2.159 392 R HA -0.077 4.263 4.340 -0.001 0.000 0.237 392 R C 1.414 177.521 176.300 -0.321 0.000 1.131 392 R CA 1.633 57.255 56.100 -0.796 0.000 0.982 392 R CB -0.349 29.465 30.300 -0.811 0.000 0.868 392 R HN 0.643 nan 8.270 nan 0.000 0.453 393 D N 0.763 121.006 120.400 -0.262 0.000 2.263 393 D HA -0.140 4.500 4.640 -0.001 0.000 0.208 393 D C 1.814 178.062 176.300 -0.087 0.000 0.971 393 D CA 0.691 54.606 54.000 -0.141 0.000 0.867 393 D CB 0.023 40.758 40.800 -0.108 0.000 0.929 393 D HN 0.092 nan 8.370 nan 0.000 0.492 394 L N 0.346 121.518 121.223 -0.086 0.000 2.012 394 L HA -0.136 4.204 4.340 -0.001 0.000 0.210 394 L C 1.863 178.678 176.870 -0.093 0.000 1.073 394 L CA 1.591 56.382 54.840 -0.080 0.000 0.748 394 L CB -0.095 41.888 42.059 -0.127 0.000 0.891 394 L HN -0.005 nan 8.230 nan 0.000 0.431 395 L N -1.161 120.016 121.223 -0.076 0.000 2.769 395 L HA 0.190 4.530 4.340 -0.001 0.000 0.240 395 L C 0.633 177.489 176.870 -0.023 0.000 1.163 395 L CA -0.017 54.802 54.840 -0.035 0.000 0.962 395 L CB -0.482 41.576 42.059 -0.002 0.000 1.258 395 L HN 0.389 nan 8.230 nan 0.000 0.513 396 N N 0.543 119.211 118.700 -0.054 0.000 2.725 396 N HA -0.186 4.554 4.740 -0.001 0.000 0.251 396 N C -0.049 175.384 175.510 -0.129 0.000 1.031 396 N CA -0.366 52.635 53.050 -0.082 0.000 0.720 396 N CB -0.500 37.954 38.487 -0.054 0.000 0.930 396 N HN 0.347 nan 8.380 nan 0.000 0.543 397 C N 0.954 120.176 119.300 -0.131 0.000 2.638 397 C HA 0.253 4.713 4.460 -0.001 0.000 0.410 397 C C 1.005 175.781 174.990 -0.356 0.000 1.404 397 C CA -0.019 58.856 59.018 -0.238 0.000 1.651 397 C CB 0.009 27.780 27.740 0.052 0.000 2.495 397 C HN 0.412 nan 8.230 nan 0.000 0.606 398 S N 2.951 118.301 115.700 -0.584 0.000 2.538 398 S HA 0.751 5.220 4.470 -0.001 0.000 0.288 398 S C -1.190 173.097 174.600 -0.521 0.000 1.108 398 S CA -0.439 57.508 58.200 -0.422 0.000 0.971 398 S CB 0.833 63.855 63.200 -0.298 0.000 1.041 398 S HN 0.575 nan 8.310 nan 0.000 0.483 399 F N 4.045 123.761 119.950 -0.391 0.000 2.477 399 F HA 0.706 5.232 4.527 -0.001 0.000 0.335 399 F C -0.429 175.212 175.800 -0.266 0.000 1.130 399 F CA -0.307 57.501 58.000 -0.321 0.000 0.948 399 F CB 1.099 40.081 39.000 -0.029 0.000 1.154 399 F HN 0.584 nan 8.300 nan 0.000 0.439 400 K N 4.818 124.757 120.400 -0.769 0.000 2.551 400 K HA 0.340 4.660 4.320 -0.001 0.000 0.269 400 K C -1.683 174.718 176.600 -0.332 0.000 0.949 400 K CA -0.939 55.122 56.287 -0.376 0.000 0.849 400 K CB 2.095 34.452 32.500 -0.237 0.000 1.411 400 K HN 0.668 nan 8.250 nan 0.000 0.432 401 C N 2.006 121.293 119.300 -0.021 0.000 2.585 401 C HA 0.239 4.699 4.460 -0.001 0.000 0.406 401 C C 1.485 176.595 174.990 0.200 0.000 1.312 401 C CA 0.286 59.376 59.018 0.120 0.000 1.924 401 C CB -0.835 27.025 27.740 0.200 0.000 2.578 401 C HN 0.885 nan 8.230 nan 0.000 0.580 402 S N 3.372 119.271 115.700 0.332 0.000 2.632 402 S HA 0.235 4.705 4.470 -0.001 0.000 0.237 402 S C -0.365 174.455 174.600 0.365 0.000 1.037 402 S CA -0.162 58.247 58.200 0.348 0.000 1.009 402 S CB 0.065 63.504 63.200 0.399 0.000 0.974 402 S HN 0.965 nan 8.310 nan 0.000 0.544 403 Y N 0.522 120.955 120.300 0.222 0.000 2.482 403 Y HA 0.640 5.189 4.550 -0.001 0.000 0.334 403 Y C -1.837 174.152 175.900 0.149 0.000 1.091 403 Y CA -1.064 57.106 58.100 0.117 0.000 1.027 403 Y CB 1.706 40.144 38.460 -0.037 0.000 1.306 403 Y HN 0.011 nan 8.280 nan 0.000 0.446 404 V N 5.748 125.454 119.914 -0.345 0.000 2.925 404 V HA 0.625 4.745 4.120 -0.001 0.000 0.311 404 V C -1.296 174.489 176.094 -0.515 0.000 1.104 404 V CA -0.968 61.156 62.300 -0.294 0.000 0.954 404 V CB 2.197 34.003 31.823 -0.028 0.000 1.022 404 V HN 0.563 nan 8.190 nan 0.000 0.427 405 V N 2.849 122.542 119.914 -0.369 0.000 2.349 405 V HA 0.558 4.677 4.120 -0.001 0.000 0.284 405 V C -0.195 175.805 176.094 -0.156 0.000 1.014 405 V CA -0.189 61.939 62.300 -0.286 0.000 0.826 405 V CB 1.787 33.470 31.823 -0.234 0.000 1.009 405 V HN 0.993 nan 8.190 nan 0.000 0.431 406 T N 3.688 118.172 114.554 -0.118 0.000 2.841 406 T HA 0.384 4.733 4.350 -0.001 0.000 0.285 406 T C 0.373 175.034 174.700 -0.065 0.000 0.991 406 T CA -0.463 61.584 62.100 -0.089 0.000 0.966 406 T CB 0.939 69.771 68.868 -0.060 0.000 0.962 406 T HN 0.681 nan 8.240 nan 0.000 0.438 407 N N 1.725 120.388 118.700 -0.062 0.000 2.740 407 N HA -0.225 4.515 4.740 -0.001 0.000 0.248 407 N C 1.180 176.671 175.510 -0.033 0.000 1.062 407 N CA 1.957 54.981 53.050 -0.043 0.000 0.704 407 N CB -1.289 37.177 38.487 -0.035 0.000 0.968 407 N HN 1.339 nan 8.380 nan 0.000 0.547 408 G N -1.873 106.906 108.800 -0.035 0.000 2.257 408 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.267 408 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.267 408 G C 0.127 175.016 174.900 -0.019 0.000 0.984 408 G CA 0.655 45.743 45.100 -0.021 0.000 0.626 408 G HN 0.502 nan 8.290 nan 0.000 0.540 409 L N 1.420 122.625 121.223 -0.030 0.000 2.276 409 L HA 0.598 4.938 4.340 -0.001 0.000 0.286 409 L C 1.201 178.041 176.870 -0.050 0.000 1.061 409 L CA -0.295 54.532 54.840 -0.022 0.000 0.807 409 L CB 1.388 43.436 42.059 -0.018 0.000 1.177 409 L HN 0.165 nan 8.230 nan 0.000 0.429 410 G N 3.154 111.949 108.800 -0.009 0.000 2.355 410 G HA2 0.490 4.450 3.960 -0.001 0.000 0.276 410 G HA3 0.490 4.450 3.960 -0.001 0.000 0.276 410 G C -0.481 174.425 174.900 0.010 0.000 1.198 410 G CA -0.181 44.904 45.100 -0.025 0.000 0.876 410 G HN 0.329 nan 8.290 nan 0.000 0.478 411 V N 2.930 122.791 119.914 -0.088 0.000 2.914 411 V HA 0.444 4.564 4.120 -0.001 0.000 0.314 411 V C -0.611 175.535 176.094 0.086 0.000 1.084 411 V CA -1.313 60.992 62.300 0.008 0.000 0.963 411 V CB 2.306 34.118 31.823 -0.019 0.000 1.025 411 V HN 0.701 nan 8.190 nan 0.000 0.432 412 N N 1.238 120.006 118.700 0.114 0.000 2.400 412 N HA 0.593 5.332 4.740 -0.001 0.000 0.288 412 N C -0.536 175.037 175.510 0.105 0.000 1.024 412 N CA -0.232 52.905 53.050 0.146 0.000 0.894 412 N CB 2.337 40.894 38.487 0.116 0.000 1.173 412 N HN 0.368 nan 8.380 nan 0.000 0.487 426 K N 1.017 121.491 120.400 0.124 0.000 2.202 426 K HA 0.442 4.761 4.320 -0.001 0.000 0.264 426 K C -0.622 175.981 176.600 0.005 0.000 1.010 426 K CA -0.311 55.950 56.287 -0.043 0.000 0.940 426 K CB 0.491 32.784 32.500 -0.345 0.000 0.983 426 K HN 0.334 nan 8.250 nan 0.000 0.475 427 K N 0.743 121.128 120.400 -0.025 0.000 2.259 427 K HA 0.477 4.797 4.320 -0.001 0.000 0.249 427 K C 0.112 176.697 176.600 -0.025 0.000 0.942 427 K CA -0.692 55.604 56.287 0.016 0.000 0.816 427 K CB 1.808 34.320 32.500 0.020 0.000 1.155 427 K HN 0.780 nan 8.250 nan 0.000 0.428 428 G N 1.717 110.529 108.800 0.019 0.000 2.641 428 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.254 428 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.254 428 G C -0.721 173.966 174.900 -0.355 0.000 1.315 428 G CA -0.512 44.501 45.100 -0.144 0.000 0.907 428 G HN 0.630 nan 8.290 nan 0.000 0.572 429 R N -0.551 119.528 120.500 -0.702 0.000 2.491 429 R HA 0.493 4.833 4.340 -0.001 0.000 0.283 429 R C 0.423 176.551 176.300 -0.286 0.000 1.072 429 R CA -0.002 55.636 56.100 -0.770 0.000 1.048 429 R CB 0.195 30.027 30.300 -0.780 0.000 0.983 429 R HN 0.435 nan 8.270 nan 0.000 0.450 430 L N 0.990 122.180 121.223 -0.055 0.000 2.303 430 L HA 0.616 4.956 4.340 -0.001 0.000 0.266 430 L C -0.135 176.759 176.870 0.040 0.000 1.011 430 L CA -0.814 54.020 54.840 -0.009 0.000 0.818 430 L CB 2.090 44.109 42.059 -0.067 0.000 1.326 430 L HN 0.739 nan 8.230 nan 0.000 0.435 431 S N 0.680 116.388 115.700 0.014 0.000 2.550 431 S HA 0.622 5.092 4.470 -0.001 0.000 0.270 431 S C -1.277 173.227 174.600 -0.160 0.000 1.145 431 S CA -0.860 57.316 58.200 -0.041 0.000 0.852 431 S CB 1.760 65.013 63.200 0.089 0.000 1.119 431 S HN 0.534 nan 8.310 nan 0.000 0.465 432 L N 2.779 123.790 121.223 -0.354 0.000 2.325 432 L HA 0.661 5.001 4.340 -0.001 0.000 0.278 432 L C -0.876 175.637 176.870 -0.595 0.000 1.023 432 L CA -0.480 54.189 54.840 -0.284 0.000 0.811 432 L CB 1.262 43.246 42.059 -0.125 0.000 1.249 432 L HN 0.862 nan 8.230 nan 0.000 0.431 433 H N 3.240 122.333 119.070 0.038 0.000 2.980 433 H HA 0.404 4.960 4.556 -0.001 0.000 0.367 433 H C -1.278 173.978 175.328 -0.120 0.000 1.206 433 H CA -0.858 55.189 56.048 -0.002 0.000 1.126 433 H CB 2.593 32.374 29.762 0.032 0.000 1.838 433 H HN 0.454 nan 8.280 nan 0.000 0.552 434 R N 1.463 121.916 120.500 -0.078 0.000 2.480 434 R HA 0.297 4.636 4.340 -0.001 0.000 0.306 434 R C -0.201 175.991 176.300 -0.181 0.000 0.958 434 R CA -0.473 55.406 56.100 -0.370 0.000 0.861 434 R CB 1.184 31.143 30.300 -0.568 0.000 1.171 434 R HN 0.822 nan 8.270 nan 0.000 0.445 435 T N 0.976 115.404 114.554 -0.211 0.000 2.788 435 T HA 0.272 4.621 4.350 -0.001 0.000 0.287 435 T C -1.326 173.346 174.700 -0.047 0.000 1.007 435 T CA -1.318 60.744 62.100 -0.062 0.000 1.005 435 T CB 1.016 69.822 68.868 -0.104 0.000 1.012 435 T HN 0.472 nan 8.240 nan 0.000 0.530 436 P HA -0.001 nan 4.420 nan 0.000 0.222 436 P C 1.155 178.441 177.300 -0.025 0.000 1.147 436 P CA 0.938 64.034 63.100 -0.006 0.000 0.790 436 P CB -0.298 31.409 31.700 0.011 0.000 0.780 437 A N -0.414 122.388 122.820 -0.030 0.000 2.238 437 A HA 0.426 4.746 4.320 -0.001 0.000 0.208 437 A C 1.609 179.158 177.584 -0.057 0.000 1.177 437 A CA 0.712 52.729 52.037 -0.033 0.000 0.804 437 A CB -1.122 17.864 19.000 -0.024 0.000 0.823 437 A HN 0.265 nan 8.150 nan 0.000 0.482 438 G N -1.016 107.723 108.800 -0.103 0.000 2.149 438 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.235 438 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.235 438 G C 0.197 174.975 174.900 -0.203 0.000 1.018 438 G CA 0.340 45.347 45.100 -0.155 0.000 0.728 438 G HN 0.616 nan 8.290 nan 0.000 0.508 439 T N 0.229 114.658 114.554 -0.210 0.000 2.929 439 T HA 0.670 5.020 4.350 -0.001 0.000 0.284 439 T C -0.247 174.282 174.700 -0.285 0.000 1.014 439 T CA -0.267 61.747 62.100 -0.143 0.000 1.051 439 T CB 1.299 70.120 68.868 -0.079 0.000 1.028 439 T HN 0.186 nan 8.240 nan 0.000 0.485 440 F N 1.365 121.278 119.950 -0.063 0.000 2.404 440 F HA 0.620 5.147 4.527 -0.001 0.000 0.339 440 F C 0.022 175.764 175.800 -0.096 0.000 1.105 440 F CA -0.734 57.225 58.000 -0.067 0.000 1.087 440 F CB 1.313 40.288 39.000 -0.042 0.000 1.143 440 F HN 0.127 nan 8.300 nan 0.000 0.491 441 V N 1.853 121.789 119.914 0.036 0.000 2.733 441 V HA 0.381 4.501 4.120 -0.001 0.000 0.306 441 V C -0.527 175.590 176.094 0.038 0.000 1.084 441 V CA -0.861 61.419 62.300 -0.033 0.000 0.905 441 V CB 2.227 33.908 31.823 -0.236 0.000 1.010 441 V HN 0.730 nan 8.190 nan 0.000 0.424 442 T N 6.112 120.680 114.554 0.023 0.000 2.733 442 T HA 0.572 4.921 4.350 -0.001 0.000 0.294 442 T C -0.175 174.543 174.700 0.031 0.000 0.956 442 T CA -0.191 61.922 62.100 0.022 0.000 0.987 442 T CB 0.389 69.232 68.868 -0.042 0.000 0.920 442 T HN 0.344 nan 8.240 nan 0.000 0.470 443 L N 3.677 124.964 121.223 0.107 0.000 2.350 443 L HA 0.480 4.820 4.340 -0.001 0.000 0.275 443 L C 0.764 177.640 176.870 0.010 0.000 1.099 443 L CA -0.575 54.312 54.840 0.078 0.000 0.808 443 L CB 1.008 43.150 42.059 0.137 0.000 1.149 443 L HN 0.612 nan 8.230 nan 0.000 0.442 444 E N 1.083 121.268 120.200 -0.024 0.000 2.303 444 E HA 0.250 4.599 4.350 -0.001 0.000 0.254 444 E C -0.454 176.100 176.600 -0.077 0.000 0.979 444 E CA -0.851 55.509 56.400 -0.067 0.000 0.843 444 E CB 0.890 30.549 29.700 -0.068 0.000 1.245 444 E HN 0.464 nan 8.360 nan 0.000 0.413 445 E N -0.266 119.867 120.200 -0.112 0.000 2.365 445 E HA -0.316 4.034 4.350 -0.001 0.000 0.237 445 E C 0.468 176.979 176.600 -0.149 0.000 1.238 445 E CA 0.329 56.651 56.400 -0.130 0.000 0.718 445 E CB -1.691 27.968 29.700 -0.068 0.000 1.218 445 E HN 0.954 nan 8.360 nan 0.000 0.387 446 G N -0.009 108.683 108.800 -0.180 0.000 2.175 446 G HA2 -0.416 3.544 3.960 -0.001 0.000 0.265 446 G HA3 -0.416 3.544 3.960 -0.001 0.000 0.265 446 G C 0.951 175.808 174.900 -0.072 0.000 0.979 446 G CA 0.741 45.751 45.100 -0.150 0.000 0.663 446 G HN 0.241 nan 8.290 nan 0.000 0.533 447 K N 0.462 120.831 120.400 -0.051 0.000 2.286 447 K HA -0.105 4.215 4.320 -0.001 0.000 0.203 447 K C 2.594 179.183 176.600 -0.019 0.000 1.045 447 K CA 1.413 57.682 56.287 -0.031 0.000 0.935 447 K CB -0.878 31.611 32.500 -0.018 0.000 0.737 447 K HN 0.588 nan 8.250 nan 0.000 0.460 448 G N 1.890 110.707 108.800 0.028 0.000 2.448 448 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.219 448 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.219 448 G C 1.048 175.977 174.900 0.048 0.000 1.127 448 G CA 0.585 45.743 45.100 0.095 0.000 0.766 448 G HN 0.281 nan 8.290 nan 0.000 0.552 449 D N 0.573 120.984 120.400 0.019 0.000 2.265 449 D HA -0.070 4.569 4.640 -0.001 0.000 0.208 449 D C 2.129 178.424 176.300 -0.008 0.000 0.977 449 D CA 0.455 54.463 54.000 0.013 0.000 0.871 449 D CB -0.048 40.747 40.800 -0.009 0.000 0.925 449 D HN 0.328 nan 8.370 nan 0.000 0.485 450 L N 0.635 121.835 121.223 -0.040 0.000 2.675 450 L HA 0.013 4.353 4.340 -0.001 0.000 0.239 450 L C 0.220 177.031 176.870 -0.099 0.000 1.151 450 L CA 0.156 54.956 54.840 -0.067 0.000 0.905 450 L CB -0.565 41.443 42.059 -0.085 0.000 1.057 450 L HN -0.056 nan 8.230 nan 0.000 0.435 451 E N 0.220 120.372 120.200 -0.079 0.000 2.328 451 E HA -0.232 4.117 4.350 -0.001 0.000 0.233 451 E C -0.204 176.262 176.600 -0.223 0.000 1.219 451 E CA 0.385 56.715 56.400 -0.116 0.000 0.717 451 E CB -1.199 28.445 29.700 -0.094 0.000 1.210 451 E HN 0.612 nan 8.360 nan 0.000 0.381 452 E N -0.034 119.990 120.200 -0.294 0.000 2.259 452 E HA 0.177 4.527 4.350 -0.001 0.000 0.281 452 E C -0.383 175.950 176.600 -0.446 0.000 1.037 452 E CA -0.392 55.736 56.400 -0.454 0.000 0.854 452 E CB 0.251 29.707 29.700 -0.408 0.000 1.051 452 E HN 0.216 nan 8.360 nan 0.000 0.409 453 Y N 1.300 121.451 120.300 -0.248 0.000 3.568 453 Y HA -0.292 4.258 4.550 -0.001 0.000 0.220 453 Y C 0.838 176.662 175.900 -0.125 0.000 1.319 453 Y CA 0.507 58.495 58.100 -0.187 0.000 1.629 453 Y CB -2.018 36.335 38.460 -0.178 0.000 1.515 453 Y HN 1.008 nan 8.280 nan 0.000 0.613 454 G N -1.056 107.694 108.800 -0.083 0.000 2.553 454 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.242 454 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.242 454 G C -0.552 174.285 174.900 -0.106 0.000 1.277 454 G CA -0.112 44.910 45.100 -0.130 0.000 0.910 454 G HN 0.614 nan 8.290 nan 0.000 0.576 455 H N 0.781 119.969 119.070 0.197 0.000 2.483 455 H HA 0.473 5.029 4.556 -0.001 0.000 0.338 455 H C 0.133 175.572 175.328 0.185 0.000 1.152 455 H CA -0.134 56.033 56.048 0.199 0.000 1.264 455 H CB 1.251 31.093 29.762 0.133 0.000 1.510 455 H HN 0.587 nan 8.280 nan 0.000 0.530 456 D N 1.329 121.876 120.400 0.246 0.000 2.493 456 D HA -0.063 4.577 4.640 -0.001 0.000 0.240 456 D C 0.997 177.241 176.300 -0.094 0.000 1.142 456 D CA 0.202 54.156 54.000 -0.077 0.000 0.872 456 D CB 0.717 41.515 40.800 -0.003 0.000 1.173 456 D HN 0.416 nan 8.370 nan 0.000 0.467 457 L N 2.997 124.090 121.223 -0.215 0.000 2.492 457 L HA 0.081 4.421 4.340 -0.001 0.000 0.223 457 L C 0.709 177.314 176.870 -0.441 0.000 1.132 457 L CA 0.063 54.770 54.840 -0.222 0.000 0.850 457 L CB -0.195 41.813 42.059 -0.085 0.000 0.966 457 L HN 0.275 nan 8.230 nan 0.000 0.454 458 L N 0.077 121.110 121.223 -0.317 0.000 2.349 458 L HA 0.241 4.581 4.340 -0.001 0.000 0.275 458 L C -0.231 176.484 176.870 -0.258 0.000 1.115 458 L CA -0.244 54.449 54.840 -0.246 0.000 0.820 458 L CB 0.438 42.447 42.059 -0.084 0.000 1.135 458 L HN 0.066 nan 8.230 nan 0.000 0.445 459 H N 0.609 119.745 119.070 0.110 0.000 2.679 459 H HA 0.287 4.843 4.556 -0.001 0.000 0.367 459 H C -0.531 174.874 175.328 0.128 0.000 1.162 459 H CA -0.846 55.274 56.048 0.120 0.000 1.181 459 H CB 1.943 31.797 29.762 0.154 0.000 1.693 459 H HN 0.429 nan 8.280 nan 0.000 0.538 460 T N 2.309 117.008 114.554 0.242 0.000 2.769 460 T HA 0.132 4.482 4.350 -0.001 0.000 0.293 460 T C 1.604 176.406 174.700 0.171 0.000 0.931 460 T CA -0.190 62.016 62.100 0.177 0.000 1.139 460 T CB 0.015 68.958 68.868 0.125 0.000 0.881 460 T HN 0.515 nan 8.240 nan 0.000 0.532 461 V N 1.504 121.536 119.914 0.197 0.000 3.621 461 V HA 0.548 4.667 4.120 -0.001 0.000 0.263 461 V C 0.050 176.273 176.094 0.215 0.000 1.272 461 V CA 0.020 62.437 62.300 0.194 0.000 1.080 461 V CB -0.322 31.641 31.823 0.234 0.000 0.816 461 V HN 0.630 nan 8.190 nan 0.000 0.451 462 F N 1.148 121.127 119.950 0.048 0.000 2.574 462 F HA 0.756 5.283 4.527 -0.001 0.000 0.313 462 F C -0.738 175.083 175.800 0.036 0.000 1.130 462 F CA -0.875 57.142 58.000 0.028 0.000 0.936 462 F CB 1.844 40.850 39.000 0.010 0.000 1.219 462 F HN -0.038 nan 8.300 nan 0.000 0.445 463 K N 4.832 124.961 120.400 -0.451 0.000 2.616 463 K HA 0.281 4.600 4.320 -0.001 0.000 0.255 463 K C -1.053 175.326 176.600 -0.369 0.000 0.995 463 K CA -0.566 55.581 56.287 -0.233 0.000 0.860 463 K CB 0.836 33.289 32.500 -0.079 0.000 1.264 463 K HN 0.740 nan 8.250 nan 0.000 0.451 464 N N 2.820 121.381 118.700 -0.231 0.000 2.696 464 N HA -0.207 4.532 4.740 -0.001 0.000 0.256 464 N C 0.507 175.921 175.510 -0.160 0.000 1.031 464 N CA 1.759 54.718 53.050 -0.152 0.000 0.730 464 N CB -1.232 37.214 38.487 -0.068 0.000 0.894 464 N HN 1.121 nan 8.380 nan 0.000 0.544 465 G N -1.767 106.824 108.800 -0.349 0.000 2.184 465 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.264 465 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.264 465 G C -0.082 174.588 174.900 -0.382 0.000 0.975 465 G CA 0.872 45.866 45.100 -0.177 0.000 0.642 465 G HN 0.437 nan 8.290 nan 0.000 0.536 466 K N 0.374 120.373 120.400 -0.669 0.000 2.270 466 K HA 0.616 4.936 4.320 -0.001 0.000 0.255 466 K C -0.039 176.295 176.600 -0.444 0.000 0.936 466 K CA -0.825 55.233 56.287 -0.382 0.000 0.809 466 K CB 2.542 34.929 32.500 -0.187 0.000 1.131 466 K HN 0.087 nan 8.250 nan 0.000 0.427 467 V N 3.283 123.115 119.914 -0.136 0.000 2.405 467 V HA -0.000 4.120 4.120 -0.001 0.000 0.264 467 V C 1.649 177.719 176.094 -0.040 0.000 1.048 467 V CA 0.175 62.479 62.300 0.008 0.000 0.966 467 V CB 0.278 32.140 31.823 0.066 0.000 1.015 467 V HN 0.935 nan 8.190 nan 0.000 0.477 468 T N 1.428 115.962 114.554 -0.033 0.000 3.067 468 T HA 0.117 4.466 4.350 -0.001 0.000 0.257 468 T C 0.539 175.218 174.700 -0.036 0.000 1.105 468 T CA 0.225 62.303 62.100 -0.038 0.000 1.104 468 T CB 0.199 69.051 68.868 -0.027 0.000 0.925 468 T HN 0.506 nan 8.240 nan 0.000 0.498 469 K N 1.180 121.566 120.400 -0.024 0.000 2.565 469 K HA 0.459 4.778 4.320 -0.001 0.000 0.251 469 K C -1.397 175.125 176.600 -0.129 0.000 0.956 469 K CA -0.478 55.748 56.287 -0.102 0.000 0.809 469 K CB 1.910 34.358 32.500 -0.086 0.000 1.267 469 K HN 0.268 nan 8.250 nan 0.000 0.438 470 S N 1.882 117.433 115.700 -0.247 0.000 2.671 470 S HA 0.651 5.121 4.470 -0.001 0.000 0.299 470 S C -1.214 173.150 174.600 -0.393 0.000 1.116 470 S CA -0.737 57.354 58.200 -0.181 0.000 0.912 470 S CB 0.930 64.086 63.200 -0.073 0.000 1.130 470 S HN 0.441 nan 8.310 nan 0.000 0.501 471 Y N 0.689 121.057 120.300 0.113 0.000 2.462 471 Y HA 0.610 5.160 4.550 -0.001 0.000 0.346 471 Y C 0.739 176.795 175.900 0.259 0.000 0.976 471 Y CA -0.742 57.465 58.100 0.178 0.000 1.044 471 Y CB 2.132 40.729 38.460 0.228 0.000 1.230 471 Y HN 0.956 nan 8.280 nan 0.000 0.455 472 S N 1.076 116.984 115.700 0.347 0.000 2.632 472 S HA 0.180 4.649 4.470 -0.001 0.000 0.267 472 S C 0.538 175.389 174.600 0.419 0.000 1.276 472 S CA -0.448 57.956 58.200 0.339 0.000 0.998 472 S CB 0.515 63.840 63.200 0.208 0.000 0.953 472 S HN 0.649 nan 8.310 nan 0.000 0.547 473 F N 1.057 121.147 119.950 0.233 0.000 2.365 473 F HA 0.005 4.531 4.527 -0.001 0.000 0.300 473 F C 1.768 177.579 175.800 0.017 0.000 1.090 473 F CA 1.176 59.222 58.000 0.076 0.000 1.408 473 F CB -0.377 38.627 39.000 0.006 0.000 1.060 473 F HN 0.642 nan 8.300 nan 0.000 0.534 474 D N 0.217 120.690 120.400 0.122 0.000 2.117 474 D HA -0.184 4.456 4.640 -0.001 0.000 0.197 474 D C 1.997 178.276 176.300 -0.035 0.000 0.987 474 D CA 1.532 55.545 54.000 0.022 0.000 0.829 474 D CB -0.338 40.501 40.800 0.065 0.000 0.961 474 D HN 0.464 nan 8.370 nan 0.000 0.460 475 E N 0.559 120.784 120.200 0.041 0.000 2.106 475 E HA -0.100 4.250 4.350 -0.001 0.000 0.192 475 E C 2.398 178.970 176.600 -0.047 0.000 0.984 475 E CA 0.445 56.879 56.400 0.056 0.000 0.806 475 E CB 0.087 29.914 29.700 0.212 0.000 0.750 475 E HN 0.067 nan 8.360 nan 0.000 0.458 476 V N 1.420 121.256 119.914 -0.130 0.000 2.287 476 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 476 V C 2.297 178.138 176.094 -0.422 0.000 1.053 476 V CA 1.922 64.037 62.300 -0.308 0.000 1.027 476 V CB -0.486 31.003 31.823 -0.555 0.000 0.646 476 V HN 0.199 nan 8.190 nan 0.000 0.447 477 R N -0.164 120.017 120.500 -0.531 0.000 2.096 477 R HA -0.188 4.151 4.340 -0.001 0.000 0.235 477 R C 2.444 178.586 176.300 -0.263 0.000 1.127 477 R CA 1.675 57.508 56.100 -0.445 0.000 0.968 477 R CB -0.340 29.715 30.300 -0.409 0.000 0.861 477 R HN 0.491 nan 8.270 nan 0.000 0.440 478 K N 0.696 120.988 120.400 -0.180 0.000 2.026 478 K HA -0.135 4.185 4.320 -0.001 0.000 0.208 478 K C 1.587 178.128 176.600 -0.098 0.000 1.048 478 K CA 1.571 57.792 56.287 -0.110 0.000 0.929 478 K CB 0.028 32.494 32.500 -0.056 0.000 0.713 478 K HN 0.086 nan 8.250 nan 0.000 0.439 479 N N 0.503 119.144 118.700 -0.099 0.000 2.289 479 N HA -0.122 4.617 4.740 -0.001 0.000 0.184 479 N C 1.275 176.728 175.510 -0.095 0.000 1.016 479 N CA 1.273 54.279 53.050 -0.073 0.000 0.872 479 N CB -0.131 38.313 38.487 -0.071 0.000 0.973 479 N HN 0.295 nan 8.380 nan 0.000 0.433 480 A N 0.079 122.805 122.820 -0.156 0.000 2.275 480 A HA 0.059 4.378 4.320 -0.001 0.000 0.212 480 A C 1.025 178.509 177.584 -0.167 0.000 1.201 480 A CA -0.145 51.792 52.037 -0.167 0.000 0.843 480 A CB -0.037 18.818 19.000 -0.242 0.000 0.873 480 A HN 0.108 nan 8.150 nan 0.000 0.492 481 Q N 0.323 120.032 119.800 -0.152 0.000 2.469 481 Q HA 0.234 4.574 4.340 -0.001 0.000 0.279 481 Q C -0.189 175.740 176.000 -0.117 0.000 1.097 481 Q CA 0.426 56.141 55.803 -0.147 0.000 0.951 481 Q CB 0.117 28.784 28.738 -0.118 0.000 1.297 481 Q HN 0.512 nan 8.270 nan 0.000 0.465 482 L N 3.068 124.217 121.223 -0.124 0.000 2.426 482 L HA 0.154 4.494 4.340 -0.001 0.000 0.271 482 L C 0.962 177.795 176.870 -0.062 0.000 1.169 482 L CA -0.187 54.597 54.840 -0.094 0.000 0.836 482 L CB 0.301 42.299 42.059 -0.102 0.000 1.112 482 L HN 0.722 nan 8.230 nan 0.000 0.465 483 N N 0.000 118.675 118.700 -0.041 0.000 1.763 483 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 483 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 483 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 483 N HN 0.000 nan 8.380 nan 0.000 0.667