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 3f1s_1_A DATA FIRST_RESID 39 DATA SEQUENCE ASEEEKAWLM ASRQQLAKET SNFGFSLLRK ISMRHDGNMV FSPFGMSLAM DATA SEQUENCE TGLMLGATGP TETQIKRGLH LQALKPTKPG LLPSLFKGLR ETLSRNLELG DATA SEQUENCE LTQGSFAFIH KDFDVKETFF NLSKRYFDTE CVPMNFRNAS QAKRLMNHYI DATA SEQUENCE NKETRGKIPK LFDEINPETK LILVDYILFK GKWLTPFDPV FTEVDTFHLD DATA SEQUENCE KYKTIKVPMM YGAGKFASTF DKNFRCHVLK LPYQGNATML VVLMEKMGDH DATA SEQUENCE LALEDYLTTD LVETWLRNMK TRNMEVFFPK FKLDQKYEMH ELLRQMGIRR DATA SEQUENCE IFSPFADLSE LSATGRNLQV SRVLQRTVIE VDERGTEAVA GILSEITAYS DATA SEQUENCE MPPVIKVDRP FHFMIYEETS GMLLFLGRVV NPTLL 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 39 A HA 0.000 nan 4.320 nan 0.000 0.244 39 A C 0.000 177.596 177.584 0.020 0.000 1.274 39 A CA 0.000 52.052 52.037 0.024 0.000 0.836 39 A CB 0.000 19.024 19.000 0.041 0.000 0.831 40 S N -0.400 115.310 115.700 0.017 0.000 2.661 40 S HA 0.430 4.769 4.470 -0.219 0.000 0.265 40 S C 0.956 175.571 174.600 0.026 0.000 1.225 40 S CA 0.664 58.873 58.200 0.015 0.000 0.986 40 S CB 0.930 64.134 63.200 0.007 0.000 1.008 40 S HN 0.969 nan 8.310 nan 0.000 0.565 41 E N 0.838 121.052 120.200 0.023 0.000 2.028 41 E HA -0.197 4.021 4.350 -0.219 0.000 0.191 41 E C 2.028 178.653 176.600 0.042 0.000 0.988 41 E CA 1.408 57.825 56.400 0.028 0.000 0.799 41 E CB -0.255 29.457 29.700 0.021 0.000 0.755 41 E HN 0.819 nan 8.360 nan 0.000 0.447 42 E N 0.533 120.758 120.200 0.041 0.000 2.204 42 E HA -0.218 4.000 4.350 -0.219 0.000 0.194 42 E C 1.681 178.340 176.600 0.098 0.000 0.989 42 E CA 1.045 57.482 56.400 0.061 0.000 0.824 42 E CB -0.226 29.499 29.700 0.043 0.000 0.756 42 E HN 0.430 nan 8.360 nan 0.000 0.477 43 E N 1.235 121.479 120.200 0.073 0.000 2.072 43 E HA -0.077 4.142 4.350 -0.219 0.000 0.190 43 E C 2.093 178.792 176.600 0.165 0.000 0.982 43 E CA 0.852 57.309 56.400 0.096 0.000 0.803 43 E CB 0.052 29.770 29.700 0.029 0.000 0.755 43 E HN 0.227 nan 8.360 nan 0.000 0.453 44 K N 0.643 121.107 120.400 0.108 0.000 2.057 44 K HA -0.119 4.069 4.320 -0.219 0.000 0.207 44 K C 2.183 178.842 176.600 0.099 0.000 1.049 44 K CA 1.038 57.383 56.287 0.096 0.000 0.931 44 K CB -0.133 32.400 32.500 0.056 0.000 0.714 44 K HN 0.039 nan 8.250 nan 0.000 0.440 45 A N 0.865 123.744 122.820 0.098 0.000 1.883 45 A HA -0.224 3.965 4.320 -0.219 0.000 0.217 45 A C 1.956 179.603 177.584 0.105 0.000 1.186 45 A CA 1.575 53.661 52.037 0.081 0.000 0.624 45 A CB -1.030 18.017 19.000 0.078 0.000 0.822 45 A HN 0.620 nan 8.150 nan 0.000 0.444 46 W N 0.542 121.837 121.300 -0.010 0.000 2.338 46 W HA -0.167 4.361 4.660 -0.219 0.000 0.304 46 W C 1.846 178.354 176.519 -0.017 0.000 1.212 46 W CA 1.966 59.304 57.345 -0.012 0.000 1.264 46 W CB -0.297 29.157 29.460 -0.010 0.000 1.142 46 W HN 0.280 nan 8.180 nan 0.000 0.512 47 L N 0.685 122.052 121.223 0.240 0.000 1.955 47 L HA -0.340 3.868 4.340 -0.219 0.000 0.213 47 L C 2.850 179.635 176.870 -0.143 0.000 1.072 47 L CA 2.394 57.274 54.840 0.067 0.000 0.755 47 L CB -1.169 40.987 42.059 0.162 0.000 0.888 47 L HN 0.182 nan 8.230 nan 0.000 0.432 48 M N -1.182 118.373 119.600 -0.075 0.000 2.159 48 M HA -0.100 4.249 4.480 -0.219 0.000 0.263 48 M C 2.304 178.514 176.300 -0.150 0.000 1.063 48 M CA 1.971 57.214 55.300 -0.095 0.000 1.110 48 M CB -0.850 31.721 32.600 -0.048 0.000 1.374 48 M HN 0.141 nan 8.290 nan 0.000 0.411 49 A N 0.787 123.501 122.820 -0.177 0.000 1.933 49 A HA -0.077 4.111 4.320 -0.219 0.000 0.218 49 A C 2.204 179.600 177.584 -0.315 0.000 1.175 49 A CA 2.063 53.974 52.037 -0.210 0.000 0.628 49 A CB -0.823 18.064 19.000 -0.188 0.000 0.814 49 A HN 0.641 nan 8.150 nan 0.000 0.444 50 S N -0.957 114.436 115.700 -0.511 0.000 2.603 50 S HA 0.050 4.388 4.470 -0.219 0.000 0.220 50 S C 1.735 176.111 174.600 -0.374 0.000 0.967 50 S CA 0.231 58.073 58.200 -0.597 0.000 0.920 50 S CB -0.117 62.372 63.200 -1.186 0.000 0.773 50 S HN 0.571 nan 8.310 nan 0.000 0.529 51 R N 1.233 121.570 120.500 -0.272 0.000 2.066 51 R HA -0.067 4.142 4.340 -0.219 0.000 0.232 51 R C 2.433 178.642 176.300 -0.152 0.000 1.131 51 R CA 1.285 57.269 56.100 -0.195 0.000 0.955 51 R CB -0.256 29.957 30.300 -0.145 0.000 0.851 51 R HN 0.269 nan 8.270 nan 0.000 0.432 52 Q N 0.447 120.168 119.800 -0.132 0.000 2.061 52 Q HA -0.225 3.983 4.340 -0.219 0.000 0.204 52 Q C 2.086 178.033 176.000 -0.087 0.000 0.984 52 Q CA 1.768 57.513 55.803 -0.095 0.000 0.846 52 Q CB -0.054 28.634 28.738 -0.084 0.000 0.902 52 Q HN 0.308 nan 8.270 nan 0.000 0.421 53 Q N -0.438 119.294 119.800 -0.114 0.000 2.084 53 Q HA -0.191 4.017 4.340 -0.219 0.000 0.202 53 Q C 1.914 177.871 176.000 -0.071 0.000 0.978 53 Q CA 1.200 56.950 55.803 -0.088 0.000 0.844 53 Q CB -0.140 28.527 28.738 -0.117 0.000 0.898 53 Q HN 0.365 nan 8.270 nan 0.000 0.426 54 L N 0.513 121.666 121.223 -0.117 0.000 2.046 54 L HA -0.122 4.087 4.340 -0.219 0.000 0.208 54 L C 2.158 179.000 176.870 -0.046 0.000 1.077 54 L CA 2.237 57.013 54.840 -0.107 0.000 0.747 54 L CB -0.909 41.022 42.059 -0.213 0.000 0.896 54 L HN 0.249 nan 8.230 nan 0.000 0.432 55 A N -0.574 122.218 122.820 -0.045 0.000 1.858 55 A HA -0.239 3.950 4.320 -0.219 0.000 0.216 55 A C 2.325 179.930 177.584 0.036 0.000 1.190 55 A CA 2.006 54.046 52.037 0.005 0.000 0.617 55 A CB -0.545 18.451 19.000 -0.006 0.000 0.827 55 A HN 0.491 nan 8.150 nan 0.000 0.443 56 K N -0.451 119.961 120.400 0.021 0.000 2.044 56 K HA -0.169 4.020 4.320 -0.219 0.000 0.210 56 K C 1.993 178.627 176.600 0.056 0.000 1.049 56 K CA 1.558 57.871 56.287 0.043 0.000 0.927 56 K CB -0.180 32.336 32.500 0.027 0.000 0.713 56 K HN 0.429 nan 8.250 nan 0.000 0.443 57 E N 0.163 120.397 120.200 0.057 0.000 2.106 57 E HA -0.109 4.109 4.350 -0.219 0.000 0.192 57 E C 2.088 178.721 176.600 0.055 0.000 0.984 57 E CA 1.270 57.724 56.400 0.090 0.000 0.806 57 E CB -0.361 29.412 29.700 0.121 0.000 0.750 57 E HN 0.299 nan 8.360 nan 0.000 0.458 58 T N 1.157 115.757 114.554 0.076 0.000 2.915 58 T HA -0.107 4.112 4.350 -0.219 0.000 0.269 58 T C 2.100 176.833 174.700 0.054 0.000 1.071 58 T CA 1.466 63.652 62.100 0.143 0.000 1.132 58 T CB -0.135 68.838 68.868 0.176 0.000 0.878 58 T HN 0.276 nan 8.240 nan 0.000 0.479 59 S N 1.956 117.620 115.700 -0.060 0.000 2.414 59 S HA -0.038 4.300 4.470 -0.219 0.000 0.227 59 S C 1.950 176.256 174.600 -0.490 0.000 1.022 59 S CA 0.467 58.474 58.200 -0.322 0.000 0.958 59 S CB -0.349 62.776 63.200 -0.124 0.000 0.797 59 S HN 0.303 nan 8.310 nan 0.000 0.493 60 N N 1.270 119.879 118.700 -0.152 0.000 2.188 60 N HA -0.001 4.607 4.740 -0.219 0.000 0.184 60 N C 1.347 176.625 175.510 -0.388 0.000 1.018 60 N CA 1.225 54.220 53.050 -0.092 0.000 0.858 60 N CB -0.662 37.825 38.487 -0.000 0.000 0.989 60 N HN 0.562 nan 8.380 nan 0.000 0.426 61 F N 1.629 121.160 119.950 -0.698 0.000 2.126 61 F HA -0.058 4.336 4.527 -0.221 0.000 0.299 61 F C 2.170 177.859 175.800 -0.184 0.000 1.096 61 F CA 1.741 59.434 58.000 -0.512 0.000 1.255 61 F CB -0.828 38.028 39.000 -0.239 0.000 0.997 61 F HN -0.029 nan 8.300 nan 0.000 0.479 62 G N -0.131 108.351 108.800 -0.530 0.000 2.446 62 G HA2 -0.281 3.548 3.960 -0.219 0.000 0.217 62 G HA3 -0.281 3.548 3.960 -0.219 0.000 0.217 62 G C 1.528 176.258 174.900 -0.284 0.000 1.168 62 G CA 1.028 45.822 45.100 -0.509 0.000 0.771 62 G HN 0.395 nan 8.290 nan 0.000 0.551 63 F N 1.164 121.041 119.950 -0.122 0.000 2.234 63 F HA 0.048 4.444 4.527 -0.219 0.000 0.299 63 F C 2.980 178.724 175.800 -0.093 0.000 1.087 63 F CA 0.892 58.843 58.000 -0.081 0.000 1.340 63 F CB -0.750 38.205 39.000 -0.075 0.000 1.031 63 F HN 0.223 nan 8.300 nan 0.000 0.500 64 S N 0.144 115.865 115.700 0.036 0.000 2.368 64 S HA -0.134 4.205 4.470 -0.219 0.000 0.224 64 S C 2.098 176.645 174.600 -0.089 0.000 1.029 64 S CA 0.808 59.014 58.200 0.011 0.000 0.988 64 S CB -0.473 62.785 63.200 0.096 0.000 0.838 64 S HN 0.243 nan 8.310 nan 0.000 0.462 65 L N 1.512 122.586 121.223 -0.248 0.000 2.093 65 L HA 0.152 4.361 4.340 -0.219 0.000 0.208 65 L C 2.075 178.738 176.870 -0.345 0.000 1.085 65 L CA 1.399 56.011 54.840 -0.379 0.000 0.755 65 L CB -0.997 40.649 42.059 -0.688 0.000 0.904 65 L HN 0.431 nan 8.230 nan 0.000 0.435 66 L N -0.060 121.102 121.223 -0.102 0.000 2.012 66 L HA -0.225 3.984 4.340 -0.219 0.000 0.210 66 L C 2.636 179.485 176.870 -0.034 0.000 1.073 66 L CA 1.838 56.696 54.840 0.029 0.000 0.748 66 L CB -0.685 41.509 42.059 0.224 0.000 0.891 66 L HN 0.258 nan 8.230 nan 0.000 0.431 67 R N -0.735 119.749 120.500 -0.027 0.000 2.152 67 R HA -0.114 4.095 4.340 -0.219 0.000 0.232 67 R C 2.092 178.350 176.300 -0.070 0.000 1.117 67 R CA 1.003 57.080 56.100 -0.038 0.000 0.981 67 R CB -0.199 30.080 30.300 -0.034 0.000 0.870 67 R HN 0.352 nan 8.270 nan 0.000 0.451 68 K N 0.746 121.079 120.400 -0.111 0.000 2.031 68 K HA -0.035 4.154 4.320 -0.219 0.000 0.205 68 K C 2.086 178.596 176.600 -0.150 0.000 1.049 68 K CA 1.059 57.269 56.287 -0.128 0.000 0.939 68 K CB -0.271 32.139 32.500 -0.150 0.000 0.717 68 K HN 0.198 nan 8.250 nan 0.000 0.438 69 I N 1.426 121.866 120.570 -0.216 0.000 2.208 69 I HA -0.263 3.776 4.170 -0.219 0.000 0.245 69 I C 2.084 178.170 176.117 -0.052 0.000 1.097 69 I CA 1.091 62.268 61.300 -0.205 0.000 1.363 69 I CB -0.260 37.479 38.000 -0.434 0.000 1.051 69 I HN 0.020 nan 8.210 nan 0.000 0.413 70 S N 0.191 115.870 115.700 -0.035 0.000 2.419 70 S HA -0.106 4.232 4.470 -0.219 0.000 0.233 70 S C 1.957 176.548 174.600 -0.015 0.000 1.016 70 S CA 1.007 59.218 58.200 0.018 0.000 0.974 70 S CB -0.117 63.102 63.200 0.031 0.000 0.786 70 S HN 0.328 nan 8.310 nan 0.000 0.492 71 M N 0.945 120.512 119.600 -0.055 0.000 2.279 71 M HA -0.002 4.347 4.480 -0.219 0.000 0.264 71 M C 1.670 177.906 176.300 -0.106 0.000 1.062 71 M CA 1.391 56.649 55.300 -0.070 0.000 1.099 71 M CB -0.773 31.782 32.600 -0.075 0.000 1.394 71 M HN 0.297 nan 8.290 nan 0.000 0.426 72 R N -1.702 118.692 120.500 -0.175 0.000 2.307 72 R HA 0.128 4.337 4.340 -0.219 0.000 0.200 72 R C -0.014 175.993 176.300 -0.488 0.000 0.893 72 R CA 0.253 56.140 56.100 -0.355 0.000 1.042 72 R CB 0.572 30.574 30.300 -0.498 0.000 1.059 72 R HN 0.332 nan 8.270 nan 0.000 0.530 73 H N -0.087 118.999 119.070 0.027 0.000 2.782 73 H HA 0.170 4.595 4.556 -0.217 0.000 0.347 73 H C -0.486 174.874 175.328 0.054 0.000 1.038 73 H CA -0.678 55.404 56.048 0.057 0.000 1.255 73 H CB 2.183 32.011 29.762 0.109 0.000 1.623 73 H HN -0.099 nan 8.280 nan 0.000 0.525 74 D N 1.905 122.410 120.400 0.174 0.000 2.355 74 D HA 0.063 4.571 4.640 -0.219 0.000 0.206 74 D C 1.549 177.933 176.300 0.140 0.000 1.010 74 D CA 0.393 54.472 54.000 0.131 0.000 0.875 74 D CB 0.733 41.593 40.800 0.100 0.000 0.966 74 D HN 0.696 nan 8.370 nan 0.000 0.512 75 G N -0.041 108.840 108.800 0.134 0.000 2.531 75 G HA2 0.091 3.919 3.960 -0.219 0.000 0.253 75 G HA3 0.091 3.919 3.960 -0.219 0.000 0.253 75 G C 0.309 175.239 174.900 0.049 0.000 1.439 75 G CA -0.436 44.714 45.100 0.084 0.000 1.056 75 G HN -0.022 nan 8.290 nan 0.000 0.555 76 N N 0.336 119.039 118.700 0.005 0.000 2.395 76 N HA 0.225 4.834 4.740 -0.219 0.000 0.246 76 N C -0.141 175.396 175.510 0.045 0.000 1.246 76 N CA 0.533 53.572 53.050 -0.019 0.000 0.879 76 N CB 0.767 39.233 38.487 -0.035 0.000 1.098 76 N HN 0.292 nan 8.380 nan 0.000 0.444 77 M N 1.892 121.538 119.600 0.076 0.000 2.325 77 M HA 0.352 4.701 4.480 -0.219 0.000 0.285 77 M C -2.028 174.397 176.300 0.208 0.000 1.119 77 M CA -0.620 54.793 55.300 0.188 0.000 0.959 77 M CB 1.518 34.214 32.600 0.160 0.000 1.737 77 M HN 0.256 nan 8.290 nan 0.000 0.486 78 V N 7.294 127.421 119.914 0.355 0.000 2.924 78 V HA 0.850 4.838 4.120 -0.219 0.000 0.300 78 V C -1.995 174.425 176.094 0.543 0.000 1.227 78 V CA -0.382 62.124 62.300 0.344 0.000 0.954 78 V CB 2.365 34.418 31.823 0.384 0.000 1.055 78 V HN 0.895 nan 8.190 nan 0.000 0.429 79 F N 2.910 122.995 119.950 0.226 0.000 2.789 79 F HA 0.869 5.266 4.527 -0.217 0.000 0.319 79 F C -0.777 175.093 175.800 0.116 0.000 1.168 79 F CA -0.800 57.323 58.000 0.204 0.000 0.934 79 F CB 1.631 40.689 39.000 0.097 0.000 1.375 79 F HN 0.463 nan 8.300 nan 0.000 0.480 80 S N 1.374 117.080 115.700 0.010 0.000 2.669 80 S HA 0.518 4.857 4.470 -0.219 0.000 0.315 80 S C -2.311 172.275 174.600 -0.024 0.000 1.106 80 S CA -1.522 56.546 58.200 -0.219 0.000 1.107 80 S CB 1.118 64.180 63.200 -0.230 0.000 0.990 80 S HN 0.460 nan 8.310 nan 0.000 0.471 81 P HA -0.083 nan 4.420 nan 0.000 0.215 81 P C 1.160 178.627 177.300 0.278 0.000 1.153 81 P CA 0.745 63.924 63.100 0.133 0.000 0.853 81 P CB -0.004 31.646 31.700 -0.083 0.000 0.788 82 F N 0.788 120.741 119.950 0.004 0.000 2.075 82 F HA -0.088 4.306 4.527 -0.221 0.000 0.297 82 F C 2.278 178.114 175.800 0.061 0.000 1.113 82 F CA 2.188 60.219 58.000 0.052 0.000 1.218 82 F CB -1.252 37.722 39.000 -0.044 0.000 0.984 82 F HN -0.136 nan 8.300 nan 0.000 0.472 83 G N 0.598 109.306 108.800 -0.153 0.000 2.469 83 G HA2 -0.268 3.560 3.960 -0.219 0.000 0.220 83 G HA3 -0.268 3.560 3.960 -0.219 0.000 0.220 83 G C 1.577 176.369 174.900 -0.179 0.000 1.136 83 G CA 1.144 46.096 45.100 -0.245 0.000 0.759 83 G HN 0.311 nan 8.290 nan 0.000 0.562 84 M N 0.792 120.400 119.600 0.014 0.000 2.099 84 M HA 0.011 4.359 4.480 -0.219 0.000 0.262 84 M C 2.786 179.039 176.300 -0.079 0.000 1.067 84 M CA 1.332 56.686 55.300 0.091 0.000 1.124 84 M CB -1.151 31.679 32.600 0.383 0.000 1.353 84 M HN 0.330 nan 8.290 nan 0.000 0.410 85 S N 0.729 116.360 115.700 -0.115 0.000 2.368 85 S HA -0.101 4.237 4.470 -0.219 0.000 0.225 85 S C 1.990 176.236 174.600 -0.590 0.000 1.030 85 S CA 1.008 59.015 58.200 -0.321 0.000 0.999 85 S CB -0.328 62.822 63.200 -0.083 0.000 0.844 85 S HN 0.473 nan 8.310 nan 0.000 0.459 86 L N 1.057 121.846 121.223 -0.724 0.000 1.990 86 L HA -0.140 4.069 4.340 -0.219 0.000 0.213 86 L C 2.564 178.984 176.870 -0.750 0.000 1.072 86 L CA 1.899 56.140 54.840 -0.999 0.000 0.755 86 L CB -0.788 40.791 42.059 -0.799 0.000 0.889 86 L HN 0.427 nan 8.230 nan 0.000 0.432 87 A N -0.463 122.057 122.820 -0.500 0.000 1.877 87 A HA -0.221 3.968 4.320 -0.219 0.000 0.216 87 A C 2.187 179.521 177.584 -0.415 0.000 1.186 87 A CA 1.948 53.753 52.037 -0.387 0.000 0.620 87 A CB -0.472 18.404 19.000 -0.208 0.000 0.822 87 A HN 0.507 nan 8.150 nan 0.000 0.443 88 M N -0.400 118.983 119.600 -0.362 0.000 2.200 88 M HA -0.067 4.281 4.480 -0.219 0.000 0.265 88 M C 2.108 178.156 176.300 -0.421 0.000 1.066 88 M CA 1.768 56.888 55.300 -0.300 0.000 1.127 88 M CB -1.887 30.590 32.600 -0.204 0.000 1.379 88 M HN 0.422 nan 8.290 nan 0.000 0.420 89 T N 0.502 114.700 114.554 -0.594 0.000 2.833 89 T HA -0.083 4.135 4.350 -0.219 0.000 0.269 89 T C 1.841 175.968 174.700 -0.955 0.000 1.054 89 T CA 1.500 63.222 62.100 -0.631 0.000 1.135 89 T CB -0.637 67.827 68.868 -0.674 0.000 0.869 89 T HN 0.608 nan 8.240 nan 0.000 0.466 90 G N 1.373 109.311 108.800 -1.437 0.000 2.422 90 G HA2 -0.132 3.697 3.960 -0.219 0.000 0.218 90 G HA3 -0.132 3.697 3.960 -0.219 0.000 0.218 90 G C 1.425 175.976 174.900 -0.581 0.000 1.146 90 G CA 0.376 44.597 45.100 -1.464 0.000 0.769 90 G HN 0.459 nan 8.290 nan 0.000 0.547 91 L N -0.189 120.826 121.223 -0.346 0.000 2.275 91 L HA 0.026 4.234 4.340 -0.219 0.000 0.215 91 L C 2.950 179.790 176.870 -0.049 0.000 1.119 91 L CA 0.490 55.277 54.840 -0.088 0.000 0.790 91 L CB -0.262 41.722 42.059 -0.126 0.000 0.919 91 L HN 0.246 nan 8.230 nan 0.000 0.443 92 M N -0.654 118.860 119.600 -0.144 0.000 2.279 92 M HA -0.220 4.129 4.480 -0.219 0.000 0.264 92 M C 2.175 178.472 176.300 -0.005 0.000 1.062 92 M CA 1.525 56.778 55.300 -0.079 0.000 1.099 92 M CB -0.290 32.252 32.600 -0.096 0.000 1.394 92 M HN 0.264 nan 8.290 nan 0.000 0.426 93 L N -0.649 120.574 121.223 0.001 0.000 2.081 93 L HA -0.197 4.012 4.340 -0.219 0.000 0.212 93 L C 2.398 179.418 176.870 0.249 0.000 1.080 93 L CA 1.413 56.290 54.840 0.062 0.000 0.754 93 L CB -0.887 41.062 42.059 -0.183 0.000 0.893 93 L HN 0.428 nan 8.230 nan 0.000 0.433 94 G N -1.341 107.680 108.800 0.369 0.000 2.833 94 G HA2 0.326 4.155 3.960 -0.219 0.000 0.210 94 G HA3 0.326 4.155 3.960 -0.219 0.000 0.210 94 G C 0.523 175.441 174.900 0.030 0.000 1.139 94 G CA 0.422 45.630 45.100 0.182 0.000 0.771 94 G HN 0.334 nan 8.290 nan 0.000 0.535 95 A N 0.684 123.514 122.820 0.017 0.000 2.316 95 A HA 0.688 4.877 4.320 -0.219 0.000 0.284 95 A C 0.444 178.017 177.584 -0.018 0.000 1.115 95 A CA 0.290 52.309 52.037 -0.030 0.000 0.812 95 A CB 0.514 19.478 19.000 -0.060 0.000 1.064 95 A HN 0.542 nan 8.150 nan 0.000 0.489 96 T N -1.058 113.482 114.554 -0.023 0.000 2.901 96 T HA 0.788 5.006 4.350 -0.219 0.000 0.293 96 T C 0.496 175.184 174.700 -0.020 0.000 1.084 96 T CA 0.232 62.323 62.100 -0.016 0.000 1.008 96 T CB 1.140 70.004 68.868 -0.007 0.000 1.170 96 T HN 2.619 nan 8.240 nan 0.000 0.509 97 G N 2.066 110.855 108.800 -0.018 0.000 2.601 97 G HA2 -0.148 3.681 3.960 -0.219 0.000 0.252 97 G HA3 -0.148 3.681 3.960 -0.219 0.000 0.252 97 G C -1.961 172.924 174.900 -0.024 0.000 1.294 97 G CA -0.084 45.005 45.100 -0.018 0.000 0.912 97 G HN 0.755 nan 8.290 nan 0.000 0.574 98 P HA -0.028 nan 4.420 nan 0.000 0.218 98 P C 2.066 179.344 177.300 -0.038 0.000 1.148 98 P CA 2.476 65.559 63.100 -0.028 0.000 0.822 98 P CB -0.259 31.425 31.700 -0.026 0.000 0.784 99 T N -0.537 113.992 114.554 -0.042 0.000 2.665 99 T HA -0.233 3.985 4.350 -0.219 0.000 0.268 99 T C 1.719 176.369 174.700 -0.083 0.000 1.035 99 T CA 1.638 63.695 62.100 -0.070 0.000 1.151 99 T CB -0.570 68.256 68.868 -0.070 0.000 0.862 99 T HN 0.357 nan 8.240 nan 0.000 0.438 100 E N 0.079 120.243 120.200 -0.061 0.000 2.028 100 E HA -0.114 4.104 4.350 -0.219 0.000 0.190 100 E C 2.307 178.876 176.600 -0.051 0.000 0.984 100 E CA 1.225 57.590 56.400 -0.058 0.000 0.800 100 E CB -0.047 29.630 29.700 -0.039 0.000 0.758 100 E HN 0.362 nan 8.360 nan 0.000 0.448 101 T N 1.176 115.708 114.554 -0.038 0.000 2.759 101 T HA -0.187 4.032 4.350 -0.219 0.000 0.269 101 T C 1.819 176.501 174.700 -0.029 0.000 1.042 101 T CA 1.464 63.547 62.100 -0.028 0.000 1.140 101 T CB -0.178 68.676 68.868 -0.022 0.000 0.864 101 T HN 0.257 nan 8.240 nan 0.000 0.455 102 Q N 0.097 119.876 119.800 -0.035 0.000 2.124 102 Q HA 0.006 4.215 4.340 -0.219 0.000 0.202 102 Q C 2.341 178.323 176.000 -0.031 0.000 0.977 102 Q CA 1.103 56.889 55.803 -0.028 0.000 0.850 102 Q CB -0.349 28.373 28.738 -0.027 0.000 0.901 102 Q HN 0.525 nan 8.270 nan 0.000 0.429 103 I N 0.741 121.276 120.570 -0.058 0.000 2.163 103 I HA -0.314 3.725 4.170 -0.219 0.000 0.243 103 I C 2.493 178.573 176.117 -0.062 0.000 1.085 103 I CA 1.226 62.482 61.300 -0.074 0.000 1.347 103 I CB -0.238 37.694 38.000 -0.114 0.000 1.044 103 I HN 0.147 nan 8.210 nan 0.000 0.408 104 K N 0.777 121.151 120.400 -0.044 0.000 2.057 104 K HA -0.159 4.030 4.320 -0.219 0.000 0.207 104 K C 2.363 178.959 176.600 -0.007 0.000 1.049 104 K CA 1.274 57.550 56.287 -0.019 0.000 0.931 104 K CB 0.027 32.525 32.500 -0.003 0.000 0.714 104 K HN 0.203 nan 8.250 nan 0.000 0.440 105 R N -0.659 119.833 120.500 -0.013 0.000 2.075 105 R HA -0.068 4.141 4.340 -0.219 0.000 0.232 105 R C 2.407 178.697 176.300 -0.015 0.000 1.126 105 R CA 1.317 57.403 56.100 -0.023 0.000 0.963 105 R CB -0.456 29.826 30.300 -0.029 0.000 0.858 105 R HN 0.328 nan 8.270 nan 0.000 0.435 106 G N 1.093 109.902 108.800 0.016 0.000 2.432 106 G HA2 -0.193 3.635 3.960 -0.219 0.000 0.219 106 G HA3 -0.193 3.635 3.960 -0.219 0.000 0.219 106 G C 1.317 176.321 174.900 0.174 0.000 1.135 106 G CA 0.389 45.544 45.100 0.091 0.000 0.767 106 G HN 0.176 nan 8.290 nan 0.000 0.550 107 L N -0.556 120.665 121.223 -0.004 0.000 2.591 107 L HA 0.228 4.436 4.340 -0.219 0.000 0.228 107 L C 0.767 177.726 176.870 0.148 0.000 1.133 107 L CA 0.021 54.736 54.840 -0.209 0.000 0.880 107 L CB -0.482 41.368 42.059 -0.349 0.000 1.033 107 L HN 0.403 nan 8.230 nan 0.000 0.450 108 H N -1.300 117.781 119.070 0.019 0.000 2.936 108 H HA -0.150 4.275 4.556 -0.218 0.000 0.276 108 H C 0.944 176.295 175.328 0.039 0.000 1.216 108 H CA 0.294 56.378 56.048 0.060 0.000 1.132 108 H CB -1.532 28.298 29.762 0.113 0.000 1.303 108 H HN 0.365 nan 8.280 nan 0.000 0.370 109 L N 1.286 122.576 121.223 0.111 0.000 2.640 109 L HA -0.010 4.198 4.340 -0.219 0.000 0.230 109 L C 2.455 179.370 176.870 0.076 0.000 1.123 109 L CA 0.230 55.125 54.840 0.091 0.000 0.900 109 L CB -0.001 42.114 42.059 0.093 0.000 1.146 109 L HN 0.256 nan 8.230 nan 0.000 0.484 110 Q N 1.178 121.009 119.800 0.052 0.000 2.291 110 Q HA -0.144 4.064 4.340 -0.219 0.000 0.206 110 Q C 1.803 177.835 176.000 0.053 0.000 0.976 110 Q CA 1.743 57.570 55.803 0.041 0.000 0.875 110 Q CB -0.225 28.522 28.738 0.014 0.000 0.927 110 Q HN 0.392 nan 8.270 nan 0.000 0.450 111 A N 1.242 124.097 122.820 0.057 0.000 2.066 111 A HA 0.139 4.328 4.320 -0.219 0.000 0.218 111 A C 1.295 178.934 177.584 0.092 0.000 1.157 111 A CA 0.015 52.088 52.037 0.060 0.000 0.670 111 A CB -0.319 18.709 19.000 0.047 0.000 0.804 111 A HN 0.352 nan 8.150 nan 0.000 0.453 112 L N 1.471 122.765 121.223 0.119 0.000 2.433 112 L HA 0.146 4.354 4.340 -0.219 0.000 0.275 112 L C -0.291 176.740 176.870 0.269 0.000 1.128 112 L CA -0.057 54.916 54.840 0.221 0.000 0.875 112 L CB 0.464 42.662 42.059 0.231 0.000 1.171 112 L HN 0.078 nan 8.230 nan 0.000 0.463 113 K N 5.310 125.900 120.400 0.317 0.000 2.478 113 K HA 0.407 4.596 4.320 -0.219 0.000 0.236 113 K C -2.411 174.214 176.600 0.043 0.000 1.021 113 K CA -1.547 54.835 56.287 0.159 0.000 1.010 113 K CB 1.448 34.010 32.500 0.103 0.000 1.331 113 K HN 0.276 nan 8.250 nan 0.000 0.470 114 P HA 0.213 nan 4.420 nan 0.000 0.282 114 P C 0.464 177.445 177.300 -0.532 0.000 1.249 114 P CA -0.319 62.244 63.100 -0.894 0.000 0.806 114 P CB 1.171 32.284 31.700 -0.979 0.000 0.984 115 T N 0.703 114.920 114.554 -0.562 0.000 2.788 115 T HA -0.091 4.128 4.350 -0.219 0.000 0.268 115 T C 0.703 175.260 174.700 -0.238 0.000 1.044 115 T CA 1.434 63.352 62.100 -0.303 0.000 1.139 115 T CB -0.165 68.557 68.868 -0.243 0.000 0.867 115 T HN 0.417 nan 8.240 nan 0.000 0.454 116 K N 0.704 120.935 120.400 -0.282 0.000 2.221 116 K HA 0.292 4.480 4.320 -0.219 0.000 0.258 116 K C -2.117 174.354 176.600 -0.214 0.000 0.944 116 K CA -2.382 53.787 56.287 -0.196 0.000 0.823 116 K CB 2.051 34.460 32.500 -0.151 0.000 1.113 116 K HN -0.201 nan 8.250 nan 0.000 0.431 117 P HA -0.190 nan 4.420 nan 0.000 0.216 117 P C 1.046 178.264 177.300 -0.136 0.000 1.150 117 P CA 1.163 64.189 63.100 -0.123 0.000 0.843 117 P CB 0.178 31.829 31.700 -0.082 0.000 0.787 118 G N -1.053 107.656 108.800 -0.151 0.000 2.776 118 G HA2 -0.121 3.707 3.960 -0.219 0.000 0.209 118 G HA3 -0.121 3.707 3.960 -0.219 0.000 0.209 118 G C 1.275 176.058 174.900 -0.195 0.000 1.145 118 G CA 0.048 45.022 45.100 -0.210 0.000 0.791 118 G HN 0.254 nan 8.290 nan 0.000 0.530 119 L N -0.359 120.765 121.223 -0.164 0.000 2.313 119 L HA 0.151 4.360 4.340 -0.219 0.000 0.214 119 L C 2.572 179.503 176.870 0.102 0.000 1.119 119 L CA 0.190 54.976 54.840 -0.091 0.000 0.809 119 L CB -0.177 41.660 42.059 -0.370 0.000 0.933 119 L HN 0.236 nan 8.230 nan 0.000 0.449 120 L N 0.565 121.833 121.223 0.074 0.000 2.027 120 L HA -0.084 4.124 4.340 -0.219 0.000 0.206 120 L C -0.324 176.678 176.870 0.219 0.000 1.074 120 L CA 1.460 56.438 54.840 0.229 0.000 0.745 120 L CB -0.949 41.237 42.059 0.211 0.000 0.898 120 L HN 0.149 nan 8.230 nan 0.000 0.433 121 P HA -0.149 nan 4.420 nan 0.000 0.216 121 P C 1.822 179.058 177.300 -0.107 0.000 1.150 121 P CA 1.863 64.837 63.100 -0.210 0.000 0.837 121 P CB -0.079 31.131 31.700 -0.817 0.000 0.786 122 S N -1.038 114.662 115.700 -0.001 0.000 2.402 122 S HA -0.116 4.222 4.470 -0.219 0.000 0.229 122 S C 1.982 176.671 174.600 0.148 0.000 1.021 122 S CA 0.777 59.110 58.200 0.221 0.000 0.974 122 S CB -1.636 61.701 63.200 0.228 0.000 0.800 122 S HN 0.041 nan 8.310 nan 0.000 0.484 123 L N -0.387 120.916 121.223 0.134 0.000 1.990 123 L HA -0.118 4.091 4.340 -0.219 0.000 0.213 123 L C 2.510 179.367 176.870 -0.021 0.000 1.072 123 L CA 1.932 56.787 54.840 0.026 0.000 0.755 123 L CB -0.518 41.513 42.059 -0.048 0.000 0.889 123 L HN 0.273 nan 8.230 nan 0.000 0.432 124 F N -0.106 119.889 119.950 0.075 0.000 2.186 124 F HA -0.221 4.173 4.527 -0.222 0.000 0.299 124 F C 2.583 178.414 175.800 0.052 0.000 1.090 124 F CA 1.497 59.556 58.000 0.098 0.000 1.307 124 F CB -0.338 38.731 39.000 0.114 0.000 1.019 124 F HN 0.005 nan 8.300 nan 0.000 0.489 125 K N 0.238 120.729 120.400 0.151 0.000 2.026 125 K HA -0.113 4.076 4.320 -0.219 0.000 0.208 125 K C 2.427 179.064 176.600 0.061 0.000 1.048 125 K CA 1.445 57.768 56.287 0.060 0.000 0.929 125 K CB -0.724 31.787 32.500 0.019 0.000 0.713 125 K HN 0.293 nan 8.250 nan 0.000 0.439 126 G N 1.569 110.405 108.800 0.059 0.000 2.421 126 G HA2 -0.259 3.570 3.960 -0.219 0.000 0.216 126 G HA3 -0.259 3.570 3.960 -0.219 0.000 0.216 126 G C 1.395 176.312 174.900 0.029 0.000 1.171 126 G CA 0.900 46.018 45.100 0.030 0.000 0.775 126 G HN 0.319 nan 8.290 nan 0.000 0.543 127 L N 1.558 122.810 121.223 0.047 0.000 2.056 127 L HA 0.037 4.245 4.340 -0.219 0.000 0.207 127 L C 2.944 179.841 176.870 0.044 0.000 1.078 127 L CA 2.286 57.135 54.840 0.015 0.000 0.749 127 L CB -0.588 41.475 42.059 0.006 0.000 0.901 127 L HN 0.448 nan 8.230 nan 0.000 0.433 128 R N -0.905 119.719 120.500 0.207 0.000 2.115 128 R HA -0.079 4.130 4.340 -0.219 0.000 0.226 128 R C 1.851 178.208 176.300 0.096 0.000 1.100 128 R CA 1.418 57.660 56.100 0.237 0.000 0.980 128 R CB -0.767 29.741 30.300 0.347 0.000 0.875 128 R HN 0.436 nan 8.270 nan 0.000 0.445 129 E N 0.952 121.188 120.200 0.060 0.000 2.106 129 E HA -0.136 4.082 4.350 -0.219 0.000 0.192 129 E C 1.958 178.564 176.600 0.011 0.000 0.984 129 E CA 1.870 58.285 56.400 0.024 0.000 0.806 129 E CB 0.001 29.705 29.700 0.006 0.000 0.750 129 E HN 0.636 nan 8.360 nan 0.000 0.458 130 T N -0.194 114.359 114.554 -0.001 0.000 2.777 130 T HA -0.106 4.112 4.350 -0.219 0.000 0.266 130 T C 2.033 176.720 174.700 -0.021 0.000 1.040 130 T CA 0.653 62.743 62.100 -0.016 0.000 1.141 130 T CB -0.410 68.439 68.868 -0.032 0.000 0.868 130 T HN 0.048 nan 8.240 nan 0.000 0.444 131 L N 1.159 122.360 121.223 -0.037 0.000 2.083 131 L HA -0.087 4.122 4.340 -0.219 0.000 0.209 131 L C 3.170 180.044 176.870 0.006 0.000 1.083 131 L CA 1.377 56.193 54.840 -0.040 0.000 0.752 131 L CB -0.679 41.332 42.059 -0.081 0.000 0.899 131 L HN 0.322 nan 8.230 nan 0.000 0.433 132 S N -0.352 115.361 115.700 0.022 0.000 2.345 132 S HA -0.149 4.190 4.470 -0.219 0.000 0.220 132 S C 1.987 176.603 174.600 0.027 0.000 1.031 132 S CA 1.039 59.259 58.200 0.034 0.000 0.996 132 S CB -0.295 62.925 63.200 0.033 0.000 0.882 132 S HN 0.351 nan 8.310 nan 0.000 0.445 133 R N 1.470 121.980 120.500 0.017 0.000 2.159 133 R HA 0.016 4.224 4.340 -0.219 0.000 0.237 133 R C -0.215 176.095 176.300 0.017 0.000 1.131 133 R CA 0.675 56.784 56.100 0.015 0.000 0.982 133 R CB -0.486 29.819 30.300 0.008 0.000 0.868 133 R HN 0.286 nan 8.270 nan 0.000 0.453 134 N N 2.354 121.065 118.700 0.018 0.000 2.454 134 N HA -0.074 4.535 4.740 -0.219 0.000 0.285 134 N C 1.025 176.555 175.510 0.033 0.000 1.233 134 N CA 0.124 53.188 53.050 0.024 0.000 1.036 134 N CB 0.454 38.955 38.487 0.023 0.000 1.423 134 N HN 0.130 nan 8.380 nan 0.000 0.495 135 L N 1.439 122.679 121.223 0.028 0.000 2.079 135 L HA -0.190 4.019 4.340 -0.219 0.000 0.210 135 L C 1.016 177.903 176.870 0.029 0.000 1.081 135 L CA 2.017 56.874 54.840 0.028 0.000 0.752 135 L CB -0.196 41.877 42.059 0.022 0.000 0.896 135 L HN 0.317 nan 8.230 nan 0.000 0.433 136 E N 0.383 120.601 120.200 0.030 0.000 2.118 136 E HA -0.138 4.080 4.350 -0.219 0.000 0.195 136 E C 0.678 177.302 176.600 0.041 0.000 0.992 136 E CA 0.368 56.788 56.400 0.033 0.000 0.804 136 E CB -0.279 29.444 29.700 0.039 0.000 0.741 136 E HN 0.287 nan 8.360 nan 0.000 0.458 137 L N 0.706 121.965 121.223 0.059 0.000 2.361 137 L HA 0.253 4.462 4.340 -0.219 0.000 0.278 137 L C 0.787 177.725 176.870 0.114 0.000 1.113 137 L CA 0.143 55.045 54.840 0.104 0.000 0.849 137 L CB 0.967 43.080 42.059 0.090 0.000 1.155 137 L HN 0.016 nan 8.230 nan 0.000 0.452 138 G N 5.878 114.742 108.800 0.105 0.000 3.458 138 G HA2 0.338 4.166 3.960 -0.219 0.000 0.256 138 G HA3 0.338 4.166 3.960 -0.219 0.000 0.256 138 G C -0.584 174.424 174.900 0.181 0.000 0.938 138 G CA -0.248 44.868 45.100 0.027 0.000 1.890 138 G HN 0.432 nan 8.290 nan 0.000 0.639 139 L N 0.840 122.218 121.223 0.258 0.000 2.317 139 L HA 0.737 4.945 4.340 -0.219 0.000 0.281 139 L C -0.290 176.705 176.870 0.209 0.000 1.024 139 L CA -0.237 54.795 54.840 0.320 0.000 0.810 139 L CB 2.279 44.480 42.059 0.236 0.000 1.240 139 L HN -0.006 nan 8.230 nan 0.000 0.427 140 T N 5.115 119.811 114.554 0.236 0.000 2.841 140 T HA 0.649 4.867 4.350 -0.219 0.000 0.285 140 T C -1.173 173.666 174.700 0.233 0.000 0.991 140 T CA -0.539 61.691 62.100 0.217 0.000 0.966 140 T CB 1.329 70.332 68.868 0.225 0.000 0.962 140 T HN 0.695 nan 8.240 nan 0.000 0.438 141 Q N 1.489 121.381 119.800 0.153 0.000 2.377 141 Q HA 0.832 5.041 4.340 -0.219 0.000 0.279 141 Q C -0.846 175.027 176.000 -0.212 0.000 1.049 141 Q CA -1.377 54.418 55.803 -0.013 0.000 0.825 141 Q CB 2.407 31.153 28.738 0.014 0.000 1.401 141 Q HN 0.822 nan 8.270 nan 0.000 0.404 142 G N 0.430 108.767 108.800 -0.772 0.000 2.506 142 G HA2 0.605 4.433 3.960 -0.219 0.000 0.292 142 G HA3 0.605 4.433 3.960 -0.219 0.000 0.292 142 G C -1.483 172.835 174.900 -0.970 0.000 1.425 142 G CA -0.239 44.391 45.100 -0.784 0.000 0.788 142 G HN 1.073 nan 8.290 nan 0.000 0.490 143 S N -1.128 114.255 115.700 -0.529 0.000 2.564 143 S HA 0.865 5.203 4.470 -0.219 0.000 0.274 143 S C -1.558 172.811 174.600 -0.386 0.000 1.124 143 S CA -0.860 57.166 58.200 -0.292 0.000 0.869 143 S CB 2.027 65.084 63.200 -0.238 0.000 1.105 143 S HN 0.643 nan 8.310 nan 0.000 0.472 144 F N 0.236 120.139 119.950 -0.078 0.000 2.563 144 F HA 0.774 5.168 4.527 -0.223 0.000 0.316 144 F C 0.152 175.741 175.800 -0.352 0.000 1.076 144 F CA -0.709 57.094 58.000 -0.328 0.000 0.921 144 F CB 2.397 41.029 39.000 -0.614 0.000 1.209 144 F HN 0.934 nan 8.300 nan 0.000 0.462 145 A N 3.314 125.992 122.820 -0.236 0.000 2.328 145 A HA 0.646 4.834 4.320 -0.219 0.000 0.318 145 A C -1.415 176.076 177.584 -0.156 0.000 1.347 145 A CA -0.384 51.580 52.037 -0.121 0.000 0.842 145 A CB -0.419 18.560 19.000 -0.035 0.000 1.148 145 A HN 0.615 nan 8.150 nan 0.000 0.499 146 F N 2.994 123.072 119.950 0.213 0.000 2.413 146 F HA 0.428 4.822 4.527 -0.221 0.000 0.359 146 F C 0.273 176.259 175.800 0.311 0.000 1.122 146 F CA -0.008 58.124 58.000 0.220 0.000 1.160 146 F CB 0.803 39.961 39.000 0.264 0.000 1.146 146 F HN 0.355 nan 8.300 nan 0.000 0.514 147 I N 3.236 124.017 120.570 0.352 0.000 2.404 147 I HA 0.186 4.224 4.170 -0.219 0.000 0.293 147 I C 0.328 176.659 176.117 0.356 0.000 0.992 147 I CA -0.840 60.655 61.300 0.325 0.000 1.149 147 I CB 1.267 39.367 38.000 0.167 0.000 1.315 147 I HN 0.553 nan 8.210 nan 0.000 0.446 148 H N 6.256 125.614 119.070 0.480 0.000 3.001 148 H HA 0.040 4.464 4.556 -0.220 0.000 0.334 148 H C 0.581 176.066 175.328 0.262 0.000 1.034 148 H CA 0.642 56.928 56.048 0.397 0.000 1.420 148 H CB 1.126 31.250 29.762 0.603 0.000 1.405 148 H HN 0.599 nan 8.280 nan 0.000 0.593 149 K N 3.124 123.258 120.400 -0.443 0.000 2.362 149 K HA -0.117 4.072 4.320 -0.219 0.000 0.200 149 K C 1.003 177.456 176.600 -0.245 0.000 1.046 149 K CA 0.776 56.895 56.287 -0.281 0.000 0.952 149 K CB 0.209 32.532 32.500 -0.295 0.000 0.753 149 K HN 0.622 nan 8.250 nan 0.000 0.466 150 D N 0.392 120.571 120.400 -0.368 0.000 2.149 150 D HA -0.113 4.395 4.640 -0.219 0.000 0.198 150 D C 0.213 176.339 176.300 -0.291 0.000 0.990 150 D CA 0.995 54.801 54.000 -0.323 0.000 0.839 150 D CB -0.135 40.414 40.800 -0.418 0.000 0.948 150 D HN 0.053 nan 8.370 nan 0.000 0.460 151 F N 1.761 121.731 119.950 0.033 0.000 2.444 151 F HA 0.133 4.529 4.527 -0.219 0.000 0.360 151 F C 0.645 176.453 175.800 0.013 0.000 1.106 151 F CA -0.679 57.339 58.000 0.030 0.000 1.170 151 F CB 0.565 39.591 39.000 0.043 0.000 1.113 151 F HN -0.331 nan 8.300 nan 0.000 0.521 152 D N 3.957 124.449 120.400 0.154 0.000 2.383 152 D HA 0.085 4.593 4.640 -0.219 0.000 0.245 152 D C -0.072 176.295 176.300 0.112 0.000 1.263 152 D CA 0.128 54.187 54.000 0.098 0.000 0.936 152 D CB 0.700 41.534 40.800 0.057 0.000 1.053 152 D HN 0.094 nan 8.370 nan 0.000 0.507 153 V N 3.800 123.791 119.914 0.129 0.000 2.485 153 V HA -0.046 3.943 4.120 -0.219 0.000 0.287 153 V C 1.121 177.304 176.094 0.148 0.000 1.022 153 V CA -0.250 62.131 62.300 0.136 0.000 1.067 153 V CB 0.157 32.127 31.823 0.244 0.000 0.967 153 V HN 0.215 nan 8.190 nan 0.000 0.479 154 K N 4.414 124.892 120.400 0.131 0.000 2.382 154 K HA 0.130 4.318 4.320 -0.219 0.000 0.275 154 K C 0.892 177.626 176.600 0.223 0.000 1.009 154 K CA -0.401 55.971 56.287 0.141 0.000 0.970 154 K CB 0.919 33.494 32.500 0.124 0.000 0.934 154 K HN 0.556 nan 8.250 nan 0.000 0.479 155 E N 1.447 121.740 120.200 0.155 0.000 2.208 155 E HA -0.111 4.107 4.350 -0.219 0.000 0.193 155 E C 1.547 178.282 176.600 0.224 0.000 0.988 155 E CA 1.154 57.657 56.400 0.172 0.000 0.828 155 E CB -0.107 29.623 29.700 0.049 0.000 0.763 155 E HN 0.611 nan 8.360 nan 0.000 0.478 156 T N 1.285 115.950 114.554 0.184 0.000 2.635 156 T HA -0.185 4.034 4.350 -0.219 0.000 0.267 156 T C 1.604 176.432 174.700 0.213 0.000 1.040 156 T CA 1.397 63.599 62.100 0.170 0.000 1.156 156 T CB -0.501 68.449 68.868 0.138 0.000 0.863 156 T HN 0.196 nan 8.240 nan 0.000 0.430 157 F N 0.537 120.558 119.950 0.118 0.000 2.134 157 F HA -0.060 4.336 4.527 -0.219 0.000 0.299 157 F C 1.952 177.825 175.800 0.123 0.000 1.097 157 F CA 1.098 59.159 58.000 0.101 0.000 1.264 157 F CB -0.358 38.682 39.000 0.066 0.000 1.001 157 F HN 0.101 nan 8.300 nan 0.000 0.479 158 F N 1.218 121.344 119.950 0.295 0.000 2.069 158 F HA -0.280 4.116 4.527 -0.218 0.000 0.298 158 F C 2.416 178.253 175.800 0.061 0.000 1.113 158 F CA 2.260 60.373 58.000 0.189 0.000 1.214 158 F CB -0.771 38.315 39.000 0.143 0.000 0.978 158 F HN 0.040 nan 8.300 nan 0.000 0.474 159 N N 0.312 119.204 118.700 0.321 0.000 2.207 159 N HA -0.108 4.500 4.740 -0.219 0.000 0.182 159 N C 1.813 177.361 175.510 0.063 0.000 1.020 159 N CA 1.443 54.602 53.050 0.181 0.000 0.858 159 N CB -0.374 38.199 38.487 0.143 0.000 0.991 159 N HN 0.374 nan 8.380 nan 0.000 0.427 160 L N 0.323 121.587 121.223 0.067 0.000 2.093 160 L HA -0.107 4.101 4.340 -0.219 0.000 0.208 160 L C 2.359 179.272 176.870 0.072 0.000 1.085 160 L CA 1.362 56.274 54.840 0.121 0.000 0.755 160 L CB -0.646 41.495 42.059 0.137 0.000 0.904 160 L HN 0.295 nan 8.230 nan 0.000 0.435 161 S N -0.818 114.797 115.700 -0.141 0.000 2.383 161 S HA -0.172 4.166 4.470 -0.219 0.000 0.227 161 S C 2.080 176.644 174.600 -0.061 0.000 1.026 161 S CA 0.678 58.786 58.200 -0.154 0.000 0.981 161 S CB -0.157 62.739 63.200 -0.508 0.000 0.818 161 S HN 0.236 nan 8.310 nan 0.000 0.472 162 K N 1.520 121.852 120.400 -0.114 0.000 2.007 162 K HA 0.103 4.291 4.320 -0.219 0.000 0.206 162 K C 2.497 179.038 176.600 -0.099 0.000 1.047 162 K CA 0.760 56.979 56.287 -0.113 0.000 0.937 162 K CB -0.498 31.949 32.500 -0.088 0.000 0.718 162 K HN 0.305 nan 8.250 nan 0.000 0.438 163 R N -0.275 120.155 120.500 -0.116 0.000 2.096 163 R HA -0.138 4.070 4.340 -0.219 0.000 0.235 163 R C 2.045 178.136 176.300 -0.349 0.000 1.127 163 R CA 1.469 57.431 56.100 -0.230 0.000 0.968 163 R CB -0.175 29.947 30.300 -0.296 0.000 0.861 163 R HN 0.208 nan 8.270 nan 0.000 0.440 164 Y N -1.441 118.699 120.300 -0.268 0.000 2.262 164 Y HA 0.004 4.422 4.550 -0.220 0.000 0.295 164 Y C 1.538 177.054 175.900 -0.639 0.000 1.121 164 Y CA 1.052 58.836 58.100 -0.527 0.000 1.144 164 Y CB 0.027 37.984 38.460 -0.838 0.000 1.043 164 Y HN -0.050 nan 8.280 nan 0.000 0.528 165 F N -1.051 118.899 119.950 0.000 0.000 2.682 165 F HA 0.206 4.600 4.527 -0.221 0.000 0.308 165 F C 0.418 176.122 175.800 -0.160 0.000 1.093 165 F CA -0.217 57.714 58.000 -0.115 0.000 1.244 165 F CB -0.044 38.822 39.000 -0.223 0.000 1.052 165 F HN -0.143 nan 8.300 nan 0.000 0.573 166 D N 0.976 121.359 120.400 -0.028 0.000 2.811 166 D HA -0.188 4.321 4.640 -0.219 0.000 0.231 166 D C -0.327 175.860 176.300 -0.188 0.000 1.157 166 D CA 0.866 54.803 54.000 -0.105 0.000 0.716 166 D CB -0.923 39.821 40.800 -0.094 0.000 1.077 166 D HN 0.081 nan 8.370 nan 0.000 0.428 167 T N 0.991 115.441 114.554 -0.172 0.000 2.749 167 T HA 0.283 4.502 4.350 -0.219 0.000 0.295 167 T C 0.153 174.646 174.700 -0.344 0.000 0.936 167 T CA -0.433 61.502 62.100 -0.274 0.000 1.060 167 T CB 1.353 70.090 68.868 -0.218 0.000 0.904 167 T HN 0.130 nan 8.240 nan 0.000 0.500 168 E N 2.345 122.248 120.200 -0.495 0.000 2.152 168 E HA 0.269 4.488 4.350 -0.219 0.000 0.285 168 E C -0.746 175.627 176.600 -0.377 0.000 1.043 168 E CA -0.488 55.642 56.400 -0.450 0.000 0.839 168 E CB 0.213 29.616 29.700 -0.496 0.000 1.069 168 E HN 0.623 nan 8.360 nan 0.000 0.399 169 C N 4.729 123.714 119.300 -0.524 0.000 2.482 169 C HA 0.417 4.745 4.460 -0.219 0.000 0.378 169 C C -0.345 174.539 174.990 -0.177 0.000 1.284 169 C CA -0.843 57.933 59.018 -0.403 0.000 1.826 169 C CB -0.468 26.935 27.740 -0.561 0.000 2.473 169 C HN 0.457 nan 8.230 nan 0.000 0.562 170 V N 6.494 126.376 119.914 -0.053 0.000 2.409 170 V HA 0.309 4.297 4.120 -0.219 0.000 0.290 170 V C -2.301 173.888 176.094 0.159 0.000 1.017 170 V CA -1.467 60.870 62.300 0.062 0.000 0.841 170 V CB 1.595 33.375 31.823 -0.072 0.000 1.003 170 V HN 0.667 nan 8.190 nan 0.000 0.426 171 P HA 0.255 nan 4.420 nan 0.000 0.266 171 P C -0.527 176.780 177.300 0.012 0.000 1.195 171 P CA 0.147 63.305 63.100 0.097 0.000 0.768 171 P CB 0.373 32.122 31.700 0.082 0.000 0.838 172 M N 2.517 122.025 119.600 -0.154 0.000 2.433 172 M HA 0.238 4.586 4.480 -0.219 0.000 0.290 172 M C -0.563 175.418 176.300 -0.533 0.000 1.173 172 M CA -0.770 54.283 55.300 -0.411 0.000 0.905 172 M CB 2.046 34.168 32.600 -0.795 0.000 1.692 172 M HN 0.121 nan 8.290 nan 0.000 0.462 173 N N 2.183 120.658 118.700 -0.376 0.000 2.521 173 N HA 0.256 4.864 4.740 -0.219 0.000 0.236 173 N C -0.018 175.408 175.510 -0.140 0.000 1.067 173 N CA -0.030 52.880 53.050 -0.233 0.000 0.939 173 N CB 0.054 38.463 38.487 -0.131 0.000 1.201 173 N HN 0.370 nan 8.380 nan 0.000 0.511 174 F N 1.591 121.664 119.950 0.206 0.000 2.407 174 F HA 0.113 4.507 4.527 -0.221 0.000 0.299 174 F C 2.107 177.949 175.800 0.069 0.000 1.097 174 F CA 0.283 58.348 58.000 0.108 0.000 1.422 174 F CB 0.120 39.181 39.000 0.101 0.000 1.067 174 F HN 0.383 nan 8.300 nan 0.000 0.539 175 R N 0.042 120.705 120.500 0.273 0.000 2.105 175 R HA -0.135 4.074 4.340 -0.219 0.000 0.239 175 R C 0.686 177.040 176.300 0.090 0.000 1.135 175 R CA 0.770 56.964 56.100 0.156 0.000 0.967 175 R CB -1.119 29.271 30.300 0.150 0.000 0.861 175 R HN 0.154 nan 8.270 nan 0.000 0.442 176 N N 1.348 120.087 118.700 0.065 0.000 2.663 176 N HA 0.101 4.709 4.740 -0.219 0.000 0.250 176 N C 0.423 175.955 175.510 0.036 0.000 1.129 176 N CA 0.087 53.155 53.050 0.031 0.000 0.995 176 N CB 0.960 39.449 38.487 0.003 0.000 1.324 176 N HN 0.100 nan 8.380 nan 0.000 0.512 177 A N 2.223 125.073 122.820 0.050 0.000 1.898 177 A HA -0.157 4.031 4.320 -0.219 0.000 0.216 177 A C 2.152 179.750 177.584 0.023 0.000 1.181 177 A CA 1.918 53.990 52.037 0.058 0.000 0.620 177 A CB -0.636 18.393 19.000 0.048 0.000 0.819 177 A HN 0.681 nan 8.150 nan 0.000 0.442 178 S N -0.909 114.797 115.700 0.010 0.000 2.402 178 S HA -0.206 4.132 4.470 -0.219 0.000 0.229 178 S C 1.983 176.573 174.600 -0.017 0.000 1.021 178 S CA 1.478 59.678 58.200 -0.001 0.000 0.974 178 S CB -0.321 62.879 63.200 -0.000 0.000 0.800 178 S HN 0.518 nan 8.310 nan 0.000 0.484 179 Q N 1.891 121.677 119.800 -0.024 0.000 2.049 179 Q HA 0.268 4.476 4.340 -0.219 0.000 0.198 179 Q C 2.304 178.262 176.000 -0.069 0.000 0.971 179 Q CA 1.592 57.369 55.803 -0.045 0.000 0.833 179 Q CB -0.951 27.761 28.738 -0.044 0.000 0.896 179 Q HN 0.624 nan 8.270 nan 0.000 0.434 180 A N 0.940 123.715 122.820 -0.074 0.000 1.917 180 A HA -0.281 3.908 4.320 -0.219 0.000 0.219 180 A C 2.042 179.527 177.584 -0.165 0.000 1.182 180 A CA 1.980 53.936 52.037 -0.135 0.000 0.633 180 A CB -0.711 18.238 19.000 -0.085 0.000 0.819 180 A HN 0.409 nan 8.150 nan 0.000 0.448 181 K N -0.483 119.856 120.400 -0.102 0.000 2.032 181 K HA -0.185 4.004 4.320 -0.219 0.000 0.209 181 K C 2.303 178.871 176.600 -0.053 0.000 1.048 181 K CA 1.593 57.829 56.287 -0.086 0.000 0.927 181 K CB -0.223 32.270 32.500 -0.011 0.000 0.712 181 K HN 0.464 nan 8.250 nan 0.000 0.441 182 R N 0.371 120.844 120.500 -0.044 0.000 2.081 182 R HA -0.074 4.135 4.340 -0.219 0.000 0.235 182 R C 2.480 178.752 176.300 -0.047 0.000 1.131 182 R CA 1.448 57.528 56.100 -0.034 0.000 0.960 182 R CB -0.291 29.984 30.300 -0.042 0.000 0.856 182 R HN 0.241 nan 8.270 nan 0.000 0.436 183 L N -0.011 121.162 121.223 -0.083 0.000 2.023 183 L HA -0.139 4.070 4.340 -0.219 0.000 0.205 183 L C 2.578 179.436 176.870 -0.020 0.000 1.073 183 L CA 1.288 56.077 54.840 -0.086 0.000 0.745 183 L CB -0.364 41.662 42.059 -0.055 0.000 0.900 183 L HN 0.206 nan 8.230 nan 0.000 0.435 184 M N -0.258 119.250 119.600 -0.153 0.000 2.108 184 M HA -0.219 4.130 4.480 -0.219 0.000 0.261 184 M C 1.958 178.256 176.300 -0.003 0.000 1.066 184 M CA 1.632 56.728 55.300 -0.340 0.000 1.107 184 M CB -0.534 31.502 32.600 -0.940 0.000 1.356 184 M HN 0.277 nan 8.290 nan 0.000 0.406 185 N N -0.506 118.224 118.700 0.050 0.000 2.244 185 N HA -0.172 4.437 4.740 -0.219 0.000 0.183 185 N C 1.583 177.114 175.510 0.036 0.000 1.016 185 N CA 0.993 54.103 53.050 0.100 0.000 0.866 185 N CB -0.677 37.868 38.487 0.098 0.000 0.980 185 N HN 0.518 nan 8.380 nan 0.000 0.430 186 H N -0.132 118.881 119.070 -0.095 0.000 2.321 186 H HA -0.135 4.292 4.556 -0.217 0.000 0.300 186 H C 1.450 176.684 175.328 -0.157 0.000 1.087 186 H CA 1.479 57.427 56.048 -0.166 0.000 1.319 186 H CB -0.298 29.290 29.762 -0.290 0.000 1.379 186 H HN 0.271 nan 8.280 nan 0.000 0.501 187 Y N 0.545 120.709 120.300 -0.227 0.000 2.128 187 Y HA -0.207 4.211 4.550 -0.221 0.000 0.284 187 Y C 3.022 178.748 175.900 -0.289 0.000 1.154 187 Y CA 0.956 58.866 58.100 -0.317 0.000 1.149 187 Y CB -0.034 38.220 38.460 -0.343 0.000 0.976 187 Y HN 0.208 nan 8.280 nan 0.000 0.505 188 I N 0.089 120.609 120.570 -0.083 0.000 2.315 188 I HA -0.272 3.767 4.170 -0.219 0.000 0.248 188 I C 2.041 178.067 176.117 -0.151 0.000 1.117 188 I CA 1.332 62.560 61.300 -0.120 0.000 1.404 188 I CB -1.337 36.636 38.000 -0.046 0.000 1.071 188 I HN 0.328 nan 8.210 nan 0.000 0.419 189 N N 1.567 120.194 118.700 -0.121 0.000 2.069 189 N HA -0.257 4.352 4.740 -0.219 0.000 0.191 189 N C 1.888 177.331 175.510 -0.112 0.000 1.031 189 N CA 1.759 54.744 53.050 -0.107 0.000 0.852 189 N CB -0.116 38.319 38.487 -0.086 0.000 1.018 189 N HN 0.264 nan 8.380 nan 0.000 0.423 190 K N 0.215 120.513 120.400 -0.170 0.000 2.009 190 K HA -0.145 4.043 4.320 -0.219 0.000 0.210 190 K C 1.552 178.147 176.600 -0.009 0.000 1.049 190 K CA 1.402 57.624 56.287 -0.109 0.000 0.929 190 K CB -0.067 32.328 32.500 -0.174 0.000 0.714 190 K HN 0.163 nan 8.250 nan 0.000 0.440 191 E N -0.058 120.163 120.200 0.035 0.000 2.150 191 E HA -0.118 4.100 4.350 -0.219 0.000 0.193 191 E C 1.852 178.476 176.600 0.040 0.000 0.985 191 E CA 1.683 58.147 56.400 0.106 0.000 0.814 191 E CB -0.193 29.665 29.700 0.263 0.000 0.752 191 E HN 0.587 nan 8.360 nan 0.000 0.466 192 T N -2.167 112.341 114.554 -0.076 0.000 3.107 192 T HA 0.149 4.367 4.350 -0.219 0.000 0.249 192 T C 0.609 175.308 174.700 -0.002 0.000 1.096 192 T CA -0.266 61.808 62.100 -0.044 0.000 1.012 192 T CB -0.121 68.675 68.868 -0.119 0.000 0.977 192 T HN 0.070 nan 8.240 nan 0.000 0.527 193 R N 0.616 121.116 120.500 -0.000 0.000 3.416 193 R HA -0.170 4.038 4.340 -0.219 0.000 0.263 193 R C 1.283 177.581 176.300 -0.004 0.000 1.053 193 R CA 0.379 56.482 56.100 0.005 0.000 0.705 193 R CB -2.264 28.048 30.300 0.021 0.000 1.124 193 R HN 0.846 nan 8.270 nan 0.000 0.444 194 G N -0.764 108.024 108.800 -0.019 0.000 2.179 194 G HA2 -0.383 3.446 3.960 -0.219 0.000 0.260 194 G HA3 -0.383 3.446 3.960 -0.219 0.000 0.260 194 G C 0.834 175.726 174.900 -0.014 0.000 0.977 194 G CA 0.687 45.777 45.100 -0.017 0.000 0.641 194 G HN 0.452 nan 8.290 nan 0.000 0.533 195 K N -0.459 119.934 120.400 -0.011 0.000 2.296 195 K HA 0.257 4.445 4.320 -0.219 0.000 0.200 195 K C 0.914 177.510 176.600 -0.006 0.000 1.048 195 K CA 0.787 57.073 56.287 -0.002 0.000 0.966 195 K CB 0.314 32.823 32.500 0.015 0.000 0.754 195 K HN 0.492 nan 8.250 nan 0.000 0.466 196 I N 2.561 123.116 120.570 -0.025 0.000 2.595 196 I HA 0.107 4.146 4.170 -0.219 0.000 0.275 196 I C -1.984 174.108 176.117 -0.042 0.000 1.092 196 I CA -1.635 59.645 61.300 -0.034 0.000 1.145 196 I CB 1.649 39.623 38.000 -0.044 0.000 1.276 196 I HN -0.140 nan 8.210 nan 0.000 0.497 197 P HA -0.005 nan 4.420 nan 0.000 0.222 197 P C 0.214 177.510 177.300 -0.007 0.000 1.157 197 P CA 0.833 63.922 63.100 -0.019 0.000 0.816 197 P CB 0.493 32.187 31.700 -0.011 0.000 0.813 198 K N -0.244 120.152 120.400 -0.007 0.000 2.992 198 K HA 0.199 4.387 4.320 -0.219 0.000 0.178 198 K C 0.509 177.100 176.600 -0.013 0.000 1.122 198 K CA -0.312 55.983 56.287 0.012 0.000 0.926 198 K CB 0.793 33.303 32.500 0.018 0.000 1.121 198 K HN -0.172 nan 8.250 nan 0.000 0.610 199 L N 1.159 122.353 121.223 -0.049 0.000 2.042 199 L HA 0.008 4.216 4.340 -0.219 0.000 0.210 199 L C -0.084 176.603 176.870 -0.305 0.000 1.076 199 L CA 1.904 56.617 54.840 -0.212 0.000 0.749 199 L CB 0.038 41.897 42.059 -0.334 0.000 0.893 199 L HN 0.232 nan 8.230 nan 0.000 0.432 200 F N -0.086 119.871 119.950 0.012 0.000 2.408 200 F HA 0.241 4.638 4.527 -0.217 0.000 0.344 200 F C 1.302 177.104 175.800 0.003 0.000 1.112 200 F CA -0.488 57.518 58.000 0.010 0.000 1.096 200 F CB 0.881 39.879 39.000 -0.003 0.000 1.129 200 F HN -0.055 nan 8.300 nan 0.000 0.486 201 D N 0.729 121.237 120.400 0.181 0.000 2.422 201 D HA 0.022 4.530 4.640 -0.219 0.000 0.218 201 D C 0.142 176.504 176.300 0.103 0.000 1.047 201 D CA 0.689 54.753 54.000 0.106 0.000 0.885 201 D CB 0.785 41.622 40.800 0.061 0.000 1.035 201 D HN 0.550 nan 8.370 nan 0.000 0.502 202 E N 0.353 120.632 120.200 0.132 0.000 2.343 202 E HA 0.367 4.586 4.350 -0.219 0.000 0.278 202 E C -1.603 175.042 176.600 0.075 0.000 0.910 202 E CA -0.563 55.887 56.400 0.083 0.000 0.757 202 E CB 2.230 31.968 29.700 0.063 0.000 1.218 202 E HN -0.228 nan 8.360 nan 0.000 0.435 203 I N 3.113 123.699 120.570 0.026 0.000 2.499 203 I HA 0.238 4.277 4.170 -0.219 0.000 0.288 203 I C -0.334 175.769 176.117 -0.024 0.000 1.048 203 I CA -0.849 60.439 61.300 -0.019 0.000 1.062 203 I CB 1.450 39.444 38.000 -0.012 0.000 1.238 203 I HN 0.492 nan 8.210 nan 0.000 0.426 204 N N 8.735 127.391 118.700 -0.072 0.000 2.442 204 N HA 0.207 4.816 4.740 -0.219 0.000 0.265 204 N C -1.692 173.777 175.510 -0.068 0.000 1.138 204 N CA -1.387 51.621 53.050 -0.070 0.000 0.956 204 N CB 1.736 40.164 38.487 -0.097 0.000 1.067 204 N HN 0.302 nan 8.380 nan 0.000 0.474 205 P HA -0.048 nan 4.420 nan 0.000 0.234 205 P C 0.427 177.722 177.300 -0.009 0.000 1.167 205 P CA 0.787 63.909 63.100 0.037 0.000 0.763 205 P CB 0.539 32.261 31.700 0.038 0.000 0.835 206 E N -0.527 119.629 120.200 -0.072 0.000 2.489 206 E HA 0.032 4.251 4.350 -0.219 0.000 0.193 206 E C 0.138 176.632 176.600 -0.177 0.000 1.057 206 E CA 0.150 56.485 56.400 -0.110 0.000 0.866 206 E CB -0.760 28.889 29.700 -0.084 0.000 0.916 206 E HN 0.081 nan 8.360 nan 0.000 0.500 207 T N 1.330 115.726 114.554 -0.264 0.000 2.946 207 T HA -0.008 4.210 4.350 -0.219 0.000 0.312 207 T C 0.967 175.481 174.700 -0.310 0.000 1.066 207 T CA 0.181 62.001 62.100 -0.467 0.000 1.138 207 T CB 0.777 68.995 68.868 -1.083 0.000 1.014 207 T HN 0.010 nan 8.240 nan 0.000 0.544 208 K N 1.443 121.735 120.400 -0.180 0.000 2.273 208 K HA 0.359 4.547 4.320 -0.219 0.000 0.206 208 K C 0.347 177.029 176.600 0.135 0.000 1.072 208 K CA 0.301 56.636 56.287 0.082 0.000 0.953 208 K CB 0.390 32.895 32.500 0.008 0.000 1.043 208 K HN 0.471 nan 8.250 nan 0.000 0.477 209 L N 1.187 122.398 121.223 -0.019 0.000 2.526 209 L HA 0.473 4.682 4.340 -0.219 0.000 0.263 209 L C -1.728 175.164 176.870 0.036 0.000 0.943 209 L CA -0.528 54.351 54.840 0.064 0.000 0.859 209 L CB 1.760 43.794 42.059 -0.041 0.000 1.313 209 L HN -0.030 nan 8.230 nan 0.000 0.406 210 I N 5.140 125.816 120.570 0.177 0.000 2.406 210 I HA 0.333 4.371 4.170 -0.219 0.000 0.290 210 I C -0.981 175.320 176.117 0.307 0.000 0.999 210 I CA -0.705 60.725 61.300 0.218 0.000 1.124 210 I CB 2.041 40.190 38.000 0.248 0.000 1.289 210 I HN 0.379 nan 8.210 nan 0.000 0.441 211 L N 8.685 130.053 121.223 0.242 0.000 2.282 211 L HA 0.602 4.810 4.340 -0.219 0.000 0.288 211 L C -0.796 176.237 176.870 0.271 0.000 1.033 211 L CA -0.262 54.700 54.840 0.203 0.000 0.807 211 L CB 1.523 43.656 42.059 0.124 0.000 1.209 211 L HN 0.299 nan 8.230 nan 0.000 0.423 212 V N 4.160 124.255 119.914 0.301 0.000 2.487 212 V HA 0.471 4.460 4.120 -0.219 0.000 0.298 212 V C -0.976 175.267 176.094 0.248 0.000 1.028 212 V CA -0.627 61.887 62.300 0.356 0.000 0.860 212 V CB 1.716 33.891 31.823 0.586 0.000 0.991 212 V HN 0.787 nan 8.190 nan 0.000 0.427 213 D N 3.045 123.554 120.400 0.182 0.000 2.502 213 D HA 0.614 5.122 4.640 -0.219 0.000 0.249 213 D C -1.139 175.248 176.300 0.144 0.000 1.092 213 D CA -0.304 53.730 54.000 0.056 0.000 0.839 213 D CB 1.339 42.138 40.800 -0.003 0.000 1.264 213 D HN 0.557 nan 8.370 nan 0.000 0.511 214 Y N 2.294 122.674 120.300 0.134 0.000 2.485 214 Y HA 0.771 5.184 4.550 -0.227 0.000 0.345 214 Y C -1.214 174.774 175.900 0.147 0.000 0.998 214 Y CA -1.469 56.719 58.100 0.146 0.000 1.059 214 Y CB 1.210 39.767 38.460 0.162 0.000 1.234 214 Y HN 0.320 nan 8.280 nan 0.000 0.461 215 I N 3.717 124.475 120.570 0.313 0.000 2.649 215 I HA 0.507 4.546 4.170 -0.219 0.000 0.289 215 I C -2.336 174.027 176.117 0.409 0.000 1.222 215 I CA -0.758 60.718 61.300 0.292 0.000 1.046 215 I CB 1.538 39.631 38.000 0.154 0.000 1.272 215 I HN 0.682 nan 8.210 nan 0.000 0.425 216 L N 8.240 129.702 121.223 0.398 0.000 2.385 216 L HA 0.642 4.850 4.340 -0.219 0.000 0.273 216 L C -1.237 175.862 176.870 0.381 0.000 0.990 216 L CA -0.419 54.622 54.840 0.336 0.000 0.821 216 L CB 1.804 43.999 42.059 0.227 0.000 1.279 216 L HN 0.491 nan 8.230 nan 0.000 0.412 217 F N 3.208 123.195 119.950 0.061 0.000 2.588 217 F HA 0.598 5.080 4.527 -0.074 0.000 0.314 217 F C -1.029 174.650 175.800 -0.201 0.000 1.134 217 F CA -0.715 57.244 58.000 -0.068 0.000 0.961 217 F CB 1.496 40.419 39.000 -0.129 0.000 1.239 217 F HN 0.423 nan 8.300 nan 0.000 0.448 218 K N 4.792 124.600 120.400 -0.986 0.000 2.578 218 K HA 0.663 4.851 4.320 -0.219 0.000 0.250 218 K C -0.710 175.122 176.600 -1.281 0.000 0.955 218 K CA -0.575 55.093 56.287 -1.031 0.000 0.825 218 K CB 1.504 33.711 32.500 -0.488 0.000 1.151 218 K HN 0.896 nan 8.250 nan 0.000 0.432 219 G N 2.708 110.587 108.800 -1.534 0.000 2.511 219 G HA2 0.396 4.224 3.960 -0.219 0.000 0.316 219 G HA3 0.396 4.224 3.960 -0.219 0.000 0.316 219 G C -1.071 173.549 174.900 -0.467 0.000 1.210 219 G CA -0.694 43.799 45.100 -1.011 0.000 0.969 219 G HN 0.515 nan 8.290 nan 0.000 0.492 220 K N 0.049 120.341 120.400 -0.179 0.000 2.274 220 K HA 0.216 4.405 4.320 -0.219 0.000 0.262 220 K C -1.023 175.614 176.600 0.061 0.000 0.961 220 K CA -0.406 55.828 56.287 -0.089 0.000 0.833 220 K CB 1.970 34.460 32.500 -0.016 0.000 1.102 220 K HN 0.533 nan 8.250 nan 0.000 0.436 221 W N 3.019 124.428 121.300 0.181 0.000 2.137 221 W HA 0.042 4.613 4.660 -0.147 0.000 0.344 221 W C 1.444 177.965 176.519 0.004 0.000 1.286 221 W CA -0.634 56.732 57.345 0.035 0.000 1.240 221 W CB 0.296 29.722 29.460 -0.057 0.000 1.141 221 W HN 0.485 nan 8.180 nan 0.000 0.579 222 L N 1.269 122.628 121.223 0.226 0.000 2.109 222 L HA -0.032 4.176 4.340 -0.219 0.000 0.207 222 L C 1.154 178.025 176.870 0.002 0.000 1.086 222 L CA 1.182 56.072 54.840 0.084 0.000 0.760 222 L CB -0.811 41.270 42.059 0.036 0.000 0.910 222 L HN 0.495 nan 8.230 nan 0.000 0.437 223 T N -1.555 112.961 114.554 -0.063 0.000 2.815 223 T HA 0.473 4.691 4.350 -0.219 0.000 0.289 223 T C -2.503 172.079 174.700 -0.196 0.000 1.000 223 T CA -1.989 60.012 62.100 -0.165 0.000 0.958 223 T CB 1.702 70.367 68.868 -0.337 0.000 0.944 223 T HN -0.117 nan 8.240 nan 0.000 0.442 224 P HA 0.368 nan 4.420 nan 0.000 0.274 224 P C -0.771 176.394 177.300 -0.224 0.000 1.246 224 P CA -0.678 62.405 63.100 -0.028 0.000 0.795 224 P CB 0.579 32.341 31.700 0.102 0.000 1.006 225 F N -0.167 119.804 119.950 0.035 0.000 2.375 225 F HA 0.220 4.608 4.527 -0.232 0.000 0.333 225 F C 1.307 177.164 175.800 0.096 0.000 1.104 225 F CA -0.073 57.930 58.000 0.006 0.000 1.149 225 F CB 0.335 39.328 39.000 -0.013 0.000 1.190 225 F HN 0.181 nan 8.300 nan 0.000 0.533 226 D N 3.517 124.112 120.400 0.326 0.000 2.347 226 D HA 0.227 4.735 4.640 -0.219 0.000 0.235 226 D C -1.851 174.650 176.300 0.334 0.000 1.149 226 D CA -2.388 51.809 54.000 0.328 0.000 0.850 226 D CB 1.529 42.590 40.800 0.435 0.000 1.061 226 D HN 0.119 nan 8.370 nan 0.000 0.487 227 P HA -0.107 nan 4.420 nan 0.000 0.225 227 P C 1.488 178.847 177.300 0.098 0.000 1.148 227 P CA 0.330 63.522 63.100 0.154 0.000 0.779 227 P CB 0.398 32.161 31.700 0.105 0.000 0.780 228 V N -1.726 118.227 119.914 0.066 0.000 2.594 228 V HA -0.176 3.812 4.120 -0.219 0.000 0.253 228 V C 1.613 177.547 176.094 -0.267 0.000 1.069 228 V CA 1.648 63.871 62.300 -0.128 0.000 1.082 228 V CB -1.223 30.461 31.823 -0.231 0.000 0.680 228 V HN 0.055 nan 8.190 nan 0.000 0.469 229 F N -0.792 119.204 119.950 0.077 0.000 2.695 229 F HA 0.186 4.580 4.527 -0.222 0.000 0.303 229 F C 1.280 177.138 175.800 0.097 0.000 1.091 229 F CA -0.052 57.983 58.000 0.057 0.000 1.300 229 F CB -0.211 38.825 39.000 0.060 0.000 1.071 229 F HN -0.080 nan 8.300 nan 0.000 0.578 230 T N 2.775 117.461 114.554 0.221 0.000 2.799 230 T HA 0.210 4.429 4.350 -0.219 0.000 0.296 230 T C 0.081 174.840 174.700 0.099 0.000 0.947 230 T CA -0.061 62.130 62.100 0.152 0.000 1.141 230 T CB -0.069 68.856 68.868 0.095 0.000 0.891 230 T HN 0.402 nan 8.240 nan 0.000 0.533 231 E N 1.254 121.519 120.200 0.109 0.000 2.416 231 E HA 0.561 4.780 4.350 -0.219 0.000 0.273 231 E C -1.325 175.306 176.600 0.051 0.000 0.935 231 E CA -1.209 55.230 56.400 0.065 0.000 0.784 231 E CB 1.108 30.848 29.700 0.066 0.000 1.301 231 E HN 0.188 nan 8.360 nan 0.000 0.454 232 V N 2.383 122.312 119.914 0.025 0.000 2.415 232 V HA 0.154 4.143 4.120 -0.219 0.000 0.267 232 V C -0.581 175.520 176.094 0.011 0.000 1.042 232 V CA 0.186 62.494 62.300 0.013 0.000 1.000 232 V CB 0.055 31.879 31.823 0.001 0.000 1.015 232 V HN 0.606 nan 8.190 nan 0.000 0.478 233 D N 2.007 122.416 120.400 0.016 0.000 2.414 233 D HA 0.511 5.019 4.640 -0.219 0.000 0.241 233 D C 0.294 176.593 176.300 -0.002 0.000 1.008 233 D CA -0.275 53.724 54.000 -0.001 0.000 1.001 233 D CB 1.845 42.646 40.800 0.002 0.000 1.277 233 D HN 0.616 nan 8.370 nan 0.000 0.538 234 T N -1.744 112.784 114.554 -0.043 0.000 2.910 234 T HA 0.538 4.757 4.350 -0.219 0.000 0.293 234 T C -0.440 174.216 174.700 -0.073 0.000 1.015 234 T CA -0.489 61.557 62.100 -0.090 0.000 1.094 234 T CB 0.323 69.079 68.868 -0.187 0.000 0.968 234 T HN 0.232 nan 8.240 nan 0.000 0.521 235 F N 2.255 122.059 119.950 -0.243 0.000 2.547 235 F HA 0.356 4.752 4.527 -0.217 0.000 0.316 235 F C -0.183 175.469 175.800 -0.245 0.000 1.121 235 F CA -0.967 56.923 58.000 -0.182 0.000 0.911 235 F CB 1.595 40.552 39.000 -0.072 0.000 1.179 235 F HN 0.692 nan 8.300 nan 0.000 0.443 236 H N 8.514 127.362 119.070 -0.371 0.000 2.872 236 H HA 0.226 4.651 4.556 -0.219 0.000 0.273 236 H C 1.150 176.391 175.328 -0.144 0.000 1.205 236 H CA 0.014 55.942 56.048 -0.200 0.000 1.342 236 H CB 1.134 30.759 29.762 -0.228 0.000 1.469 236 H HN 0.759 nan 8.280 nan 0.000 0.487 237 L N 1.859 123.191 121.223 0.182 0.000 2.079 237 L HA -0.204 4.005 4.340 -0.219 0.000 0.210 237 L C 0.495 177.451 176.870 0.142 0.000 1.081 237 L CA 1.537 56.508 54.840 0.218 0.000 0.752 237 L CB -0.083 42.090 42.059 0.190 0.000 0.896 237 L HN 0.640 nan 8.230 nan 0.000 0.433 238 D N -4.411 116.063 120.400 0.124 0.000 2.768 238 D HA 0.110 4.619 4.640 -0.219 0.000 0.327 238 D C 0.048 176.365 176.300 0.028 0.000 1.302 238 D CA -0.803 53.253 54.000 0.094 0.000 0.897 238 D CB 0.477 41.361 40.800 0.139 0.000 1.420 238 D HN -0.305 nan 8.370 nan 0.000 0.494 239 K N -1.284 119.057 120.400 -0.098 0.000 2.360 239 K HA -0.047 4.141 4.320 -0.219 0.000 0.201 239 K C 0.264 176.582 176.600 -0.471 0.000 1.046 239 K CA 1.171 57.251 56.287 -0.344 0.000 0.945 239 K CB -0.204 31.976 32.500 -0.533 0.000 0.750 239 K HN 0.354 nan 8.250 nan 0.000 0.464 240 Y N -0.042 120.294 120.300 0.060 0.000 2.612 240 Y HA 0.296 4.715 4.550 -0.219 0.000 0.250 240 Y C -0.184 175.754 175.900 0.062 0.000 1.175 240 Y CA -0.407 57.726 58.100 0.055 0.000 1.205 240 Y CB 0.821 39.306 38.460 0.042 0.000 1.201 240 Y HN -0.243 nan 8.280 nan 0.000 0.532 241 K N 0.783 121.285 120.400 0.170 0.000 2.581 241 K HA 0.476 4.664 4.320 -0.219 0.000 0.249 241 K C -1.307 175.356 176.600 0.105 0.000 0.966 241 K CA -0.191 56.176 56.287 0.134 0.000 0.811 241 K CB 1.498 34.079 32.500 0.135 0.000 1.223 241 K HN -0.052 nan 8.250 nan 0.000 0.438 242 T N 3.212 117.804 114.554 0.063 0.000 2.932 242 T HA 0.630 4.848 4.350 -0.219 0.000 0.289 242 T C -0.617 174.097 174.700 0.023 0.000 1.039 242 T CA -0.740 61.360 62.100 0.000 0.000 1.024 242 T CB 1.586 70.410 68.868 -0.073 0.000 1.090 242 T HN 0.585 nan 8.240 nan 0.000 0.496 243 I N 0.373 120.960 120.570 0.028 0.000 3.006 243 I HA 0.432 4.470 4.170 -0.219 0.000 0.306 243 I C -1.429 174.702 176.117 0.022 0.000 1.250 243 I CA -1.102 60.217 61.300 0.031 0.000 0.996 243 I CB 2.098 40.124 38.000 0.044 0.000 1.261 243 I HN 0.294 nan 8.210 nan 0.000 0.442 244 K N 4.952 125.353 120.400 0.002 0.000 2.201 244 K HA 0.568 4.757 4.320 -0.219 0.000 0.278 244 K C -0.959 175.634 176.600 -0.012 0.000 1.027 244 K CA -0.366 55.919 56.287 -0.003 0.000 0.909 244 K CB 1.692 34.187 32.500 -0.010 0.000 1.062 244 K HN 0.449 nan 8.250 nan 0.000 0.465 245 V N 0.000 119.910 119.914 -0.007 0.000 3.007 245 V HA 0.583 4.572 4.120 -0.219 0.000 0.311 245 V C -2.843 173.241 176.094 -0.018 0.000 1.120 245 V CA -2.849 59.427 62.300 -0.040 0.000 0.980 245 V CB 2.115 33.874 31.823 -0.106 0.000 1.033 245 V HN 0.423 nan 8.190 nan 0.000 0.429 246 P HA 0.415 nan 4.420 nan 0.000 0.271 246 P C -0.827 176.465 177.300 -0.014 0.000 1.226 246 P CA 0.152 63.244 63.100 -0.014 0.000 0.765 246 P CB 0.490 32.174 31.700 -0.026 0.000 0.835 247 M N 4.986 124.604 119.600 0.029 0.000 2.181 247 M HA 0.390 4.738 4.480 -0.219 0.000 0.323 247 M C -0.803 175.545 176.300 0.081 0.000 1.004 247 M CA -0.487 54.849 55.300 0.060 0.000 0.941 247 M CB 0.953 33.636 32.600 0.138 0.000 1.579 247 M HN 0.207 nan 8.290 nan 0.000 0.427 248 M N 3.708 123.280 119.600 -0.047 0.000 2.255 248 M HA 0.307 4.655 4.480 -0.219 0.000 0.336 248 M C -1.224 175.088 176.300 0.020 0.000 1.135 248 M CA -0.413 54.816 55.300 -0.118 0.000 1.145 248 M CB 1.008 33.227 32.600 -0.635 0.000 1.473 248 M HN 0.686 nan 8.290 nan 0.000 0.462 249 Y N 0.267 120.581 120.300 0.023 0.000 2.376 249 Y HA 0.687 5.106 4.550 -0.219 0.000 0.340 249 Y C -0.583 175.370 175.900 0.089 0.000 0.965 249 Y CA -0.668 57.352 58.100 -0.134 0.000 1.078 249 Y CB 1.743 40.098 38.460 -0.174 0.000 1.193 249 Y HN 0.688 nan 8.280 nan 0.000 0.452 250 G N 3.278 111.612 108.800 -0.777 0.000 2.617 250 G HA2 0.709 4.537 3.960 -0.219 0.000 0.306 250 G HA3 0.709 4.537 3.960 -0.219 0.000 0.306 250 G C -1.948 172.410 174.900 -0.904 0.000 1.360 250 G CA -0.679 44.012 45.100 -0.682 0.000 0.983 250 G HN 0.953 nan 8.290 nan 0.000 0.496 251 A N 0.758 123.242 122.820 -0.560 0.000 2.356 251 A HA 1.046 5.234 4.320 -0.219 0.000 0.310 251 A C 0.367 177.887 177.584 -0.107 0.000 1.075 251 A CA 0.133 51.972 52.037 -0.330 0.000 0.746 251 A CB 1.613 20.427 19.000 -0.310 0.000 1.221 251 A HN 2.403 nan 8.150 nan 0.000 0.443 252 G N 0.980 109.771 108.800 -0.014 0.000 2.339 252 G HA2 0.242 4.070 3.960 -0.219 0.000 0.275 252 G HA3 0.242 4.070 3.960 -0.219 0.000 0.275 252 G C -1.303 173.483 174.900 -0.190 0.000 1.323 252 G CA -1.034 43.970 45.100 -0.160 0.000 0.927 252 G HN 0.704 nan 8.290 nan 0.000 0.486 253 K N 0.127 120.306 120.400 -0.367 0.000 2.349 253 K HA 0.534 4.722 4.320 -0.219 0.000 0.288 253 K C -1.240 175.014 176.600 -0.577 0.000 1.058 253 K CA 0.369 56.470 56.287 -0.309 0.000 0.953 253 K CB 0.428 32.784 32.500 -0.240 0.000 0.997 253 K HN 0.256 nan 8.250 nan 0.000 0.477 254 F N 0.787 120.661 119.950 -0.127 0.000 2.565 254 F HA 0.409 4.801 4.527 -0.225 0.000 0.313 254 F C 0.068 175.818 175.800 -0.083 0.000 1.091 254 F CA -1.047 56.875 58.000 -0.131 0.000 0.915 254 F CB 1.723 40.617 39.000 -0.176 0.000 1.208 254 F HN 0.417 nan 8.300 nan 0.000 0.453 255 A N 1.963 124.852 122.820 0.116 0.000 2.301 255 A HA 0.786 4.974 4.320 -0.219 0.000 0.298 255 A C -0.351 177.282 177.584 0.082 0.000 1.185 255 A CA -0.032 52.050 52.037 0.075 0.000 0.830 255 A CB 0.408 19.441 19.000 0.054 0.000 1.112 255 A HN 0.895 nan 8.150 nan 0.000 0.508 256 S N 0.810 116.552 115.700 0.070 0.000 2.615 256 S HA 0.858 5.196 4.470 -0.219 0.000 0.269 256 S C -0.553 174.096 174.600 0.080 0.000 1.161 256 S CA -0.109 58.131 58.200 0.066 0.000 0.817 256 S CB 1.662 64.894 63.200 0.053 0.000 1.131 256 S HN 1.437 nan 8.310 nan 0.000 0.467 257 T N 0.098 114.702 114.554 0.083 0.000 2.792 257 T HA 0.655 4.874 4.350 -0.219 0.000 0.303 257 T C -2.314 172.453 174.700 0.112 0.000 1.310 257 T CA -0.619 61.539 62.100 0.097 0.000 1.007 257 T CB 1.354 70.267 68.868 0.075 0.000 1.335 257 T HN 0.848 nan 8.240 nan 0.000 0.504 258 F N 2.640 122.540 119.950 -0.084 0.000 2.553 258 F HA 0.424 4.818 4.527 -0.220 0.000 0.335 258 F C -0.404 175.310 175.800 -0.143 0.000 1.148 258 F CA -0.858 57.015 58.000 -0.213 0.000 0.963 258 F CB 1.130 39.983 39.000 -0.244 0.000 1.217 258 F HN 0.450 nan 8.300 nan 0.000 0.441 259 D N 6.132 126.100 120.400 -0.719 0.000 2.338 259 D HA 0.076 4.584 4.640 -0.219 0.000 0.255 259 D C 0.637 176.420 176.300 -0.862 0.000 1.237 259 D CA 0.216 53.926 54.000 -0.483 0.000 0.883 259 D CB 1.248 42.005 40.800 -0.071 0.000 1.087 259 D HN 0.696 nan 8.370 nan 0.000 0.485 260 K N 3.031 123.122 120.400 -0.515 0.000 2.296 260 K HA -0.115 4.073 4.320 -0.219 0.000 0.200 260 K C 1.407 177.834 176.600 -0.288 0.000 1.048 260 K CA 0.343 56.413 56.287 -0.362 0.000 0.966 260 K CB 0.195 32.638 32.500 -0.095 0.000 0.754 260 K HN 0.281 nan 8.250 nan 0.000 0.466 261 N N 0.985 119.487 118.700 -0.329 0.000 2.083 261 N HA -0.108 4.501 4.740 -0.219 0.000 0.190 261 N C 1.212 176.448 175.510 -0.456 0.000 1.047 261 N CA 1.403 54.188 53.050 -0.443 0.000 0.845 261 N CB -0.143 37.948 38.487 -0.660 0.000 1.025 261 N HN -0.015 nan 8.380 nan 0.000 0.428 262 F N 0.740 120.578 119.950 -0.185 0.000 2.780 262 F HA 0.349 4.745 4.527 -0.218 0.000 0.299 262 F C 0.546 176.242 175.800 -0.173 0.000 1.146 262 F CA 0.215 58.114 58.000 -0.167 0.000 1.428 262 F CB 0.042 38.986 39.000 -0.095 0.000 1.115 262 F HN -0.030 nan 8.300 nan 0.000 0.583 263 R N -0.103 120.292 120.500 -0.175 0.000 3.322 263 R HA -0.188 4.021 4.340 -0.219 0.000 0.266 263 R C -0.814 175.421 176.300 -0.109 0.000 1.072 263 R CA 0.736 56.723 56.100 -0.188 0.000 0.715 263 R CB -2.839 27.482 30.300 0.036 0.000 1.199 263 R HN 0.443 nan 8.270 nan 0.000 0.421 264 C N -2.025 117.078 119.300 -0.327 0.000 2.797 264 C HA 0.690 5.019 4.460 -0.219 0.000 0.306 264 C C 0.471 175.312 174.990 -0.248 0.000 1.207 264 C CA -1.174 57.763 59.018 -0.135 0.000 1.507 264 C CB 2.360 30.050 27.740 -0.084 0.000 2.028 264 C HN 0.381 nan 8.230 nan 0.000 0.475 265 H N 0.552 119.669 119.070 0.077 0.000 2.487 265 H HA 0.624 5.049 4.556 -0.220 0.000 0.333 265 H C -0.682 174.560 175.328 -0.143 0.000 1.114 265 H CA 0.030 56.117 56.048 0.063 0.000 1.310 265 H CB 1.923 31.745 29.762 0.100 0.000 1.462 265 H HN 0.646 nan 8.280 nan 0.000 0.516 266 V N 5.047 124.905 119.914 -0.094 0.000 2.483 266 V HA 0.156 4.144 4.120 -0.219 0.000 0.297 266 V C -0.446 175.632 176.094 -0.026 0.000 1.027 266 V CA -0.716 61.480 62.300 -0.173 0.000 0.855 266 V CB 1.872 33.423 31.823 -0.452 0.000 0.995 266 V HN 0.399 nan 8.190 nan 0.000 0.424 267 L N 5.272 126.493 121.223 -0.004 0.000 2.362 267 L HA 0.634 4.843 4.340 -0.219 0.000 0.275 267 L C -0.304 176.573 176.870 0.012 0.000 0.998 267 L CA -0.240 54.587 54.840 -0.023 0.000 0.820 267 L CB 1.710 43.693 42.059 -0.127 0.000 1.270 267 L HN 0.530 nan 8.230 nan 0.000 0.415 268 K N 6.186 126.616 120.400 0.049 0.000 2.248 268 K HA 0.500 4.688 4.320 -0.219 0.000 0.281 268 K C -1.180 175.457 176.600 0.063 0.000 1.054 268 K CA -0.256 56.085 56.287 0.091 0.000 0.903 268 K CB 0.960 33.526 32.500 0.110 0.000 1.077 268 K HN 0.582 nan 8.250 nan 0.000 0.474 269 L N 6.222 127.469 121.223 0.039 0.000 2.337 269 L HA 0.329 4.538 4.340 -0.219 0.000 0.269 269 L C -2.354 174.581 176.870 0.109 0.000 1.018 269 L CA -2.312 52.515 54.840 -0.022 0.000 0.876 269 L CB 1.092 42.963 42.059 -0.313 0.000 1.236 269 L HN 0.326 nan 8.230 nan 0.000 0.436 270 P HA 0.186 nan 4.420 nan 0.000 0.275 270 P C -1.175 176.227 177.300 0.169 0.000 1.227 270 P CA -0.015 63.169 63.100 0.141 0.000 0.781 270 P CB 0.552 32.308 31.700 0.093 0.000 0.906 271 Y N -0.363 120.093 120.300 0.259 0.000 2.488 271 Y HA 0.319 4.747 4.550 -0.203 0.000 0.325 271 Y C 1.338 177.307 175.900 0.115 0.000 1.204 271 Y CA -0.490 57.714 58.100 0.173 0.000 1.229 271 Y CB 1.007 39.549 38.460 0.138 0.000 1.274 271 Y HN 0.335 nan 8.280 nan 0.000 0.493 272 Q N 0.490 120.454 119.800 0.273 0.000 2.392 272 Q HA 0.331 4.540 4.340 -0.219 0.000 0.262 272 Q C 0.631 176.721 176.000 0.151 0.000 1.003 272 Q CA 1.009 56.908 55.803 0.160 0.000 0.888 272 Q CB 0.386 29.188 28.738 0.107 0.000 1.260 272 Q HN 1.030 nan 8.270 nan 0.000 0.435 273 G N 3.571 112.433 108.800 0.103 0.000 2.132 273 G HA2 -0.314 3.514 3.960 -0.219 0.000 0.228 273 G HA3 -0.314 3.514 3.960 -0.219 0.000 0.228 273 G C 0.171 175.119 174.900 0.080 0.000 1.000 273 G CA 0.225 45.373 45.100 0.080 0.000 0.693 273 G HN 1.032 nan 8.290 nan 0.000 0.515 274 N N -1.863 116.895 118.700 0.096 0.000 2.758 274 N HA -0.060 4.548 4.740 -0.219 0.000 0.248 274 N C 0.114 175.689 175.510 0.108 0.000 1.076 274 N CA 1.203 54.304 53.050 0.086 0.000 0.696 274 N CB -1.118 37.397 38.487 0.046 0.000 0.979 274 N HN 2.018 nan 8.380 nan 0.000 0.550 275 A N -0.142 122.787 122.820 0.181 0.000 2.469 275 A HA 0.820 5.008 4.320 -0.219 0.000 0.299 275 A C -0.386 177.433 177.584 0.392 0.000 1.098 275 A CA -0.234 51.945 52.037 0.236 0.000 0.737 275 A CB 2.106 21.199 19.000 0.155 0.000 1.312 275 A HN 0.163 nan 8.150 nan 0.000 0.414 276 T N 1.723 116.524 114.554 0.412 0.000 2.952 276 T HA 0.487 4.705 4.350 -0.219 0.000 0.305 276 T C -0.674 174.310 174.700 0.472 0.000 1.064 276 T CA -0.302 62.040 62.100 0.403 0.000 1.008 276 T CB 1.290 70.331 68.868 0.288 0.000 1.078 276 T HN 0.724 nan 8.240 nan 0.000 0.459 277 M N 4.447 124.309 119.600 0.436 0.000 2.157 277 M HA 0.525 4.873 4.480 -0.219 0.000 0.354 277 M C -1.416 175.107 176.300 0.371 0.000 1.170 277 M CA -0.642 54.949 55.300 0.485 0.000 1.060 277 M CB 0.318 33.247 32.600 0.548 0.000 1.615 277 M HN 0.498 nan 8.290 nan 0.000 0.460 278 L N 5.733 127.212 121.223 0.427 0.000 2.289 278 L HA 0.511 4.719 4.340 -0.219 0.000 0.285 278 L C -0.864 176.236 176.870 0.383 0.000 1.049 278 L CA -0.851 54.206 54.840 0.361 0.000 0.804 278 L CB 1.593 43.914 42.059 0.437 0.000 1.195 278 L HN 0.464 nan 8.230 nan 0.000 0.428 279 V N 4.469 124.533 119.914 0.251 0.000 2.417 279 V HA 0.362 4.350 4.120 -0.219 0.000 0.291 279 V C -0.105 176.116 176.094 0.211 0.000 1.024 279 V CA -0.620 61.855 62.300 0.291 0.000 0.861 279 V CB 2.077 33.940 31.823 0.067 0.000 0.985 279 V HN 0.406 nan 8.190 nan 0.000 0.436 280 V N 6.424 126.525 119.914 0.312 0.000 2.357 280 V HA 0.480 4.468 4.120 -0.219 0.000 0.284 280 V C -0.505 175.746 176.094 0.262 0.000 1.018 280 V CA -0.531 61.872 62.300 0.171 0.000 0.841 280 V CB 1.494 33.411 31.823 0.157 0.000 0.991 280 V HN 0.632 nan 8.190 nan 0.000 0.437 281 L N 6.022 127.354 121.223 0.182 0.000 2.319 281 L HA 0.693 4.901 4.340 -0.219 0.000 0.281 281 L C -0.315 176.682 176.870 0.211 0.000 1.005 281 L CA -0.464 54.507 54.840 0.219 0.000 0.828 281 L CB 1.523 43.683 42.059 0.167 0.000 1.227 281 L HN 0.715 nan 8.230 nan 0.000 0.415 282 M N 3.181 122.906 119.600 0.209 0.000 2.243 282 M HA 0.242 4.590 4.480 -0.219 0.000 0.341 282 M C 0.316 176.728 176.300 0.186 0.000 1.130 282 M CA 0.503 55.914 55.300 0.185 0.000 1.162 282 M CB 0.477 33.196 32.600 0.198 0.000 1.497 282 M HN 0.624 nan 8.290 nan 0.000 0.456 283 E N 2.204 122.517 120.200 0.190 0.000 2.418 283 E HA -0.042 4.177 4.350 -0.219 0.000 0.261 283 E C 0.512 177.171 176.600 0.098 0.000 1.070 283 E CA 0.123 56.629 56.400 0.177 0.000 0.931 283 E CB 0.719 30.536 29.700 0.195 0.000 0.954 283 E HN 0.598 nan 8.360 nan 0.000 0.439 284 K N 1.679 122.108 120.400 0.050 0.000 2.089 284 K HA -0.254 3.934 4.320 -0.219 0.000 0.210 284 K C 1.814 178.404 176.600 -0.017 0.000 1.048 284 K CA 2.239 58.517 56.287 -0.016 0.000 0.926 284 K CB -0.281 32.180 32.500 -0.066 0.000 0.714 284 K HN 0.563 nan 8.250 nan 0.000 0.448 285 M N 0.941 120.543 119.600 0.003 0.000 2.581 285 M HA 0.219 4.568 4.480 -0.219 0.000 0.224 285 M C 0.745 177.066 176.300 0.034 0.000 1.171 285 M CA 0.719 56.020 55.300 0.003 0.000 0.993 285 M CB -0.629 31.972 32.600 0.001 0.000 1.685 285 M HN 0.198 nan 8.290 nan 0.000 0.479 286 G N -0.803 108.034 108.800 0.061 0.000 2.471 286 G HA2 0.531 4.359 3.960 -0.219 0.000 0.332 286 G HA3 0.531 4.359 3.960 -0.219 0.000 0.332 286 G C -1.223 173.740 174.900 0.105 0.000 1.176 286 G CA -0.242 44.908 45.100 0.084 0.000 0.949 286 G HN 0.390 nan 8.290 nan 0.000 0.488 287 D N -0.762 119.692 120.400 0.089 0.000 2.412 287 D HA 0.121 4.629 4.640 -0.219 0.000 0.224 287 D C 1.738 178.073 176.300 0.058 0.000 1.093 287 D CA -0.604 53.421 54.000 0.041 0.000 0.850 287 D CB 0.316 41.118 40.800 0.003 0.000 1.046 287 D HN 0.547 nan 8.370 nan 0.000 0.507 288 H N 3.733 122.880 119.070 0.128 0.000 2.390 288 H HA -0.151 4.274 4.556 -0.218 0.000 0.298 288 H C 1.480 176.971 175.328 0.272 0.000 1.106 288 H CA 0.850 57.020 56.048 0.203 0.000 1.297 288 H CB -0.237 29.618 29.762 0.155 0.000 1.375 288 H HN 0.413 nan 8.280 nan 0.000 0.509 289 L N 0.667 121.715 121.223 -0.291 0.000 2.131 289 L HA -0.064 4.145 4.340 -0.219 0.000 0.210 289 L C 3.133 180.005 176.870 0.005 0.000 1.092 289 L CA 0.823 55.612 54.840 -0.086 0.000 0.759 289 L CB -0.556 41.386 42.059 -0.195 0.000 0.903 289 L HN 0.364 nan 8.230 nan 0.000 0.435 290 A N 0.082 122.907 122.820 0.009 0.000 1.972 290 A HA -0.200 3.988 4.320 -0.219 0.000 0.219 290 A C 2.201 179.849 177.584 0.107 0.000 1.169 290 A CA 1.332 53.408 52.037 0.066 0.000 0.635 290 A CB -0.509 18.545 19.000 0.090 0.000 0.810 290 A HN 0.331 nan 8.150 nan 0.000 0.446 291 L N 0.155 121.414 121.223 0.061 0.000 2.201 291 L HA -0.088 4.121 4.340 -0.219 0.000 0.212 291 L C 2.012 178.830 176.870 -0.088 0.000 1.105 291 L CA 1.936 56.758 54.840 -0.030 0.000 0.775 291 L CB -0.544 41.474 42.059 -0.068 0.000 0.913 291 L HN 0.500 nan 8.230 nan 0.000 0.440 292 E N -0.552 119.592 120.200 -0.093 0.000 2.160 292 E HA -0.242 3.977 4.350 -0.219 0.000 0.195 292 E C 1.467 177.977 176.600 -0.149 0.000 0.991 292 E CA 1.251 57.569 56.400 -0.137 0.000 0.810 292 E CB -0.115 29.556 29.700 -0.048 0.000 0.742 292 E HN 0.544 nan 8.360 nan 0.000 0.466 293 D N -0.468 119.833 120.400 -0.165 0.000 2.264 293 D HA -0.126 4.383 4.640 -0.219 0.000 0.208 293 D C 0.838 176.844 176.300 -0.490 0.000 0.966 293 D CA 1.037 54.842 54.000 -0.324 0.000 0.864 293 D CB 0.010 40.550 40.800 -0.432 0.000 0.933 293 D HN 0.351 nan 8.370 nan 0.000 0.499 294 Y N -0.272 119.883 120.300 -0.242 0.000 2.467 294 Y HA 0.278 4.696 4.550 -0.220 0.000 0.250 294 Y C 0.683 176.342 175.900 -0.402 0.000 1.155 294 Y CA -0.349 57.572 58.100 -0.297 0.000 1.249 294 Y CB 0.285 38.447 38.460 -0.497 0.000 1.146 294 Y HN -0.211 nan 8.280 nan 0.000 0.524 295 L N 2.470 123.483 121.223 -0.349 0.000 2.456 295 L HA 0.187 4.396 4.340 -0.219 0.000 0.277 295 L C 0.373 176.808 176.870 -0.726 0.000 1.124 295 L CA 0.089 54.528 54.840 -0.668 0.000 0.880 295 L CB 0.037 41.612 42.059 -0.805 0.000 1.192 295 L HN 0.187 nan 8.230 nan 0.000 0.463 296 T N -2.221 111.950 114.554 -0.638 0.000 2.906 296 T HA 0.236 4.455 4.350 -0.219 0.000 0.295 296 T C 0.876 175.486 174.700 -0.150 0.000 1.075 296 T CA -0.686 61.255 62.100 -0.264 0.000 1.005 296 T CB 1.725 70.523 68.868 -0.117 0.000 1.136 296 T HN 0.346 nan 8.240 nan 0.000 0.498 297 T N 1.176 115.840 114.554 0.185 0.000 2.699 297 T HA -0.131 4.088 4.350 -0.219 0.000 0.268 297 T C 1.342 176.048 174.700 0.010 0.000 1.036 297 T CA 1.970 64.189 62.100 0.198 0.000 1.147 297 T CB -0.590 68.379 68.868 0.169 0.000 0.862 297 T HN 0.699 nan 8.240 nan 0.000 0.446 298 D N 0.606 120.984 120.400 -0.036 0.000 2.117 298 D HA -0.035 4.473 4.640 -0.219 0.000 0.197 298 D C 1.982 178.172 176.300 -0.182 0.000 0.987 298 D CA 0.500 54.453 54.000 -0.078 0.000 0.829 298 D CB -0.491 40.279 40.800 -0.049 0.000 0.961 298 D HN 0.181 nan 8.370 nan 0.000 0.460 299 L N 0.440 121.484 121.223 -0.298 0.000 2.017 299 L HA -0.146 4.063 4.340 -0.219 0.000 0.208 299 L C 2.214 178.552 176.870 -0.887 0.000 1.073 299 L CA 1.326 55.823 54.840 -0.573 0.000 0.745 299 L CB -0.479 41.178 42.059 -0.669 0.000 0.894 299 L HN -0.101 nan 8.230 nan 0.000 0.432 300 V N -0.242 119.280 119.914 -0.654 0.000 2.343 300 V HA -0.307 3.681 4.120 -0.219 0.000 0.247 300 V C 2.501 178.532 176.094 -0.105 0.000 1.051 300 V CA 2.096 64.192 62.300 -0.340 0.000 1.036 300 V CB -0.690 31.163 31.823 0.050 0.000 0.654 300 V HN 0.512 nan 8.190 nan 0.000 0.451 301 E N 0.328 120.463 120.200 -0.108 0.000 2.077 301 E HA -0.228 3.990 4.350 -0.219 0.000 0.193 301 E C 2.344 178.929 176.600 -0.024 0.000 0.989 301 E CA 1.920 58.289 56.400 -0.051 0.000 0.800 301 E CB -0.342 29.327 29.700 -0.051 0.000 0.746 301 E HN 0.846 nan 8.360 nan 0.000 0.452 302 T N -1.129 113.377 114.554 -0.081 0.000 2.746 302 T HA -0.187 4.031 4.350 -0.219 0.000 0.267 302 T C 1.585 176.358 174.700 0.122 0.000 1.039 302 T CA 0.875 62.964 62.100 -0.019 0.000 1.142 302 T CB -0.416 68.412 68.868 -0.068 0.000 0.866 302 T HN 0.204 nan 8.240 nan 0.000 0.444 303 W N 1.568 122.885 121.300 0.028 0.000 2.335 303 W HA 0.166 4.693 4.660 -0.221 0.000 0.311 303 W C 2.396 178.937 176.519 0.036 0.000 1.213 303 W CA -0.166 57.201 57.345 0.036 0.000 1.274 303 W CB -1.389 28.104 29.460 0.054 0.000 1.148 303 W HN 0.295 nan 8.180 nan 0.000 0.498 304 L N 0.310 121.691 121.223 0.264 0.000 2.046 304 L HA -0.197 4.012 4.340 -0.219 0.000 0.208 304 L C 2.583 179.514 176.870 0.101 0.000 1.077 304 L CA 1.958 56.889 54.840 0.153 0.000 0.747 304 L CB -0.760 41.346 42.059 0.078 0.000 0.896 304 L HN 0.034 nan 8.230 nan 0.000 0.432 305 R N -0.969 119.580 120.500 0.082 0.000 2.299 305 R HA 0.007 4.216 4.340 -0.219 0.000 0.197 305 R C 1.001 177.341 176.300 0.066 0.000 0.971 305 R CA 0.604 56.738 56.100 0.056 0.000 1.030 305 R CB -0.290 30.030 30.300 0.033 0.000 0.932 305 R HN 0.282 nan 8.270 nan 0.000 0.477 306 N N 0.349 119.107 118.700 0.098 0.000 2.280 306 N HA 0.089 4.697 4.740 -0.219 0.000 0.192 306 N C -0.096 175.468 175.510 0.091 0.000 1.109 306 N CA 0.200 53.306 53.050 0.094 0.000 0.855 306 N CB 0.252 38.809 38.487 0.117 0.000 0.974 306 N HN 0.161 nan 8.380 nan 0.000 0.482 307 M N 1.107 120.762 119.600 0.092 0.000 2.251 307 M HA 0.030 4.378 4.480 -0.219 0.000 0.343 307 M C 0.307 176.643 176.300 0.060 0.000 1.245 307 M CA 0.884 56.232 55.300 0.080 0.000 1.061 307 M CB 0.155 32.802 32.600 0.078 0.000 1.723 307 M HN -0.131 nan 8.290 nan 0.000 0.449 308 K N 1.785 122.219 120.400 0.057 0.000 2.378 308 K HA 0.464 4.653 4.320 -0.219 0.000 0.252 308 K C -0.642 175.980 176.600 0.038 0.000 0.931 308 K CA -0.624 55.688 56.287 0.043 0.000 0.794 308 K CB 1.932 34.458 32.500 0.043 0.000 1.181 308 K HN 0.501 nan 8.250 nan 0.000 0.425 309 T N 3.601 118.168 114.554 0.022 0.000 2.799 309 T HA 0.386 4.604 4.350 -0.219 0.000 0.286 309 T C -0.280 174.423 174.700 0.006 0.000 0.973 309 T CA -0.657 61.450 62.100 0.011 0.000 1.035 309 T CB 0.509 69.370 68.868 -0.012 0.000 0.932 309 T HN 0.639 nan 8.240 nan 0.000 0.469 310 R N 1.808 122.315 120.500 0.011 0.000 2.692 310 R HA 0.365 4.573 4.340 -0.219 0.000 0.269 310 R C -1.539 174.766 176.300 0.009 0.000 1.030 310 R CA -1.030 55.073 56.100 0.005 0.000 0.882 310 R CB 1.038 31.345 30.300 0.012 0.000 1.250 310 R HN 0.425 nan 8.270 nan 0.000 0.465 311 N N 1.865 120.561 118.700 -0.006 0.000 2.452 311 N HA 0.260 4.869 4.740 -0.219 0.000 0.266 311 N C -0.284 175.235 175.510 0.015 0.000 1.175 311 N CA 0.372 53.418 53.050 -0.007 0.000 0.945 311 N CB 0.690 39.163 38.487 -0.023 0.000 1.063 311 N HN 0.497 nan 8.380 nan 0.000 0.472 312 M N -1.064 118.563 119.600 0.045 0.000 2.880 312 M HA 0.497 4.845 4.480 -0.219 0.000 0.269 312 M C -1.697 174.570 176.300 -0.054 0.000 1.248 312 M CA -0.963 54.341 55.300 0.006 0.000 0.821 312 M CB 1.914 34.512 32.600 -0.004 0.000 1.650 312 M HN 0.122 nan 8.290 nan 0.000 0.479 313 E N 0.944 121.069 120.200 -0.126 0.000 2.179 313 E HA 0.644 4.862 4.350 -0.219 0.000 0.275 313 E C -1.431 174.943 176.600 -0.378 0.000 0.945 313 E CA -1.016 55.213 56.400 -0.285 0.000 0.792 313 E CB 2.965 32.607 29.700 -0.098 0.000 1.125 313 E HN 0.439 nan 8.360 nan 0.000 0.397 314 V N 4.028 123.557 119.914 -0.641 0.000 2.444 314 V HA 0.341 4.329 4.120 -0.219 0.000 0.294 314 V C -1.004 174.814 176.094 -0.460 0.000 1.022 314 V CA -0.704 61.271 62.300 -0.543 0.000 0.850 314 V CB 0.670 31.985 31.823 -0.846 0.000 0.992 314 V HN 0.550 nan 8.190 nan 0.000 0.426 315 F N 5.247 125.149 119.950 -0.080 0.000 2.411 315 F HA 0.641 5.037 4.527 -0.219 0.000 0.352 315 F C -0.357 175.469 175.800 0.044 0.000 1.123 315 F CA -0.472 57.541 58.000 0.021 0.000 1.044 315 F CB 1.359 40.389 39.000 0.049 0.000 1.135 315 F HN 0.404 nan 8.300 nan 0.000 0.461 316 F N 6.034 125.921 119.950 -0.105 0.000 2.573 316 F HA 0.502 4.892 4.527 -0.229 0.000 0.316 316 F C -2.630 173.053 175.800 -0.195 0.000 1.148 316 F CA -2.532 55.330 58.000 -0.230 0.000 0.940 316 F CB 2.252 41.011 39.000 -0.402 0.000 1.214 316 F HN 0.192 nan 8.300 nan 0.000 0.448 317 P HA 0.149 nan 4.420 nan 0.000 0.279 317 P C -1.399 175.716 177.300 -0.309 0.000 1.239 317 P CA -0.341 62.583 63.100 -0.292 0.000 0.789 317 P CB 1.163 32.761 31.700 -0.171 0.000 0.933 318 K N 2.679 122.968 120.400 -0.184 0.000 2.436 318 K HA 0.347 4.535 4.320 -0.219 0.000 0.275 318 K C 0.191 176.775 176.600 -0.026 0.000 0.999 318 K CA 0.509 56.703 56.287 -0.154 0.000 0.980 318 K CB -0.077 32.358 32.500 -0.108 0.000 0.919 318 K HN 0.521 nan 8.250 nan 0.000 0.484 319 F N -1.129 118.733 119.950 -0.147 0.000 2.741 319 F HA 0.534 4.945 4.527 -0.194 0.000 0.311 319 F C -1.504 174.245 175.800 -0.086 0.000 1.149 319 F CA -1.308 56.616 58.000 -0.127 0.000 0.930 319 F CB 1.461 40.376 39.000 -0.141 0.000 1.312 319 F HN 0.258 nan 8.300 nan 0.000 0.450 320 K N 2.481 122.983 120.400 0.170 0.000 2.482 320 K HA 0.721 4.909 4.320 -0.219 0.000 0.251 320 K C -2.238 174.480 176.600 0.197 0.000 0.936 320 K CA -0.637 55.706 56.287 0.093 0.000 0.791 320 K CB 2.063 34.564 32.500 0.002 0.000 1.213 320 K HN 0.874 nan 8.250 nan 0.000 0.428 321 L N 2.479 123.834 121.223 0.221 0.000 2.346 321 L HA 0.490 4.698 4.340 -0.219 0.000 0.274 321 L C -0.910 176.036 176.870 0.128 0.000 1.007 321 L CA -0.919 54.031 54.840 0.183 0.000 0.818 321 L CB 1.903 44.120 42.059 0.264 0.000 1.284 321 L HN 0.631 nan 8.230 nan 0.000 0.424 322 D N 2.388 122.835 120.400 0.079 0.000 2.386 322 D HA 0.272 4.780 4.640 -0.219 0.000 0.247 322 D C -1.253 175.045 176.300 -0.004 0.000 1.336 322 D CA -0.280 53.751 54.000 0.052 0.000 0.976 322 D CB 1.252 42.067 40.800 0.025 0.000 1.257 322 D HN 0.301 nan 8.370 nan 0.000 0.570 323 Q N 2.086 121.882 119.800 -0.007 0.000 2.356 323 Q HA 0.394 4.602 4.340 -0.219 0.000 0.270 323 Q C -0.721 175.114 176.000 -0.275 0.000 1.058 323 Q CA -0.755 54.935 55.803 -0.187 0.000 0.802 323 Q CB 3.060 31.725 28.738 -0.122 0.000 1.303 323 Q HN 0.318 nan 8.270 nan 0.000 0.444 324 K N 2.374 122.483 120.400 -0.485 0.000 2.324 324 K HA 0.529 4.717 4.320 -0.219 0.000 0.253 324 K C -1.574 174.637 176.600 -0.649 0.000 0.932 324 K CA -0.495 55.568 56.287 -0.374 0.000 0.799 324 K CB 1.165 33.546 32.500 -0.197 0.000 1.154 324 K HN 0.532 nan 8.250 nan 0.000 0.425 325 Y N 0.929 121.236 120.300 0.011 0.000 2.477 325 Y HA 0.251 4.669 4.550 -0.221 0.000 0.347 325 Y C 0.120 176.029 175.900 0.014 0.000 0.981 325 Y CA -0.998 57.104 58.100 0.003 0.000 1.033 325 Y CB 1.610 40.053 38.460 -0.029 0.000 1.245 325 Y HN 0.362 nan 8.280 nan 0.000 0.455 326 E N 3.768 124.068 120.200 0.167 0.000 2.003 326 E HA 0.120 4.339 4.350 -0.219 0.000 0.279 326 E C 0.271 176.890 176.600 0.032 0.000 1.132 326 E CA 0.035 56.505 56.400 0.116 0.000 0.888 326 E CB 0.780 30.535 29.700 0.090 0.000 1.056 326 E HN 0.714 nan 8.360 nan 0.000 0.399 327 M N 1.634 121.265 119.600 0.051 0.000 2.514 327 M HA -0.074 4.274 4.480 -0.219 0.000 0.258 327 M C 1.891 178.103 176.300 -0.146 0.000 1.119 327 M CA 0.722 56.004 55.300 -0.031 0.000 1.111 327 M CB -0.646 31.980 32.600 0.043 0.000 1.390 327 M HN 0.530 nan 8.290 nan 0.000 0.475 328 H N -0.374 118.527 119.070 -0.282 0.000 2.387 328 H HA -0.060 4.364 4.556 -0.220 0.000 0.299 328 H C 1.279 176.242 175.328 -0.610 0.000 1.090 328 H CA 1.176 56.764 56.048 -0.766 0.000 1.332 328 H CB -0.334 28.783 29.762 -1.074 0.000 1.386 328 H HN 0.252 nan 8.280 nan 0.000 0.516 329 E N 0.984 120.641 120.200 -0.905 0.000 2.152 329 E HA -0.002 4.216 4.350 -0.219 0.000 0.192 329 E C 2.723 179.163 176.600 -0.268 0.000 0.983 329 E CA 0.312 56.398 56.400 -0.523 0.000 0.818 329 E CB 0.069 29.475 29.700 -0.490 0.000 0.758 329 E HN 0.529 nan 8.360 nan 0.000 0.467 330 L N 0.114 121.192 121.223 -0.242 0.000 2.072 330 L HA -0.122 4.087 4.340 -0.219 0.000 0.205 330 L C 2.547 179.375 176.870 -0.070 0.000 1.079 330 L CA 0.701 55.449 54.840 -0.153 0.000 0.752 330 L CB -0.453 41.496 42.059 -0.184 0.000 0.906 330 L HN 0.102 nan 8.230 nan 0.000 0.436 331 L N -0.515 120.688 121.223 -0.033 0.000 2.083 331 L HA -0.198 4.010 4.340 -0.219 0.000 0.209 331 L C 2.802 179.770 176.870 0.163 0.000 1.083 331 L CA 1.153 56.068 54.840 0.125 0.000 0.752 331 L CB -0.475 41.740 42.059 0.261 0.000 0.899 331 L HN 0.183 nan 8.230 nan 0.000 0.433 332 R N -0.142 120.421 120.500 0.105 0.000 2.103 332 R HA -0.218 3.990 4.340 -0.219 0.000 0.242 332 R C 2.274 178.619 176.300 0.074 0.000 1.142 332 R CA 1.610 57.788 56.100 0.131 0.000 0.960 332 R CB -0.226 30.112 30.300 0.064 0.000 0.858 332 R HN 0.474 nan 8.270 nan 0.000 0.439 333 Q N -0.556 119.259 119.800 0.024 0.000 2.369 333 Q HA -0.017 4.192 4.340 -0.219 0.000 0.206 333 Q C 1.224 177.244 176.000 0.034 0.000 0.963 333 Q CA 0.831 56.642 55.803 0.013 0.000 0.894 333 Q CB 0.252 28.977 28.738 -0.022 0.000 0.965 333 Q HN 0.364 nan 8.270 nan 0.000 0.475 334 M N -0.970 118.670 119.600 0.065 0.000 2.493 334 M HA 0.226 4.575 4.480 -0.219 0.000 0.244 334 M C 0.584 176.941 176.300 0.094 0.000 1.182 334 M CA 0.329 55.686 55.300 0.095 0.000 0.981 334 M CB 0.816 33.509 32.600 0.155 0.000 1.551 334 M HN 0.326 nan 8.290 nan 0.000 0.476 335 G N 1.482 110.330 108.800 0.080 0.000 2.176 335 G HA2 -0.228 3.601 3.960 -0.219 0.000 0.253 335 G HA3 -0.228 3.601 3.960 -0.219 0.000 0.253 335 G C 0.085 175.030 174.900 0.075 0.000 0.979 335 G CA -0.447 44.692 45.100 0.064 0.000 0.641 335 G HN 0.504 nan 8.290 nan 0.000 0.530 336 I N 1.008 121.652 120.570 0.123 0.000 2.256 336 I HA 0.376 4.414 4.170 -0.219 0.000 0.294 336 I C 1.417 177.653 176.117 0.199 0.000 1.127 336 I CA -0.298 61.076 61.300 0.123 0.000 1.247 336 I CB 0.567 38.670 38.000 0.172 0.000 1.460 336 I HN 0.137 nan 8.210 nan 0.000 0.511 337 R N 2.574 123.137 120.500 0.105 0.000 2.215 337 R HA 0.153 4.362 4.340 -0.219 0.000 0.190 337 R C 2.052 178.408 176.300 0.093 0.000 0.968 337 R CA -0.254 55.944 56.100 0.163 0.000 1.122 337 R CB 0.003 30.374 30.300 0.117 0.000 1.151 337 R HN 0.230 nan 8.270 nan 0.000 0.582 338 R N 1.730 122.240 120.500 0.017 0.000 2.105 338 R HA -0.017 4.191 4.340 -0.219 0.000 0.239 338 R C 1.892 178.160 176.300 -0.053 0.000 1.135 338 R CA 1.286 57.399 56.100 0.021 0.000 0.967 338 R CB -0.543 29.759 30.300 0.003 0.000 0.861 338 R HN 0.234 nan 8.270 nan 0.000 0.442 339 I N -0.448 119.982 120.570 -0.232 0.000 2.614 339 I HA -0.151 3.887 4.170 -0.219 0.000 0.258 339 I C 0.202 176.078 176.117 -0.401 0.000 1.189 339 I CA 0.885 61.953 61.300 -0.386 0.000 1.462 339 I CB 0.146 37.793 38.000 -0.588 0.000 1.092 339 I HN 0.072 nan 8.210 nan 0.000 0.442 340 F N 0.557 120.516 119.950 0.014 0.000 2.713 340 F HA 0.249 4.644 4.527 -0.220 0.000 0.294 340 F C 0.977 176.783 175.800 0.010 0.000 1.152 340 F CA -0.462 57.544 58.000 0.009 0.000 1.385 340 F CB -0.696 38.345 39.000 0.069 0.000 0.981 340 F HN -0.004 nan 8.300 nan 0.000 0.514 341 S N -1.410 114.355 115.700 0.109 0.000 2.634 341 S HA 0.545 4.883 4.470 -0.219 0.000 0.296 341 S C -2.286 172.283 174.600 -0.052 0.000 1.104 341 S CA -1.573 56.668 58.200 0.069 0.000 0.920 341 S CB 2.257 65.562 63.200 0.175 0.000 1.111 341 S HN -0.197 nan 8.310 nan 0.000 0.493 342 P HA 0.073 nan 4.420 nan 0.000 0.228 342 P C 0.343 177.422 177.300 -0.369 0.000 1.151 342 P CA 0.855 63.746 63.100 -0.347 0.000 0.770 342 P CB -0.237 31.139 31.700 -0.540 0.000 0.786 343 F N -0.508 119.441 119.950 -0.002 0.000 2.765 343 F HA 0.307 4.702 4.527 -0.220 0.000 0.302 343 F C 1.503 177.288 175.800 -0.026 0.000 1.111 343 F CA -0.816 57.179 58.000 -0.009 0.000 1.359 343 F CB -1.128 37.869 39.000 -0.005 0.000 1.097 343 F HN -0.190 nan 8.300 nan 0.000 0.577 344 A N 0.394 123.258 122.820 0.074 0.000 2.531 344 A HA 0.054 4.242 4.320 -0.219 0.000 0.236 344 A C 0.182 177.763 177.584 -0.005 0.000 1.062 344 A CA 0.114 52.151 52.037 0.001 0.000 0.760 344 A CB -0.080 18.878 19.000 -0.072 0.000 0.995 344 A HN 0.159 nan 8.150 nan 0.000 0.501 345 D N 2.487 122.874 120.400 -0.022 0.000 2.477 345 D HA 0.409 4.917 4.640 -0.219 0.000 0.239 345 D C -0.390 175.877 176.300 -0.056 0.000 1.102 345 D CA -0.060 53.926 54.000 -0.024 0.000 0.901 345 D CB 0.404 41.201 40.800 -0.006 0.000 1.026 345 D HN 0.421 nan 8.370 nan 0.000 0.515 346 L N 2.726 123.899 121.223 -0.084 0.000 3.141 346 L HA 0.078 4.286 4.340 -0.219 0.000 0.267 346 L C 1.968 178.775 176.870 -0.105 0.000 1.281 346 L CA -0.134 54.633 54.840 -0.121 0.000 1.037 346 L CB 0.362 42.301 42.059 -0.200 0.000 1.407 346 L HN 0.231 nan 8.230 nan 0.000 0.566 347 S N -1.380 114.291 115.700 -0.048 0.000 2.423 347 S HA -0.196 4.143 4.470 -0.219 0.000 0.231 347 S C 1.722 176.314 174.600 -0.013 0.000 1.014 347 S CA 1.123 59.312 58.200 -0.017 0.000 0.965 347 S CB 0.068 63.272 63.200 0.007 0.000 0.785 347 S HN 0.425 nan 8.310 nan 0.000 0.495 348 E N 1.422 121.613 120.200 -0.014 0.000 2.072 348 E HA -0.044 4.175 4.350 -0.219 0.000 0.191 348 E C 1.841 178.438 176.600 -0.005 0.000 0.985 348 E CA 0.866 57.273 56.400 0.011 0.000 0.801 348 E CB -0.623 29.098 29.700 0.035 0.000 0.750 348 E HN 0.469 nan 8.360 nan 0.000 0.452 349 L N 0.020 121.181 121.223 -0.104 0.000 2.079 349 L HA -0.016 4.192 4.340 -0.219 0.000 0.210 349 L C 0.314 177.064 176.870 -0.200 0.000 1.081 349 L CA 1.738 56.386 54.840 -0.320 0.000 0.752 349 L CB -0.297 41.381 42.059 -0.634 0.000 0.896 349 L HN 0.174 nan 8.230 nan 0.000 0.433 350 S N -3.374 112.266 115.700 -0.100 0.000 2.543 350 S HA 0.663 5.002 4.470 -0.219 0.000 0.273 350 S C 0.328 174.966 174.600 0.063 0.000 1.152 350 S CA -0.398 57.811 58.200 0.015 0.000 0.910 350 S CB 0.931 64.182 63.200 0.084 0.000 1.105 350 S HN 0.303 nan 8.310 nan 0.000 0.465 351 A N 2.548 125.411 122.820 0.073 0.000 1.929 351 A HA 0.256 4.445 4.320 -0.219 0.000 0.216 351 A C 1.240 178.879 177.584 0.092 0.000 1.176 351 A CA 1.238 53.315 52.037 0.067 0.000 0.628 351 A CB -1.268 17.760 19.000 0.047 0.000 0.816 351 A HN 0.989 nan 8.150 nan 0.000 0.444 352 T N 0.597 115.220 114.554 0.114 0.000 2.939 352 T HA 0.410 4.629 4.350 -0.219 0.000 0.319 352 T C 0.560 175.347 174.700 0.146 0.000 1.082 352 T CA 0.311 62.460 62.100 0.083 0.000 1.133 352 T CB 0.989 69.869 68.868 0.020 0.000 1.019 352 T HN 0.501 nan 8.240 nan 0.000 0.548 353 G N -0.770 108.054 108.800 0.041 0.000 2.667 353 G HA2 0.613 4.441 3.960 -0.219 0.000 0.310 353 G HA3 0.613 4.441 3.960 -0.219 0.000 0.310 353 G C 0.005 174.938 174.900 0.055 0.000 1.259 353 G CA -0.351 44.803 45.100 0.089 0.000 1.019 353 G HN 1.177 nan 8.290 nan 0.000 0.496 354 R N -2.834 117.726 120.500 0.101 0.000 2.855 354 R HA 0.280 4.488 4.340 -0.219 0.000 0.288 354 R C -0.016 176.364 176.300 0.133 0.000 0.942 354 R CA 1.772 57.911 56.100 0.066 0.000 0.705 354 R CB -2.604 27.696 30.300 0.000 0.000 1.791 354 R HN 2.728 nan 8.270 nan 0.000 0.478 355 N N 1.229 120.088 118.700 0.265 0.000 2.747 355 N HA 0.572 5.180 4.740 -0.219 0.000 0.262 355 N C -0.243 175.344 175.510 0.128 0.000 1.261 355 N CA -0.053 53.101 53.050 0.173 0.000 0.809 355 N CB 1.444 39.954 38.487 0.038 0.000 1.450 355 N HN 1.153 nan 8.380 nan 0.000 0.560 356 L N 2.177 123.455 121.223 0.091 0.000 2.698 356 L HA 0.141 4.349 4.340 -0.219 0.000 0.272 356 L C 0.616 177.362 176.870 -0.208 0.000 1.154 356 L CA 0.449 55.118 54.840 -0.285 0.000 0.964 356 L CB 0.214 41.989 42.059 -0.473 0.000 1.272 356 L HN 0.873 nan 8.230 nan 0.000 0.483 357 Q N 3.215 122.897 119.800 -0.195 0.000 2.605 357 Q HA 0.514 4.723 4.340 -0.219 0.000 0.296 357 Q C -1.509 174.412 176.000 -0.131 0.000 1.056 357 Q CA -1.057 54.661 55.803 -0.143 0.000 0.778 357 Q CB 2.151 30.842 28.738 -0.079 0.000 1.497 357 Q HN 0.259 nan 8.270 nan 0.000 0.443 358 V N 2.127 121.997 119.914 -0.074 0.000 2.432 358 V HA 0.130 4.119 4.120 -0.219 0.000 0.275 358 V C 0.429 176.570 176.094 0.079 0.000 1.043 358 V CA 0.085 62.396 62.300 0.017 0.000 0.925 358 V CB 1.213 33.087 31.823 0.085 0.000 0.985 358 V HN 0.955 nan 8.190 nan 0.000 0.466 359 S N 4.332 120.006 115.700 -0.043 0.000 2.412 359 S HA 0.243 4.581 4.470 -0.219 0.000 0.223 359 S C 0.679 175.063 174.600 -0.360 0.000 1.048 359 S CA 0.385 58.485 58.200 -0.167 0.000 0.954 359 S CB 0.159 63.235 63.200 -0.208 0.000 0.840 359 S HN 0.719 nan 8.310 nan 0.000 0.503 360 R N 0.079 120.447 120.500 -0.219 0.000 2.725 360 R HA 0.679 4.887 4.340 -0.219 0.000 0.277 360 R C -1.897 174.437 176.300 0.056 0.000 0.987 360 R CA -0.456 55.518 56.100 -0.210 0.000 0.901 360 R CB 2.378 32.649 30.300 -0.048 0.000 1.207 360 R HN -0.035 nan 8.270 nan 0.000 0.463 361 V N 3.848 123.841 119.914 0.132 0.000 2.443 361 V HA 0.402 4.391 4.120 -0.219 0.000 0.293 361 V C -1.057 175.149 176.094 0.187 0.000 1.021 361 V CA -0.750 61.665 62.300 0.191 0.000 0.848 361 V CB 1.550 33.505 31.823 0.219 0.000 0.998 361 V HN 0.452 nan 8.190 nan 0.000 0.424 362 L N 4.376 125.717 121.223 0.195 0.000 2.317 362 L HA 0.642 4.850 4.340 -0.219 0.000 0.281 362 L C -0.142 176.823 176.870 0.158 0.000 1.024 362 L CA 0.057 54.992 54.840 0.158 0.000 0.810 362 L CB 1.660 43.782 42.059 0.105 0.000 1.240 362 L HN 0.661 nan 8.230 nan 0.000 0.427 363 Q N 2.777 122.675 119.800 0.163 0.000 2.337 363 Q HA 0.602 4.810 4.340 -0.219 0.000 0.270 363 Q C -1.146 174.957 176.000 0.171 0.000 1.043 363 Q CA -0.853 55.063 55.803 0.188 0.000 0.794 363 Q CB 2.003 30.880 28.738 0.232 0.000 1.281 363 Q HN 0.551 nan 8.270 nan 0.000 0.446 364 R N 1.855 122.456 120.500 0.168 0.000 2.534 364 R HA 0.567 4.776 4.340 -0.219 0.000 0.301 364 R C -1.514 174.915 176.300 0.216 0.000 0.961 364 R CA -0.150 56.031 56.100 0.134 0.000 0.871 364 R CB 1.860 32.205 30.300 0.075 0.000 1.170 364 R HN 0.565 nan 8.270 nan 0.000 0.446 365 T N 3.362 118.051 114.554 0.224 0.000 2.879 365 T HA 0.382 4.601 4.350 -0.219 0.000 0.290 365 T C -1.165 173.695 174.700 0.266 0.000 0.993 365 T CA -0.573 61.719 62.100 0.320 0.000 0.975 365 T CB 1.693 70.810 68.868 0.416 0.000 0.981 365 T HN 0.248 nan 8.240 nan 0.000 0.439 366 V N 4.266 124.342 119.914 0.270 0.000 2.407 366 V HA 0.614 4.602 4.120 -0.219 0.000 0.291 366 V C -0.627 175.546 176.094 0.133 0.000 1.018 366 V CA -0.806 61.598 62.300 0.173 0.000 0.842 366 V CB 1.418 33.316 31.823 0.125 0.000 0.996 366 V HN 0.839 nan 8.190 nan 0.000 0.426 367 I N 3.854 124.474 120.570 0.082 0.000 2.465 367 I HA 0.661 4.700 4.170 -0.219 0.000 0.291 367 I C -0.509 175.557 176.117 -0.086 0.000 1.014 367 I CA -0.005 61.273 61.300 -0.038 0.000 1.093 367 I CB 1.916 39.919 38.000 0.005 0.000 1.267 367 I HN 0.811 nan 8.210 nan 0.000 0.431 368 E N 5.848 125.908 120.200 -0.233 0.000 2.248 368 E HA 0.700 4.919 4.350 -0.219 0.000 0.267 368 E C -1.956 174.381 176.600 -0.440 0.000 0.877 368 E CA -0.762 55.452 56.400 -0.311 0.000 0.759 368 E CB 2.058 31.625 29.700 -0.223 0.000 1.182 368 E HN 0.460 nan 8.360 nan 0.000 0.418 369 V N 4.482 124.055 119.914 -0.569 0.000 2.531 369 V HA 0.388 4.377 4.120 -0.219 0.000 0.301 369 V C -0.697 175.271 176.094 -0.210 0.000 1.034 369 V CA -0.475 61.576 62.300 -0.415 0.000 0.865 369 V CB 1.569 32.973 31.823 -0.698 0.000 0.995 369 V HN 0.862 nan 8.190 nan 0.000 0.424 370 D N 2.596 123.003 120.400 0.010 0.000 2.867 370 D HA 0.341 4.850 4.640 -0.219 0.000 0.308 370 D C 0.451 176.949 176.300 0.331 0.000 1.202 370 D CA -0.602 53.443 54.000 0.076 0.000 1.035 370 D CB 1.025 41.828 40.800 0.005 0.000 1.427 370 D HN 0.202 nan 8.370 nan 0.000 0.570 371 E N -0.832 119.530 120.200 0.270 0.000 2.285 371 E HA 0.089 4.307 4.350 -0.219 0.000 0.194 371 E C 0.189 177.092 176.600 0.503 0.000 0.997 371 E CA 0.390 57.055 56.400 0.441 0.000 0.845 371 E CB -0.067 29.805 29.700 0.287 0.000 0.782 371 E HN 0.170 nan 8.360 nan 0.000 0.491 372 R N 0.623 121.310 120.500 0.311 0.000 2.522 372 R HA 0.357 4.566 4.340 -0.219 0.000 0.284 372 R C 0.363 176.809 176.300 0.243 0.000 1.032 372 R CA 0.607 56.827 56.100 0.200 0.000 1.049 372 R CB 0.618 30.959 30.300 0.068 0.000 0.956 372 R HN 0.124 nan 8.270 nan 0.000 0.422 373 G N 0.400 109.317 108.800 0.195 0.000 2.663 373 G HA2 0.212 4.040 3.960 -0.219 0.000 0.299 373 G HA3 0.212 4.040 3.960 -0.219 0.000 0.299 373 G C -1.059 173.901 174.900 0.100 0.000 1.372 373 G CA -0.539 44.667 45.100 0.176 0.000 0.781 373 G HN 0.428 nan 8.290 nan 0.000 0.491 374 T N -0.604 113.999 114.554 0.082 0.000 2.860 374 T HA 0.240 4.458 4.350 -0.219 0.000 0.299 374 T C 0.391 175.112 174.700 0.035 0.000 1.045 374 T CA -0.012 62.118 62.100 0.049 0.000 1.071 374 T CB 0.546 69.438 68.868 0.041 0.000 0.985 374 T HN 0.345 nan 8.240 nan 0.000 0.537 375 E N 2.295 122.509 120.200 0.024 0.000 2.053 375 E HA 0.277 4.495 4.350 -0.219 0.000 0.297 375 E C 0.055 176.654 176.600 -0.001 0.000 1.173 375 E CA -0.472 55.937 56.400 0.016 0.000 1.219 375 E CB -0.219 29.491 29.700 0.016 0.000 1.103 375 E HN 0.621 nan 8.360 nan 0.000 0.476 376 A N 1.743 124.555 122.820 -0.014 0.000 2.371 376 A HA 0.254 4.443 4.320 -0.219 0.000 0.257 376 A C 0.357 177.917 177.584 -0.041 0.000 1.089 376 A CA -0.554 51.459 52.037 -0.039 0.000 0.794 376 A CB 0.767 19.724 19.000 -0.071 0.000 1.029 376 A HN 0.280 nan 8.150 nan 0.000 0.488 377 V N 1.713 121.600 119.914 -0.046 0.000 2.614 377 V HA 0.381 4.370 4.120 -0.219 0.000 0.291 377 V C 1.057 177.112 176.094 -0.064 0.000 1.049 377 V CA 0.071 62.346 62.300 -0.042 0.000 1.038 377 V CB 0.857 32.659 31.823 -0.036 0.000 0.980 377 V HN 1.071 nan 8.190 nan 0.000 0.481 378 A N 4.124 126.911 122.820 -0.054 0.000 2.409 378 A HA 0.603 4.791 4.320 -0.219 0.000 0.262 378 A C 0.789 178.327 177.584 -0.076 0.000 1.113 378 A CA 0.246 52.239 52.037 -0.073 0.000 0.790 378 A CB 0.098 19.069 19.000 -0.048 0.000 1.046 378 A HN 1.106 nan 8.150 nan 0.000 0.496 379 G N 1.035 109.771 108.800 -0.106 0.000 2.503 379 G HA2 0.475 4.303 3.960 -0.219 0.000 0.257 379 G HA3 0.475 4.303 3.960 -0.219 0.000 0.257 379 G C -0.278 174.581 174.900 -0.069 0.000 1.214 379 G CA -0.533 44.510 45.100 -0.095 0.000 0.839 379 G HN 0.631 nan 8.290 nan 0.000 0.559 380 I N 1.046 121.585 120.570 -0.051 0.000 2.396 380 I HA 0.142 4.180 4.170 -0.219 0.000 0.289 380 I C 0.676 176.774 176.117 -0.031 0.000 1.056 380 I CA 0.071 61.351 61.300 -0.034 0.000 1.365 380 I CB 0.978 38.963 38.000 -0.024 0.000 1.407 380 I HN 0.203 nan 8.210 nan 0.000 0.509 381 L N 5.156 126.365 121.223 -0.023 0.000 2.453 381 L HA 0.294 4.503 4.340 -0.219 0.000 0.261 381 L C 0.815 177.682 176.870 -0.005 0.000 1.179 381 L CA -0.482 54.350 54.840 -0.013 0.000 0.813 381 L CB 0.575 42.632 42.059 -0.003 0.000 1.110 381 L HN 0.741 nan 8.230 nan 0.000 0.466 382 S N 0.152 115.852 115.700 -0.000 0.000 2.585 382 S HA 0.169 4.507 4.470 -0.219 0.000 0.273 382 S C -0.129 174.477 174.600 0.010 0.000 1.339 382 S CA -0.914 57.288 58.200 0.004 0.000 1.028 382 S CB 0.687 63.891 63.200 0.006 0.000 0.906 382 S HN 0.518 nan 8.310 nan 0.000 0.528 383 E N 0.733 120.940 120.200 0.011 0.000 2.415 383 E HA 0.104 4.323 4.350 -0.219 0.000 0.262 383 E C -0.360 176.251 176.600 0.019 0.000 1.038 383 E CA 0.090 56.498 56.400 0.014 0.000 0.921 383 E CB 0.409 30.118 29.700 0.014 0.000 0.950 383 E HN 0.563 nan 8.360 nan 0.000 0.438 384 I N 3.103 123.684 120.570 0.018 0.000 2.379 384 I HA 0.007 4.046 4.170 -0.219 0.000 0.290 384 I C 0.926 177.054 176.117 0.018 0.000 1.063 384 I CA 0.024 61.335 61.300 0.018 0.000 1.351 384 I CB 0.336 38.344 38.000 0.014 0.000 1.410 384 I HN 0.514 nan 8.210 nan 0.000 0.505 385 T N 2.290 116.861 114.554 0.027 0.000 2.889 385 T HA 0.525 4.743 4.350 -0.219 0.000 0.278 385 T C 1.114 175.820 174.700 0.010 0.000 0.995 385 T CA -0.316 61.806 62.100 0.036 0.000 0.966 385 T CB 1.654 70.567 68.868 0.076 0.000 1.237 385 T HN 0.503 nan 8.240 nan 0.000 0.591 386 A N -0.712 122.102 122.820 -0.010 0.000 2.067 386 A HA 0.101 4.289 4.320 -0.219 0.000 0.219 386 A C 1.346 178.730 177.584 -0.333 0.000 1.158 386 A CA 0.879 52.805 52.037 -0.186 0.000 0.661 386 A CB -1.004 17.833 19.000 -0.271 0.000 0.801 386 A HN 0.849 nan 8.150 nan 0.000 0.452 387 Y N -0.521 119.777 120.300 -0.004 0.000 2.500 387 Y HA 0.275 4.693 4.550 -0.220 0.000 0.246 387 Y C 0.646 176.542 175.900 -0.006 0.000 1.146 387 Y CA 0.284 58.380 58.100 -0.005 0.000 1.230 387 Y CB 0.553 39.010 38.460 -0.005 0.000 1.214 387 Y HN 0.324 nan 8.280 nan 0.000 0.526 388 S N 0.444 116.209 115.700 0.109 0.000 2.567 388 S HA 0.736 5.074 4.470 -0.219 0.000 0.270 388 S C -0.936 173.687 174.600 0.038 0.000 1.152 388 S CA -1.018 57.222 58.200 0.066 0.000 0.835 388 S CB 1.864 65.104 63.200 0.068 0.000 1.115 388 S HN 0.211 nan 8.310 nan 0.000 0.459 389 M N -0.945 118.672 119.600 0.028 0.000 2.664 389 M HA 0.763 5.112 4.480 -0.219 0.000 0.279 389 M C -3.186 173.128 176.300 0.023 0.000 1.275 389 M CA -2.031 53.284 55.300 0.025 0.000 0.829 389 M CB 0.557 33.171 32.600 0.025 0.000 1.727 389 M HN 0.378 nan 8.290 nan 0.000 0.459 390 P HA 0.256 nan 4.420 nan 0.000 0.267 390 P C -2.541 174.767 177.300 0.015 0.000 1.201 390 P CA -0.175 62.936 63.100 0.019 0.000 0.775 390 P CB -0.634 31.080 31.700 0.022 0.000 0.854 391 P HA 0.109 nan 4.420 nan 0.000 0.269 391 P C -0.915 176.375 177.300 -0.018 0.000 1.215 391 P CA 0.326 63.417 63.100 -0.015 0.000 0.780 391 P CB 0.440 32.129 31.700 -0.019 0.000 0.898 392 V N 3.224 123.116 119.914 -0.035 0.000 2.733 392 V HA 0.382 4.370 4.120 -0.219 0.000 0.306 392 V C -0.202 175.837 176.094 -0.091 0.000 1.084 392 V CA -0.392 61.900 62.300 -0.014 0.000 0.905 392 V CB 2.087 33.962 31.823 0.086 0.000 1.010 392 V HN 0.371 nan 8.190 nan 0.000 0.424 393 I N 3.961 124.466 120.570 -0.109 0.000 2.382 393 I HA 0.473 4.512 4.170 -0.219 0.000 0.286 393 I C -0.207 175.893 176.117 -0.028 0.000 1.002 393 I CA -0.495 60.708 61.300 -0.161 0.000 1.135 393 I CB 1.658 39.520 38.000 -0.229 0.000 1.288 393 I HN 0.539 nan 8.210 nan 0.000 0.448 394 K N 6.419 126.809 120.400 -0.017 0.000 2.389 394 K HA 0.433 4.621 4.320 -0.219 0.000 0.261 394 K C -0.996 175.612 176.600 0.012 0.000 1.014 394 K CA -0.500 55.820 56.287 0.054 0.000 0.920 394 K CB 1.247 33.723 32.500 -0.040 0.000 1.149 394 K HN 0.389 nan 8.250 nan 0.000 0.444 395 V N 5.638 125.586 119.914 0.056 0.000 2.162 395 V HA 0.051 4.040 4.120 -0.219 0.000 0.255 395 V C -0.097 176.040 176.094 0.071 0.000 1.304 395 V CA -0.267 62.043 62.300 0.017 0.000 1.198 395 V CB -0.064 31.734 31.823 -0.042 0.000 1.333 395 V HN 0.823 nan 8.190 nan 0.000 0.493 396 D N 3.219 123.605 120.400 -0.025 0.000 2.593 396 D HA 0.164 4.673 4.640 -0.219 0.000 0.241 396 D C 0.442 176.302 176.300 -0.733 0.000 1.257 396 D CA -0.418 53.497 54.000 -0.142 0.000 0.828 396 D CB 0.454 41.228 40.800 -0.044 0.000 1.049 396 D HN 0.630 nan 8.370 nan 0.000 0.490 397 R N -2.249 117.815 120.500 -0.727 0.000 2.733 397 R HA 0.577 4.786 4.340 -0.219 0.000 0.272 397 R C -3.341 172.857 176.300 -0.170 0.000 1.029 397 R CA -1.770 53.851 56.100 -0.799 0.000 0.888 397 R CB -0.277 29.836 30.300 -0.313 0.000 1.251 397 R HN -0.312 nan 8.270 nan 0.000 0.464 398 P HA 0.066 nan 4.420 nan 0.000 0.266 398 P C -1.188 176.109 177.300 -0.005 0.000 1.195 398 P CA 0.239 63.277 63.100 -0.103 0.000 0.768 398 P CB 0.104 31.377 31.700 -0.711 0.000 0.838 399 F N -0.617 119.265 119.950 -0.113 0.000 2.662 399 F HA 0.624 5.016 4.527 -0.225 0.000 0.312 399 F C -0.664 175.121 175.800 -0.024 0.000 1.113 399 F CA -1.231 56.782 58.000 0.021 0.000 0.951 399 F CB 1.065 40.166 39.000 0.169 0.000 1.344 399 F HN 0.228 nan 8.300 nan 0.000 0.462 400 H N 0.683 119.948 119.070 0.325 0.000 2.525 400 H HA 0.705 5.129 4.556 -0.220 0.000 0.340 400 H C -1.064 174.568 175.328 0.506 0.000 1.168 400 H CA -0.335 55.853 56.048 0.233 0.000 1.247 400 H CB 1.786 31.660 29.762 0.187 0.000 1.568 400 H HN 0.657 nan 8.280 nan 0.000 0.536 401 F N -0.520 119.688 119.950 0.431 0.000 2.613 401 F HA 0.677 5.076 4.527 -0.213 0.000 0.310 401 F C -1.593 174.415 175.800 0.347 0.000 1.085 401 F CA -1.266 57.005 58.000 0.451 0.000 0.945 401 F CB 1.435 40.775 39.000 0.565 0.000 1.298 401 F HN 0.254 nan 8.300 nan 0.000 0.455 402 M N 4.233 124.113 119.600 0.467 0.000 2.263 402 M HA 0.519 4.868 4.480 -0.219 0.000 0.295 402 M C -1.423 175.067 176.300 0.316 0.000 1.028 402 M CA -0.452 54.982 55.300 0.223 0.000 0.921 402 M CB 2.651 35.339 32.600 0.147 0.000 1.601 402 M HN 0.579 nan 8.290 nan 0.000 0.440 403 I N 3.129 123.843 120.570 0.240 0.000 2.330 403 I HA 0.381 4.420 4.170 -0.219 0.000 0.289 403 I C -1.287 174.842 176.117 0.021 0.000 1.001 403 I CA -0.630 60.843 61.300 0.288 0.000 1.193 403 I CB 0.757 39.005 38.000 0.413 0.000 1.345 403 I HN 0.554 nan 8.210 nan 0.000 0.461 404 Y N 4.383 124.794 120.300 0.186 0.000 2.409 404 Y HA 0.295 4.713 4.550 -0.219 0.000 0.339 404 Y C 0.483 176.411 175.900 0.047 0.000 1.033 404 Y CA -0.666 57.486 58.100 0.088 0.000 1.094 404 Y CB 1.468 39.994 38.460 0.109 0.000 1.210 404 Y HN 0.447 nan 8.280 nan 0.000 0.456 405 E N 2.957 123.251 120.200 0.157 0.000 2.289 405 E HA 0.052 4.270 4.350 -0.219 0.000 0.278 405 E C 0.082 176.729 176.600 0.077 0.000 1.032 405 E CA 0.016 56.450 56.400 0.056 0.000 0.854 405 E CB 1.029 30.688 29.700 -0.068 0.000 1.046 405 E HN 0.787 nan 8.360 nan 0.000 0.409 406 E N 2.211 122.448 120.200 0.062 0.000 2.076 406 E HA -0.115 4.104 4.350 -0.219 0.000 0.190 406 E C 1.848 178.450 176.600 0.003 0.000 0.979 406 E CA 1.675 58.101 56.400 0.042 0.000 0.807 406 E CB -0.099 29.632 29.700 0.052 0.000 0.761 406 E HN 0.730 nan 8.360 nan 0.000 0.454 407 T N -0.189 114.361 114.554 -0.007 0.000 2.737 407 T HA -0.130 4.088 4.350 -0.219 0.000 0.265 407 T C 2.265 176.942 174.700 -0.038 0.000 1.038 407 T CA 1.936 64.022 62.100 -0.023 0.000 1.144 407 T CB -0.335 68.517 68.868 -0.027 0.000 0.866 407 T HN 0.152 nan 8.240 nan 0.000 0.434 408 S N 0.589 116.262 115.700 -0.045 0.000 2.439 408 S HA 0.412 4.750 4.470 -0.219 0.000 0.224 408 S C 2.065 176.641 174.600 -0.040 0.000 1.029 408 S CA 0.622 58.788 58.200 -0.057 0.000 0.946 408 S CB -0.695 62.455 63.200 -0.084 0.000 0.797 408 S HN 1.497 nan 8.310 nan 0.000 0.504 409 G N 0.984 109.777 108.800 -0.013 0.000 2.136 409 G HA2 -0.267 3.561 3.960 -0.219 0.000 0.242 409 G HA3 -0.267 3.561 3.960 -0.219 0.000 0.242 409 G C -0.114 174.898 174.900 0.187 0.000 0.989 409 G CA 0.296 45.400 45.100 0.007 0.000 0.682 409 G HN 0.625 nan 8.290 nan 0.000 0.522 410 M N 0.738 120.400 119.600 0.103 0.000 2.219 410 M HA 0.623 4.971 4.480 -0.219 0.000 0.353 410 M C 0.296 176.636 176.300 0.066 0.000 1.304 410 M CA -1.162 54.167 55.300 0.049 0.000 1.115 410 M CB 0.706 33.212 32.600 -0.157 0.000 1.664 410 M HN 0.253 nan 8.290 nan 0.000 0.459 411 L N 7.071 128.284 121.223 -0.016 0.000 2.363 411 L HA 0.222 4.430 4.340 -0.219 0.000 0.286 411 L C 0.003 176.719 176.870 -0.256 0.000 1.106 411 L CA 0.651 55.300 54.840 -0.318 0.000 0.859 411 L CB -0.129 41.675 42.059 -0.424 0.000 1.223 411 L HN 0.969 nan 8.230 nan 0.000 0.446 412 L N 4.647 125.696 121.223 -0.290 0.000 2.209 412 L HA 0.166 4.374 4.340 -0.219 0.000 0.207 412 L C -0.193 176.242 176.870 -0.724 0.000 1.094 412 L CA 0.604 55.188 54.840 -0.426 0.000 0.790 412 L CB -0.130 41.676 42.059 -0.421 0.000 0.932 412 L HN 0.389 nan 8.230 nan 0.000 0.447 413 F N -0.442 119.391 119.950 -0.194 0.000 2.581 413 F HA 0.523 4.922 4.527 -0.213 0.000 0.311 413 F C -0.682 174.929 175.800 -0.316 0.000 1.113 413 F CA -0.815 57.082 58.000 -0.171 0.000 0.935 413 F CB 2.081 41.131 39.000 0.084 0.000 1.232 413 F HN -0.370 nan 8.300 nan 0.000 0.445 414 L N 2.565 123.567 121.223 -0.368 0.000 2.376 414 L HA 0.973 5.181 4.340 -0.219 0.000 0.275 414 L C -0.568 176.000 176.870 -0.503 0.000 0.987 414 L CA -0.127 54.423 54.840 -0.483 0.000 0.828 414 L CB 1.505 43.178 42.059 -0.643 0.000 1.249 414 L HN 0.676 nan 8.230 nan 0.000 0.409 415 G N 3.764 112.106 108.800 -0.762 0.000 2.708 415 G HA2 0.690 4.518 3.960 -0.219 0.000 0.289 415 G HA3 0.690 4.518 3.960 -0.219 0.000 0.289 415 G C -1.950 172.606 174.900 -0.573 0.000 1.416 415 G CA -0.830 43.758 45.100 -0.854 0.000 0.829 415 G HN 0.612 nan 8.290 nan 0.000 0.480 416 R N 0.063 120.393 120.500 -0.284 0.000 2.515 416 R HA 0.507 4.715 4.340 -0.219 0.000 0.278 416 R C -1.984 174.114 176.300 -0.337 0.000 1.107 416 R CA -0.433 55.475 56.100 -0.320 0.000 0.945 416 R CB 2.171 32.321 30.300 -0.250 0.000 1.219 416 R HN 0.390 nan 8.270 nan 0.000 0.434 417 V N 5.818 125.319 119.914 -0.687 0.000 2.357 417 V HA 0.197 4.185 4.120 -0.219 0.000 0.284 417 V C 1.058 176.823 176.094 -0.549 0.000 1.018 417 V CA -0.419 61.431 62.300 -0.750 0.000 0.841 417 V CB 1.388 32.408 31.823 -1.339 0.000 0.991 417 V HN 0.721 nan 8.190 nan 0.000 0.437 418 V N 1.173 120.918 119.914 -0.281 0.000 3.621 418 V HA 0.464 4.452 4.120 -0.219 0.000 0.263 418 V C 0.516 176.615 176.094 0.009 0.000 1.272 418 V CA 0.572 62.806 62.300 -0.110 0.000 1.080 418 V CB 0.320 32.122 31.823 -0.036 0.000 0.816 418 V HN 0.720 nan 8.190 nan 0.000 0.451 419 N N 1.276 119.886 118.700 -0.149 0.000 2.599 419 N HA 0.399 5.007 4.740 -0.219 0.000 0.283 419 N C -2.632 172.691 175.510 -0.311 0.000 1.160 419 N CA -1.347 51.572 53.050 -0.218 0.000 0.869 419 N CB 2.222 40.660 38.487 -0.081 0.000 1.448 419 N HN 0.053 nan 8.380 nan 0.000 0.535 420 P HA 0.050 nan 4.420 nan 0.000 0.245 420 P C 0.753 177.953 177.300 -0.168 0.000 1.212 420 P CA 0.618 63.528 63.100 -0.318 0.000 0.774 420 P CB 0.040 31.498 31.700 -0.403 0.000 0.999 421 T N -2.671 111.779 114.554 -0.174 0.000 3.107 421 T HA 0.275 4.493 4.350 -0.219 0.000 0.249 421 T C 0.640 175.305 174.700 -0.058 0.000 1.096 421 T CA -0.147 61.895 62.100 -0.097 0.000 1.012 421 T CB -0.721 68.093 68.868 -0.089 0.000 0.977 421 T HN -0.016 nan 8.240 nan 0.000 0.527 422 L N -1.649 119.540 121.223 -0.058 0.000 2.341 422 L HA 0.766 4.974 4.340 -0.219 0.000 0.254 422 L C -0.399 176.461 176.870 -0.017 0.000 1.040 422 L CA -1.571 53.250 54.840 -0.031 0.000 0.837 422 L CB 0.962 43.004 42.059 -0.029 0.000 1.425 422 L HN -0.150 nan 8.230 nan 0.000 0.414 423 L N 0.000 121.220 121.223 -0.006 0.000 2.949 423 L HA 0.000 4.208 4.340 -0.219 0.000 0.249 423 L CA 0.000 54.847 54.840 0.012 0.000 0.813 423 L CB 0.000 42.062 42.059 0.006 0.000 0.961 423 L HN 0.000 nan 8.230 nan 0.000 0.502