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 3ikj_1_A DATA FIRST_RESID 60 DATA SEQUENCE RPGEPVVGTG ASLSVELGPR LLTSIYDGIQ RPLEVIREKT GDFIARGVTA DATA SEQUENCE PALPRDKKWH FIPKAKVGDK VVGGDIIGEV PETSIIVHKI MVPPGIEGEI DATA SEQUENCE VEIAEEGDYT IEEVIAKVKT PSGEIKELKM YQRWPVRVKR PYKEKLPPEV DATA SEQUENCE PLITGQRVID TFFPQAKGGT AAIPGPFGAG KTVTQHQLAK WSDAQVVIYI DATA SEQUENCE GCGERGNEMT DVLEEFPKLK DPKTGKPLME RTVLIANTSN MPVAAREASI DATA SEQUENCE YTGITIAEYF RDMGYDVALM ADSTSRWAEA LXXXXXXXXX XXXXXXXPAY DATA SEQUENCE LASKLAEFYE RAGRVVTLGS DYRVGSVSVI GAVSPPGGDF SEPVVQNTLR DATA SEQUENCE VVKVFWALDA DLARRRHFPA INWLTSYSLY VDAVKDWWHK NIDPEWKAMR DATA SEQUENCE DKAMALLQKE SELQEIVRIV GPDALPERER AILLVARMLR EDYLQQDAFD DATA SEQUENCE EVDTYCPPEK QVTMMRVLLN FYDKTMEAIN RGVPLEEIAK LPVREEIGRM DATA SEQUENCE KFERDVSKIR SLIDKTNEQF EELFKKYGA 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 60 R HA 0.000 nan 4.340 nan 0.000 0.208 60 R C 0.000 176.310 176.300 0.016 0.000 0.893 60 R CA 0.000 56.110 56.100 0.017 0.000 0.921 60 R CB 0.000 30.310 30.300 0.016 0.000 0.687 61 P HA -0.077 nan 4.420 nan 0.000 0.214 61 P C 0.690 177.996 177.300 0.010 0.000 1.163 61 P CA 1.691 64.799 63.100 0.013 0.000 0.883 61 P CB 0.143 31.852 31.700 0.014 0.000 0.788 62 G N -0.591 108.215 108.800 0.009 0.000 2.750 62 G HA2 -0.140 3.830 3.960 0.017 0.000 0.228 62 G HA3 -0.140 3.830 3.960 0.017 0.000 0.228 62 G C -0.705 174.196 174.900 0.001 0.000 1.367 62 G CA -0.454 44.648 45.100 0.004 0.000 0.871 62 G HN 0.317 nan 8.290 nan 0.000 0.560 63 E N -0.096 120.102 120.200 -0.004 0.000 2.331 63 E HA 0.439 4.800 4.350 0.017 0.000 0.275 63 E C -2.555 174.041 176.600 -0.006 0.000 0.895 63 E CA -1.527 54.870 56.400 -0.005 0.000 0.753 63 E CB 2.166 31.860 29.700 -0.009 0.000 1.216 63 E HN 0.275 nan 8.360 nan 0.000 0.434 64 P HA 0.127 nan 4.420 nan 0.000 0.256 64 P C -0.593 176.703 177.300 -0.007 0.000 1.688 64 P CA 0.002 63.100 63.100 -0.003 0.000 1.162 64 P CB -0.023 31.675 31.700 -0.002 0.000 1.870 65 V N 3.252 123.161 119.914 -0.009 0.000 2.612 65 V HA 0.232 4.363 4.120 0.017 0.000 0.301 65 V C 0.833 176.922 176.094 -0.009 0.000 1.046 65 V CA -0.845 61.447 62.300 -0.013 0.000 0.946 65 V CB 2.152 33.962 31.823 -0.021 0.000 1.003 65 V HN 0.112 nan 8.190 nan 0.000 0.459 66 V N 3.417 123.325 119.914 -0.011 0.000 3.319 66 V HA 0.744 4.874 4.120 0.017 0.000 0.303 66 V C 1.223 177.312 176.094 -0.009 0.000 1.094 66 V CA 1.299 63.594 62.300 -0.007 0.000 1.106 66 V CB 0.612 32.428 31.823 -0.011 0.000 1.099 66 V HN 1.315 nan 8.190 nan 0.000 0.476 67 G N 2.148 110.946 108.800 -0.002 0.000 2.680 67 G HA2 -0.138 3.833 3.960 0.017 0.000 0.222 67 G HA3 -0.138 3.833 3.960 0.017 0.000 0.222 67 G C 0.070 174.974 174.900 0.005 0.000 1.460 67 G CA -0.058 45.039 45.100 -0.006 0.000 1.275 67 G HN 1.167 nan 8.290 nan 0.000 0.506 68 T N 0.799 115.350 114.554 -0.006 0.000 3.410 68 T HA 0.724 5.084 4.350 0.017 0.000 0.328 68 T C 0.725 175.419 174.700 -0.010 0.000 1.567 68 T CA 1.063 63.161 62.100 -0.004 0.000 1.626 68 T CB 0.447 69.300 68.868 -0.026 0.000 0.939 68 T HN 2.582 nan 8.240 nan 0.000 0.656 69 G N 1.531 110.343 108.800 0.019 0.000 2.760 69 G HA2 0.130 4.101 3.960 0.017 0.000 0.246 69 G HA3 0.130 4.101 3.960 0.017 0.000 0.246 69 G C 0.928 175.830 174.900 0.002 0.000 1.359 69 G CA -0.397 44.713 45.100 0.017 0.000 0.861 69 G HN 0.991 nan 8.290 nan 0.000 0.541 70 A N -0.425 122.395 122.820 0.001 0.000 2.032 70 A HA 0.406 4.737 4.320 0.017 0.000 0.221 70 A C 1.982 179.550 177.584 -0.026 0.000 1.165 70 A CA 3.060 55.093 52.037 -0.006 0.000 0.645 70 A CB -0.760 18.239 19.000 -0.002 0.000 0.807 70 A HN 2.896 nan 8.150 nan 0.000 0.453 71 S N -2.413 113.263 115.700 -0.040 0.000 4.059 71 S HA -0.100 4.381 4.470 0.017 0.000 0.616 71 S C -0.496 174.066 174.600 -0.064 0.000 0.646 71 S CA 0.150 58.310 58.200 -0.067 0.000 1.296 71 S CB -2.379 60.774 63.200 -0.077 0.000 0.707 71 S HN 1.072 nan 8.310 nan 0.000 0.797 72 L N 3.433 124.621 121.223 -0.060 0.000 2.369 72 L HA 0.581 4.932 4.340 0.017 0.000 0.279 72 L C 0.741 177.585 176.870 -0.044 0.000 1.108 72 L CA 1.091 55.907 54.840 -0.041 0.000 0.852 72 L CB 0.764 42.801 42.059 -0.036 0.000 1.169 72 L HN 1.057 nan 8.230 nan 0.000 0.452 73 S N 4.714 120.398 115.700 -0.028 0.000 2.911 73 S HA 0.830 5.310 4.470 0.017 0.000 0.319 73 S C -0.880 173.721 174.600 0.003 0.000 1.154 73 S CA -0.660 57.528 58.200 -0.021 0.000 0.857 73 S CB 2.444 65.616 63.200 -0.048 0.000 1.279 73 S HN 0.355 nan 8.310 nan 0.000 0.593 74 V N 0.498 120.419 119.914 0.012 0.000 3.178 74 V HA 0.504 4.634 4.120 0.017 0.000 0.302 74 V C -1.454 174.626 176.094 -0.024 0.000 1.262 74 V CA -0.779 61.507 62.300 -0.023 0.000 1.030 74 V CB 2.199 34.007 31.823 -0.024 0.000 1.074 74 V HN 0.992 nan 8.190 nan 0.000 0.438 75 E N 2.834 122.990 120.200 -0.073 0.000 2.214 75 E HA 0.700 5.061 4.350 0.017 0.000 0.274 75 E C -1.489 175.016 176.600 -0.159 0.000 0.977 75 E CA -0.677 55.696 56.400 -0.045 0.000 0.827 75 E CB 2.419 32.066 29.700 -0.089 0.000 1.130 75 E HN 0.393 nan 8.360 nan 0.000 0.394 76 L N 2.002 123.118 121.223 -0.178 0.000 2.415 76 L HA 0.665 5.016 4.340 0.017 0.000 0.268 76 L C 0.057 176.762 176.870 -0.275 0.000 0.984 76 L CA -0.456 54.057 54.840 -0.545 0.000 0.853 76 L CB 1.620 42.894 42.059 -1.308 0.000 1.215 76 L HN 0.759 nan 8.230 nan 0.000 0.419 77 G N 2.977 111.713 108.800 -0.106 0.000 2.341 77 G HA2 0.386 4.356 3.960 0.017 0.000 0.299 77 G HA3 0.386 4.356 3.960 0.017 0.000 0.299 77 G C -3.341 171.269 174.900 -0.484 0.000 1.274 77 G CA -0.802 44.237 45.100 -0.102 0.000 0.853 77 G HN 0.156 nan 8.290 nan 0.000 0.493 78 P HA 0.225 nan 4.420 nan 0.000 0.266 78 P C 0.518 177.415 177.300 -0.672 0.000 1.195 78 P CA 0.416 62.773 63.100 -1.238 0.000 0.768 78 P CB 0.771 31.280 31.700 -1.985 0.000 0.838 79 R N 1.151 121.439 120.500 -0.354 0.000 3.584 79 R HA -0.142 4.208 4.340 0.017 0.000 0.488 79 R C 0.877 177.322 176.300 0.240 0.000 0.869 79 R CA 0.798 57.037 56.100 0.232 0.000 1.325 79 R CB -2.139 28.563 30.300 0.670 0.000 2.015 79 R HN 0.414 nan 8.270 nan 0.000 0.489 80 L N 0.789 122.141 121.223 0.216 0.000 2.046 80 L HA -0.005 4.346 4.340 0.017 0.000 0.208 80 L C 1.558 178.631 176.870 0.337 0.000 1.077 80 L CA 1.284 56.317 54.840 0.321 0.000 0.747 80 L CB -0.131 42.098 42.059 0.283 0.000 0.896 80 L HN 0.086 nan 8.230 nan 0.000 0.432 81 L N 0.249 121.638 121.223 0.276 0.000 2.516 81 L HA -0.115 4.235 4.340 0.017 0.000 0.288 81 L C 1.513 178.465 176.870 0.136 0.000 1.246 81 L CA 0.965 55.903 54.840 0.163 0.000 0.844 81 L CB 0.061 42.195 42.059 0.125 0.000 1.106 81 L HN 0.537 nan 8.230 nan 0.000 0.509 82 T N -1.715 112.879 114.554 0.067 0.000 6.387 82 T HA -0.219 4.141 4.350 0.017 0.000 0.290 82 T C 0.048 174.755 174.700 0.012 0.000 1.901 82 T CA 0.988 63.110 62.100 0.036 0.000 3.035 82 T CB -1.757 67.143 68.868 0.053 0.000 1.917 82 T HN 0.786 nan 8.240 nan 0.000 1.121 83 S N -0.202 115.516 115.700 0.030 0.000 2.607 83 S HA 0.812 5.292 4.470 0.017 0.000 0.303 83 S C -0.660 173.814 174.600 -0.210 0.000 1.086 83 S CA -0.985 57.157 58.200 -0.097 0.000 0.995 83 S CB 1.406 64.613 63.200 0.011 0.000 1.084 83 S HN 0.545 nan 8.310 nan 0.000 0.507 84 I N 3.147 123.435 120.570 -0.470 0.000 2.478 84 I HA 0.487 4.667 4.170 0.017 0.000 0.287 84 I C -1.317 174.509 176.117 -0.485 0.000 1.042 84 I CA -0.309 60.803 61.300 -0.313 0.000 1.067 84 I CB 1.553 39.450 38.000 -0.173 0.000 1.233 84 I HN 0.630 nan 8.210 nan 0.000 0.431 85 Y N 2.878 123.184 120.300 0.010 0.000 2.633 85 Y HA 0.620 5.180 4.550 0.017 0.000 0.339 85 Y C -0.269 175.639 175.900 0.013 0.000 1.045 85 Y CA -1.005 57.104 58.100 0.015 0.000 1.098 85 Y CB 1.411 39.885 38.460 0.023 0.000 1.296 85 Y HN 0.660 nan 8.280 nan 0.000 0.494 86 D N -1.561 118.962 120.400 0.205 0.000 2.654 86 D HA 0.424 5.075 4.640 0.017 0.000 0.255 86 D C 1.284 177.640 176.300 0.093 0.000 1.101 86 D CA -0.562 53.505 54.000 0.111 0.000 1.116 86 D CB 0.681 41.534 40.800 0.088 0.000 1.348 86 D HN 0.622 nan 8.370 nan 0.000 0.609 87 G N -0.859 107.980 108.800 0.066 0.000 2.545 87 G HA2 -0.176 3.794 3.960 0.017 0.000 0.222 87 G HA3 -0.176 3.794 3.960 0.017 0.000 0.222 87 G C 0.625 175.562 174.900 0.063 0.000 1.126 87 G CA 1.024 46.157 45.100 0.055 0.000 0.754 87 G HN 0.339 nan 8.290 nan 0.000 0.583 88 I N -1.601 119.010 120.570 0.068 0.000 4.088 88 I HA 0.303 4.484 4.170 0.017 0.000 0.239 88 I C 0.927 177.086 176.117 0.069 0.000 1.479 88 I CA -0.951 60.385 61.300 0.059 0.000 0.897 88 I CB 0.732 38.765 38.000 0.055 0.000 1.709 88 I HN 0.017 nan 8.210 nan 0.000 0.750 89 Q N 1.568 121.402 119.800 0.057 0.000 2.462 89 Q HA 0.318 4.668 4.340 0.017 0.000 0.395 89 Q C -1.228 174.913 176.000 0.234 0.000 0.911 89 Q CA -0.369 55.468 55.803 0.056 0.000 1.112 89 Q CB 0.341 28.974 28.738 -0.175 0.000 1.350 89 Q HN 0.484 nan 8.270 nan 0.000 0.407 90 R N -0.573 120.083 120.500 0.261 0.000 2.664 90 R HA 0.659 5.009 4.340 0.017 0.000 0.286 90 R C -2.806 173.580 176.300 0.144 0.000 0.967 90 R CA -2.200 54.019 56.100 0.199 0.000 0.933 90 R CB 0.731 31.092 30.300 0.101 0.000 1.146 90 R HN 0.017 nan 8.270 nan 0.000 0.468 91 P HA -0.051 nan 4.420 nan 0.000 0.271 91 P C -0.064 177.204 177.300 -0.053 0.000 1.244 91 P CA -0.564 62.480 63.100 -0.095 0.000 0.793 91 P CB 0.354 32.008 31.700 -0.078 0.000 0.984 92 L N -1.031 120.144 121.223 -0.080 0.000 2.742 92 L HA -0.119 4.231 4.340 0.017 0.000 0.297 92 L C 0.335 177.197 176.870 -0.013 0.000 1.238 92 L CA 0.934 55.749 54.840 -0.042 0.000 0.895 92 L CB -1.000 41.032 42.059 -0.044 0.000 1.166 92 L HN 0.687 nan 8.230 nan 0.000 0.494 93 E N -0.141 120.060 120.200 0.000 0.000 2.416 93 E HA -0.163 4.197 4.350 0.017 0.000 0.249 93 E C -0.375 176.233 176.600 0.013 0.000 1.124 93 E CA 0.865 57.270 56.400 0.009 0.000 0.732 93 E CB -1.672 28.032 29.700 0.006 0.000 1.286 93 E HN 0.693 nan 8.360 nan 0.000 0.394 94 V N -1.410 118.515 119.914 0.018 0.000 2.459 94 V HA 0.479 4.609 4.120 0.017 0.000 0.295 94 V C 1.110 177.221 176.094 0.028 0.000 1.029 94 V CA -1.179 61.135 62.300 0.023 0.000 0.874 94 V CB 2.058 33.898 31.823 0.028 0.000 0.985 94 V HN 0.258 nan 8.190 nan 0.000 0.438 95 I N 4.666 125.251 120.570 0.025 0.000 3.087 95 I HA 0.018 4.198 4.170 0.017 0.000 0.318 95 I C 0.016 176.151 176.117 0.030 0.000 1.209 95 I CA 0.822 62.138 61.300 0.025 0.000 1.460 95 I CB 0.320 38.333 38.000 0.022 0.000 1.306 95 I HN 0.859 nan 8.210 nan 0.000 0.560 96 R N 5.684 126.203 120.500 0.030 0.000 2.494 96 R HA 0.362 4.713 4.340 0.017 0.000 0.305 96 R C -0.521 175.798 176.300 0.031 0.000 0.959 96 R CA -0.873 55.248 56.100 0.034 0.000 0.864 96 R CB 1.265 31.588 30.300 0.038 0.000 1.159 96 R HN 0.555 nan 8.270 nan 0.000 0.446 97 E N 2.006 122.225 120.200 0.032 0.000 2.390 97 E HA 0.151 4.511 4.350 0.017 0.000 0.261 97 E C -0.259 176.359 176.600 0.029 0.000 1.076 97 E CA -0.387 56.031 56.400 0.029 0.000 0.905 97 E CB 0.799 30.515 29.700 0.028 0.000 0.984 97 E HN 0.211 nan 8.360 nan 0.000 0.427 98 K N 1.064 121.481 120.400 0.028 0.000 2.138 98 K HA 0.247 4.578 4.320 0.017 0.000 0.251 98 K C -0.088 176.521 176.600 0.014 0.000 1.015 98 K CA -0.200 56.102 56.287 0.025 0.000 0.917 98 K CB 0.843 33.363 32.500 0.034 0.000 1.021 98 K HN 0.718 nan 8.250 nan 0.000 0.485 99 T N -0.812 113.738 114.554 -0.007 0.000 2.769 99 T HA 0.698 5.058 4.350 0.017 0.000 0.258 99 T C -0.370 174.251 174.700 -0.133 0.000 1.008 99 T CA -0.116 61.954 62.100 -0.050 0.000 1.021 99 T CB 1.319 70.164 68.868 -0.038 0.000 1.788 99 T HN 0.772 nan 8.240 nan 0.000 0.577 100 G N 0.455 109.101 108.800 -0.257 0.000 2.312 100 G HA2 0.193 4.163 3.960 0.017 0.000 0.347 100 G HA3 0.193 4.163 3.960 0.017 0.000 0.347 100 G C -0.059 174.475 174.900 -0.610 0.000 1.564 100 G CA 0.309 45.037 45.100 -0.619 0.000 0.981 100 G HN 0.671 nan 8.290 nan 0.000 0.678 101 D N -0.288 119.690 120.400 -0.702 0.000 2.097 101 D HA -0.099 4.551 4.640 0.017 0.000 0.195 101 D C 2.053 178.176 176.300 -0.295 0.000 0.989 101 D CA 2.534 56.312 54.000 -0.370 0.000 0.827 101 D CB -0.388 40.282 40.800 -0.217 0.000 0.966 101 D HN 0.571 nan 8.370 nan 0.000 0.456 102 F N -0.067 119.871 119.950 -0.020 0.000 2.146 102 F HA 0.229 4.766 4.527 0.015 0.000 0.298 102 F C 0.633 176.420 175.800 -0.022 0.000 1.096 102 F CA -0.033 57.955 58.000 -0.021 0.000 1.275 102 F CB -0.538 38.450 39.000 -0.019 0.000 1.008 102 F HN -0.073 nan 8.300 nan 0.000 0.480 103 I N -1.308 119.363 120.570 0.168 0.000 3.105 103 I HA 0.624 4.804 4.170 0.017 0.000 0.309 103 I C -1.143 175.013 176.117 0.065 0.000 1.438 103 I CA -1.005 60.380 61.300 0.142 0.000 0.938 103 I CB 1.877 40.003 38.000 0.211 0.000 1.328 103 I HN 0.128 nan 8.210 nan 0.000 0.522 104 A N 2.012 124.861 122.820 0.047 0.000 2.515 104 A HA 0.897 5.227 4.320 0.017 0.000 0.298 104 A C -1.344 176.261 177.584 0.035 0.000 1.059 104 A CA -0.645 51.410 52.037 0.030 0.000 0.698 104 A CB 2.202 21.204 19.000 0.004 0.000 1.289 104 A HN 0.609 nan 8.150 nan 0.000 0.404 105 R N 1.492 122.014 120.500 0.036 0.000 2.437 105 R HA 0.609 4.959 4.340 0.017 0.000 0.310 105 R C -0.697 175.619 176.300 0.026 0.000 0.955 105 R CA -0.104 56.014 56.100 0.031 0.000 0.851 105 R CB 1.659 31.981 30.300 0.036 0.000 1.161 105 R HN 1.100 nan 8.270 nan 0.000 0.446 106 G N 3.085 111.898 108.800 0.022 0.000 2.737 106 G HA2 0.375 4.346 3.960 0.017 0.000 0.290 106 G HA3 0.375 4.346 3.960 0.017 0.000 0.290 106 G C -1.093 173.819 174.900 0.021 0.000 1.482 106 G CA -0.368 44.745 45.100 0.023 0.000 1.017 106 G HN 0.381 nan 8.290 nan 0.000 0.529 107 V N 2.662 122.589 119.914 0.022 0.000 2.432 107 V HA 0.632 4.763 4.120 0.017 0.000 0.271 107 V C 0.494 176.602 176.094 0.023 0.000 1.046 107 V CA 0.013 62.325 62.300 0.020 0.000 0.945 107 V CB 0.682 32.516 31.823 0.018 0.000 0.992 107 V HN 0.828 nan 8.190 nan 0.000 0.471 108 T N 2.596 117.164 114.554 0.023 0.000 2.626 108 T HA 0.892 5.252 4.350 0.017 0.000 0.279 108 T C -0.117 174.599 174.700 0.027 0.000 0.983 108 T CA -0.022 62.094 62.100 0.028 0.000 1.059 108 T CB 2.000 70.886 68.868 0.030 0.000 1.396 108 T HN 0.868 nan 8.240 nan 0.000 0.519 109 A N 0.754 123.594 122.820 0.033 0.000 2.539 109 A HA 0.965 5.295 4.320 0.017 0.000 0.272 109 A C -2.832 174.773 177.584 0.035 0.000 1.286 109 A CA -1.578 50.477 52.037 0.030 0.000 0.792 109 A CB 0.271 19.288 19.000 0.029 0.000 1.355 109 A HN 0.599 nan 8.150 nan 0.000 0.472 110 P HA 0.435 nan 4.420 nan 0.000 0.284 110 P C 0.192 177.530 177.300 0.064 0.000 1.253 110 P CA 0.257 63.374 63.100 0.028 0.000 0.800 110 P CB 1.731 33.439 31.700 0.014 0.000 0.961 111 A N 3.087 125.941 122.820 0.056 0.000 1.975 111 A HA 0.146 4.476 4.320 0.017 0.000 0.215 111 A C 0.627 178.305 177.584 0.157 0.000 1.170 111 A CA 1.154 53.272 52.037 0.136 0.000 0.656 111 A CB -0.354 18.651 19.000 0.009 0.000 0.821 111 A HN 0.466 nan 8.150 nan 0.000 0.449 112 L N 0.267 121.507 121.223 0.029 0.000 2.408 112 L HA 0.429 4.780 4.340 0.017 0.000 0.268 112 L C -2.618 174.272 176.870 0.033 0.000 0.986 112 L CA -2.034 52.830 54.840 0.039 0.000 0.820 112 L CB 1.870 43.878 42.059 -0.086 0.000 1.303 112 L HN -0.058 nan 8.230 nan 0.000 0.411 113 P HA 0.127 nan 4.420 nan 0.000 0.266 113 P C -0.096 177.246 177.300 0.070 0.000 1.215 113 P CA -0.356 62.785 63.100 0.068 0.000 0.763 113 P CB 0.733 32.475 31.700 0.070 0.000 0.806 114 R N 2.674 123.192 120.500 0.031 0.000 2.299 114 R HA -0.024 4.326 4.340 0.017 0.000 0.197 114 R C 0.682 177.009 176.300 0.045 0.000 0.971 114 R CA 0.931 57.055 56.100 0.039 0.000 1.030 114 R CB -0.642 29.671 30.300 0.022 0.000 0.932 114 R HN 0.617 nan 8.270 nan 0.000 0.477 115 D N -0.955 119.457 120.400 0.019 0.000 2.417 115 D HA 0.015 4.665 4.640 0.017 0.000 0.207 115 D C 0.443 176.709 176.300 -0.057 0.000 1.075 115 D CA -0.226 53.768 54.000 -0.009 0.000 0.851 115 D CB 0.244 41.035 40.800 -0.015 0.000 0.976 115 D HN -0.109 nan 8.370 nan 0.000 0.505 116 K N 1.155 121.501 120.400 -0.090 0.000 2.249 116 K HA 0.178 4.508 4.320 0.017 0.000 0.280 116 K C -0.491 175.864 176.600 -0.408 0.000 1.033 116 K CA -0.562 55.551 56.287 -0.290 0.000 0.946 116 K CB 0.744 32.996 32.500 -0.414 0.000 1.005 116 K HN -0.168 nan 8.250 nan 0.000 0.469 117 K N 4.117 124.247 120.400 -0.449 0.000 2.240 117 K HA 0.185 4.515 4.320 0.017 0.000 0.271 117 K C -1.330 175.075 176.600 -0.325 0.000 1.018 117 K CA -0.434 55.682 56.287 -0.284 0.000 0.874 117 K CB 0.793 33.203 32.500 -0.150 0.000 1.098 117 K HN 0.478 nan 8.250 nan 0.000 0.458 118 W N 1.231 122.598 121.300 0.113 0.000 2.606 118 W HA 0.181 4.851 4.660 0.017 0.000 0.332 118 W C 0.219 176.870 176.519 0.221 0.000 1.052 118 W CA -0.921 56.521 57.345 0.161 0.000 1.223 118 W CB 0.882 30.443 29.460 0.169 0.000 1.383 118 W HN 0.550 nan 8.180 nan 0.000 0.524 119 H N 3.098 122.397 119.070 0.382 0.000 2.911 119 H HA 0.187 4.753 4.556 0.017 0.000 0.273 119 H C -0.794 174.745 175.328 0.351 0.000 1.157 119 H CA -0.760 55.457 56.048 0.282 0.000 1.402 119 H CB -0.135 29.733 29.762 0.176 0.000 1.463 119 H HN 0.357 nan 8.280 nan 0.000 0.475 120 F N 5.813 125.759 119.950 -0.007 0.000 2.456 120 F HA 0.300 4.837 4.527 0.017 0.000 0.358 120 F C -0.553 175.158 175.800 -0.150 0.000 1.095 120 F CA -0.368 57.654 58.000 0.037 0.000 1.216 120 F CB 0.312 39.444 39.000 0.221 0.000 1.125 120 F HN 0.477 nan 8.300 nan 0.000 0.549 121 I N 8.651 128.872 120.570 -0.582 0.000 2.411 121 I HA 0.290 4.471 4.170 0.017 0.000 0.284 121 I C -2.247 173.424 176.117 -0.744 0.000 1.012 121 I CA -2.219 58.817 61.300 -0.440 0.000 1.119 121 I CB 1.592 39.486 38.000 -0.176 0.000 1.261 121 I HN 0.402 nan 8.210 nan 0.000 0.448 122 P HA 0.177 nan 4.420 nan 0.000 0.274 122 P C -0.497 176.698 177.300 -0.175 0.000 1.231 122 P CA -0.346 62.573 63.100 -0.302 0.000 0.790 122 P CB 1.460 33.227 31.700 0.113 0.000 0.951 123 K N -0.362 119.969 120.400 -0.115 0.000 2.520 123 K HA 0.445 4.775 4.320 0.017 0.000 0.206 123 K C 0.168 176.753 176.600 -0.026 0.000 1.122 123 K CA -0.148 56.096 56.287 -0.072 0.000 1.045 123 K CB 1.351 33.796 32.500 -0.092 0.000 0.932 123 K HN 0.553 nan 8.250 nan 0.000 0.571 124 A N 1.682 124.504 122.820 0.003 0.000 2.469 124 A HA 0.703 5.034 4.320 0.017 0.000 0.299 124 A C -0.853 176.749 177.584 0.030 0.000 1.098 124 A CA -0.655 51.392 52.037 0.017 0.000 0.737 124 A CB 1.628 20.643 19.000 0.027 0.000 1.312 124 A HN 0.109 nan 8.150 nan 0.000 0.414 125 K N 0.156 120.569 120.400 0.022 0.000 2.400 125 K HA 0.722 5.052 4.320 0.017 0.000 0.246 125 K C -1.128 175.483 176.600 0.019 0.000 0.995 125 K CA -0.800 55.501 56.287 0.024 0.000 0.840 125 K CB 1.646 34.158 32.500 0.020 0.000 1.293 125 K HN 0.280 nan 8.250 nan 0.000 0.445 126 V N 1.690 121.615 119.914 0.018 0.000 2.509 126 V HA 0.156 4.286 4.120 0.017 0.000 0.297 126 V C 1.325 177.424 176.094 0.009 0.000 1.014 126 V CA 2.047 64.354 62.300 0.012 0.000 1.127 126 V CB -0.111 31.718 31.823 0.011 0.000 0.925 126 V HN 1.160 nan 8.190 nan 0.000 0.480 127 G N 4.077 112.880 108.800 0.006 0.000 2.259 127 G HA2 -0.166 3.804 3.960 0.017 0.000 0.217 127 G HA3 -0.166 3.804 3.960 0.017 0.000 0.217 127 G C -0.038 174.865 174.900 0.004 0.000 1.001 127 G CA -0.099 45.004 45.100 0.005 0.000 0.627 127 G HN 0.629 nan 8.290 nan 0.000 0.501 128 D N 1.907 122.310 120.400 0.006 0.000 2.389 128 D HA 0.459 5.109 4.640 0.017 0.000 0.247 128 D C 0.573 176.875 176.300 0.003 0.000 1.128 128 D CA 0.146 54.149 54.000 0.004 0.000 0.884 128 D CB 0.918 41.721 40.800 0.006 0.000 1.194 128 D HN 0.039 nan 8.370 nan 0.000 0.441 129 K N 0.976 121.377 120.400 0.001 0.000 2.218 129 K HA 0.391 4.721 4.320 0.017 0.000 0.276 129 K C -0.016 176.584 176.600 -0.000 0.000 1.022 129 K CA -0.580 55.707 56.287 0.000 0.000 0.946 129 K CB 1.190 33.690 32.500 0.000 0.000 1.000 129 K HN 0.326 nan 8.250 nan 0.000 0.468 130 V N -0.905 119.009 119.914 -0.001 0.000 3.078 130 V HA 0.814 4.944 4.120 0.017 0.000 0.311 130 V C -0.358 175.734 176.094 -0.003 0.000 1.138 130 V CA -1.030 61.268 62.300 -0.002 0.000 1.007 130 V CB 1.988 33.810 31.823 -0.001 0.000 1.045 130 V HN 0.482 nan 8.190 nan 0.000 0.432 131 V N -0.798 119.112 119.914 -0.006 0.000 3.158 131 V HA 1.016 5.146 4.120 0.017 0.000 0.311 131 V C 0.693 176.781 176.094 -0.009 0.000 1.181 131 V CA -0.273 62.023 62.300 -0.007 0.000 1.054 131 V CB 1.219 33.037 31.823 -0.008 0.000 1.085 131 V HN 1.661 nan 8.190 nan 0.000 0.446 132 G N -0.305 108.490 108.800 -0.008 0.000 2.484 132 G HA2 0.485 4.455 3.960 0.017 0.000 0.235 132 G HA3 0.485 4.455 3.960 0.017 0.000 0.235 132 G C 1.161 176.042 174.900 -0.031 0.000 1.282 132 G CA 0.486 45.580 45.100 -0.011 0.000 0.857 132 G HN 2.462 nan 8.290 nan 0.000 0.571 133 G N 1.424 110.200 108.800 -0.041 0.000 2.284 133 G HA2 -0.272 3.698 3.960 0.017 0.000 0.247 133 G HA3 -0.272 3.698 3.960 0.017 0.000 0.247 133 G C 0.387 175.249 174.900 -0.064 0.000 1.012 133 G CA 0.437 45.496 45.100 -0.068 0.000 0.618 133 G HN 0.804 nan 8.290 nan 0.000 0.521 134 D N 0.543 120.919 120.400 -0.041 0.000 2.423 134 D HA 0.383 5.034 4.640 0.017 0.000 0.238 134 D C 0.778 177.057 176.300 -0.035 0.000 1.142 134 D CA 0.322 54.300 54.000 -0.037 0.000 0.884 134 D CB 0.630 41.418 40.800 -0.021 0.000 1.199 134 D HN 0.342 nan 8.370 nan 0.000 0.438 135 I N 3.246 123.791 120.570 -0.043 0.000 2.312 135 I HA 0.150 4.330 4.170 0.017 0.000 0.290 135 I C 1.470 177.572 176.117 -0.024 0.000 1.008 135 I CA -0.365 60.909 61.300 -0.045 0.000 1.226 135 I CB 1.148 39.102 38.000 -0.077 0.000 1.371 135 I HN 0.354 nan 8.210 nan 0.000 0.468 136 I N 2.258 122.832 120.570 0.008 0.000 4.070 136 I HA 0.582 4.762 4.170 0.017 0.000 0.328 136 I C 0.732 176.858 176.117 0.014 0.000 1.298 136 I CA -0.096 61.227 61.300 0.038 0.000 1.173 136 I CB 0.461 38.513 38.000 0.086 0.000 1.051 136 I HN 0.564 nan 8.210 nan 0.000 0.409 137 G N 0.760 109.516 108.800 -0.073 0.000 2.489 137 G HA2 0.513 4.483 3.960 0.017 0.000 0.305 137 G HA3 0.513 4.483 3.960 0.017 0.000 0.305 137 G C -1.953 172.786 174.900 -0.268 0.000 1.311 137 G CA -0.589 44.297 45.100 -0.356 0.000 0.813 137 G HN 0.188 nan 8.290 nan 0.000 0.480 138 E N -1.311 118.674 120.200 -0.358 0.000 2.288 138 E HA 0.604 4.965 4.350 0.017 0.000 0.268 138 E C -1.346 175.214 176.600 -0.066 0.000 0.885 138 E CA -0.847 55.473 56.400 -0.134 0.000 0.767 138 E CB 3.211 32.869 29.700 -0.070 0.000 1.220 138 E HN 0.237 nan 8.360 nan 0.000 0.427 139 V N 3.416 123.380 119.914 0.082 0.000 2.398 139 V HA 0.248 4.378 4.120 0.017 0.000 0.282 139 V C -2.460 173.747 176.094 0.188 0.000 1.014 139 V CA -1.971 60.426 62.300 0.161 0.000 0.838 139 V CB 1.455 33.337 31.823 0.100 0.000 1.018 139 V HN 0.549 nan 8.190 nan 0.000 0.432 140 P HA 0.023 nan 4.420 nan 0.000 0.256 140 P C 0.617 178.069 177.300 0.252 0.000 1.189 140 P CA 0.725 63.947 63.100 0.204 0.000 0.808 140 P CB 0.664 32.477 31.700 0.189 0.000 0.793 141 E N 2.750 123.077 120.200 0.211 0.000 2.065 141 E HA -0.030 4.331 4.350 0.017 0.000 0.191 141 E C 0.611 177.374 176.600 0.271 0.000 0.960 141 E CA 0.765 57.302 56.400 0.230 0.000 0.824 141 E CB 0.285 30.053 29.700 0.113 0.000 0.793 141 E HN 0.450 nan 8.360 nan 0.000 0.459 142 T N -1.802 112.852 114.554 0.168 0.000 2.876 142 T HA 0.226 4.586 4.350 0.017 0.000 0.277 142 T C 1.190 175.945 174.700 0.091 0.000 0.997 142 T CA -0.046 62.128 62.100 0.124 0.000 0.966 142 T CB 1.255 70.166 68.868 0.073 0.000 1.312 142 T HN 0.093 nan 8.240 nan 0.000 0.598 143 S N -0.587 115.147 115.700 0.055 0.000 2.522 143 S HA 0.077 4.557 4.470 0.017 0.000 0.227 143 S C 1.713 176.323 174.600 0.016 0.000 0.986 143 S CA 0.208 58.430 58.200 0.036 0.000 0.929 143 S CB -0.813 62.399 63.200 0.019 0.000 0.769 143 S HN 0.617 nan 8.310 nan 0.000 0.529 144 I N 0.509 121.079 120.570 0.000 0.000 2.685 144 I HA 0.195 4.375 4.170 0.017 0.000 0.251 144 I C 0.163 176.265 176.117 -0.026 0.000 1.102 144 I CA 0.406 61.688 61.300 -0.030 0.000 1.442 144 I CB 0.163 38.119 38.000 -0.073 0.000 1.194 144 I HN 0.215 nan 8.210 nan 0.000 0.448 145 I N 2.037 122.591 120.570 -0.027 0.000 2.321 145 I HA 0.196 4.376 4.170 0.017 0.000 0.291 145 I C -0.158 176.011 176.117 0.087 0.000 0.998 145 I CA -0.479 60.799 61.300 -0.037 0.000 1.227 145 I CB 1.338 39.255 38.000 -0.139 0.000 1.368 145 I HN -0.241 nan 8.210 nan 0.000 0.466 146 V N 6.487 126.490 119.914 0.149 0.000 2.508 146 V HA 0.061 4.191 4.120 0.017 0.000 0.281 146 V C 0.623 176.864 176.094 0.246 0.000 1.041 146 V CA -0.342 62.069 62.300 0.184 0.000 1.016 146 V CB 0.384 32.297 31.823 0.149 0.000 0.984 146 V HN 0.571 nan 8.190 nan 0.000 0.478 147 H N 6.090 125.235 119.070 0.124 0.000 2.620 147 H HA 0.282 4.849 4.556 0.017 0.000 0.313 147 H C -0.374 174.984 175.328 0.049 0.000 1.075 147 H CA -0.598 55.515 56.048 0.109 0.000 1.397 147 H CB 0.974 30.748 29.762 0.020 0.000 1.446 147 H HN 0.471 nan 8.280 nan 0.000 0.493 148 K N 6.356 126.709 120.400 -0.079 0.000 2.253 148 K HA 0.210 4.540 4.320 0.017 0.000 0.277 148 K C 0.052 176.648 176.600 -0.007 0.000 1.053 148 K CA -0.825 55.424 56.287 -0.063 0.000 0.892 148 K CB 1.288 33.688 32.500 -0.166 0.000 1.102 148 K HN 0.458 nan 8.250 nan 0.000 0.469 149 I N 4.663 125.277 120.570 0.075 0.000 2.379 149 I HA 0.224 4.404 4.170 0.017 0.000 0.290 149 I C 0.420 176.576 176.117 0.065 0.000 1.063 149 I CA -0.034 61.349 61.300 0.139 0.000 1.351 149 I CB -0.321 37.832 38.000 0.255 0.000 1.410 149 I HN 0.411 nan 8.210 nan 0.000 0.505 150 M N 5.549 125.181 119.600 0.053 0.000 2.383 150 M HA 0.402 4.892 4.480 0.017 0.000 0.325 150 M C -0.283 176.035 176.300 0.030 0.000 1.092 150 M CA -0.991 54.315 55.300 0.011 0.000 0.961 150 M CB 2.578 35.152 32.600 -0.044 0.000 1.672 150 M HN 0.150 nan 8.290 nan 0.000 0.438 151 V N 3.933 123.855 119.914 0.013 0.000 2.557 151 V HA 0.035 4.166 4.120 0.017 0.000 0.301 151 V C -2.079 174.025 176.094 0.016 0.000 1.026 151 V CA -0.858 61.449 62.300 0.011 0.000 1.137 151 V CB -0.462 31.363 31.823 0.003 0.000 0.917 151 V HN 0.629 nan 8.190 nan 0.000 0.484 152 P HA 0.138 nan 4.420 nan 0.000 0.267 152 P C -2.478 174.862 177.300 0.067 0.000 1.200 152 P CA -1.004 62.134 63.100 0.063 0.000 0.772 152 P CB -0.194 31.548 31.700 0.071 0.000 0.855 153 P HA 0.007 nan 4.420 nan 0.000 0.266 153 P C 0.989 178.368 177.300 0.132 0.000 1.195 153 P CA 1.018 64.172 63.100 0.090 0.000 0.768 153 P CB 0.184 31.931 31.700 0.078 0.000 0.838 154 G N 2.183 111.028 108.800 0.075 0.000 2.217 154 G HA2 -0.219 3.752 3.960 0.017 0.000 0.246 154 G HA3 -0.219 3.752 3.960 0.017 0.000 0.246 154 G C 0.090 175.009 174.900 0.031 0.000 0.990 154 G CA -0.284 44.849 45.100 0.056 0.000 0.627 154 G HN 0.503 nan 8.290 nan 0.000 0.522 155 I N 1.848 122.435 120.570 0.029 0.000 2.353 155 I HA 0.562 4.742 4.170 0.017 0.000 0.293 155 I C 0.233 176.354 176.117 0.006 0.000 0.992 155 I CA -0.488 60.819 61.300 0.013 0.000 1.268 155 I CB 1.435 39.441 38.000 0.009 0.000 1.387 155 I HN 0.494 nan 8.210 nan 0.000 0.478 156 E N 5.128 125.329 120.200 0.002 0.000 2.372 156 E HA 0.824 5.184 4.350 0.017 0.000 0.279 156 E C -0.701 175.897 176.600 -0.002 0.000 0.946 156 E CA -0.869 55.531 56.400 -0.001 0.000 0.769 156 E CB 2.684 32.384 29.700 -0.000 0.000 1.230 156 E HN 0.740 nan 8.360 nan 0.000 0.442 157 G N 1.272 110.070 108.800 -0.003 0.000 2.373 157 G HA2 0.075 4.046 3.960 0.017 0.000 0.250 157 G HA3 0.075 4.046 3.960 0.017 0.000 0.250 157 G C -1.584 173.314 174.900 -0.003 0.000 1.304 157 G CA -0.447 44.651 45.100 -0.003 0.000 0.948 157 G HN 0.699 nan 8.290 nan 0.000 0.474 158 E N -0.464 119.734 120.200 -0.004 0.000 2.191 158 E HA 0.616 4.976 4.350 0.017 0.000 0.274 158 E C -0.563 176.036 176.600 -0.003 0.000 0.948 158 E CA -0.841 55.558 56.400 -0.002 0.000 0.802 158 E CB 1.503 31.202 29.700 -0.002 0.000 1.137 158 E HN 0.359 nan 8.360 nan 0.000 0.397 159 I N 5.339 125.909 120.570 -0.000 0.000 2.308 159 I HA 0.017 4.198 4.170 0.017 0.000 0.293 159 I C 1.206 177.322 176.117 -0.001 0.000 1.078 159 I CA -0.216 61.084 61.300 -0.000 0.000 1.292 159 I CB 1.032 39.036 38.000 0.007 0.000 1.423 159 I HN 0.509 nan 8.210 nan 0.000 0.493 160 V N 1.805 121.715 119.914 -0.006 0.000 3.354 160 V HA 0.274 4.405 4.120 0.017 0.000 0.258 160 V C 0.548 176.638 176.094 -0.008 0.000 1.159 160 V CA 0.538 62.834 62.300 -0.007 0.000 1.125 160 V CB -0.314 31.504 31.823 -0.009 0.000 0.774 160 V HN 0.803 nan 8.190 nan 0.000 0.464 161 E N -0.523 119.670 120.200 -0.012 0.000 2.397 161 E HA 0.620 4.980 4.350 0.017 0.000 0.293 161 E C -1.828 174.757 176.600 -0.025 0.000 0.930 161 E CA -0.461 55.928 56.400 -0.019 0.000 0.793 161 E CB 2.601 32.283 29.700 -0.030 0.000 1.259 161 E HN 0.386 nan 8.360 nan 0.000 0.406 162 I N 3.121 123.682 120.570 -0.015 0.000 2.569 162 I HA 0.657 4.837 4.170 0.017 0.000 0.290 162 I C -0.285 175.817 176.117 -0.025 0.000 1.088 162 I CA -0.679 60.612 61.300 -0.015 0.000 1.047 162 I CB 1.429 39.461 38.000 0.054 0.000 1.237 162 I HN 0.799 nan 8.210 nan 0.000 0.421 163 A N 6.060 128.797 122.820 -0.138 0.000 2.577 163 A HA 0.107 4.438 4.320 0.017 0.000 0.233 163 A C 0.046 177.690 177.584 0.099 0.000 1.076 163 A CA 0.396 52.340 52.037 -0.156 0.000 0.767 163 A CB 0.122 18.746 19.000 -0.626 0.000 1.017 163 A HN 0.809 nan 8.150 nan 0.000 0.511 164 E N -0.138 120.161 120.200 0.165 0.000 2.250 164 E HA 0.220 4.581 4.350 0.017 0.000 0.265 164 E C -0.244 176.551 176.600 0.326 0.000 1.033 164 E CA -0.626 55.904 56.400 0.215 0.000 0.888 164 E CB 0.871 30.667 29.700 0.160 0.000 1.151 164 E HN 0.747 nan 8.360 nan 0.000 0.412 165 E N 0.665 120.997 120.200 0.220 0.000 2.491 165 E HA 0.136 4.496 4.350 0.017 0.000 0.250 165 E C -0.512 176.164 176.600 0.127 0.000 1.061 165 E CA 0.056 56.547 56.400 0.151 0.000 0.942 165 E CB -0.017 29.725 29.700 0.070 0.000 0.957 165 E HN 0.596 nan 8.360 nan 0.000 0.480 166 G N 3.741 112.611 108.800 0.116 0.000 2.548 166 G HA2 0.137 4.108 3.960 0.017 0.000 0.301 166 G HA3 0.137 4.108 3.960 0.017 0.000 0.301 166 G C -1.515 173.148 174.900 -0.395 0.000 1.349 166 G CA -0.822 44.191 45.100 -0.145 0.000 0.792 166 G HN 0.466 nan 8.290 nan 0.000 0.481 167 D N -0.031 120.056 120.400 -0.521 0.000 2.210 167 D HA 0.620 5.271 4.640 0.017 0.000 0.249 167 D C -1.053 174.841 176.300 -0.678 0.000 1.062 167 D CA 0.669 54.472 54.000 -0.328 0.000 0.891 167 D CB 1.494 42.227 40.800 -0.112 0.000 1.186 167 D HN 0.269 nan 8.370 nan 0.000 0.432 168 Y N -1.028 119.356 120.300 0.141 0.000 2.581 168 Y HA 0.233 4.793 4.550 0.017 0.000 0.337 168 Y C 0.672 176.674 175.900 0.170 0.000 1.108 168 Y CA -1.137 57.030 58.100 0.111 0.000 1.033 168 Y CB 1.481 39.977 38.460 0.060 0.000 1.318 168 Y HN 0.198 nan 8.280 nan 0.000 0.459 169 T N -1.096 113.632 114.554 0.289 0.000 2.881 169 T HA 0.395 4.755 4.350 0.017 0.000 0.278 169 T C 1.159 176.035 174.700 0.293 0.000 0.982 169 T CA -0.514 61.740 62.100 0.257 0.000 0.989 169 T CB 0.726 69.677 68.868 0.139 0.000 1.058 169 T HN 0.754 nan 8.240 nan 0.000 0.529 170 I N -1.242 119.506 120.570 0.297 0.000 2.546 170 I HA 0.028 4.208 4.170 0.017 0.000 0.255 170 I C 1.863 178.187 176.117 0.344 0.000 1.163 170 I CA 0.844 62.329 61.300 0.308 0.000 1.457 170 I CB -0.500 37.639 38.000 0.232 0.000 1.092 170 I HN 0.476 nan 8.210 nan 0.000 0.434 171 E N 2.060 122.418 120.200 0.263 0.000 2.338 171 E HA -0.026 4.334 4.350 0.017 0.000 0.197 171 E C 0.361 177.022 176.600 0.102 0.000 1.007 171 E CA 0.398 56.931 56.400 0.223 0.000 0.849 171 E CB -0.206 29.588 29.700 0.157 0.000 0.774 171 E HN 0.710 nan 8.360 nan 0.000 0.506 172 E N 0.881 121.129 120.200 0.081 0.000 2.415 172 E HA 0.100 4.460 4.350 0.017 0.000 0.262 172 E C -0.310 176.229 176.600 -0.103 0.000 1.038 172 E CA -0.106 56.292 56.400 -0.003 0.000 0.921 172 E CB 1.404 31.118 29.700 0.023 0.000 0.950 172 E HN -0.185 nan 8.360 nan 0.000 0.438 173 V N 4.003 123.833 119.914 -0.140 0.000 2.432 173 V HA 0.002 4.133 4.120 0.017 0.000 0.271 173 V C 0.731 176.642 176.094 -0.304 0.000 1.046 173 V CA 0.041 62.233 62.300 -0.181 0.000 0.945 173 V CB 0.584 32.332 31.823 -0.125 0.000 0.992 173 V HN 0.521 nan 8.190 nan 0.000 0.471 174 I N 2.454 122.792 120.570 -0.386 0.000 4.057 174 I HA 0.726 4.906 4.170 0.017 0.000 0.334 174 I C 0.672 176.560 176.117 -0.382 0.000 1.308 174 I CA 0.132 61.062 61.300 -0.616 0.000 1.125 174 I CB -0.110 37.196 38.000 -1.156 0.000 1.034 174 I HN 0.494 nan 8.210 nan 0.000 0.401 175 A N 0.325 123.012 122.820 -0.221 0.000 2.608 175 A HA 0.787 5.118 4.320 0.017 0.000 0.292 175 A C -1.230 176.302 177.584 -0.086 0.000 1.066 175 A CA -0.853 51.114 52.037 -0.116 0.000 0.676 175 A CB 1.253 20.221 19.000 -0.053 0.000 1.277 175 A HN 0.086 nan 8.150 nan 0.000 0.413 176 K N 0.524 120.890 120.400 -0.057 0.000 2.324 176 K HA 0.686 5.017 4.320 0.017 0.000 0.253 176 K C -1.488 175.095 176.600 -0.028 0.000 0.932 176 K CA -0.747 55.514 56.287 -0.044 0.000 0.799 176 K CB 2.605 35.081 32.500 -0.040 0.000 1.154 176 K HN 0.381 nan 8.250 nan 0.000 0.425 177 V N 2.788 122.687 119.914 -0.026 0.000 2.487 177 V HA 0.269 4.399 4.120 0.017 0.000 0.298 177 V C -0.474 175.610 176.094 -0.015 0.000 1.028 177 V CA -0.872 61.418 62.300 -0.017 0.000 0.860 177 V CB 1.692 33.507 31.823 -0.014 0.000 0.991 177 V HN 0.640 nan 8.190 nan 0.000 0.427 178 K N 3.701 124.094 120.400 -0.012 0.000 2.253 178 K HA 0.438 4.768 4.320 0.017 0.000 0.277 178 K C 0.391 176.986 176.600 -0.008 0.000 1.053 178 K CA -0.301 55.980 56.287 -0.010 0.000 0.892 178 K CB 1.090 33.584 32.500 -0.009 0.000 1.102 178 K HN 0.897 nan 8.250 nan 0.000 0.469 179 T N 1.479 116.028 114.554 -0.009 0.000 2.788 179 T HA 0.207 4.568 4.350 0.017 0.000 0.287 179 T C -1.718 172.979 174.700 -0.006 0.000 1.007 179 T CA -1.423 60.673 62.100 -0.007 0.000 1.005 179 T CB 0.805 69.668 68.868 -0.007 0.000 1.012 179 T HN 0.376 nan 8.240 nan 0.000 0.530 180 P HA -0.011 nan 4.420 nan 0.000 0.218 180 P C 1.801 179.098 177.300 -0.005 0.000 1.148 180 P CA 0.777 63.874 63.100 -0.004 0.000 0.822 180 P CB -0.084 31.614 31.700 -0.003 0.000 0.784 181 S N -2.128 113.569 115.700 -0.005 0.000 2.442 181 S HA 0.035 4.515 4.470 0.017 0.000 0.236 181 S C 1.679 176.276 174.600 -0.006 0.000 1.007 181 S CA 1.451 59.647 58.200 -0.006 0.000 0.965 181 S CB -0.866 62.330 63.200 -0.007 0.000 0.773 181 S HN 0.345 nan 8.310 nan 0.000 0.504 182 G N 0.637 109.433 108.800 -0.007 0.000 2.218 182 G HA2 -0.219 3.751 3.960 0.017 0.000 0.216 182 G HA3 -0.219 3.751 3.960 0.017 0.000 0.216 182 G C -0.033 174.861 174.900 -0.009 0.000 0.994 182 G CA 0.121 45.217 45.100 -0.007 0.000 0.637 182 G HN 0.534 nan 8.290 nan 0.000 0.505 183 E N 1.180 121.374 120.200 -0.010 0.000 2.465 183 E HA 0.288 4.649 4.350 0.017 0.000 0.260 183 E C 0.483 177.075 176.600 -0.014 0.000 0.980 183 E CA -0.128 56.265 56.400 -0.012 0.000 0.927 183 E CB 0.160 29.853 29.700 -0.012 0.000 0.934 183 E HN 0.250 nan 8.360 nan 0.000 0.459 184 I N 5.599 126.160 120.570 -0.016 0.000 2.304 184 I HA 0.181 4.361 4.170 0.017 0.000 0.291 184 I C 0.124 176.228 176.117 -0.023 0.000 1.018 184 I CA -0.463 60.826 61.300 -0.019 0.000 1.260 184 I CB 0.868 38.856 38.000 -0.019 0.000 1.390 184 I HN 0.358 nan 8.210 nan 0.000 0.475 185 K N 6.251 126.636 120.400 -0.025 0.000 2.182 185 K HA 0.475 4.805 4.320 0.017 0.000 0.262 185 K C -0.320 176.255 176.600 -0.041 0.000 0.957 185 K CA -0.574 55.695 56.287 -0.031 0.000 0.842 185 K CB 2.065 34.549 32.500 -0.027 0.000 1.099 185 K HN 0.527 nan 8.250 nan 0.000 0.438 186 E N 3.249 123.417 120.200 -0.052 0.000 2.158 186 E HA 0.392 4.753 4.350 0.017 0.000 0.271 186 E C -0.493 176.053 176.600 -0.089 0.000 0.911 186 E CA -0.562 55.797 56.400 -0.068 0.000 0.767 186 E CB 1.512 31.171 29.700 -0.068 0.000 1.120 186 E HN 0.244 nan 8.360 nan 0.000 0.405 187 L N 2.946 124.109 121.223 -0.099 0.000 2.322 187 L HA 0.516 4.866 4.340 0.017 0.000 0.281 187 L C 0.043 176.822 176.870 -0.151 0.000 1.014 187 L CA -0.855 53.917 54.840 -0.112 0.000 0.815 187 L CB 1.238 43.254 42.059 -0.071 0.000 1.247 187 L HN 0.366 nan 8.230 nan 0.000 0.421 188 K N 1.821 122.110 120.400 -0.184 0.000 2.393 188 K HA 0.525 4.856 4.320 0.017 0.000 0.241 188 K C 0.475 177.008 176.600 -0.111 0.000 1.055 188 K CA -0.817 55.359 56.287 -0.184 0.000 0.951 188 K CB 1.499 33.846 32.500 -0.255 0.000 1.285 188 K HN 0.514 nan 8.250 nan 0.000 0.500 189 M N 0.656 120.244 119.600 -0.020 0.000 2.659 189 M HA 0.044 4.534 4.480 0.017 0.000 0.243 189 M C -0.449 175.930 176.300 0.132 0.000 1.111 189 M CA 0.792 56.137 55.300 0.074 0.000 1.070 189 M CB -0.163 32.488 32.600 0.086 0.000 1.525 189 M HN 0.487 nan 8.290 nan 0.000 0.517 190 Y N -0.918 119.372 120.300 -0.017 0.000 2.705 190 Y HA 0.701 5.261 4.550 0.017 0.000 0.332 190 Y C -0.797 175.089 175.900 -0.022 0.000 1.157 190 Y CA -1.546 56.533 58.100 -0.035 0.000 1.091 190 Y CB 0.783 39.201 38.460 -0.069 0.000 1.301 190 Y HN 0.116 nan 8.280 nan 0.000 0.488 191 Q N 0.603 120.391 119.800 -0.020 0.000 2.685 191 Q HA 0.670 5.021 4.340 0.017 0.000 0.301 191 Q C -1.912 174.120 176.000 0.053 0.000 0.924 191 Q CA -1.334 54.421 55.803 -0.079 0.000 0.755 191 Q CB 2.423 31.164 28.738 0.005 0.000 1.470 191 Q HN 0.856 nan 8.270 nan 0.000 0.434 192 R N 0.103 120.647 120.500 0.074 0.000 2.750 192 R HA 0.590 4.940 4.340 0.017 0.000 0.281 192 R C -1.577 174.832 176.300 0.183 0.000 0.972 192 R CA -0.632 55.527 56.100 0.099 0.000 0.912 192 R CB 2.127 32.456 30.300 0.048 0.000 1.187 192 R HN 0.706 nan 8.270 nan 0.000 0.464 193 W N 3.937 125.205 121.300 -0.052 0.000 3.256 193 W HA 0.342 5.013 4.660 0.017 0.000 0.324 193 W C -2.862 173.641 176.519 -0.027 0.000 1.196 193 W CA -2.175 55.148 57.345 -0.037 0.000 1.206 193 W CB 2.216 31.654 29.460 -0.037 0.000 1.385 193 W HN 0.351 nan 8.180 nan 0.000 0.522 194 P HA -0.002 nan 4.420 nan 0.000 0.276 194 P C 0.882 178.171 177.300 -0.017 0.000 1.264 194 P CA 0.239 63.158 63.100 -0.301 0.000 0.769 194 P CB 0.826 32.269 31.700 -0.428 0.000 0.840 195 V N 2.434 122.389 119.914 0.068 0.000 2.828 195 V HA -0.179 3.951 4.120 0.017 0.000 0.260 195 V C 1.658 177.845 176.094 0.155 0.000 1.101 195 V CA 1.330 63.730 62.300 0.168 0.000 1.123 195 V CB -1.250 30.660 31.823 0.144 0.000 0.704 195 V HN 0.392 nan 8.190 nan 0.000 0.493 196 R N -0.086 120.426 120.500 0.019 0.000 2.334 196 R HA 0.360 4.711 4.340 0.017 0.000 0.216 196 R C -0.225 176.093 176.300 0.028 0.000 0.905 196 R CA 0.033 56.087 56.100 -0.077 0.000 1.064 196 R CB 0.821 31.004 30.300 -0.195 0.000 1.046 196 R HN 0.522 nan 8.270 nan 0.000 0.508 197 V N 2.977 122.969 119.914 0.130 0.000 2.417 197 V HA 0.139 4.269 4.120 0.017 0.000 0.291 197 V C 0.016 176.373 176.094 0.437 0.000 1.024 197 V CA -1.217 61.214 62.300 0.219 0.000 0.861 197 V CB 1.594 33.496 31.823 0.132 0.000 0.985 197 V HN 0.173 nan 8.190 nan 0.000 0.436 198 K N 5.149 125.724 120.400 0.291 0.000 2.447 198 K HA 0.269 4.600 4.320 0.017 0.000 0.281 198 K C -0.081 176.640 176.600 0.202 0.000 1.031 198 K CA -0.354 56.072 56.287 0.232 0.000 1.019 198 K CB 0.768 33.378 32.500 0.183 0.000 0.918 198 K HN 0.570 nan 8.250 nan 0.000 0.476 199 R N 3.830 124.305 120.500 -0.040 0.000 2.538 199 R HA 0.059 4.409 4.340 0.017 0.000 0.282 199 R C -1.849 174.364 176.300 -0.145 0.000 1.009 199 R CA -1.137 54.698 56.100 -0.442 0.000 1.063 199 R CB -0.086 29.814 30.300 -0.667 0.000 0.945 199 R HN 0.639 nan 8.270 nan 0.000 0.414 200 P HA 0.138 nan 4.420 nan 0.000 0.276 200 P C -1.391 175.818 177.300 -0.151 0.000 1.261 200 P CA -0.148 62.824 63.100 -0.213 0.000 0.800 200 P CB 0.677 32.288 31.700 -0.149 0.000 1.066 201 Y N -3.123 117.134 120.300 -0.072 0.000 2.705 201 Y HA 0.493 5.053 4.550 0.017 0.000 0.332 201 Y C 1.203 177.069 175.900 -0.057 0.000 1.221 201 Y CA -1.085 56.965 58.100 -0.084 0.000 1.059 201 Y CB 0.332 38.737 38.460 -0.093 0.000 1.298 201 Y HN 0.098 nan 8.280 nan 0.000 0.459 202 K N -0.023 120.458 120.400 0.135 0.000 2.044 202 K HA 0.057 4.387 4.320 0.017 0.000 0.204 202 K C -0.260 176.434 176.600 0.156 0.000 1.049 202 K CA 1.577 57.907 56.287 0.072 0.000 0.945 202 K CB 0.335 32.861 32.500 0.043 0.000 0.724 202 K HN 0.721 nan 8.250 nan 0.000 0.440 203 E N 0.583 120.980 120.200 0.329 0.000 2.381 203 E HA 0.093 4.454 4.350 0.017 0.000 0.286 203 E C -1.916 174.787 176.600 0.171 0.000 0.960 203 E CA -0.448 56.110 56.400 0.263 0.000 0.793 203 E CB 1.701 31.478 29.700 0.127 0.000 1.225 203 E HN -0.166 nan 8.360 nan 0.000 0.420 204 K N 4.896 125.372 120.400 0.128 0.000 2.284 204 K HA 0.330 4.661 4.320 0.017 0.000 0.287 204 K C -0.674 175.902 176.600 -0.039 0.000 1.081 204 K CA -0.282 55.931 56.287 -0.122 0.000 0.910 204 K CB 0.333 32.768 32.500 -0.109 0.000 1.088 204 K HN 0.402 nan 8.250 nan 0.000 0.478 205 L N 6.510 127.693 121.223 -0.067 0.000 2.439 205 L HA 0.295 4.646 4.340 0.017 0.000 0.269 205 L C -1.757 175.098 176.870 -0.024 0.000 1.179 205 L CA -2.086 52.739 54.840 -0.025 0.000 0.828 205 L CB 0.395 42.437 42.059 -0.029 0.000 1.106 205 L HN 0.612 nan 8.230 nan 0.000 0.467 206 P HA 0.159 nan 4.420 nan 0.000 0.271 206 P C -2.477 174.820 177.300 -0.006 0.000 1.218 206 P CA -1.092 62.019 63.100 0.018 0.000 0.780 206 P CB -0.220 31.505 31.700 0.042 0.000 0.901 207 P HA 0.026 nan 4.420 nan 0.000 0.262 207 P C 0.256 177.530 177.300 -0.043 0.000 1.199 207 P CA 0.606 63.656 63.100 -0.083 0.000 0.763 207 P CB 0.564 32.228 31.700 -0.061 0.000 0.790 208 E N 2.490 122.638 120.200 -0.087 0.000 3.387 208 E HA 0.082 4.442 4.350 0.017 0.000 0.200 208 E C -0.312 176.219 176.600 -0.115 0.000 1.248 208 E CA -0.084 56.293 56.400 -0.039 0.000 1.240 208 E CB 0.387 30.089 29.700 0.003 0.000 2.409 208 E HN 0.035 nan 8.360 nan 0.000 0.533 209 V N 4.722 124.509 119.914 -0.212 0.000 2.763 209 V HA 0.116 4.246 4.120 0.017 0.000 0.306 209 V C -2.154 173.610 176.094 -0.551 0.000 1.059 209 V CA -0.699 61.278 62.300 -0.538 0.000 1.138 209 V CB 0.599 32.096 31.823 -0.544 0.000 0.940 209 V HN 0.380 nan 8.190 nan 0.000 0.489 210 P HA 0.230 nan 4.420 nan 0.000 0.282 210 P C -0.722 176.312 177.300 -0.442 0.000 1.249 210 P CA -0.710 62.105 63.100 -0.474 0.000 0.806 210 P CB 1.107 32.562 31.700 -0.409 0.000 0.984 211 L N 4.079 125.173 121.223 -0.215 0.000 2.407 211 L HA 0.168 4.519 4.340 0.017 0.000 0.282 211 L C -0.139 176.692 176.870 -0.064 0.000 1.110 211 L CA -0.123 54.643 54.840 -0.123 0.000 0.863 211 L CB -0.914 41.136 42.059 -0.014 0.000 1.207 211 L HN 0.174 nan 8.230 nan 0.000 0.454 212 I N 5.421 125.921 120.570 -0.117 0.000 2.494 212 I HA 0.028 4.209 4.170 0.017 0.000 0.289 212 I C 1.351 177.527 176.117 0.099 0.000 1.106 212 I CA 0.412 61.696 61.300 -0.027 0.000 1.369 212 I CB 0.354 38.313 38.000 -0.067 0.000 1.410 212 I HN 0.673 nan 8.210 nan 0.000 0.523 213 T N 4.317 118.931 114.554 0.099 0.000 3.040 213 T HA 0.122 4.482 4.350 0.017 0.000 0.252 213 T C 1.462 176.237 174.700 0.124 0.000 1.064 213 T CA 0.814 62.981 62.100 0.113 0.000 1.110 213 T CB 0.210 69.091 68.868 0.022 0.000 0.921 213 T HN 0.937 nan 8.240 nan 0.000 0.480 214 G N 1.618 110.383 108.800 -0.058 0.000 2.184 214 G HA2 -0.211 3.759 3.960 0.017 0.000 0.264 214 G HA3 -0.211 3.759 3.960 0.017 0.000 0.264 214 G C 0.005 174.692 174.900 -0.355 0.000 0.975 214 G CA -0.063 44.755 45.100 -0.471 0.000 0.642 214 G HN 0.470 nan 8.290 nan 0.000 0.536 215 Q N -0.045 119.645 119.800 -0.182 0.000 2.331 215 Q HA 0.442 4.792 4.340 0.017 0.000 0.257 215 Q C 1.440 177.361 176.000 -0.132 0.000 0.957 215 Q CA -0.582 55.117 55.803 -0.173 0.000 0.923 215 Q CB 1.085 29.732 28.738 -0.152 0.000 1.212 215 Q HN 0.492 nan 8.270 nan 0.000 0.443 216 R N 0.935 121.313 120.500 -0.204 0.000 2.096 216 R HA -0.159 4.191 4.340 0.017 0.000 0.240 216 R C 1.961 178.312 176.300 0.085 0.000 1.139 216 R CA 1.498 57.476 56.100 -0.203 0.000 0.952 216 R CB -0.181 29.608 30.300 -0.852 0.000 0.854 216 R HN 0.398 nan 8.270 nan 0.000 0.436 217 V N 0.928 120.918 119.914 0.126 0.000 2.427 217 V HA -0.168 3.962 4.120 0.017 0.000 0.248 217 V C 1.909 178.186 176.094 0.305 0.000 1.051 217 V CA 1.567 64.082 62.300 0.359 0.000 1.048 217 V CB -0.109 31.936 31.823 0.370 0.000 0.666 217 V HN 0.253 nan 8.190 nan 0.000 0.456 218 I N -0.062 120.584 120.570 0.127 0.000 2.206 218 I HA -0.110 4.070 4.170 0.017 0.000 0.239 218 I C 2.274 178.507 176.117 0.194 0.000 1.078 218 I CA 1.712 63.080 61.300 0.113 0.000 1.367 218 I CB -0.543 37.281 38.000 -0.294 0.000 1.078 218 I HN 0.260 nan 8.210 nan 0.000 0.413 219 D N 0.413 120.890 120.400 0.128 0.000 2.178 219 D HA -0.130 4.520 4.640 0.017 0.000 0.201 219 D C 2.126 178.518 176.300 0.153 0.000 0.980 219 D CA 1.465 55.594 54.000 0.214 0.000 0.842 219 D CB -0.178 40.778 40.800 0.260 0.000 0.948 219 D HN 0.315 nan 8.370 nan 0.000 0.472 220 T N -0.730 113.792 114.554 -0.053 0.000 2.866 220 T HA 0.053 4.414 4.350 0.017 0.000 0.250 220 T C 1.721 175.989 174.700 -0.720 0.000 1.033 220 T CA 0.523 62.350 62.100 -0.455 0.000 1.145 220 T CB -0.217 68.157 68.868 -0.823 0.000 0.866 220 T HN 0.089 nan 8.240 nan 0.000 0.434 221 F N -0.238 119.514 119.950 -0.331 0.000 2.437 221 F HA 0.359 4.897 4.527 0.017 0.000 0.288 221 F C 0.378 175.678 175.800 -0.834 0.000 1.085 221 F CA -0.061 57.479 58.000 -0.766 0.000 1.430 221 F CB 0.372 38.633 39.000 -1.231 0.000 1.120 221 F HN 0.030 nan 8.300 nan 0.000 0.556 222 F N 1.390 121.594 119.950 0.422 0.000 2.597 222 F HA 0.372 4.909 4.527 0.018 0.000 0.336 222 F C -2.648 173.482 175.800 0.550 0.000 1.432 222 F CA -3.533 54.748 58.000 0.468 0.000 1.120 222 F CB -0.750 38.584 39.000 0.557 0.000 1.253 222 F HN -0.288 nan 8.300 nan 0.000 0.546 223 P HA 0.032 nan 4.420 nan 0.000 0.271 223 P C -0.493 177.144 177.300 0.561 0.000 1.218 223 P CA -0.098 63.303 63.100 0.502 0.000 0.780 223 P CB 1.202 33.160 31.700 0.430 0.000 0.901 224 Q N 1.863 121.962 119.800 0.497 0.000 2.256 224 Q HA 0.584 4.934 4.340 0.017 0.000 0.257 224 Q C -1.108 174.928 176.000 0.060 0.000 0.936 224 Q CA -0.737 55.300 55.803 0.389 0.000 0.903 224 Q CB 1.163 30.187 28.738 0.477 0.000 1.263 224 Q HN 0.533 nan 8.270 nan 0.000 0.440 225 A N 3.905 126.532 122.820 -0.322 0.000 2.304 225 A HA 0.451 4.782 4.320 0.017 0.000 0.301 225 A C -0.690 176.693 177.584 -0.335 0.000 1.132 225 A CA -0.658 51.079 52.037 -0.499 0.000 0.819 225 A CB 0.433 18.799 19.000 -1.056 0.000 1.094 225 A HN 0.814 nan 8.150 nan 0.000 0.492 226 K N 0.691 120.924 120.400 -0.278 0.000 2.447 226 K HA 0.343 4.673 4.320 0.017 0.000 0.281 226 K C 1.063 177.534 176.600 -0.215 0.000 1.031 226 K CA 1.194 57.358 56.287 -0.205 0.000 1.019 226 K CB 0.250 32.634 32.500 -0.192 0.000 0.918 226 K HN 1.403 nan 8.250 nan 0.000 0.476 227 G N 1.993 110.696 108.800 -0.163 0.000 2.175 227 G HA2 -0.218 3.752 3.960 0.017 0.000 0.244 227 G HA3 -0.218 3.752 3.960 0.017 0.000 0.244 227 G C 0.467 175.285 174.900 -0.135 0.000 0.982 227 G CA -0.239 44.771 45.100 -0.151 0.000 0.641 227 G HN 0.860 nan 8.290 nan 0.000 0.527 228 G N -0.658 108.038 108.800 -0.173 0.000 2.543 228 G HA2 0.740 4.710 3.960 0.017 0.000 0.290 228 G HA3 0.740 4.710 3.960 0.017 0.000 0.290 228 G C 0.179 175.146 174.900 0.111 0.000 1.310 228 G CA 0.617 45.690 45.100 -0.045 0.000 1.025 228 G HN 1.360 nan 8.290 nan 0.000 0.502 229 T N -3.009 111.675 114.554 0.215 0.000 2.848 229 T HA 0.737 5.097 4.350 0.017 0.000 0.285 229 T C -0.438 174.243 174.700 -0.031 0.000 0.995 229 T CA -0.327 61.823 62.100 0.083 0.000 0.970 229 T CB 1.775 70.632 68.868 -0.018 0.000 0.976 229 T HN 1.299 nan 8.240 nan 0.000 0.441 230 A N 1.927 124.688 122.820 -0.098 0.000 2.475 230 A HA 1.004 5.335 4.320 0.017 0.000 0.301 230 A C -0.541 176.908 177.584 -0.225 0.000 1.059 230 A CA -0.926 50.901 52.037 -0.350 0.000 0.710 230 A CB 1.570 20.153 19.000 -0.695 0.000 1.288 230 A HN 1.587 nan 8.150 nan 0.000 0.408 231 A N 1.495 124.157 122.820 -0.263 0.000 2.401 231 A HA 0.760 5.091 4.320 0.017 0.000 0.310 231 A C -0.649 176.874 177.584 -0.102 0.000 1.075 231 A CA -0.432 51.575 52.037 -0.048 0.000 0.746 231 A CB 1.072 20.125 19.000 0.088 0.000 1.277 231 A HN 1.840 nan 8.150 nan 0.000 0.425 232 I N 1.582 122.160 120.570 0.013 0.000 2.411 232 I HA 0.710 4.890 4.170 0.017 0.000 0.284 232 I C -3.188 172.950 176.117 0.036 0.000 1.012 232 I CA -2.294 59.000 61.300 -0.010 0.000 1.119 232 I CB 1.967 40.055 38.000 0.146 0.000 1.261 232 I HN 0.366 nan 8.210 nan 0.000 0.448 233 P HA 0.870 nan 4.420 nan 0.000 0.293 233 P C -0.518 176.939 177.300 0.261 0.000 1.303 233 P CA -0.276 62.948 63.100 0.207 0.000 0.972 233 P CB 3.365 35.311 31.700 0.410 0.000 1.377 234 G N -0.654 108.407 108.800 0.435 0.000 2.346 234 G HA2 0.153 4.124 3.960 0.017 0.000 0.294 234 G HA3 0.153 4.124 3.960 0.017 0.000 0.294 234 G C -3.198 171.819 174.900 0.195 0.000 1.294 234 G CA -0.786 44.493 45.100 0.298 0.000 0.962 234 G HN 0.567 nan 8.290 nan 0.000 0.508 235 P HA 0.336 nan 4.420 nan 0.000 0.271 235 P C 0.276 177.649 177.300 0.122 0.000 1.233 235 P CA -0.180 63.000 63.100 0.133 0.000 0.789 235 P CB 0.635 32.400 31.700 0.109 0.000 0.951 236 F N 0.365 120.391 119.950 0.127 0.000 2.367 236 F HA 0.031 4.568 4.527 0.017 0.000 0.298 236 F C 2.403 178.271 175.800 0.114 0.000 1.094 236 F CA 1.722 59.795 58.000 0.122 0.000 1.409 236 F CB -0.911 38.154 39.000 0.109 0.000 1.064 236 F HN 0.435 nan 8.300 nan 0.000 0.528 237 G N 0.308 109.280 108.800 0.288 0.000 3.035 237 G HA2 -0.218 3.753 3.960 0.017 0.000 0.201 237 G HA3 -0.218 3.753 3.960 0.017 0.000 0.201 237 G C 0.424 175.448 174.900 0.206 0.000 1.154 237 G CA 0.417 45.644 45.100 0.212 0.000 0.836 237 G HN 0.483 nan 8.290 nan 0.000 0.935 238 A N -0.900 122.046 122.820 0.210 0.000 2.343 238 A HA 0.571 4.901 4.320 0.017 0.000 0.305 238 A C 1.206 178.956 177.584 0.276 0.000 1.308 238 A CA 0.859 53.050 52.037 0.257 0.000 0.949 238 A CB -0.420 18.811 19.000 0.385 0.000 1.148 238 A HN 2.322 nan 8.150 nan 0.000 0.545 239 G N 2.049 110.967 108.800 0.197 0.000 2.284 239 G HA2 -0.246 3.725 3.960 0.017 0.000 0.201 239 G HA3 -0.246 3.725 3.960 0.017 0.000 0.201 239 G C 1.326 176.314 174.900 0.148 0.000 0.998 239 G CA 0.486 45.689 45.100 0.171 0.000 0.651 239 G HN 0.763 nan 8.290 nan 0.000 0.489 240 K N 0.655 121.143 120.400 0.146 0.000 2.044 240 K HA -0.145 4.185 4.320 0.017 0.000 0.210 240 K C 2.314 178.996 176.600 0.138 0.000 1.049 240 K CA 2.341 58.698 56.287 0.117 0.000 0.927 240 K CB -0.581 31.950 32.500 0.052 0.000 0.713 240 K HN 0.364 nan 8.250 nan 0.000 0.443 241 T N 1.389 116.040 114.554 0.163 0.000 2.652 241 T HA -0.154 4.207 4.350 0.017 0.000 0.267 241 T C 1.880 176.652 174.700 0.120 0.000 1.039 241 T CA 1.898 64.096 62.100 0.162 0.000 1.153 241 T CB -0.432 68.528 68.868 0.154 0.000 0.863 241 T HN 0.360 nan 8.240 nan 0.000 0.428 242 V N 0.719 120.680 119.914 0.078 0.000 2.427 242 V HA -0.146 3.985 4.120 0.017 0.000 0.248 242 V C 2.286 178.415 176.094 0.057 0.000 1.051 242 V CA 2.250 64.562 62.300 0.020 0.000 1.048 242 V CB -1.483 30.292 31.823 -0.079 0.000 0.666 242 V HN 0.429 nan 8.190 nan 0.000 0.456 243 T N 0.248 114.845 114.554 0.072 0.000 2.684 243 T HA -0.224 4.137 4.350 0.017 0.000 0.267 243 T C 2.011 176.764 174.700 0.087 0.000 1.036 243 T CA 2.327 64.467 62.100 0.066 0.000 1.148 243 T CB -0.359 68.548 68.868 0.066 0.000 0.863 243 T HN 0.648 nan 8.240 nan 0.000 0.436 244 Q N -0.396 119.482 119.800 0.129 0.000 2.084 244 Q HA -0.165 4.186 4.340 0.017 0.000 0.202 244 Q C 2.220 178.288 176.000 0.115 0.000 0.978 244 Q CA 1.583 57.481 55.803 0.158 0.000 0.844 244 Q CB -0.217 28.652 28.738 0.219 0.000 0.898 244 Q HN 0.655 nan 8.270 nan 0.000 0.426 245 H N 0.459 119.549 119.070 0.033 0.000 2.321 245 H HA -0.100 4.466 4.556 0.017 0.000 0.300 245 H C 2.200 177.528 175.328 -0.000 0.000 1.087 245 H CA 1.492 57.526 56.048 -0.024 0.000 1.319 245 H CB 0.319 30.025 29.762 -0.093 0.000 1.379 245 H HN 0.112 nan 8.280 nan 0.000 0.501 246 Q N 0.261 120.146 119.800 0.142 0.000 2.096 246 Q HA -0.157 4.193 4.340 0.017 0.000 0.204 246 Q C 2.650 178.752 176.000 0.169 0.000 0.982 246 Q CA 1.455 57.380 55.803 0.203 0.000 0.850 246 Q CB -0.413 28.424 28.738 0.163 0.000 0.901 246 Q HN 0.524 nan 8.270 nan 0.000 0.422 247 L N 0.027 121.303 121.223 0.088 0.000 2.046 247 L HA -0.190 4.160 4.340 0.017 0.000 0.208 247 L C 2.503 179.403 176.870 0.049 0.000 1.077 247 L CA 1.228 56.119 54.840 0.084 0.000 0.747 247 L CB -0.676 41.437 42.059 0.091 0.000 0.896 247 L HN 0.129 nan 8.230 nan 0.000 0.432 248 A N 0.729 123.531 122.820 -0.031 0.000 1.933 248 A HA -0.209 4.121 4.320 0.017 0.000 0.218 248 A C 2.244 179.717 177.584 -0.184 0.000 1.175 248 A CA 1.965 53.940 52.037 -0.102 0.000 0.628 248 A CB -0.317 18.576 19.000 -0.179 0.000 0.814 248 A HN 0.534 nan 8.150 nan 0.000 0.444 249 K N -2.927 117.309 120.400 -0.273 0.000 2.334 249 K HA 0.034 4.365 4.320 0.017 0.000 0.195 249 K C 1.470 177.781 176.600 -0.483 0.000 1.045 249 K CA 0.556 56.579 56.287 -0.440 0.000 1.004 249 K CB -0.086 32.033 32.500 -0.634 0.000 0.837 249 K HN 0.639 nan 8.250 nan 0.000 0.510 250 W N 2.162 123.422 121.300 -0.067 0.000 2.915 250 W HA 0.231 4.901 4.660 0.017 0.000 0.276 250 W C 0.298 176.823 176.519 0.010 0.000 1.215 250 W CA -0.541 56.778 57.345 -0.043 0.000 1.514 250 W CB 0.633 30.151 29.460 0.096 0.000 1.017 250 W HN -0.218 nan 8.180 nan 0.000 0.598 251 S N 2.039 117.866 115.700 0.212 0.000 2.568 251 S HA -0.053 4.428 4.470 0.017 0.000 0.282 251 S C 0.140 174.789 174.600 0.081 0.000 1.338 251 S CA -0.040 58.249 58.200 0.148 0.000 1.045 251 S CB 0.260 63.521 63.200 0.101 0.000 0.873 251 S HN 0.142 nan 8.310 nan 0.000 0.516 252 D N 0.846 121.284 120.400 0.063 0.000 2.688 252 D HA 0.358 5.009 4.640 0.017 0.000 0.228 252 D C -0.332 175.960 176.300 -0.013 0.000 1.116 252 D CA -0.363 53.649 54.000 0.020 0.000 1.023 252 D CB -0.346 40.458 40.800 0.007 0.000 1.100 252 D HN 0.395 nan 8.370 nan 0.000 0.487 253 A N 1.312 124.119 122.820 -0.023 0.000 2.343 253 A HA 0.359 4.689 4.320 0.017 0.000 0.308 253 A C 0.692 178.228 177.584 -0.081 0.000 1.092 253 A CA -0.725 51.287 52.037 -0.041 0.000 0.751 253 A CB 1.518 20.496 19.000 -0.037 0.000 1.203 253 A HN 0.090 nan 8.150 nan 0.000 0.452 254 Q N 0.336 120.080 119.800 -0.092 0.000 2.291 254 Q HA 0.115 4.465 4.340 0.017 0.000 0.205 254 Q C 0.088 175.903 176.000 -0.309 0.000 0.970 254 Q CA 1.304 56.993 55.803 -0.189 0.000 0.876 254 Q CB 0.116 28.718 28.738 -0.226 0.000 0.935 254 Q HN 0.533 nan 8.270 nan 0.000 0.455 255 V N -0.458 119.278 119.914 -0.296 0.000 2.971 255 V HA 0.454 4.585 4.120 0.017 0.000 0.309 255 V C -1.051 174.901 176.094 -0.238 0.000 1.130 255 V CA -0.989 61.080 62.300 -0.386 0.000 0.964 255 V CB 2.601 34.013 31.823 -0.685 0.000 1.029 255 V HN -0.248 nan 8.190 nan 0.000 0.427 256 V N 4.876 124.667 119.914 -0.205 0.000 2.487 256 V HA 0.550 4.680 4.120 0.017 0.000 0.298 256 V C -0.808 175.246 176.094 -0.067 0.000 1.028 256 V CA -0.544 61.699 62.300 -0.095 0.000 0.860 256 V CB 1.929 33.713 31.823 -0.065 0.000 0.991 256 V HN 0.599 nan 8.190 nan 0.000 0.427 257 I N 4.844 125.412 120.570 -0.003 0.000 2.354 257 I HA 0.355 4.536 4.170 0.017 0.000 0.286 257 I C -0.755 175.413 176.117 0.085 0.000 1.007 257 I CA -0.770 60.553 61.300 0.038 0.000 1.167 257 I CB 0.964 38.993 38.000 0.050 0.000 1.320 257 I HN 0.680 nan 8.210 nan 0.000 0.458 258 Y N 7.192 127.464 120.300 -0.046 0.000 2.342 258 Y HA 0.540 5.101 4.550 0.018 0.000 0.338 258 Y C -0.114 175.764 175.900 -0.038 0.000 0.965 258 Y CA -0.568 57.508 58.100 -0.040 0.000 1.159 258 Y CB 1.251 39.666 38.460 -0.076 0.000 1.157 258 Y HN 0.438 nan 8.280 nan 0.000 0.486 259 I N 6.681 126.935 120.570 -0.527 0.000 2.276 259 I HA 0.311 4.492 4.170 0.017 0.000 0.290 259 I C 0.428 176.139 176.117 -0.676 0.000 1.109 259 I CA -0.247 60.814 61.300 -0.399 0.000 1.229 259 I CB 0.499 38.325 38.000 -0.291 0.000 1.452 259 I HN 0.905 nan 8.210 nan 0.000 0.497 260 G N 5.539 114.088 108.800 -0.418 0.000 3.302 260 G HA2 0.474 4.444 3.960 0.017 0.000 0.338 260 G HA3 0.474 4.444 3.960 0.017 0.000 0.338 260 G C -0.535 174.471 174.900 0.176 0.000 1.405 260 G CA -0.297 44.807 45.100 0.006 0.000 1.090 260 G HN 0.690 nan 8.290 nan 0.000 0.482 261 C N 1.406 120.766 119.300 0.100 0.000 2.653 261 C HA 0.635 5.105 4.460 0.017 0.000 0.291 261 C C 1.140 176.192 174.990 0.104 0.000 1.064 261 C CA -0.953 58.108 59.018 0.071 0.000 1.469 261 C CB 0.206 27.949 27.740 0.005 0.000 1.861 261 C HN 1.155 nan 8.230 nan 0.000 0.434 262 G N 3.096 111.962 108.800 0.109 0.000 2.019 262 G HA2 -0.187 3.783 3.960 0.017 0.000 0.240 262 G HA3 -0.187 3.783 3.960 0.017 0.000 0.240 262 G C 0.775 175.724 174.900 0.080 0.000 0.699 262 G CA 0.526 45.680 45.100 0.089 0.000 1.045 262 G HN 0.852 nan 8.290 nan 0.000 0.365 263 E N 0.041 120.298 120.200 0.095 0.000 2.400 263 E HA 0.012 4.372 4.350 0.017 0.000 0.195 263 E C 1.350 177.907 176.600 -0.073 0.000 1.012 263 E CA 0.622 57.060 56.400 0.063 0.000 0.875 263 E CB 0.472 30.293 29.700 0.203 0.000 0.859 263 E HN 0.737 nan 8.360 nan 0.000 0.498 264 R N -0.328 120.137 120.500 -0.058 0.000 2.476 264 R HA 0.390 4.740 4.340 0.017 0.000 0.305 264 R C 1.063 177.349 176.300 -0.023 0.000 0.965 264 R CA -0.175 55.871 56.100 -0.089 0.000 0.867 264 R CB 1.415 31.637 30.300 -0.130 0.000 1.176 264 R HN -0.062 nan 8.270 nan 0.000 0.447 265 G N 2.620 111.407 108.800 -0.021 0.000 2.550 265 G HA2 -0.386 3.584 3.960 0.017 0.000 0.222 265 G HA3 -0.386 3.584 3.960 0.017 0.000 0.222 265 G C 0.909 175.814 174.900 0.009 0.000 1.113 265 G CA 1.603 46.703 45.100 -0.001 0.000 0.748 265 G HN 0.812 nan 8.290 nan 0.000 0.585 266 N N -0.699 118.004 118.700 0.005 0.000 2.280 266 N HA 0.172 4.923 4.740 0.017 0.000 0.192 266 N C 1.553 177.083 175.510 0.032 0.000 1.109 266 N CA 0.690 53.748 53.050 0.015 0.000 0.855 266 N CB 0.031 38.521 38.487 0.005 0.000 0.974 266 N HN 0.417 nan 8.380 nan 0.000 0.482 267 E N 0.426 120.652 120.200 0.043 0.000 2.051 267 E HA -0.219 4.141 4.350 0.017 0.000 0.192 267 E C 1.736 178.401 176.600 0.108 0.000 0.991 267 E CA 1.224 57.674 56.400 0.084 0.000 0.799 267 E CB -0.013 29.747 29.700 0.101 0.000 0.748 267 E HN 0.347 nan 8.360 nan 0.000 0.449 268 M N 0.225 119.877 119.600 0.087 0.000 2.213 268 M HA -0.129 4.362 4.480 0.017 0.000 0.263 268 M C 1.910 178.256 176.300 0.076 0.000 1.062 268 M CA 1.744 57.094 55.300 0.084 0.000 1.105 268 M CB -0.318 32.318 32.600 0.060 0.000 1.385 268 M HN 0.059 nan 8.290 nan 0.000 0.417 269 T N -0.133 114.456 114.554 0.058 0.000 2.777 269 T HA -0.126 4.235 4.350 0.017 0.000 0.266 269 T C 1.617 176.351 174.700 0.055 0.000 1.040 269 T CA 1.531 63.659 62.100 0.046 0.000 1.141 269 T CB -0.486 68.400 68.868 0.029 0.000 0.868 269 T HN 0.418 nan 8.240 nan 0.000 0.444 270 D N 0.840 121.277 120.400 0.062 0.000 2.117 270 D HA -0.069 4.582 4.640 0.017 0.000 0.197 270 D C 2.314 178.684 176.300 0.116 0.000 0.987 270 D CA 0.821 54.854 54.000 0.055 0.000 0.829 270 D CB -0.153 40.668 40.800 0.035 0.000 0.961 270 D HN 0.159 nan 8.370 nan 0.000 0.460 271 V N 1.316 121.356 119.914 0.211 0.000 2.255 271 V HA -0.243 3.888 4.120 0.017 0.000 0.247 271 V C 2.516 178.750 176.094 0.233 0.000 1.051 271 V CA 1.311 63.831 62.300 0.367 0.000 1.018 271 V CB -0.406 31.577 31.823 0.267 0.000 0.641 271 V HN 0.150 nan 8.190 nan 0.000 0.445 272 L N -0.604 120.694 121.223 0.124 0.000 2.217 272 L HA -0.015 4.335 4.340 0.017 0.000 0.211 272 L C 2.307 179.218 176.870 0.068 0.000 1.107 272 L CA 1.740 56.627 54.840 0.078 0.000 0.783 272 L CB -0.565 41.521 42.059 0.044 0.000 0.919 272 L HN 0.282 nan 8.230 nan 0.000 0.442 273 E N -0.553 119.684 120.200 0.063 0.000 2.102 273 E HA -0.071 4.289 4.350 0.017 0.000 0.190 273 E C 1.762 178.378 176.600 0.027 0.000 0.971 273 E CA 0.797 57.218 56.400 0.036 0.000 0.821 273 E CB 0.267 29.980 29.700 0.021 0.000 0.777 273 E HN 0.561 nan 8.360 nan 0.000 0.460 274 E N -0.011 120.206 120.200 0.028 0.000 2.152 274 E HA 0.041 4.402 4.350 0.017 0.000 0.195 274 E C 2.022 178.612 176.600 -0.017 0.000 0.934 274 E CA 0.000 56.380 56.400 -0.033 0.000 0.869 274 E CB -0.724 28.909 29.700 -0.113 0.000 0.842 274 E HN 0.137 nan 8.360 nan 0.000 0.472 275 F N 1.643 121.581 119.950 -0.021 0.000 2.135 275 F HA -0.181 4.356 4.527 0.017 0.000 0.300 275 F C -0.592 175.194 175.800 -0.025 0.000 1.074 275 F CA 1.574 59.560 58.000 -0.024 0.000 1.262 275 F CB -1.036 37.944 39.000 -0.033 0.000 1.013 275 F HN 0.164 nan 8.300 nan 0.000 0.489 276 P HA -0.084 nan 4.420 nan 0.000 0.242 276 P C 0.448 177.774 177.300 0.044 0.000 1.197 276 P CA 1.268 64.419 63.100 0.085 0.000 0.765 276 P CB 0.040 31.773 31.700 0.057 0.000 0.936 277 K N -1.348 119.066 120.400 0.024 0.000 2.367 277 K HA 0.174 4.504 4.320 0.017 0.000 0.195 277 K C 0.492 177.080 176.600 -0.019 0.000 1.060 277 K CA -0.057 56.227 56.287 -0.006 0.000 1.022 277 K CB 0.025 32.513 32.500 -0.021 0.000 0.894 277 K HN 0.086 nan 8.250 nan 0.000 0.540 278 L N 2.631 123.843 121.223 -0.018 0.000 2.525 278 L HA 0.023 4.374 4.340 0.017 0.000 0.278 278 L C 0.195 177.049 176.870 -0.025 0.000 1.218 278 L CA 0.124 54.950 54.840 -0.024 0.000 0.878 278 L CB 0.047 42.109 42.059 0.005 0.000 1.127 278 L HN -0.038 nan 8.230 nan 0.000 0.492 279 K N 1.791 122.160 120.400 -0.052 0.000 2.138 279 K HA 0.234 4.564 4.320 0.017 0.000 0.263 279 K C -0.804 175.708 176.600 -0.145 0.000 0.965 279 K CA -0.826 55.412 56.287 -0.081 0.000 0.868 279 K CB 1.571 34.026 32.500 -0.076 0.000 1.083 279 K HN 0.445 nan 8.250 nan 0.000 0.443 280 D N 3.743 124.044 120.400 -0.165 0.000 2.338 280 D HA 0.064 4.714 4.640 0.017 0.000 0.255 280 D C -1.318 174.805 176.300 -0.294 0.000 1.237 280 D CA -1.794 52.054 54.000 -0.253 0.000 0.883 280 D CB 0.977 41.656 40.800 -0.202 0.000 1.087 280 D HN 0.124 nan 8.370 nan 0.000 0.485 281 P HA -0.172 nan 4.420 nan 0.000 0.222 281 P C 0.498 177.595 177.300 -0.339 0.000 1.147 281 P CA 1.074 63.883 63.100 -0.485 0.000 0.790 281 P CB 0.198 31.250 31.700 -1.080 0.000 0.780 282 K N -0.375 119.806 120.400 -0.364 0.000 2.365 282 K HA 0.006 4.336 4.320 0.017 0.000 0.199 282 K C 1.607 178.143 176.600 -0.108 0.000 1.045 282 K CA 1.721 57.900 56.287 -0.179 0.000 0.962 282 K CB -0.383 32.013 32.500 -0.173 0.000 0.759 282 K HN 0.322 nan 8.250 nan 0.000 0.469 283 T N -5.191 109.292 114.554 -0.118 0.000 2.993 283 T HA 0.274 4.634 4.350 0.017 0.000 0.260 283 T C 1.437 176.101 174.700 -0.060 0.000 0.939 283 T CA 0.290 62.346 62.100 -0.074 0.000 0.886 283 T CB 0.974 69.799 68.868 -0.072 0.000 1.209 283 T HN 0.244 nan 8.240 nan 0.000 0.518 284 G N 1.909 110.664 108.800 -0.075 0.000 2.241 284 G HA2 -0.255 3.716 3.960 0.017 0.000 0.244 284 G HA3 -0.255 3.716 3.960 0.017 0.000 0.244 284 G C 0.090 174.958 174.900 -0.054 0.000 0.998 284 G CA 0.313 45.380 45.100 -0.055 0.000 0.621 284 G HN 0.711 nan 8.290 nan 0.000 0.519 285 K N 1.132 121.496 120.400 -0.059 0.000 2.127 285 K HA 0.549 4.880 4.320 0.017 0.000 0.240 285 K C -2.538 174.029 176.600 -0.054 0.000 1.024 285 K CA -1.843 54.416 56.287 -0.047 0.000 0.918 285 K CB 0.607 33.083 32.500 -0.040 0.000 1.108 285 K HN 0.037 nan 8.250 nan 0.000 0.485 286 P HA 0.013 nan 4.420 nan 0.000 0.275 286 P C 0.110 177.386 177.300 -0.041 0.000 1.227 286 P CA -0.270 62.812 63.100 -0.029 0.000 0.781 286 P CB 0.577 32.273 31.700 -0.006 0.000 0.906 287 L N 2.946 124.146 121.223 -0.038 0.000 2.191 287 L HA -0.132 4.218 4.340 0.017 0.000 0.212 287 L C 1.959 178.808 176.870 -0.035 0.000 1.103 287 L CA 1.935 56.742 54.840 -0.054 0.000 0.769 287 L CB -1.039 40.997 42.059 -0.039 0.000 0.908 287 L HN 0.332 nan 8.230 nan 0.000 0.438 288 M N -0.540 119.064 119.600 0.006 0.000 2.202 288 M HA -0.199 4.291 4.480 0.017 0.000 0.262 288 M C 1.878 178.162 176.300 -0.027 0.000 1.063 288 M CA 1.403 56.697 55.300 -0.009 0.000 1.097 288 M CB -0.497 32.114 32.600 0.018 0.000 1.382 288 M HN 0.262 nan 8.290 nan 0.000 0.413 289 E N -0.285 119.899 120.200 -0.027 0.000 2.516 289 E HA -0.106 4.254 4.350 0.017 0.000 0.199 289 E C 0.832 177.388 176.600 -0.074 0.000 1.069 289 E CA 0.364 56.748 56.400 -0.026 0.000 0.876 289 E CB -0.017 29.675 29.700 -0.014 0.000 0.843 289 E HN 0.566 nan 8.360 nan 0.000 0.530 290 R N -0.891 119.537 120.500 -0.120 0.000 2.569 290 R HA 0.217 4.567 4.340 0.017 0.000 0.422 290 R C -0.209 175.958 176.300 -0.221 0.000 0.980 290 R CA -0.194 55.779 56.100 -0.211 0.000 1.164 290 R CB 0.544 30.710 30.300 -0.223 0.000 1.520 290 R HN -0.179 nan 8.270 nan 0.000 0.567 291 T N 0.553 115.021 114.554 -0.144 0.000 2.916 291 T HA 0.568 4.928 4.350 0.017 0.000 0.292 291 T C -1.073 173.586 174.700 -0.068 0.000 1.055 291 T CA -0.554 61.473 62.100 -0.122 0.000 1.009 291 T CB 2.790 71.593 68.868 -0.108 0.000 1.118 291 T HN -0.051 nan 8.240 nan 0.000 0.497 292 V N 2.356 122.256 119.914 -0.022 0.000 2.668 292 V HA 0.453 4.583 4.120 0.017 0.000 0.304 292 V C -0.839 175.296 176.094 0.069 0.000 1.071 292 V CA -0.782 61.565 62.300 0.079 0.000 0.894 292 V CB 1.743 33.659 31.823 0.156 0.000 1.008 292 V HN 0.688 nan 8.190 nan 0.000 0.425 293 L N 5.218 126.474 121.223 0.056 0.000 2.334 293 L HA 0.650 5.001 4.340 0.017 0.000 0.275 293 L C -0.884 176.046 176.870 0.101 0.000 1.036 293 L CA -0.598 54.264 54.840 0.037 0.000 0.807 293 L CB 1.877 43.885 42.059 -0.085 0.000 1.231 293 L HN 0.500 nan 8.230 nan 0.000 0.438 294 I N 2.533 123.144 120.570 0.069 0.000 2.493 294 I HA 0.333 4.514 4.170 0.017 0.000 0.279 294 I C 0.028 176.157 176.117 0.021 0.000 1.045 294 I CA 0.067 61.405 61.300 0.063 0.000 1.106 294 I CB 1.730 39.755 38.000 0.042 0.000 1.216 294 I HN 0.578 nan 8.210 nan 0.000 0.459 295 A N 5.425 128.271 122.820 0.042 0.000 2.366 295 A HA 0.649 4.980 4.320 0.017 0.000 0.272 295 A C -0.361 177.244 177.584 0.035 0.000 1.135 295 A CA -0.332 51.730 52.037 0.041 0.000 0.804 295 A CB 0.092 19.119 19.000 0.045 0.000 1.064 295 A HN 0.620 nan 8.150 nan 0.000 0.499 296 N N 1.420 120.139 118.700 0.032 0.000 2.372 296 N HA 0.615 5.366 4.740 0.017 0.000 0.285 296 N C -0.153 175.389 175.510 0.053 0.000 1.008 296 N CA -0.204 52.870 53.050 0.041 0.000 0.880 296 N CB 1.999 40.509 38.487 0.038 0.000 1.239 296 N HN 0.799 nan 8.380 nan 0.000 0.484 297 T N -2.808 111.777 114.554 0.051 0.000 2.831 297 T HA 0.377 4.737 4.350 0.017 0.000 0.287 297 T C 0.874 175.601 174.700 0.045 0.000 1.070 297 T CA -0.578 61.551 62.100 0.049 0.000 1.010 297 T CB 1.515 70.409 68.868 0.043 0.000 1.264 297 T HN 0.121 nan 8.240 nan 0.000 0.532 298 S N -0.862 114.861 115.700 0.038 0.000 2.436 298 S HA 0.016 4.497 4.470 0.017 0.000 0.228 298 S C 1.722 176.340 174.600 0.029 0.000 1.014 298 S CA 0.884 59.104 58.200 0.033 0.000 0.950 298 S CB -0.842 62.374 63.200 0.028 0.000 0.784 298 S HN 0.729 nan 8.310 nan 0.000 0.504 299 N N -0.343 118.374 118.700 0.028 0.000 2.457 299 N HA 0.121 4.872 4.740 0.017 0.000 0.180 299 N C 0.084 175.610 175.510 0.028 0.000 1.050 299 N CA 0.181 53.246 53.050 0.025 0.000 0.906 299 N CB 0.060 38.561 38.487 0.023 0.000 0.968 299 N HN 0.386 nan 8.380 nan 0.000 0.445 300 M N 1.183 120.802 119.600 0.033 0.000 2.242 300 M HA 0.217 4.708 4.480 0.017 0.000 0.344 300 M C -2.264 174.058 176.300 0.036 0.000 1.140 300 M CA -1.689 53.633 55.300 0.036 0.000 1.160 300 M CB 0.860 33.485 32.600 0.041 0.000 1.491 300 M HN -0.185 nan 8.290 nan 0.000 0.459 301 P HA -0.057 nan 4.420 nan 0.000 0.268 301 P C 0.778 178.102 177.300 0.040 0.000 1.204 301 P CA 0.020 63.141 63.100 0.034 0.000 0.768 301 P CB 0.554 32.273 31.700 0.033 0.000 0.842 302 V N 4.224 124.158 119.914 0.034 0.000 2.311 302 V HA -0.391 3.740 4.120 0.017 0.000 0.256 302 V C 1.966 178.092 176.094 0.052 0.000 1.077 302 V CA 2.941 65.263 62.300 0.037 0.000 1.067 302 V CB -1.219 30.613 31.823 0.016 0.000 0.659 302 V HN 0.694 nan 8.190 nan 0.000 0.451 303 A N -0.194 122.651 122.820 0.041 0.000 1.849 303 A HA -0.189 4.141 4.320 0.017 0.000 0.217 303 A C 2.475 180.095 177.584 0.061 0.000 1.202 303 A CA 3.158 55.220 52.037 0.042 0.000 0.629 303 A CB -1.382 17.636 19.000 0.029 0.000 0.834 303 A HN 1.005 nan 8.150 nan 0.000 0.447 304 A N -0.825 122.029 122.820 0.058 0.000 1.873 304 A HA -0.106 4.225 4.320 0.017 0.000 0.215 304 A C 2.173 179.802 177.584 0.075 0.000 1.186 304 A CA 1.654 53.729 52.037 0.063 0.000 0.616 304 A CB -0.480 18.553 19.000 0.055 0.000 0.823 304 A HN 0.521 nan 8.150 nan 0.000 0.442 305 R N -0.199 120.349 120.500 0.080 0.000 2.119 305 R HA -0.186 4.164 4.340 0.017 0.000 0.246 305 R C 2.226 178.606 176.300 0.134 0.000 1.146 305 R CA 1.560 57.718 56.100 0.097 0.000 0.962 305 R CB -0.345 30.024 30.300 0.114 0.000 0.863 305 R HN 0.675 nan 8.270 nan 0.000 0.442 306 E N 0.212 120.517 120.200 0.176 0.000 2.209 306 E HA -0.170 4.191 4.350 0.017 0.000 0.196 306 E C 1.057 177.777 176.600 0.199 0.000 0.993 306 E CA 1.514 58.063 56.400 0.248 0.000 0.819 306 E CB 0.105 29.936 29.700 0.219 0.000 0.745 306 E HN 0.426 nan 8.360 nan 0.000 0.477 307 A N 0.093 123.008 122.820 0.159 0.000 2.382 307 A HA 0.086 4.416 4.320 0.017 0.000 0.228 307 A C 2.004 179.683 177.584 0.157 0.000 1.217 307 A CA 0.582 52.770 52.037 0.252 0.000 0.923 307 A CB 0.048 19.139 19.000 0.152 0.000 0.979 307 A HN 0.286 nan 8.150 nan 0.000 0.515 308 S N 1.178 116.889 115.700 0.018 0.000 2.402 308 S HA -0.175 4.306 4.470 0.017 0.000 0.229 308 S C 1.931 176.444 174.600 -0.144 0.000 1.021 308 S CA 1.155 59.331 58.200 -0.041 0.000 0.974 308 S CB -1.013 62.148 63.200 -0.065 0.000 0.800 308 S HN 0.821 nan 8.310 nan 0.000 0.484 309 I N -1.437 118.914 120.570 -0.365 0.000 2.226 309 I HA -0.147 4.034 4.170 0.017 0.000 0.245 309 I C 2.231 178.154 176.117 -0.323 0.000 1.100 309 I CA 1.397 62.356 61.300 -0.568 0.000 1.374 309 I CB -0.867 36.398 38.000 -1.225 0.000 1.057 309 I HN 0.087 nan 8.210 nan 0.000 0.413 310 Y N 2.339 122.641 120.300 0.003 0.000 2.165 310 Y HA -0.173 4.387 4.550 0.016 0.000 0.286 310 Y C 3.005 178.944 175.900 0.065 0.000 1.155 310 Y CA 2.011 60.156 58.100 0.075 0.000 1.164 310 Y CB -1.532 36.961 38.460 0.054 0.000 0.978 310 Y HN 0.174 nan 8.280 nan 0.000 0.513 311 T N -0.539 114.119 114.554 0.173 0.000 2.746 311 T HA -0.134 4.227 4.350 0.017 0.000 0.267 311 T C 2.263 177.003 174.700 0.067 0.000 1.039 311 T CA 1.430 63.589 62.100 0.099 0.000 1.142 311 T CB -0.890 68.013 68.868 0.058 0.000 0.866 311 T HN 0.593 nan 8.240 nan 0.000 0.444 312 G N 0.799 109.624 108.800 0.042 0.000 2.404 312 G HA2 -0.094 3.877 3.960 0.017 0.000 0.215 312 G HA3 -0.094 3.877 3.960 0.017 0.000 0.215 312 G C 1.559 176.503 174.900 0.072 0.000 1.174 312 G CA 0.285 45.409 45.100 0.040 0.000 0.780 312 G HN 0.484 nan 8.290 nan 0.000 0.537 313 I N 0.652 121.276 120.570 0.090 0.000 2.353 313 I HA -0.118 4.062 4.170 0.017 0.000 0.248 313 I C 2.868 179.034 176.117 0.082 0.000 1.119 313 I CA 1.329 62.672 61.300 0.072 0.000 1.417 313 I CB -0.029 37.990 38.000 0.031 0.000 1.078 313 I HN 0.116 nan 8.210 nan 0.000 0.421 314 T N 1.374 116.002 114.554 0.124 0.000 2.699 314 T HA -0.204 4.156 4.350 0.017 0.000 0.268 314 T C 1.804 176.562 174.700 0.097 0.000 1.036 314 T CA 1.867 64.038 62.100 0.119 0.000 1.147 314 T CB -0.295 68.679 68.868 0.177 0.000 0.862 314 T HN 0.332 nan 8.240 nan 0.000 0.446 315 I N 0.990 121.626 120.570 0.110 0.000 2.439 315 I HA -0.077 4.104 4.170 0.017 0.000 0.251 315 I C 2.891 179.187 176.117 0.298 0.000 1.139 315 I CA 0.709 62.109 61.300 0.167 0.000 1.438 315 I CB -0.527 37.564 38.000 0.153 0.000 1.085 315 I HN 0.191 nan 8.210 nan 0.000 0.427 316 A N 1.062 124.004 122.820 0.204 0.000 1.858 316 A HA -0.229 4.102 4.320 0.017 0.000 0.216 316 A C 2.197 179.868 177.584 0.146 0.000 1.190 316 A CA 1.708 53.853 52.037 0.181 0.000 0.617 316 A CB -0.621 18.423 19.000 0.075 0.000 0.827 316 A HN 0.408 nan 8.150 nan 0.000 0.443 317 E N -1.757 118.488 120.200 0.074 0.000 2.160 317 E HA -0.233 4.128 4.350 0.017 0.000 0.195 317 E C 1.825 178.422 176.600 -0.006 0.000 0.991 317 E CA 1.523 57.926 56.400 0.005 0.000 0.810 317 E CB -0.308 29.374 29.700 -0.031 0.000 0.742 317 E HN 0.807 nan 8.360 nan 0.000 0.466 318 Y N 0.042 120.271 120.300 -0.118 0.000 2.200 318 Y HA -0.197 4.363 4.550 0.017 0.000 0.290 318 Y C 1.662 177.407 175.900 -0.258 0.000 1.137 318 Y CA 1.385 59.345 58.100 -0.234 0.000 1.163 318 Y CB -0.224 38.065 38.460 -0.285 0.000 0.988 318 Y HN -0.063 nan 8.280 nan 0.000 0.518 319 F N 0.372 120.237 119.950 -0.141 0.000 2.206 319 F HA -0.054 4.483 4.527 0.017 0.000 0.298 319 F C 2.716 178.463 175.800 -0.088 0.000 1.090 319 F CA 1.583 59.487 58.000 -0.159 0.000 1.323 319 F CB -0.653 38.320 39.000 -0.044 0.000 1.028 319 F HN -0.053 nan 8.300 nan 0.000 0.492 320 R N 0.915 121.466 120.500 0.086 0.000 2.113 320 R HA -0.218 4.132 4.340 0.017 0.000 0.244 320 R C 1.549 177.778 176.300 -0.119 0.000 1.142 320 R CA 2.364 58.454 56.100 -0.016 0.000 0.953 320 R CB -0.653 29.619 30.300 -0.047 0.000 0.860 320 R HN 0.161 nan 8.270 nan 0.000 0.438 321 D N 0.527 120.823 120.400 -0.174 0.000 2.221 321 D HA -0.171 4.479 4.640 0.017 0.000 0.204 321 D C 1.798 177.941 176.300 -0.261 0.000 0.982 321 D CA 1.492 55.364 54.000 -0.213 0.000 0.857 321 D CB -0.168 40.495 40.800 -0.229 0.000 0.934 321 D HN 0.463 nan 8.370 nan 0.000 0.475 322 M N -1.231 118.176 119.600 -0.322 0.000 2.619 322 M HA 0.179 4.670 4.480 0.017 0.000 0.251 322 M C 1.239 177.297 176.300 -0.403 0.000 1.106 322 M CA 0.856 55.943 55.300 -0.356 0.000 1.086 322 M CB 0.467 32.834 32.600 -0.388 0.000 1.465 322 M HN 0.069 nan 8.290 nan 0.000 0.506 323 G N -0.366 108.239 108.800 -0.325 0.000 2.148 323 G HA2 -0.210 3.761 3.960 0.017 0.000 0.203 323 G HA3 -0.210 3.761 3.960 0.017 0.000 0.203 323 G C -0.395 174.297 174.900 -0.346 0.000 0.993 323 G CA -0.694 44.206 45.100 -0.333 0.000 0.661 323 G HN 0.350 nan 8.290 nan 0.000 0.518 324 Y N 1.355 121.604 120.300 -0.085 0.000 2.354 324 Y HA 0.535 5.095 4.550 0.017 0.000 0.322 324 Y C 0.636 176.492 175.900 -0.074 0.000 1.253 324 Y CA -1.167 56.893 58.100 -0.066 0.000 1.272 324 Y CB 0.795 39.233 38.460 -0.037 0.000 1.255 324 Y HN 0.040 nan 8.280 nan 0.000 0.500 325 D N 1.468 121.942 120.400 0.124 0.000 2.225 325 D HA 0.345 4.995 4.640 0.017 0.000 0.248 325 D C -0.861 175.451 176.300 0.020 0.000 1.096 325 D CA -0.006 54.011 54.000 0.028 0.000 0.863 325 D CB 1.953 42.745 40.800 -0.013 0.000 1.156 325 D HN 0.325 nan 8.370 nan 0.000 0.450 326 V N 0.023 119.936 119.914 -0.002 0.000 2.789 326 V HA 0.784 4.915 4.120 0.017 0.000 0.311 326 V C -1.380 174.704 176.094 -0.017 0.000 1.073 326 V CA -0.686 61.600 62.300 -0.022 0.000 0.921 326 V CB 1.881 33.702 31.823 -0.002 0.000 1.009 326 V HN 0.580 nan 8.190 nan 0.000 0.426 327 A N 5.938 128.747 122.820 -0.018 0.000 2.271 327 A HA 0.808 5.138 4.320 0.017 0.000 0.317 327 A C -0.954 176.648 177.584 0.030 0.000 1.245 327 A CA -0.544 51.504 52.037 0.017 0.000 0.857 327 A CB 1.129 20.151 19.000 0.036 0.000 1.175 327 A HN 1.424 nan 8.150 nan 0.000 0.512 328 L N 3.832 125.079 121.223 0.040 0.000 2.262 328 L HA 0.620 4.971 4.340 0.017 0.000 0.288 328 L C -0.453 176.457 176.870 0.067 0.000 1.035 328 L CA -0.048 54.818 54.840 0.043 0.000 0.820 328 L CB 0.615 42.690 42.059 0.026 0.000 1.204 328 L HN 0.721 nan 8.230 nan 0.000 0.424 329 M N 5.578 125.221 119.600 0.072 0.000 2.101 329 M HA 0.607 5.098 4.480 0.017 0.000 0.340 329 M C -0.317 175.911 176.300 -0.119 0.000 1.057 329 M CA -0.463 54.885 55.300 0.081 0.000 0.984 329 M CB 1.700 34.456 32.600 0.259 0.000 1.560 329 M HN 0.688 nan 8.290 nan 0.000 0.435 330 A N 2.102 124.859 122.820 -0.104 0.000 2.273 330 A HA 0.515 4.845 4.320 0.017 0.000 0.315 330 A C -0.462 177.032 177.584 -0.151 0.000 1.256 330 A CA -0.406 51.501 52.037 -0.217 0.000 0.851 330 A CB 0.463 19.340 19.000 -0.204 0.000 1.172 330 A HN 0.780 nan 8.150 nan 0.000 0.508 331 D N 1.758 122.025 120.400 -0.222 0.000 2.895 331 D HA 0.161 4.811 4.640 0.017 0.000 0.350 331 D C -0.127 176.194 176.300 0.035 0.000 1.389 331 D CA 0.210 54.198 54.000 -0.019 0.000 0.812 331 D CB 0.340 41.231 40.800 0.151 0.000 1.164 331 D HN 0.264 nan 8.370 nan 0.000 0.455 332 S N -0.362 115.326 115.700 -0.019 0.000 2.422 332 S HA 0.183 4.663 4.470 0.017 0.000 0.226 332 S C 1.260 175.922 174.600 0.104 0.000 1.242 332 S CA -0.291 57.936 58.200 0.046 0.000 1.231 332 S CB -0.090 63.099 63.200 -0.019 0.000 1.067 332 S HN 0.190 nan 8.310 nan 0.000 0.462 333 T N 1.721 116.358 114.554 0.140 0.000 2.544 333 T HA -0.199 4.161 4.350 0.017 0.000 0.264 333 T C 2.247 177.078 174.700 0.217 0.000 1.096 333 T CA 2.274 64.487 62.100 0.187 0.000 1.181 333 T CB -0.875 68.083 68.868 0.150 0.000 0.864 333 T HN 0.745 nan 8.240 nan 0.000 0.415 334 S N 2.412 118.222 115.700 0.183 0.000 2.348 334 S HA -0.141 4.340 4.470 0.017 0.000 0.221 334 S C 2.096 176.765 174.600 0.115 0.000 1.033 334 S CA 0.659 58.940 58.200 0.134 0.000 1.010 334 S CB -0.515 62.762 63.200 0.129 0.000 0.891 334 S HN 0.209 nan 8.310 nan 0.000 0.442 335 R N 0.335 120.910 120.500 0.125 0.000 2.226 335 R HA -0.077 4.273 4.340 0.017 0.000 0.246 335 R C 0.581 176.978 176.300 0.161 0.000 1.161 335 R CA 0.777 56.946 56.100 0.113 0.000 0.997 335 R CB -1.341 29.020 30.300 0.102 0.000 0.870 335 R HN 0.719 nan 8.270 nan 0.000 0.465 336 W N 1.787 123.075 121.300 -0.020 0.000 1.836 336 W HA 0.455 5.127 4.660 0.019 0.000 0.449 336 W C -0.771 175.732 176.519 -0.026 0.000 0.787 336 W CA -1.057 56.264 57.345 -0.041 0.000 1.729 336 W CB -0.234 29.177 29.460 -0.081 0.000 1.802 336 W HN 0.034 nan 8.180 nan 0.000 0.257 337 A N 3.623 126.336 122.820 -0.179 0.000 2.454 337 A HA 0.756 5.087 4.320 0.017 0.000 0.302 337 A C -1.350 176.112 177.584 -0.205 0.000 1.079 337 A CA -0.703 51.169 52.037 -0.275 0.000 0.731 337 A CB 1.924 20.841 19.000 -0.138 0.000 1.299 337 A HN 0.391 nan 8.150 nan 0.000 0.413 338 E N 0.155 120.226 120.200 -0.215 0.000 2.408 338 E HA 0.806 5.166 4.350 0.017 0.000 0.275 338 E C -0.836 175.708 176.600 -0.092 0.000 0.935 338 E CA 0.031 56.353 56.400 -0.129 0.000 0.775 338 E CB 2.055 31.678 29.700 -0.128 0.000 1.277 338 E HN 1.389 nan 8.360 nan 0.000 0.455 339 A N 3.056 125.842 122.820 -0.056 0.000 2.532 339 A HA 0.684 5.014 4.320 0.017 0.000 0.290 339 A C -1.468 176.100 177.584 -0.026 0.000 1.143 339 A CA -0.804 51.210 52.037 -0.038 0.000 0.728 339 A CB 1.073 20.056 19.000 -0.028 0.000 1.317 339 A HN 0.610 nan 8.150 nan 0.000 0.414 358 A N 1.349 124.093 122.820 -0.126 0.000 1.855 358 A HA -0.125 4.206 4.320 0.017 0.000 0.215 358 A C 1.477 179.000 177.584 -0.101 0.000 1.191 358 A CA 1.328 53.266 52.037 -0.165 0.000 0.613 358 A CB -1.062 17.760 19.000 -0.297 0.000 0.829 358 A HN 0.574 nan 8.150 nan 0.000 0.442 359 Y N -0.832 119.480 120.300 0.020 0.000 2.283 359 Y HA -0.112 4.440 4.550 0.002 0.000 0.285 359 Y C 0.999 176.919 175.900 0.033 0.000 1.176 359 Y CA 1.045 59.159 58.100 0.023 0.000 1.229 359 Y CB -0.484 37.984 38.460 0.013 0.000 0.975 359 Y HN 0.161 nan 8.280 nan 0.000 0.537 360 L N -1.164 120.155 121.223 0.161 0.000 3.100 360 L HA 0.444 4.794 4.340 0.017 0.000 0.259 360 L C 0.913 177.853 176.870 0.115 0.000 1.316 360 L CA 0.315 55.230 54.840 0.124 0.000 0.992 360 L CB 0.349 42.458 42.059 0.082 0.000 1.390 360 L HN 0.099 nan 8.230 nan 0.000 0.550 361 A N -1.412 121.481 122.820 0.122 0.000 1.999 361 A HA 0.073 4.403 4.320 0.017 0.000 0.190 361 A C 1.805 179.479 177.584 0.149 0.000 1.737 361 A CA 0.630 52.745 52.037 0.129 0.000 1.257 361 A CB 0.047 19.090 19.000 0.071 0.000 1.401 361 A HN 0.293 nan 8.150 nan 0.000 0.430 362 S N 0.974 116.751 115.700 0.128 0.000 2.595 362 S HA -0.103 4.377 4.470 0.017 0.000 0.235 362 S C 1.464 176.167 174.600 0.173 0.000 0.974 362 S CA 1.342 59.623 58.200 0.135 0.000 0.942 362 S CB -0.344 62.921 63.200 0.107 0.000 0.766 362 S HN 0.614 nan 8.310 nan 0.000 0.536 363 K N -0.052 120.468 120.400 0.200 0.000 2.393 363 K HA 0.330 4.661 4.320 0.017 0.000 0.193 363 K C 1.529 178.305 176.600 0.292 0.000 1.026 363 K CA 0.262 56.700 56.287 0.252 0.000 1.064 363 K CB -0.139 32.510 32.500 0.249 0.000 0.833 363 K HN 0.294 nan 8.250 nan 0.000 0.521 364 L N 0.178 121.566 121.223 0.274 0.000 2.316 364 L HA 0.412 4.762 4.340 0.017 0.000 0.207 364 L C 2.172 179.256 176.870 0.358 0.000 1.070 364 L CA 1.254 56.257 54.840 0.272 0.000 0.820 364 L CB -0.379 41.874 42.059 0.323 0.000 0.992 364 L HN 0.241 nan 8.230 nan 0.000 0.466 365 A N 0.244 123.239 122.820 0.291 0.000 1.865 365 A HA -0.215 4.115 4.320 0.017 0.000 0.217 365 A C 2.069 179.800 177.584 0.244 0.000 1.191 365 A CA 1.945 54.137 52.037 0.257 0.000 0.623 365 A CB -0.731 18.372 19.000 0.171 0.000 0.826 365 A HN 0.569 nan 8.150 nan 0.000 0.444 366 E N -0.155 120.177 120.200 0.220 0.000 2.274 366 E HA -0.163 4.197 4.350 0.017 0.000 0.194 366 E C 1.689 178.406 176.600 0.194 0.000 0.996 366 E CA 1.287 57.800 56.400 0.188 0.000 0.840 366 E CB -0.927 28.877 29.700 0.173 0.000 0.772 366 E HN 0.629 nan 8.360 nan 0.000 0.491 367 F N 1.013 121.019 119.950 0.094 0.000 2.113 367 F HA -0.156 4.381 4.527 0.017 0.000 0.297 367 F C 1.810 177.556 175.800 -0.090 0.000 1.103 367 F CA 1.245 59.218 58.000 -0.046 0.000 1.248 367 F CB -0.486 38.328 39.000 -0.309 0.000 0.999 367 F HN -0.136 nan 8.300 nan 0.000 0.475 368 Y N 0.979 121.149 120.300 -0.217 0.000 2.242 368 Y HA -0.119 4.441 4.550 0.016 0.000 0.291 368 Y C 2.522 178.309 175.900 -0.188 0.000 1.137 368 Y CA 1.569 59.502 58.100 -0.278 0.000 1.181 368 Y CB -0.815 37.642 38.460 -0.004 0.000 0.989 368 Y HN 0.127 nan 8.280 nan 0.000 0.527 369 E N 0.413 120.654 120.200 0.069 0.000 2.396 369 E HA -0.177 4.183 4.350 0.017 0.000 0.200 369 E C 1.662 178.262 176.600 -0.000 0.000 1.023 369 E CA 0.741 57.173 56.400 0.053 0.000 0.857 369 E CB -0.042 29.709 29.700 0.085 0.000 0.775 369 E HN 0.497 nan 8.360 nan 0.000 0.525 370 R N -0.273 120.173 120.500 -0.089 0.000 2.276 370 R HA 0.175 4.525 4.340 0.017 0.000 0.196 370 R C 0.831 177.040 176.300 -0.152 0.000 0.961 370 R CA 0.208 56.251 56.100 -0.096 0.000 1.024 370 R CB 0.288 30.528 30.300 -0.100 0.000 0.940 370 R HN -0.068 nan 8.270 nan 0.000 0.480 371 A N 1.161 123.873 122.820 -0.180 0.000 2.498 371 A HA 0.495 4.825 4.320 0.017 0.000 0.239 371 A C 0.438 177.949 177.584 -0.122 0.000 1.068 371 A CA 0.779 52.735 52.037 -0.135 0.000 0.766 371 A CB 0.301 19.262 19.000 -0.065 0.000 1.003 371 A HN 0.366 nan 8.150 nan 0.000 0.497 372 G N 0.517 109.228 108.800 -0.148 0.000 2.358 372 G HA2 0.423 4.394 3.960 0.017 0.000 0.301 372 G HA3 0.423 4.394 3.960 0.017 0.000 0.301 372 G C -1.015 173.760 174.900 -0.208 0.000 1.539 372 G CA -0.943 44.049 45.100 -0.180 0.000 0.893 372 G HN 0.880 nan 8.290 nan 0.000 0.636 373 R N -0.269 120.113 120.500 -0.198 0.000 2.297 373 R HA 0.705 5.055 4.340 0.017 0.000 0.308 373 R C 0.072 176.231 176.300 -0.234 0.000 1.029 373 R CA -0.439 55.546 56.100 -0.192 0.000 0.929 373 R CB 1.305 31.511 30.300 -0.157 0.000 1.046 373 R HN 1.083 nan 8.270 nan 0.000 0.461 374 V N 1.137 120.899 119.914 -0.253 0.000 3.007 374 V HA 0.525 4.655 4.120 0.017 0.000 0.311 374 V C -0.596 175.377 176.094 -0.202 0.000 1.120 374 V CA -1.049 61.083 62.300 -0.280 0.000 0.980 374 V CB 2.036 33.561 31.823 -0.496 0.000 1.033 374 V HN 0.407 nan 8.190 nan 0.000 0.429 375 V N 3.413 123.234 119.914 -0.154 0.000 2.488 375 V HA 0.420 4.551 4.120 0.017 0.000 0.277 375 V C 1.121 177.138 176.094 -0.128 0.000 1.046 375 V CA 0.657 62.816 62.300 -0.235 0.000 0.986 375 V CB 0.904 32.609 31.823 -0.198 0.000 0.989 375 V HN 1.232 nan 8.190 nan 0.000 0.475 376 T N 3.688 118.137 114.554 -0.176 0.000 2.874 376 T HA 0.602 4.963 4.350 0.017 0.000 0.281 376 T C 0.023 174.678 174.700 -0.074 0.000 0.994 376 T CA -0.806 61.236 62.100 -0.098 0.000 1.015 376 T CB 0.694 69.476 68.868 -0.144 0.000 1.028 376 T HN 0.337 nan 8.240 nan 0.000 0.523 377 L N 1.592 122.785 121.223 -0.051 0.000 2.506 377 L HA 0.517 4.867 4.340 0.017 0.000 0.281 377 L C 1.225 178.053 176.870 -0.069 0.000 1.228 377 L CA 0.597 55.404 54.840 -0.055 0.000 0.850 377 L CB -0.474 41.550 42.059 -0.058 0.000 1.110 377 L HN 1.248 nan 8.230 nan 0.000 0.496 378 G N 1.118 109.888 108.800 -0.050 0.000 2.359 378 G HA2 -0.019 3.951 3.960 0.017 0.000 0.314 378 G HA3 -0.019 3.951 3.960 0.017 0.000 0.314 378 G C -0.125 174.759 174.900 -0.028 0.000 1.364 378 G CA -0.183 44.889 45.100 -0.047 0.000 0.978 378 G HN 0.422 nan 8.290 nan 0.000 0.615 379 S N -0.059 115.629 115.700 -0.019 0.000 2.458 379 S HA 0.118 4.598 4.470 0.017 0.000 0.223 379 S C 0.825 175.431 174.600 0.010 0.000 1.019 379 S CA 1.042 59.240 58.200 -0.002 0.000 0.937 379 S CB -0.141 63.057 63.200 -0.003 0.000 0.788 379 S HN 0.868 nan 8.310 nan 0.000 0.511 380 D N 0.589 120.988 120.400 -0.001 0.000 2.304 380 D HA 0.014 4.665 4.640 0.017 0.000 0.247 380 D C -0.414 175.909 176.300 0.039 0.000 1.089 380 D CA -0.455 53.557 54.000 0.020 0.000 0.910 380 D CB 0.492 41.288 40.800 -0.006 0.000 1.199 380 D HN 0.227 nan 8.370 nan 0.000 0.426 381 Y N 1.371 121.651 120.300 -0.032 0.000 2.465 381 Y HA 0.223 4.784 4.550 0.017 0.000 0.331 381 Y C 0.132 176.006 175.900 -0.044 0.000 1.102 381 Y CA 0.155 58.236 58.100 -0.032 0.000 1.358 381 Y CB 0.514 38.960 38.460 -0.024 0.000 1.213 381 Y HN 0.461 nan 8.280 nan 0.000 0.525 382 R N 4.373 124.554 120.500 -0.532 0.000 2.536 382 R HA 0.633 4.984 4.340 0.017 0.000 0.269 382 R C -2.401 173.631 176.300 -0.448 0.000 1.113 382 R CA -0.651 55.236 56.100 -0.355 0.000 0.948 382 R CB 1.439 31.605 30.300 -0.223 0.000 1.237 382 R HN 0.555 nan 8.270 nan 0.000 0.441 383 V N 2.777 122.497 119.914 -0.324 0.000 2.656 383 V HA 0.879 5.009 4.120 0.017 0.000 0.307 383 V C 0.181 176.161 176.094 -0.191 0.000 1.051 383 V CA -0.385 61.757 62.300 -0.264 0.000 0.893 383 V CB 1.854 33.558 31.823 -0.198 0.000 0.999 383 V HN 0.935 nan 8.190 nan 0.000 0.426 384 G N 2.192 110.888 108.800 -0.174 0.000 2.725 384 G HA2 0.848 4.818 3.960 0.017 0.000 0.288 384 G HA3 0.848 4.818 3.960 0.017 0.000 0.288 384 G C -0.971 173.849 174.900 -0.133 0.000 1.399 384 G CA -0.150 44.869 45.100 -0.135 0.000 0.859 384 G HN 1.042 nan 8.290 nan 0.000 0.479 385 S N -1.969 113.673 115.700 -0.098 0.000 2.596 385 S HA 0.740 5.221 4.470 0.017 0.000 0.270 385 S C -1.605 172.949 174.600 -0.077 0.000 1.155 385 S CA -0.762 57.371 58.200 -0.112 0.000 0.827 385 S CB 1.964 65.095 63.200 -0.115 0.000 1.130 385 S HN 1.013 nan 8.310 nan 0.000 0.467 386 V N 2.090 121.949 119.914 -0.091 0.000 2.409 386 V HA 0.541 4.671 4.120 0.017 0.000 0.290 386 V C -0.453 175.601 176.094 -0.067 0.000 1.017 386 V CA -0.486 61.775 62.300 -0.065 0.000 0.841 386 V CB 1.446 33.228 31.823 -0.069 0.000 1.003 386 V HN 0.970 nan 8.190 nan 0.000 0.426 387 S N 3.972 119.649 115.700 -0.038 0.000 2.499 387 S HA 0.600 5.080 4.470 0.017 0.000 0.279 387 S C -0.164 174.452 174.600 0.026 0.000 1.219 387 S CA -0.541 57.652 58.200 -0.012 0.000 1.062 387 S CB 1.726 64.928 63.200 0.003 0.000 0.978 387 S HN 0.444 nan 8.310 nan 0.000 0.489 388 V N 4.586 124.530 119.914 0.050 0.000 2.394 388 V HA 0.429 4.559 4.120 0.017 0.000 0.282 388 V C -0.342 175.838 176.094 0.143 0.000 1.031 388 V CA -0.492 61.867 62.300 0.098 0.000 0.881 388 V CB 0.841 32.735 31.823 0.120 0.000 0.982 388 V HN 0.765 nan 8.190 nan 0.000 0.451 389 I N 4.400 125.060 120.570 0.150 0.000 2.405 389 I HA 0.502 4.682 4.170 0.017 0.000 0.280 389 I C 0.768 176.977 176.117 0.153 0.000 1.027 389 I CA -0.098 61.297 61.300 0.157 0.000 1.161 389 I CB 1.554 39.707 38.000 0.255 0.000 1.300 389 I HN 0.693 nan 8.210 nan 0.000 0.463 390 G N 4.940 113.838 108.800 0.164 0.000 2.329 390 G HA2 0.599 4.569 3.960 0.017 0.000 0.309 390 G HA3 0.599 4.569 3.960 0.017 0.000 0.309 390 G C 0.163 175.122 174.900 0.097 0.000 1.110 390 G CA -0.474 44.706 45.100 0.134 0.000 0.923 390 G HN 0.748 nan 8.290 nan 0.000 0.430 391 A N 1.972 124.833 122.820 0.069 0.000 2.548 391 A HA 0.402 4.733 4.320 0.017 0.000 0.247 391 A C 0.702 178.304 177.584 0.029 0.000 1.067 391 A CA 0.152 52.214 52.037 0.042 0.000 0.757 391 A CB 0.094 19.109 19.000 0.026 0.000 0.996 391 A HN 1.728 nan 8.150 nan 0.000 0.504 392 V N 1.591 121.514 119.914 0.015 0.000 2.250 392 V HA 0.566 4.697 4.120 0.017 0.000 0.268 392 V C -0.043 176.013 176.094 -0.064 0.000 1.043 392 V CA -0.340 61.946 62.300 -0.023 0.000 0.814 392 V CB 0.414 32.202 31.823 -0.057 0.000 1.072 392 V HN 0.601 nan 8.190 nan 0.000 0.451 393 S N 7.190 122.846 115.700 -0.074 0.000 2.528 393 S HA 0.524 5.004 4.470 0.017 0.000 0.303 393 S C -2.509 172.148 174.600 0.095 0.000 1.123 393 S CA -0.898 57.231 58.200 -0.119 0.000 1.138 393 S CB 1.225 64.032 63.200 -0.655 0.000 0.984 393 S HN 0.761 nan 8.310 nan 0.000 0.474 394 P HA 0.383 nan 4.420 nan 0.000 0.293 394 P C -2.908 174.537 177.300 0.240 0.000 1.300 394 P CA -2.003 61.196 63.100 0.164 0.000 0.792 394 P CB 0.184 31.951 31.700 0.111 0.000 0.925 395 P HA 0.094 nan 4.420 nan 0.000 0.267 395 P C 1.278 178.673 177.300 0.158 0.000 1.205 395 P CA 0.964 64.189 63.100 0.207 0.000 0.765 395 P CB 0.088 31.873 31.700 0.142 0.000 0.828 396 G N 2.917 111.809 108.800 0.153 0.000 4.236 396 G HA2 -0.206 3.765 3.960 0.017 0.000 0.222 396 G HA3 -0.206 3.765 3.960 0.017 0.000 0.222 396 G C 0.578 175.551 174.900 0.122 0.000 1.354 396 G CA 0.364 45.533 45.100 0.116 0.000 0.966 396 G HN 1.143 nan 8.290 nan 0.000 0.624 397 G N -0.468 108.414 108.800 0.137 0.000 4.504 397 G HA2 0.404 4.375 3.960 0.017 0.000 0.229 397 G HA3 0.404 4.375 3.960 0.017 0.000 0.229 397 G C -0.444 174.552 174.900 0.160 0.000 3.132 397 G CA 0.931 46.123 45.100 0.153 0.000 0.731 397 G HN 0.766 nan 8.290 nan 0.000 0.253 398 D N -0.087 120.411 120.400 0.163 0.000 2.676 398 D HA 0.208 4.858 4.640 0.017 0.000 0.239 398 D C 0.993 177.370 176.300 0.128 0.000 1.213 398 D CA -0.542 53.529 54.000 0.118 0.000 0.835 398 D CB -0.320 40.527 40.800 0.079 0.000 1.009 398 D HN 0.254 nan 8.370 nan 0.000 0.479 399 F N -0.438 119.535 119.950 0.039 0.000 2.765 399 F HA 0.161 4.699 4.527 0.017 0.000 0.302 399 F C 1.778 177.591 175.800 0.021 0.000 1.111 399 F CA 0.146 58.169 58.000 0.038 0.000 1.359 399 F CB 0.576 39.602 39.000 0.042 0.000 1.097 399 F HN 0.030 nan 8.300 nan 0.000 0.577 400 S N -0.484 115.321 115.700 0.175 0.000 2.506 400 S HA -0.026 4.455 4.470 0.017 0.000 0.230 400 S C 1.784 176.409 174.600 0.041 0.000 1.066 400 S CA 0.658 58.930 58.200 0.120 0.000 0.940 400 S CB 0.064 63.322 63.200 0.096 0.000 0.818 400 S HN 0.520 nan 8.310 nan 0.000 0.518 401 E N 0.848 121.057 120.200 0.015 0.000 2.378 401 E HA 0.189 4.550 4.350 0.017 0.000 0.200 401 E C -2.411 174.171 176.600 -0.030 0.000 0.882 401 E CA 0.067 56.462 56.400 -0.008 0.000 1.061 401 E CB -1.455 28.242 29.700 -0.004 0.000 1.049 401 E HN 0.321 nan 8.360 nan 0.000 0.494 402 P HA 0.243 nan 4.420 nan 0.000 0.298 402 P C 0.414 177.684 177.300 -0.050 0.000 1.314 402 P CA -0.603 62.460 63.100 -0.062 0.000 0.854 402 P CB 2.327 33.972 31.700 -0.090 0.000 1.019 403 V N 2.281 122.186 119.914 -0.015 0.000 4.032 403 V HA -0.234 3.896 4.120 0.017 0.000 0.231 403 V C 0.781 176.867 176.094 -0.014 0.000 0.429 403 V CA 2.103 64.442 62.300 0.065 0.000 0.934 403 V CB -1.462 30.460 31.823 0.164 0.000 1.004 403 V HN 0.533 nan 8.190 nan 0.000 1.283 404 V N -4.806 115.073 119.914 -0.058 0.000 3.426 404 V HA 0.247 4.378 4.120 0.017 0.000 0.271 404 V C 1.657 177.701 176.094 -0.082 0.000 1.530 404 V CA 0.719 62.948 62.300 -0.120 0.000 1.021 404 V CB 0.611 32.328 31.823 -0.178 0.000 0.824 404 V HN 0.410 nan 8.190 nan 0.000 0.432 405 Q N 1.722 121.494 119.800 -0.046 0.000 2.159 405 Q HA 0.133 4.483 4.340 0.017 0.000 0.194 405 Q C 1.988 177.969 176.000 -0.030 0.000 0.968 405 Q CA 1.695 57.475 55.803 -0.039 0.000 0.837 405 Q CB -0.390 28.332 28.738 -0.028 0.000 0.920 405 Q HN 0.722 nan 8.270 nan 0.000 0.485 406 N N 0.401 119.100 118.700 -0.002 0.000 2.171 406 N HA -0.071 4.679 4.740 0.017 0.000 0.184 406 N C 1.805 177.332 175.510 0.029 0.000 1.021 406 N CA 1.502 54.566 53.050 0.024 0.000 0.854 406 N CB -0.348 38.178 38.487 0.064 0.000 0.994 406 N HN 0.163 nan 8.380 nan 0.000 0.426 407 T N 2.231 116.812 114.554 0.045 0.000 2.737 407 T HA 0.009 4.369 4.350 0.017 0.000 0.265 407 T C 2.218 176.862 174.700 -0.094 0.000 1.038 407 T CA 0.601 62.719 62.100 0.031 0.000 1.144 407 T CB -0.283 68.652 68.868 0.112 0.000 0.866 407 T HN 0.053 nan 8.240 nan 0.000 0.434 408 L N 1.259 122.412 121.223 -0.116 0.000 2.265 408 L HA -0.052 4.298 4.340 0.017 0.000 0.215 408 L C 2.562 179.363 176.870 -0.115 0.000 1.117 408 L CA 1.153 55.889 54.840 -0.173 0.000 0.782 408 L CB -0.292 41.599 42.059 -0.280 0.000 0.914 408 L HN 0.306 nan 8.230 nan 0.000 0.441 409 R N -2.028 118.413 120.500 -0.097 0.000 2.317 409 R HA 0.079 4.430 4.340 0.017 0.000 0.208 409 R C 1.261 177.513 176.300 -0.079 0.000 0.914 409 R CA 0.366 56.416 56.100 -0.083 0.000 1.060 409 R CB -0.022 30.236 30.300 -0.070 0.000 1.015 409 R HN 0.149 nan 8.270 nan 0.000 0.498 410 V N 1.168 121.016 119.914 -0.110 0.000 3.048 410 V HA 0.033 4.163 4.120 0.017 0.000 0.241 410 V C 1.173 177.123 176.094 -0.240 0.000 1.129 410 V CA 0.443 62.660 62.300 -0.137 0.000 1.128 410 V CB 1.103 32.863 31.823 -0.104 0.000 0.849 410 V HN 0.286 nan 8.190 nan 0.000 0.475 411 V N -0.554 119.157 119.914 -0.338 0.000 2.963 411 V HA 0.282 4.413 4.120 0.017 0.000 0.306 411 V C 1.113 177.107 176.094 -0.167 0.000 1.077 411 V CA -0.056 62.038 62.300 -0.342 0.000 1.124 411 V CB 0.745 32.338 31.823 -0.383 0.000 0.987 411 V HN 0.192 nan 8.190 nan 0.000 0.487 412 K N 2.341 122.630 120.400 -0.186 0.000 2.361 412 K HA 0.385 4.716 4.320 0.017 0.000 0.194 412 K C -0.124 176.330 176.600 -0.244 0.000 1.032 412 K CA 0.435 56.570 56.287 -0.253 0.000 1.048 412 K CB 0.763 32.909 32.500 -0.590 0.000 0.842 412 K HN 0.645 nan 8.250 nan 0.000 0.526 413 V N 1.158 120.897 119.914 -0.291 0.000 2.760 413 V HA 0.438 4.568 4.120 0.017 0.000 0.309 413 V C -1.420 174.286 176.094 -0.647 0.000 1.077 413 V CA -1.091 60.939 62.300 -0.450 0.000 0.910 413 V CB 2.204 33.796 31.823 -0.386 0.000 1.008 413 V HN 0.057 nan 8.190 nan 0.000 0.424 414 F N 4.328 123.623 119.950 -1.091 0.000 2.579 414 F HA 0.656 5.194 4.527 0.019 0.000 0.325 414 F C -1.496 173.915 175.800 -0.648 0.000 1.162 414 F CA -0.848 56.616 58.000 -0.894 0.000 0.946 414 F CB 1.479 39.920 39.000 -0.933 0.000 1.211 414 F HN 0.473 nan 8.300 nan 0.000 0.447 415 W N 6.499 127.329 121.300 -0.784 0.000 2.288 415 W HA 0.586 5.257 4.660 0.019 0.000 0.325 415 W C -0.275 175.707 176.519 -0.895 0.000 1.019 415 W CA -1.474 55.477 57.345 -0.657 0.000 1.403 415 W CB 0.886 30.189 29.460 -0.262 0.000 1.226 415 W HN 0.774 nan 8.180 nan 0.000 0.391 416 A N 5.211 127.592 122.820 -0.730 0.000 2.671 416 A HA 0.367 4.698 4.320 0.017 0.000 0.306 416 A C 0.010 177.489 177.584 -0.175 0.000 1.473 416 A CA -0.406 51.304 52.037 -0.545 0.000 1.155 416 A CB -0.223 18.621 19.000 -0.259 0.000 1.123 416 A HN 0.406 nan 8.150 nan 0.000 0.545 417 L N 2.220 123.393 121.223 -0.084 0.000 2.499 417 L HA 0.212 4.562 4.340 0.017 0.000 0.273 417 L C 0.401 177.275 176.870 0.008 0.000 1.195 417 L CA 0.762 55.608 54.840 0.010 0.000 0.882 417 L CB 0.008 42.100 42.059 0.054 0.000 1.133 417 L HN 0.615 nan 8.230 nan 0.000 0.483 418 D N 1.864 122.266 120.400 0.003 0.000 2.620 418 D HA 0.383 5.033 4.640 0.017 0.000 0.252 418 D C 0.426 176.716 176.300 -0.017 0.000 1.207 418 D CA -0.353 53.625 54.000 -0.037 0.000 0.884 418 D CB 2.121 42.863 40.800 -0.097 0.000 1.262 418 D HN 0.554 nan 8.370 nan 0.000 0.552 419 A N 3.559 126.371 122.820 -0.013 0.000 2.015 419 A HA -0.132 4.198 4.320 0.017 0.000 0.219 419 A C 1.667 179.248 177.584 -0.005 0.000 1.163 419 A CA 1.415 53.462 52.037 0.016 0.000 0.646 419 A CB -0.111 18.902 19.000 0.022 0.000 0.806 419 A HN 0.643 nan 8.150 nan 0.000 0.448 420 D N -0.960 119.417 120.400 -0.040 0.000 2.144 420 D HA -0.106 4.544 4.640 0.017 0.000 0.200 420 D C 1.708 177.972 176.300 -0.060 0.000 0.978 420 D CA 0.686 54.657 54.000 -0.048 0.000 0.833 420 D CB -0.024 40.735 40.800 -0.069 0.000 0.961 420 D HN 0.206 nan 8.370 nan 0.000 0.470 421 L N 0.404 121.578 121.223 -0.082 0.000 2.083 421 L HA 0.028 4.378 4.340 0.017 0.000 0.209 421 L C 2.234 179.024 176.870 -0.132 0.000 1.083 421 L CA 1.562 56.346 54.840 -0.093 0.000 0.752 421 L CB -1.125 40.872 42.059 -0.104 0.000 0.899 421 L HN 0.075 nan 8.230 nan 0.000 0.433 422 A N -0.912 121.852 122.820 -0.093 0.000 1.898 422 A HA -0.202 4.129 4.320 0.017 0.000 0.216 422 A C 2.453 180.003 177.584 -0.056 0.000 1.181 422 A CA 1.468 53.446 52.037 -0.099 0.000 0.620 422 A CB -0.414 18.679 19.000 0.154 0.000 0.819 422 A HN 0.364 nan 8.150 nan 0.000 0.442 423 R N -0.625 119.873 120.500 -0.004 0.000 2.081 423 R HA -0.055 4.295 4.340 0.017 0.000 0.235 423 R C 2.076 178.373 176.300 -0.004 0.000 1.131 423 R CA 1.445 57.557 56.100 0.020 0.000 0.960 423 R CB -0.245 30.065 30.300 0.017 0.000 0.856 423 R HN 0.451 nan 8.270 nan 0.000 0.436 424 R N 0.533 121.012 120.500 -0.035 0.000 2.357 424 R HA 0.065 4.416 4.340 0.017 0.000 0.202 424 R C 0.121 176.387 176.300 -0.058 0.000 1.047 424 R CA 0.201 56.288 56.100 -0.022 0.000 1.034 424 R CB 0.009 30.310 30.300 0.001 0.000 0.875 424 R HN 0.131 nan 8.270 nan 0.000 0.473 425 R N 0.273 120.670 120.500 -0.172 0.000 3.651 425 R HA -0.185 4.165 4.340 0.017 0.000 0.292 425 R C -0.629 175.386 176.300 -0.476 0.000 1.161 425 R CA 0.638 56.566 56.100 -0.287 0.000 0.787 425 R CB -2.468 27.864 30.300 0.053 0.000 1.249 425 R HN 0.457 nan 8.270 nan 0.000 0.476 426 H N 0.324 119.016 119.070 -0.630 0.000 2.690 426 H HA 0.417 4.983 4.556 0.017 0.000 0.289 426 H C -0.717 174.289 175.328 -0.536 0.000 1.089 426 H CA -0.021 55.813 56.048 -0.357 0.000 1.299 426 H CB -0.061 29.637 29.762 -0.106 0.000 1.405 426 H HN 0.039 nan 8.280 nan 0.000 0.463 427 F N 5.625 125.564 119.950 -0.018 0.000 2.551 427 F HA 0.360 4.897 4.527 0.017 0.000 0.316 427 F C -2.048 173.740 175.800 -0.020 0.000 1.089 427 F CA -2.381 55.658 58.000 0.066 0.000 0.915 427 F CB 1.884 40.943 39.000 0.099 0.000 1.186 427 F HN 0.455 nan 8.300 nan 0.000 0.456 428 P HA 0.106 nan 4.420 nan 0.000 0.269 428 P C -0.799 176.715 177.300 0.356 0.000 1.209 428 P CA -0.279 63.021 63.100 0.332 0.000 0.776 428 P CB 0.696 32.500 31.700 0.173 0.000 0.876 429 A N 4.028 127.066 122.820 0.363 0.000 3.037 429 A HA 0.279 4.609 4.320 0.017 0.000 0.272 429 A C 0.095 177.783 177.584 0.173 0.000 1.723 429 A CA -0.024 52.152 52.037 0.231 0.000 1.413 429 A CB -1.358 17.746 19.000 0.173 0.000 1.112 429 A HN 0.448 nan 8.150 nan 0.000 0.606 430 I N 1.589 122.289 120.570 0.216 0.000 2.378 430 I HA 0.183 4.364 4.170 0.017 0.000 0.291 430 I C -0.087 176.120 176.117 0.150 0.000 0.992 430 I CA -0.765 60.625 61.300 0.150 0.000 1.154 430 I CB 1.670 39.785 38.000 0.191 0.000 1.315 430 I HN 0.446 nan 8.210 nan 0.000 0.448 431 N N 6.389 125.067 118.700 -0.037 0.000 2.406 431 N HA 0.010 4.761 4.740 0.017 0.000 0.251 431 N C 0.385 175.806 175.510 -0.149 0.000 1.069 431 N CA -0.392 52.520 53.050 -0.230 0.000 0.947 431 N CB 0.718 39.033 38.487 -0.287 0.000 1.111 431 N HN 0.640 nan 8.380 nan 0.000 0.497 432 W N 4.293 125.594 121.300 0.002 0.000 3.077 432 W HA 0.175 4.846 4.660 0.018 0.000 0.245 432 W C 0.209 176.827 176.519 0.165 0.000 1.316 432 W CA -0.336 57.120 57.345 0.184 0.000 1.537 432 W CB 0.136 29.636 29.460 0.066 0.000 1.131 432 W HN 0.298 nan 8.180 nan 0.000 0.695 433 L N 1.063 122.102 121.223 -0.306 0.000 2.537 433 L HA 0.149 4.499 4.340 0.017 0.000 0.224 433 L C 2.289 179.117 176.870 -0.071 0.000 1.065 433 L CA 1.874 56.614 54.840 -0.168 0.000 0.860 433 L CB -1.103 40.758 42.059 -0.329 0.000 1.086 433 L HN 0.285 nan 8.230 nan 0.000 0.482 434 T N -5.443 109.045 114.554 -0.109 0.000 3.001 434 T HA 0.199 4.559 4.350 0.017 0.000 0.251 434 T C 1.028 175.772 174.700 0.074 0.000 1.040 434 T CA -0.072 62.036 62.100 0.012 0.000 0.985 434 T CB 0.121 69.000 68.868 0.020 0.000 1.011 434 T HN -0.002 nan 8.240 nan 0.000 0.509 435 S N 1.746 117.317 115.700 -0.216 0.000 2.624 435 S HA 0.616 5.097 4.470 0.017 0.000 0.263 435 S C -0.704 173.722 174.600 -0.290 0.000 1.287 435 S CA -0.678 57.228 58.200 -0.490 0.000 0.990 435 S CB 0.196 62.636 63.200 -1.267 0.000 0.950 435 S HN 0.733 nan 8.310 nan 0.000 0.561 436 Y N -2.001 118.199 120.300 -0.167 0.000 2.641 436 Y HA 0.717 5.278 4.550 0.017 0.000 0.333 436 Y C -0.872 175.184 175.900 0.259 0.000 1.174 436 Y CA -1.019 57.195 58.100 0.190 0.000 1.057 436 Y CB 0.965 39.504 38.460 0.132 0.000 1.322 436 Y HN 0.515 nan 8.280 nan 0.000 0.457 437 S N 1.631 117.651 115.700 0.533 0.000 2.547 437 S HA 0.559 5.040 4.470 0.017 0.000 0.281 437 S C -0.834 173.918 174.600 0.253 0.000 1.118 437 S CA -0.819 57.572 58.200 0.318 0.000 0.947 437 S CB 1.092 64.544 63.200 0.421 0.000 1.053 437 S HN 0.840 nan 8.310 nan 0.000 0.482 438 L N 4.180 125.404 121.223 0.001 0.000 2.741 438 L HA 0.293 4.644 4.340 0.017 0.000 0.237 438 L C -0.164 176.645 176.870 -0.101 0.000 1.178 438 L CA 0.060 54.864 54.840 -0.060 0.000 0.973 438 L CB -0.210 41.762 42.059 -0.145 0.000 1.255 438 L HN 0.710 nan 8.230 nan 0.000 0.498 439 Y N -1.859 118.549 120.300 0.180 0.000 2.485 439 Y HA 0.097 4.658 4.550 0.018 0.000 0.260 439 Y C 1.965 177.984 175.900 0.198 0.000 1.173 439 Y CA -0.434 57.761 58.100 0.160 0.000 1.252 439 Y CB -0.385 38.160 38.460 0.142 0.000 1.123 439 Y HN -0.099 nan 8.280 nan 0.000 0.524 440 V N 0.110 120.226 119.914 0.336 0.000 2.287 440 V HA -0.301 3.830 4.120 0.017 0.000 0.248 440 V C 1.877 178.170 176.094 0.333 0.000 1.053 440 V CA 2.314 64.821 62.300 0.344 0.000 1.027 440 V CB -0.204 31.761 31.823 0.236 0.000 0.646 440 V HN 0.358 nan 8.190 nan 0.000 0.447 441 D N -0.123 120.428 120.400 0.251 0.000 2.194 441 D HA -0.018 4.632 4.640 0.017 0.000 0.204 441 D C 2.197 178.624 176.300 0.212 0.000 0.964 441 D CA 1.355 55.486 54.000 0.219 0.000 0.846 441 D CB -0.028 40.871 40.800 0.165 0.000 0.962 441 D HN 0.445 nan 8.370 nan 0.000 0.490 442 A N 0.893 123.851 122.820 0.229 0.000 1.969 442 A HA -0.116 4.215 4.320 0.017 0.000 0.218 442 A C 2.305 179.983 177.584 0.156 0.000 1.169 442 A CA 1.626 53.779 52.037 0.193 0.000 0.635 442 A CB -0.342 18.801 19.000 0.238 0.000 0.810 442 A HN 0.247 nan 8.150 nan 0.000 0.445 443 V N -1.854 118.173 119.914 0.187 0.000 3.644 443 V HA 0.039 4.169 4.120 0.017 0.000 0.267 443 V C 1.869 178.047 176.094 0.141 0.000 1.277 443 V CA 1.035 63.415 62.300 0.133 0.000 1.096 443 V CB -0.509 31.369 31.823 0.092 0.000 0.828 443 V HN 0.665 nan 8.190 nan 0.000 0.446 444 K N 1.240 121.730 120.400 0.151 0.000 2.103 444 K HA -0.289 4.042 4.320 0.017 0.000 0.207 444 K C 1.684 178.170 176.600 -0.190 0.000 1.048 444 K CA 2.401 58.693 56.287 0.008 0.000 0.930 444 K CB -0.619 32.022 32.500 0.234 0.000 0.716 444 K HN 0.500 nan 8.250 nan 0.000 0.444 445 D N 0.223 120.660 120.400 0.061 0.000 2.117 445 D HA -0.177 4.473 4.640 0.017 0.000 0.198 445 D C 1.687 178.034 176.300 0.078 0.000 0.982 445 D CA 1.092 55.167 54.000 0.125 0.000 0.828 445 D CB -0.181 40.709 40.800 0.150 0.000 0.967 445 D HN 0.464 nan 8.370 nan 0.000 0.464 446 W N 0.028 121.263 121.300 -0.108 0.000 2.318 446 W HA -0.211 4.460 4.660 0.018 0.000 0.313 446 W C 1.681 178.020 176.519 -0.299 0.000 1.221 446 W CA 1.749 58.968 57.345 -0.211 0.000 1.266 446 W CB -0.656 28.633 29.460 -0.286 0.000 1.150 446 W HN 0.101 nan 8.180 nan 0.000 0.496 447 W N -0.810 120.398 121.300 -0.153 0.000 2.358 447 W HA -0.226 4.444 4.660 0.017 0.000 0.303 447 W C 2.733 179.107 176.519 -0.241 0.000 1.208 447 W CA 1.913 59.022 57.345 -0.394 0.000 1.274 447 W CB -1.123 27.785 29.460 -0.920 0.000 1.138 447 W HN -0.058 nan 8.180 nan 0.000 0.515 448 H N -0.195 118.959 119.070 0.139 0.000 2.357 448 H HA -0.077 4.490 4.556 0.017 0.000 0.301 448 H C 1.908 177.224 175.328 -0.020 0.000 1.082 448 H CA 1.673 57.787 56.048 0.109 0.000 1.342 448 H CB -0.727 29.115 29.762 0.133 0.000 1.389 448 H HN 0.172 nan 8.280 nan 0.000 0.511 449 K N 0.610 121.019 120.400 0.014 0.000 2.026 449 K HA -0.134 4.197 4.320 0.017 0.000 0.208 449 K C 1.232 177.707 176.600 -0.208 0.000 1.048 449 K CA 2.004 58.229 56.287 -0.103 0.000 0.929 449 K CB 0.267 32.675 32.500 -0.153 0.000 0.713 449 K HN 0.290 nan 8.250 nan 0.000 0.439 450 N N -0.512 117.944 118.700 -0.406 0.000 2.591 450 N HA 0.048 4.799 4.740 0.017 0.000 0.200 450 N C 1.393 176.715 175.510 -0.314 0.000 1.040 450 N CA 0.371 53.162 53.050 -0.433 0.000 0.911 450 N CB -0.036 38.029 38.487 -0.704 0.000 1.259 450 N HN -0.028 nan 8.380 nan 0.000 0.438 451 I N 0.552 120.909 120.570 -0.355 0.000 2.252 451 I HA 0.004 4.185 4.170 0.017 0.000 0.245 451 I C 0.346 176.517 176.117 0.090 0.000 1.102 451 I CA 1.351 62.599 61.300 -0.087 0.000 1.385 451 I CB -0.982 37.087 38.000 0.116 0.000 1.064 451 I HN 0.278 nan 8.210 nan 0.000 0.414 452 D N -2.053 118.429 120.400 0.137 0.000 2.926 452 D HA 0.088 4.739 4.640 0.017 0.000 0.282 452 D C -2.568 173.875 176.300 0.239 0.000 1.201 452 D CA -0.589 53.517 54.000 0.176 0.000 0.735 452 D CB 1.566 42.501 40.800 0.226 0.000 1.257 452 D HN -0.270 nan 8.370 nan 0.000 0.428 453 P HA 0.238 nan 4.420 nan 0.000 0.259 453 P C 0.345 177.663 177.300 0.030 0.000 1.233 453 P CA 0.446 63.605 63.100 0.097 0.000 0.827 453 P CB 0.594 32.297 31.700 0.005 0.000 1.154 454 E N -2.123 118.165 120.200 0.147 0.000 2.548 454 E HA 0.040 4.401 4.350 0.017 0.000 0.206 454 E C 0.946 177.661 176.600 0.191 0.000 1.005 454 E CA -0.310 56.144 56.400 0.089 0.000 0.951 454 E CB -0.346 29.366 29.700 0.020 0.000 1.035 454 E HN 0.255 nan 8.360 nan 0.000 0.470 455 W N 2.727 124.152 121.300 0.208 0.000 2.317 455 W HA -0.308 4.362 4.660 0.017 0.000 0.318 455 W C 2.180 178.674 176.519 -0.041 0.000 1.227 455 W CA 2.543 59.905 57.345 0.028 0.000 1.269 455 W CB 0.099 29.553 29.460 -0.009 0.000 1.155 455 W HN -0.022 nan 8.180 nan 0.000 0.484 456 K N 0.558 121.111 120.400 0.255 0.000 2.025 456 K HA -0.091 4.239 4.320 0.017 0.000 0.207 456 K C 2.171 178.655 176.600 -0.194 0.000 1.049 456 K CA 2.195 58.396 56.287 -0.143 0.000 0.933 456 K CB -1.007 31.682 32.500 0.316 0.000 0.714 456 K HN 0.112 nan 8.250 nan 0.000 0.438 457 A N 0.749 123.537 122.820 -0.054 0.000 1.908 457 A HA -0.198 4.132 4.320 0.017 0.000 0.218 457 A C 2.239 179.723 177.584 -0.167 0.000 1.181 457 A CA 2.148 54.130 52.037 -0.092 0.000 0.627 457 A CB -0.583 18.382 19.000 -0.057 0.000 0.818 457 A HN 0.430 nan 8.150 nan 0.000 0.445 458 M N -0.714 118.756 119.600 -0.217 0.000 2.099 458 M HA -0.171 4.319 4.480 0.017 0.000 0.262 458 M C 2.327 178.389 176.300 -0.397 0.000 1.067 458 M CA 2.002 57.136 55.300 -0.277 0.000 1.124 458 M CB -0.421 32.021 32.600 -0.263 0.000 1.353 458 M HN 0.591 nan 8.290 nan 0.000 0.410 459 R N 0.520 120.633 120.500 -0.644 0.000 2.091 459 R HA -0.139 4.212 4.340 0.017 0.000 0.238 459 R C 1.394 177.526 176.300 -0.281 0.000 1.136 459 R CA 1.949 57.654 56.100 -0.660 0.000 0.959 459 R CB -1.122 28.524 30.300 -1.090 0.000 0.856 459 R HN 0.235 nan 8.270 nan 0.000 0.437 460 D N 0.671 120.911 120.400 -0.267 0.000 2.117 460 D HA -0.145 4.506 4.640 0.017 0.000 0.197 460 D C 1.677 177.911 176.300 -0.111 0.000 0.987 460 D CA 1.396 55.313 54.000 -0.137 0.000 0.829 460 D CB -0.205 40.528 40.800 -0.113 0.000 0.961 460 D HN 0.387 nan 8.370 nan 0.000 0.460 461 K N 0.407 120.720 120.400 -0.145 0.000 2.057 461 K HA -0.076 4.254 4.320 0.017 0.000 0.207 461 K C 1.921 178.416 176.600 -0.176 0.000 1.049 461 K CA 1.271 57.464 56.287 -0.157 0.000 0.931 461 K CB -0.016 32.382 32.500 -0.169 0.000 0.714 461 K HN 0.041 nan 8.250 nan 0.000 0.440 462 A N 0.645 123.379 122.820 -0.143 0.000 1.968 462 A HA -0.129 4.202 4.320 0.017 0.000 0.217 462 A C 2.003 179.530 177.584 -0.095 0.000 1.169 462 A CA 1.361 53.332 52.037 -0.110 0.000 0.638 462 A CB -0.418 18.568 19.000 -0.023 0.000 0.812 462 A HN 0.430 nan 8.150 nan 0.000 0.446 463 M N 0.391 119.982 119.600 -0.014 0.000 2.132 463 M HA 0.039 4.529 4.480 0.017 0.000 0.263 463 M C 2.108 178.372 176.300 -0.060 0.000 1.065 463 M CA 1.587 56.843 55.300 -0.075 0.000 1.122 463 M CB -0.714 31.895 32.600 0.015 0.000 1.365 463 M HN 0.349 nan 8.290 nan 0.000 0.411 464 A N -0.042 122.739 122.820 -0.065 0.000 1.940 464 A HA -0.140 4.190 4.320 0.017 0.000 0.219 464 A C 2.111 179.653 177.584 -0.069 0.000 1.176 464 A CA 1.892 53.895 52.037 -0.057 0.000 0.631 464 A CB -1.203 17.755 19.000 -0.070 0.000 0.814 464 A HN 0.607 nan 8.150 nan 0.000 0.446 465 L N -0.424 120.725 121.223 -0.124 0.000 2.109 465 L HA -0.002 4.349 4.340 0.017 0.000 0.207 465 L C 2.121 178.948 176.870 -0.072 0.000 1.086 465 L CA 1.510 56.272 54.840 -0.130 0.000 0.760 465 L CB -0.558 41.351 42.059 -0.249 0.000 0.910 465 L HN 0.363 nan 8.230 nan 0.000 0.437 466 L N -0.728 120.443 121.223 -0.086 0.000 2.083 466 L HA -0.173 4.177 4.340 0.017 0.000 0.209 466 L C 2.712 179.641 176.870 0.098 0.000 1.083 466 L CA 0.935 55.765 54.840 -0.016 0.000 0.752 466 L CB -0.711 41.278 42.059 -0.116 0.000 0.899 466 L HN 0.355 nan 8.230 nan 0.000 0.433 467 Q N 0.063 119.898 119.800 0.059 0.000 2.079 467 Q HA -0.216 4.134 4.340 0.017 0.000 0.200 467 Q C 2.145 178.170 176.000 0.043 0.000 0.974 467 Q CA 1.267 57.106 55.803 0.060 0.000 0.840 467 Q CB -0.184 28.577 28.738 0.037 0.000 0.898 467 Q HN 0.288 nan 8.270 nan 0.000 0.430 468 K N 1.712 122.127 120.400 0.025 0.000 2.002 468 K HA -0.197 4.134 4.320 0.017 0.000 0.209 468 K C 1.868 178.491 176.600 0.039 0.000 1.048 468 K CA 1.848 58.151 56.287 0.025 0.000 0.930 468 K CB -0.344 32.166 32.500 0.016 0.000 0.714 468 K HN 0.241 nan 8.250 nan 0.000 0.438 469 E N -0.178 120.050 120.200 0.047 0.000 2.086 469 E HA -0.266 4.095 4.350 0.017 0.000 0.200 469 E C 1.920 178.563 176.600 0.072 0.000 1.012 469 E CA 1.784 58.222 56.400 0.063 0.000 0.812 469 E CB -0.396 29.347 29.700 0.071 0.000 0.743 469 E HN 0.373 nan 8.360 nan 0.000 0.453 470 S N 0.111 115.864 115.700 0.088 0.000 2.356 470 S HA -0.247 4.233 4.470 0.017 0.000 0.223 470 S C 2.011 176.630 174.600 0.031 0.000 1.032 470 S CA 1.717 59.957 58.200 0.066 0.000 1.005 470 S CB -0.376 62.858 63.200 0.056 0.000 0.867 470 S HN 0.449 nan 8.310 nan 0.000 0.449 471 E N 0.316 120.532 120.200 0.027 0.000 2.049 471 E HA -0.171 4.189 4.350 0.017 0.000 0.198 471 E C 2.181 178.793 176.600 0.020 0.000 1.007 471 E CA 1.549 57.960 56.400 0.018 0.000 0.809 471 E CB -0.320 29.390 29.700 0.017 0.000 0.749 471 E HN 0.585 nan 8.360 nan 0.000 0.450 472 L N 0.390 121.629 121.223 0.028 0.000 2.079 472 L HA -0.250 4.100 4.340 0.017 0.000 0.210 472 L C 2.741 179.627 176.870 0.026 0.000 1.081 472 L CA 1.474 56.331 54.840 0.028 0.000 0.752 472 L CB -0.274 41.806 42.059 0.035 0.000 0.896 472 L HN 0.256 nan 8.230 nan 0.000 0.433 473 Q N -0.981 118.837 119.800 0.030 0.000 2.123 473 Q HA -0.204 4.147 4.340 0.017 0.000 0.199 473 Q C 2.113 178.122 176.000 0.015 0.000 0.966 473 Q CA 0.902 56.721 55.803 0.027 0.000 0.845 473 Q CB 0.037 28.797 28.738 0.035 0.000 0.907 473 Q HN 0.281 nan 8.270 nan 0.000 0.439 474 E N 1.212 121.417 120.200 0.009 0.000 2.012 474 E HA -0.172 4.188 4.350 0.017 0.000 0.197 474 E C 1.813 178.416 176.600 0.004 0.000 1.007 474 E CA 1.201 57.602 56.400 0.002 0.000 0.816 474 E CB -0.338 29.360 29.700 -0.002 0.000 0.762 474 E HN 0.325 nan 8.360 nan 0.000 0.451 475 I N 0.038 120.612 120.570 0.007 0.000 2.185 475 I HA -0.307 3.873 4.170 0.017 0.000 0.246 475 I C 2.362 178.484 176.117 0.009 0.000 1.088 475 I CA 1.058 62.363 61.300 0.008 0.000 1.347 475 I CB -0.268 37.738 38.000 0.010 0.000 1.041 475 I HN -0.008 nan 8.210 nan 0.000 0.415 476 V N 0.308 120.229 119.914 0.012 0.000 2.871 476 V HA -0.173 3.957 4.120 0.017 0.000 0.256 476 V C 2.514 178.614 176.094 0.010 0.000 1.082 476 V CA 1.297 63.605 62.300 0.012 0.000 1.105 476 V CB -0.687 31.146 31.823 0.017 0.000 0.713 476 V HN 0.363 nan 8.190 nan 0.000 0.473 477 R N -0.056 120.449 120.500 0.007 0.000 2.075 477 R HA -0.102 4.249 4.340 0.017 0.000 0.232 477 R C 2.186 178.488 176.300 0.003 0.000 1.126 477 R CA 1.647 57.749 56.100 0.004 0.000 0.963 477 R CB -0.177 30.123 30.300 0.001 0.000 0.858 477 R HN 0.448 nan 8.270 nan 0.000 0.435 478 I N -0.033 120.538 120.570 0.003 0.000 2.162 478 I HA -0.205 3.975 4.170 0.017 0.000 0.238 478 I C 2.040 178.159 176.117 0.003 0.000 1.076 478 I CA 1.137 62.439 61.300 0.002 0.000 1.353 478 I CB -0.032 37.969 38.000 0.001 0.000 1.063 478 I HN 0.099 nan 8.210 nan 0.000 0.408 479 V N -1.554 118.363 119.914 0.005 0.000 3.621 479 V HA 0.558 4.689 4.120 0.017 0.000 0.285 479 V C 0.780 176.878 176.094 0.007 0.000 1.346 479 V CA 0.054 62.357 62.300 0.005 0.000 1.104 479 V CB -0.934 30.892 31.823 0.006 0.000 0.913 479 V HN 0.539 nan 8.190 nan 0.000 0.432 480 G N 1.623 110.427 108.800 0.008 0.000 2.758 480 G HA2 -0.106 3.864 3.960 0.017 0.000 0.686 480 G HA3 -0.106 3.864 3.960 0.017 0.000 0.686 480 G C -1.499 173.408 174.900 0.011 0.000 1.389 480 G CA -0.079 45.026 45.100 0.009 0.000 0.845 480 G HN 0.360 nan 8.290 nan 0.000 0.572 481 P HA 0.183 nan 4.420 nan 0.000 0.257 481 P C 0.585 177.893 177.300 0.014 0.000 1.241 481 P CA 0.728 63.837 63.100 0.015 0.000 0.816 481 P CB 0.452 32.162 31.700 0.017 0.000 1.150 482 D N 0.689 121.096 120.400 0.012 0.000 2.289 482 D HA 0.033 4.683 4.640 0.017 0.000 0.207 482 D C 1.476 177.783 176.300 0.011 0.000 0.966 482 D CA 0.701 54.708 54.000 0.011 0.000 0.868 482 D CB 0.062 40.868 40.800 0.010 0.000 0.943 482 D HN 0.144 nan 8.370 nan 0.000 0.514 483 A N 0.484 123.310 122.820 0.010 0.000 2.462 483 A HA 0.159 4.489 4.320 0.017 0.000 0.261 483 A C 0.457 178.047 177.584 0.010 0.000 1.323 483 A CA -0.309 51.734 52.037 0.009 0.000 0.913 483 A CB -0.133 18.872 19.000 0.008 0.000 1.028 483 A HN 0.014 nan 8.150 nan 0.000 0.511 484 L N 1.468 122.699 121.223 0.012 0.000 2.360 484 L HA 0.389 4.740 4.340 0.017 0.000 0.276 484 L C -2.201 174.676 176.870 0.013 0.000 1.121 484 L CA -1.846 53.003 54.840 0.015 0.000 0.845 484 L CB 0.523 42.593 42.059 0.018 0.000 1.143 484 L HN 0.086 nan 8.230 nan 0.000 0.452 485 P HA 0.151 nan 4.420 nan 0.000 0.274 485 P C 0.504 177.810 177.300 0.010 0.000 1.246 485 P CA -0.448 62.657 63.100 0.008 0.000 0.795 485 P CB 0.625 32.329 31.700 0.007 0.000 1.006 486 E N 0.888 121.090 120.200 0.003 0.000 2.058 486 E HA -0.239 4.121 4.350 0.017 0.000 0.194 486 E C 1.886 178.489 176.600 0.005 0.000 0.997 486 E CA 1.345 57.746 56.400 0.002 0.000 0.801 486 E CB -0.253 29.440 29.700 -0.011 0.000 0.746 486 E HN 0.433 nan 8.360 nan 0.000 0.450 487 R N 0.906 121.407 120.500 0.001 0.000 2.103 487 R HA -0.176 4.175 4.340 0.017 0.000 0.242 487 R C 1.937 178.253 176.300 0.026 0.000 1.142 487 R CA 1.606 57.708 56.100 0.003 0.000 0.960 487 R CB 0.051 30.351 30.300 0.000 0.000 0.858 487 R HN 0.072 nan 8.270 nan 0.000 0.439 488 E N 0.446 120.663 120.200 0.028 0.000 2.107 488 E HA -0.141 4.219 4.350 0.017 0.000 0.191 488 E C 2.137 178.765 176.600 0.046 0.000 0.982 488 E CA 0.930 57.354 56.400 0.040 0.000 0.809 488 E CB -0.173 29.546 29.700 0.031 0.000 0.756 488 E HN 0.453 nan 8.360 nan 0.000 0.459 489 R N 0.889 121.411 120.500 0.037 0.000 2.120 489 R HA -0.039 4.311 4.340 0.017 0.000 0.234 489 R C 2.316 178.651 176.300 0.058 0.000 1.123 489 R CA 1.196 57.321 56.100 0.042 0.000 0.975 489 R CB -0.318 30.002 30.300 0.033 0.000 0.866 489 R HN 0.105 nan 8.270 nan 0.000 0.446 490 A N 1.041 123.894 122.820 0.055 0.000 1.930 490 A HA -0.090 4.241 4.320 0.017 0.000 0.217 490 A C 2.107 179.763 177.584 0.121 0.000 1.175 490 A CA 0.991 53.071 52.037 0.070 0.000 0.627 490 A CB -0.324 18.688 19.000 0.020 0.000 0.815 490 A HN 0.163 nan 8.150 nan 0.000 0.443 491 I N -0.326 120.319 120.570 0.125 0.000 2.226 491 I HA -0.248 3.933 4.170 0.017 0.000 0.245 491 I C 2.298 178.491 176.117 0.127 0.000 1.100 491 I CA 1.063 62.467 61.300 0.174 0.000 1.374 491 I CB -0.226 37.858 38.000 0.139 0.000 1.057 491 I HN 0.287 nan 8.210 nan 0.000 0.413 492 L N -0.145 121.133 121.223 0.091 0.000 2.093 492 L HA -0.213 4.137 4.340 0.017 0.000 0.208 492 L C 2.478 179.390 176.870 0.071 0.000 1.085 492 L CA 0.807 55.690 54.840 0.070 0.000 0.755 492 L CB -0.454 41.639 42.059 0.058 0.000 0.904 492 L HN 0.350 nan 8.230 nan 0.000 0.435 493 L N -0.237 121.040 121.223 0.089 0.000 2.005 493 L HA -0.161 4.189 4.340 0.017 0.000 0.207 493 L C 2.515 179.448 176.870 0.105 0.000 1.072 493 L CA 1.725 56.621 54.840 0.094 0.000 0.744 493 L CB -0.253 41.878 42.059 0.120 0.000 0.895 493 L HN 0.072 nan 8.230 nan 0.000 0.433 494 V N 0.516 120.530 119.914 0.166 0.000 2.427 494 V HA -0.215 3.916 4.120 0.017 0.000 0.248 494 V C 2.952 179.092 176.094 0.076 0.000 1.051 494 V CA 1.423 63.835 62.300 0.187 0.000 1.048 494 V CB -1.181 30.866 31.823 0.373 0.000 0.666 494 V HN 0.551 nan 8.190 nan 0.000 0.456 495 A N 0.325 123.175 122.820 0.051 0.000 1.933 495 A HA -0.265 4.065 4.320 0.017 0.000 0.218 495 A C 2.432 179.984 177.584 -0.053 0.000 1.175 495 A CA 2.112 54.134 52.037 -0.025 0.000 0.628 495 A CB -0.566 18.428 19.000 -0.010 0.000 0.814 495 A HN 0.518 nan 8.150 nan 0.000 0.444 496 R N -0.829 119.663 120.500 -0.013 0.000 2.092 496 R HA -0.052 4.298 4.340 0.017 0.000 0.231 496 R C 2.046 178.321 176.300 -0.041 0.000 1.119 496 R CA 1.642 57.730 56.100 -0.020 0.000 0.970 496 R CB -0.325 29.980 30.300 0.008 0.000 0.864 496 R HN 0.538 nan 8.270 nan 0.000 0.440 497 M N 0.501 120.077 119.600 -0.040 0.000 2.159 497 M HA -0.179 4.312 4.480 0.017 0.000 0.263 497 M C 2.222 178.483 176.300 -0.065 0.000 1.063 497 M CA 1.540 56.799 55.300 -0.068 0.000 1.110 497 M CB -0.226 32.308 32.600 -0.109 0.000 1.374 497 M HN 0.203 nan 8.290 nan 0.000 0.411 498 L N -0.333 120.848 121.223 -0.071 0.000 2.012 498 L HA -0.251 4.100 4.340 0.017 0.000 0.210 498 L C 2.703 179.507 176.870 -0.111 0.000 1.073 498 L CA 1.575 56.362 54.840 -0.088 0.000 0.748 498 L CB -0.451 41.514 42.059 -0.155 0.000 0.891 498 L HN 0.270 nan 8.230 nan 0.000 0.431 499 R N -0.325 120.068 120.500 -0.179 0.000 2.080 499 R HA -0.188 4.162 4.340 0.017 0.000 0.236 499 R C 2.199 178.433 176.300 -0.111 0.000 1.137 499 R CA 1.804 57.787 56.100 -0.196 0.000 0.943 499 R CB -0.257 29.924 30.300 -0.200 0.000 0.846 499 R HN 0.456 nan 8.270 nan 0.000 0.431 500 E N -0.027 120.122 120.200 -0.085 0.000 2.051 500 E HA -0.120 4.240 4.350 0.017 0.000 0.189 500 E C 1.566 178.110 176.600 -0.093 0.000 0.979 500 E CA 1.085 57.435 56.400 -0.083 0.000 0.803 500 E CB 0.056 29.728 29.700 -0.046 0.000 0.761 500 E HN 0.319 nan 8.360 nan 0.000 0.451 501 D N -0.223 120.134 120.400 -0.072 0.000 2.103 501 D HA -0.142 4.509 4.640 0.017 0.000 0.199 501 D C 1.577 177.838 176.300 -0.066 0.000 0.978 501 D CA 1.192 55.146 54.000 -0.077 0.000 0.829 501 D CB -0.211 40.559 40.800 -0.051 0.000 0.981 501 D HN 0.165 nan 8.370 nan 0.000 0.464 502 Y N -0.183 120.039 120.300 -0.130 0.000 2.422 502 Y HA 0.101 4.661 4.550 0.017 0.000 0.291 502 Y C 2.012 177.864 175.900 -0.079 0.000 1.144 502 Y CA 0.122 58.162 58.100 -0.101 0.000 1.208 502 Y CB 0.008 38.434 38.460 -0.056 0.000 1.195 502 Y HN -0.211 nan 8.280 nan 0.000 0.535 503 L N 0.735 122.007 121.223 0.082 0.000 2.046 503 L HA -0.143 4.208 4.340 0.017 0.000 0.208 503 L C 0.592 177.410 176.870 -0.087 0.000 1.077 503 L CA 1.560 56.428 54.840 0.046 0.000 0.747 503 L CB -0.720 41.321 42.059 -0.030 0.000 0.896 503 L HN 0.192 nan 8.230 nan 0.000 0.432 504 Q N -0.018 119.634 119.800 -0.246 0.000 2.286 504 Q HA 0.325 4.675 4.340 0.017 0.000 0.257 504 Q C -0.355 175.532 176.000 -0.187 0.000 0.941 504 Q CA 0.145 55.765 55.803 -0.305 0.000 0.912 504 Q CB 1.053 29.582 28.738 -0.348 0.000 1.192 504 Q HN 0.186 nan 8.270 nan 0.000 0.410 505 Q N 1.715 121.451 119.800 -0.106 0.000 2.315 505 Q HA 0.173 4.523 4.340 0.017 0.000 0.273 505 Q C -1.796 174.206 176.000 0.003 0.000 1.053 505 Q CA -0.630 55.103 55.803 -0.117 0.000 0.817 505 Q CB 1.715 30.359 28.738 -0.156 0.000 1.326 505 Q HN 0.464 nan 8.270 nan 0.000 0.423 506 D N 2.641 123.057 120.400 0.027 0.000 2.428 506 D HA 0.317 4.967 4.640 0.017 0.000 0.221 506 D C 0.374 176.733 176.300 0.099 0.000 1.123 506 D CA 0.063 54.157 54.000 0.156 0.000 0.869 506 D CB 1.424 42.400 40.800 0.293 0.000 1.032 506 D HN 0.688 nan 8.370 nan 0.000 0.506 507 A N 3.499 126.335 122.820 0.026 0.000 2.070 507 A HA -0.131 4.199 4.320 0.017 0.000 0.220 507 A C 1.422 178.845 177.584 -0.269 0.000 1.159 507 A CA 0.828 52.762 52.037 -0.171 0.000 0.656 507 A CB -0.511 18.282 19.000 -0.344 0.000 0.800 507 A HN 0.584 nan 8.150 nan 0.000 0.453 508 F N -0.305 119.667 119.950 0.037 0.000 2.797 508 F HA 0.191 4.728 4.527 0.017 0.000 0.302 508 F C 0.621 176.450 175.800 0.048 0.000 1.130 508 F CA -0.073 57.944 58.000 0.029 0.000 1.387 508 F CB -0.028 38.967 39.000 -0.008 0.000 1.107 508 F HN 0.190 nan 8.300 nan 0.000 0.577 509 D N 0.127 120.650 120.400 0.204 0.000 2.198 509 D HA 0.093 4.743 4.640 0.017 0.000 0.247 509 D C 1.147 177.530 176.300 0.138 0.000 1.010 509 D CA -0.325 53.782 54.000 0.178 0.000 0.880 509 D CB 1.113 42.074 40.800 0.268 0.000 1.209 509 D HN 0.280 nan 8.370 nan 0.000 0.451 510 E N 1.919 122.190 120.200 0.118 0.000 2.208 510 E HA -0.098 4.262 4.350 0.017 0.000 0.193 510 E C 0.816 177.474 176.600 0.097 0.000 0.988 510 E CA 0.702 57.166 56.400 0.107 0.000 0.828 510 E CB 0.162 29.913 29.700 0.086 0.000 0.763 510 E HN 0.317 nan 8.360 nan 0.000 0.478 511 V N 1.224 121.201 119.914 0.105 0.000 2.426 511 V HA -0.109 4.022 4.120 0.017 0.000 0.242 511 V C 1.748 177.848 176.094 0.010 0.000 1.036 511 V CA 1.703 64.045 62.300 0.071 0.000 1.044 511 V CB -0.199 31.683 31.823 0.098 0.000 0.688 511 V HN 0.222 nan 8.190 nan 0.000 0.462 512 D N -0.484 119.944 120.400 0.046 0.000 2.349 512 D HA -0.079 4.571 4.640 0.017 0.000 0.224 512 D C 2.009 178.241 176.300 -0.113 0.000 1.029 512 D CA 0.788 54.747 54.000 -0.069 0.000 0.879 512 D CB 0.147 40.890 40.800 -0.095 0.000 0.906 512 D HN 0.286 nan 8.370 nan 0.000 0.528 513 T N -1.225 113.280 114.554 -0.081 0.000 3.007 513 T HA -0.119 4.241 4.350 0.017 0.000 0.270 513 T C -0.205 174.246 174.700 -0.415 0.000 1.107 513 T CA 0.591 62.616 62.100 -0.126 0.000 1.118 513 T CB -0.159 68.741 68.868 0.053 0.000 0.889 513 T HN 0.184 nan 8.240 nan 0.000 0.506 514 Y N -0.092 119.801 120.300 -0.677 0.000 2.433 514 Y HA 0.508 5.069 4.550 0.017 0.000 0.337 514 Y C -1.309 174.303 175.900 -0.479 0.000 1.026 514 Y CA -1.994 55.574 58.100 -0.886 0.000 1.037 514 Y CB 1.422 38.916 38.460 -1.610 0.000 1.245 514 Y HN -0.052 nan 8.280 nan 0.000 0.443 515 C N 10.017 128.766 119.300 -0.918 0.000 2.294 515 C HA 0.605 5.075 4.460 0.017 0.000 0.319 515 C C -2.549 172.014 174.990 -0.712 0.000 1.164 515 C CA -2.372 56.272 59.018 -0.624 0.000 1.497 515 C CB -0.242 27.235 27.740 -0.437 0.000 2.061 515 C HN 0.659 nan 8.230 nan 0.000 0.438 516 P HA 0.185 nan 4.420 nan 0.000 0.269 516 P C -2.005 175.258 177.300 -0.062 0.000 1.215 516 P CA -0.874 62.086 63.100 -0.233 0.000 0.780 516 P CB 0.313 32.028 31.700 0.025 0.000 0.898 517 P HA -0.258 nan 4.420 nan 0.000 0.217 517 P C 1.478 178.929 177.300 0.251 0.000 1.158 517 P CA 1.712 64.952 63.100 0.233 0.000 0.887 517 P CB -0.104 31.600 31.700 0.007 0.000 0.792 518 E N -0.250 120.024 120.200 0.122 0.000 2.110 518 E HA -0.252 4.108 4.350 0.017 0.000 0.193 518 E C 2.063 178.723 176.600 0.100 0.000 0.988 518 E CA 1.224 57.687 56.400 0.105 0.000 0.804 518 E CB -0.199 29.533 29.700 0.053 0.000 0.745 518 E HN 0.135 nan 8.360 nan 0.000 0.458 519 K N 0.187 120.626 120.400 0.065 0.000 2.097 519 K HA -0.170 4.161 4.320 0.017 0.000 0.205 519 K C 2.225 178.873 176.600 0.079 0.000 1.050 519 K CA 1.316 57.626 56.287 0.038 0.000 0.938 519 K CB 0.062 32.547 32.500 -0.025 0.000 0.718 519 K HN 0.158 nan 8.250 nan 0.000 0.442 520 Q N 0.269 120.143 119.800 0.123 0.000 2.061 520 Q HA -0.155 4.195 4.340 0.017 0.000 0.204 520 Q C 2.185 178.331 176.000 0.243 0.000 0.984 520 Q CA 2.014 57.959 55.803 0.236 0.000 0.846 520 Q CB -0.234 28.665 28.738 0.269 0.000 0.902 520 Q HN 0.365 nan 8.270 nan 0.000 0.421 521 V N -2.117 117.925 119.914 0.213 0.000 2.515 521 V HA -0.154 3.976 4.120 0.017 0.000 0.250 521 V C 1.918 178.065 176.094 0.088 0.000 1.058 521 V CA 1.970 64.362 62.300 0.152 0.000 1.064 521 V CB -1.024 30.944 31.823 0.241 0.000 0.675 521 V HN 0.210 nan 8.190 nan 0.000 0.461 522 T N 0.455 115.067 114.554 0.096 0.000 2.812 522 T HA 0.001 4.361 4.350 0.017 0.000 0.264 522 T C 1.937 176.674 174.700 0.061 0.000 1.042 522 T CA 2.130 64.270 62.100 0.067 0.000 1.140 522 T CB -0.327 68.576 68.868 0.059 0.000 0.870 522 T HN 0.398 nan 8.240 nan 0.000 0.445 523 M N 0.287 119.942 119.600 0.092 0.000 2.159 523 M HA -0.048 4.442 4.480 0.017 0.000 0.263 523 M C 2.405 178.738 176.300 0.055 0.000 1.063 523 M CA 1.433 56.797 55.300 0.106 0.000 1.110 523 M CB -0.368 32.352 32.600 0.200 0.000 1.374 523 M HN 0.208 nan 8.290 nan 0.000 0.411 524 M N 0.481 120.068 119.600 -0.022 0.000 2.132 524 M HA -0.120 4.370 4.480 0.017 0.000 0.263 524 M C 1.957 178.198 176.300 -0.098 0.000 1.065 524 M CA 1.881 57.058 55.300 -0.204 0.000 1.122 524 M CB -0.244 32.137 32.600 -0.366 0.000 1.365 524 M HN 0.029 nan 8.290 nan 0.000 0.411 525 R N -0.988 119.490 120.500 -0.036 0.000 2.120 525 R HA -0.072 4.278 4.340 0.017 0.000 0.234 525 R C 2.104 178.420 176.300 0.027 0.000 1.123 525 R CA 1.485 57.582 56.100 -0.004 0.000 0.975 525 R CB -0.923 29.386 30.300 0.015 0.000 0.866 525 R HN 0.304 nan 8.270 nan 0.000 0.446 526 V N 1.699 121.636 119.914 0.038 0.000 2.295 526 V HA -0.228 3.903 4.120 0.017 0.000 0.246 526 V C 2.336 178.491 176.094 0.101 0.000 1.049 526 V CA 1.670 64.012 62.300 0.071 0.000 1.024 526 V CB -0.392 31.466 31.823 0.058 0.000 0.648 526 V HN 0.237 nan 8.190 nan 0.000 0.447 527 L N -0.819 120.437 121.223 0.055 0.000 2.017 527 L HA -0.203 4.147 4.340 0.017 0.000 0.208 527 L C 2.371 179.322 176.870 0.135 0.000 1.073 527 L CA 1.666 56.546 54.840 0.066 0.000 0.745 527 L CB -0.503 41.548 42.059 -0.013 0.000 0.894 527 L HN 0.283 nan 8.230 nan 0.000 0.432 528 L N -0.739 120.523 121.223 0.065 0.000 2.109 528 L HA -0.177 4.173 4.340 0.017 0.000 0.207 528 L C 2.286 179.240 176.870 0.139 0.000 1.086 528 L CA 1.014 55.906 54.840 0.086 0.000 0.760 528 L CB -0.610 41.437 42.059 -0.019 0.000 0.910 528 L HN 0.339 nan 8.230 nan 0.000 0.437 529 N N 0.605 119.361 118.700 0.095 0.000 2.061 529 N HA -0.287 4.464 4.740 0.017 0.000 0.193 529 N C 1.777 177.326 175.510 0.064 0.000 1.030 529 N CA 1.531 54.618 53.050 0.063 0.000 0.856 529 N CB -0.282 38.238 38.487 0.055 0.000 1.023 529 N HN 0.228 nan 8.380 nan 0.000 0.424 530 F N -0.305 119.664 119.950 0.032 0.000 2.216 530 F HA -0.167 4.370 4.527 0.017 0.000 0.300 530 F C 2.115 177.929 175.800 0.023 0.000 1.085 530 F CA 1.241 59.276 58.000 0.059 0.000 1.326 530 F CB -0.457 38.618 39.000 0.124 0.000 1.027 530 F HN 0.191 nan 8.300 nan 0.000 0.497 531 Y N 1.153 121.539 120.300 0.145 0.000 2.163 531 Y HA -0.236 4.324 4.550 0.018 0.000 0.288 531 Y C 2.233 178.078 175.900 -0.092 0.000 1.136 531 Y CA 2.062 60.193 58.100 0.052 0.000 1.147 531 Y CB -0.751 37.737 38.460 0.048 0.000 0.987 531 Y HN 0.016 nan 8.280 nan 0.000 0.509 532 D N 0.376 120.723 120.400 -0.088 0.000 2.092 532 D HA -0.189 4.462 4.640 0.017 0.000 0.193 532 D C 2.001 178.074 176.300 -0.379 0.000 0.994 532 D CA 1.522 55.404 54.000 -0.196 0.000 0.828 532 D CB -0.210 40.548 40.800 -0.069 0.000 0.963 532 D HN 0.295 nan 8.370 nan 0.000 0.450 533 K N 0.396 120.476 120.400 -0.532 0.000 2.103 533 K HA -0.058 4.272 4.320 0.017 0.000 0.207 533 K C 2.207 178.189 176.600 -1.031 0.000 1.048 533 K CA 0.818 56.513 56.287 -0.986 0.000 0.930 533 K CB -0.949 30.508 32.500 -1.738 0.000 0.716 533 K HN 0.169 nan 8.250 nan 0.000 0.444 534 T N 1.690 115.783 114.554 -0.769 0.000 2.684 534 T HA -0.106 4.254 4.350 0.017 0.000 0.267 534 T C 1.849 176.373 174.700 -0.293 0.000 1.036 534 T CA 1.306 63.193 62.100 -0.355 0.000 1.148 534 T CB -0.023 68.709 68.868 -0.228 0.000 0.863 534 T HN 0.056 nan 8.240 nan 0.000 0.436 535 M N 0.850 120.190 119.600 -0.433 0.000 2.288 535 M HA 0.116 4.606 4.480 0.017 0.000 0.266 535 M C 2.216 178.390 176.300 -0.210 0.000 1.072 535 M CA 0.907 56.003 55.300 -0.341 0.000 1.132 535 M CB -1.119 31.201 32.600 -0.468 0.000 1.386 535 M HN 0.352 nan 8.290 nan 0.000 0.432 536 E N 0.396 120.463 120.200 -0.221 0.000 2.160 536 E HA -0.152 4.208 4.350 0.017 0.000 0.195 536 E C 1.850 178.428 176.600 -0.038 0.000 0.991 536 E CA 1.421 57.742 56.400 -0.132 0.000 0.810 536 E CB 0.202 29.827 29.700 -0.125 0.000 0.742 536 E HN 0.435 nan 8.360 nan 0.000 0.466 537 A N 0.660 123.495 122.820 0.024 0.000 1.903 537 A HA 0.008 4.339 4.320 0.017 0.000 0.213 537 A C 2.127 179.751 177.584 0.066 0.000 1.185 537 A CA 0.459 52.632 52.037 0.228 0.000 0.628 537 A CB -0.326 18.880 19.000 0.344 0.000 0.830 537 A HN 0.285 nan 8.150 nan 0.000 0.446 538 I N 1.019 121.586 120.570 -0.005 0.000 2.179 538 I HA -0.284 3.896 4.170 0.017 0.000 0.242 538 I C 1.925 178.012 176.117 -0.050 0.000 1.088 538 I CA 1.829 63.107 61.300 -0.038 0.000 1.357 538 I CB -0.432 37.539 38.000 -0.048 0.000 1.051 538 I HN 0.676 nan 8.210 nan 0.000 0.409 539 N N 1.000 119.663 118.700 -0.062 0.000 2.535 539 N HA -0.066 4.684 4.740 0.017 0.000 0.203 539 N C 1.072 176.536 175.510 -0.077 0.000 1.301 539 N CA 0.190 53.201 53.050 -0.066 0.000 0.859 539 N CB 0.160 38.605 38.487 -0.071 0.000 1.055 539 N HN 0.244 nan 8.380 nan 0.000 0.457 540 R N -0.923 119.534 120.500 -0.073 0.000 2.549 540 R HA 0.189 4.539 4.340 0.017 0.000 0.344 540 R C 0.870 177.130 176.300 -0.067 0.000 0.979 540 R CA 0.412 56.459 56.100 -0.089 0.000 1.140 540 R CB 0.849 31.062 30.300 -0.145 0.000 1.377 540 R HN 0.352 nan 8.270 nan 0.000 0.541 541 G N 1.483 110.242 108.800 -0.070 0.000 2.184 541 G HA2 -0.297 3.674 3.960 0.017 0.000 0.264 541 G HA3 -0.297 3.674 3.960 0.017 0.000 0.264 541 G C 0.398 175.175 174.900 -0.206 0.000 0.975 541 G CA 0.390 45.434 45.100 -0.094 0.000 0.642 541 G HN 0.147 nan 8.290 nan 0.000 0.536 542 V N 3.480 123.269 119.914 -0.209 0.000 2.557 542 V HA 0.270 4.401 4.120 0.017 0.000 0.301 542 V C -0.891 175.037 176.094 -0.276 0.000 1.026 542 V CA -0.357 61.715 62.300 -0.381 0.000 1.137 542 V CB 0.733 32.484 31.823 -0.120 0.000 0.917 542 V HN 0.298 nan 8.190 nan 0.000 0.484 543 P HA 0.128 nan 4.420 nan 0.000 0.277 543 P C 0.636 177.885 177.300 -0.086 0.000 1.240 543 P CA -0.523 62.484 63.100 -0.156 0.000 0.798 543 P CB 1.148 32.780 31.700 -0.112 0.000 0.979 544 L N 2.438 123.639 121.223 -0.037 0.000 2.131 544 L HA -0.174 4.177 4.340 0.017 0.000 0.210 544 L C 1.965 178.841 176.870 0.010 0.000 1.092 544 L CA 2.044 56.883 54.840 -0.002 0.000 0.759 544 L CB -1.095 40.971 42.059 0.012 0.000 0.903 544 L HN 0.293 nan 8.230 nan 0.000 0.435 545 E N -0.805 119.399 120.200 0.006 0.000 2.204 545 E HA -0.208 4.152 4.350 0.017 0.000 0.194 545 E C 2.048 178.657 176.600 0.015 0.000 0.989 545 E CA 0.889 57.300 56.400 0.018 0.000 0.824 545 E CB 0.039 29.752 29.700 0.022 0.000 0.756 545 E HN 0.442 nan 8.360 nan 0.000 0.477 546 E N 0.058 120.260 120.200 0.004 0.000 2.112 546 E HA -0.008 4.352 4.350 0.017 0.000 0.190 546 E C 1.654 178.224 176.600 -0.050 0.000 0.979 546 E CA 0.646 57.045 56.400 -0.002 0.000 0.814 546 E CB 0.014 29.725 29.700 0.018 0.000 0.762 546 E HN 0.249 nan 8.360 nan 0.000 0.460 547 I N 0.188 120.725 120.570 -0.054 0.000 2.315 547 I HA -0.185 3.995 4.170 0.017 0.000 0.248 547 I C 2.126 178.278 176.117 0.059 0.000 1.117 547 I CA 1.004 62.262 61.300 -0.069 0.000 1.404 547 I CB -0.252 37.749 38.000 0.002 0.000 1.071 547 I HN 0.104 nan 8.210 nan 0.000 0.419 548 A N 1.269 124.130 122.820 0.068 0.000 2.172 548 A HA -0.142 4.188 4.320 0.017 0.000 0.216 548 A C 1.905 179.518 177.584 0.049 0.000 1.154 548 A CA 1.206 53.293 52.037 0.084 0.000 0.701 548 A CB -0.419 18.617 19.000 0.060 0.000 0.789 548 A HN 0.583 nan 8.150 nan 0.000 0.465 549 K N -0.646 119.767 120.400 0.022 0.000 2.469 549 K HA 0.396 4.726 4.320 0.017 0.000 0.204 549 K C -0.317 176.275 176.600 -0.013 0.000 1.047 549 K CA -0.459 55.831 56.287 0.005 0.000 1.072 549 K CB -0.127 32.375 32.500 0.004 0.000 0.863 549 K HN 0.267 nan 8.250 nan 0.000 0.530 550 L N 2.917 124.123 121.223 -0.029 0.000 2.678 550 L HA -0.048 4.302 4.340 0.017 0.000 0.285 550 L C -1.405 175.459 176.870 -0.010 0.000 1.233 550 L CA -0.722 54.085 54.840 -0.056 0.000 0.920 550 L CB 0.393 42.394 42.059 -0.098 0.000 1.176 550 L HN -0.021 nan 8.230 nan 0.000 0.495 551 P HA -0.162 nan 4.420 nan 0.000 0.217 551 P C 1.674 178.977 177.300 0.004 0.000 1.150 551 P CA 0.674 63.769 63.100 -0.008 0.000 0.832 551 P CB 0.266 31.960 31.700 -0.011 0.000 0.787 552 V N -0.013 119.916 119.914 0.024 0.000 2.469 552 V HA -0.287 3.843 4.120 0.017 0.000 0.251 552 V C 2.378 178.480 176.094 0.012 0.000 1.064 552 V CA 1.742 64.071 62.300 0.048 0.000 1.066 552 V CB -0.751 31.135 31.823 0.105 0.000 0.667 552 V HN 0.034 nan 8.190 nan 0.000 0.461 553 R N 0.229 120.718 120.500 -0.017 0.000 2.113 553 R HA -0.272 4.078 4.340 0.017 0.000 0.244 553 R C 2.157 178.386 176.300 -0.118 0.000 1.142 553 R CA 2.253 58.247 56.100 -0.176 0.000 0.953 553 R CB -0.338 29.874 30.300 -0.147 0.000 0.860 553 R HN 0.862 nan 8.270 nan 0.000 0.438 554 E N 0.329 120.498 120.200 -0.052 0.000 2.358 554 E HA -0.126 4.234 4.350 0.017 0.000 0.195 554 E C 1.243 177.836 176.600 -0.013 0.000 1.010 554 E CA 1.189 57.571 56.400 -0.030 0.000 0.856 554 E CB -0.076 29.618 29.700 -0.010 0.000 0.795 554 E HN 0.412 nan 8.360 nan 0.000 0.504 555 E N 0.688 120.881 120.200 -0.011 0.000 2.158 555 E HA -0.027 4.334 4.350 0.017 0.000 0.191 555 E C 2.032 178.628 176.600 -0.008 0.000 0.982 555 E CA 0.963 57.366 56.400 0.006 0.000 0.823 555 E CB -0.168 29.541 29.700 0.015 0.000 0.766 555 E HN 0.363 nan 8.360 nan 0.000 0.468 556 I N 1.203 121.747 120.570 -0.043 0.000 2.208 556 I HA -0.203 3.977 4.170 0.017 0.000 0.245 556 I C 2.516 178.589 176.117 -0.072 0.000 1.097 556 I CA 1.316 62.573 61.300 -0.072 0.000 1.363 556 I CB -0.584 37.325 38.000 -0.152 0.000 1.051 556 I HN 0.163 nan 8.210 nan 0.000 0.413 557 G N 0.381 109.143 108.800 -0.064 0.000 2.509 557 G HA2 -0.174 3.796 3.960 0.017 0.000 0.218 557 G HA3 -0.174 3.796 3.960 0.017 0.000 0.218 557 G C 1.772 176.673 174.900 0.002 0.000 1.124 557 G CA 0.246 45.322 45.100 -0.039 0.000 0.776 557 G HN 0.357 nan 8.290 nan 0.000 0.547 558 R N -0.290 120.230 120.500 0.033 0.000 2.334 558 R HA 0.225 4.575 4.340 0.017 0.000 0.212 558 R C 2.510 178.821 176.300 0.019 0.000 0.897 558 R CA 0.245 56.428 56.100 0.138 0.000 1.056 558 R CB -0.119 30.300 30.300 0.199 0.000 1.046 558 R HN 0.547 nan 8.270 nan 0.000 0.513 559 M N 1.008 120.577 119.600 -0.052 0.000 2.267 559 M HA -0.162 4.329 4.480 0.017 0.000 0.263 559 M C 1.569 177.776 176.300 -0.155 0.000 1.063 559 M CA 1.795 57.058 55.300 -0.062 0.000 1.090 559 M CB -0.542 32.036 32.600 -0.036 0.000 1.392 559 M HN -0.097 nan 8.290 nan 0.000 0.422 560 K N 0.050 120.244 120.400 -0.343 0.000 2.442 560 K HA -0.069 4.262 4.320 0.017 0.000 0.198 560 K C 0.695 177.000 176.600 -0.492 0.000 1.044 560 K CA 1.201 57.199 56.287 -0.481 0.000 0.948 560 K CB -0.505 31.588 32.500 -0.679 0.000 0.762 560 K HN 0.373 nan 8.250 nan 0.000 0.472 561 F N 1.382 121.313 119.950 -0.033 0.000 2.749 561 F HA 0.229 4.766 4.527 0.017 0.000 0.300 561 F C 0.445 176.236 175.800 -0.014 0.000 1.103 561 F CA -0.552 57.435 58.000 -0.022 0.000 1.342 561 F CB 0.039 39.031 39.000 -0.013 0.000 1.098 561 F HN 0.035 nan 8.300 nan 0.000 0.586 562 E N 1.647 121.895 120.200 0.080 0.000 2.194 562 E HA 0.118 4.478 4.350 0.017 0.000 0.284 562 E C 1.437 178.054 176.600 0.029 0.000 1.035 562 E CA -0.211 56.223 56.400 0.058 0.000 0.836 562 E CB 0.604 30.327 29.700 0.038 0.000 1.070 562 E HN 0.329 nan 8.360 nan 0.000 0.401 563 R N 3.410 123.934 120.500 0.040 0.000 2.200 563 R HA 0.023 4.373 4.340 0.017 0.000 0.208 563 R C -0.093 176.222 176.300 0.025 0.000 1.033 563 R CA 0.350 56.467 56.100 0.030 0.000 1.000 563 R CB 0.183 30.507 30.300 0.040 0.000 0.906 563 R HN 0.370 nan 8.270 nan 0.000 0.462 564 D N 1.471 121.887 120.400 0.027 0.000 2.339 564 D HA 0.053 4.703 4.640 0.017 0.000 0.241 564 D C 1.030 177.343 176.300 0.022 0.000 1.183 564 D CA -0.182 53.833 54.000 0.025 0.000 0.859 564 D CB 1.912 42.728 40.800 0.026 0.000 1.067 564 D HN -0.078 nan 8.370 nan 0.000 0.484 565 V N 3.498 123.425 119.914 0.022 0.000 2.626 565 V HA -0.205 3.925 4.120 0.017 0.000 0.252 565 V C 2.436 178.545 176.094 0.025 0.000 1.067 565 V CA 1.903 64.217 62.300 0.022 0.000 1.081 565 V CB -0.509 31.329 31.823 0.025 0.000 0.686 565 V HN 0.662 nan 8.190 nan 0.000 0.468 566 S N -0.016 115.698 115.700 0.024 0.000 2.428 566 S HA -0.166 4.315 4.470 0.017 0.000 0.230 566 S C 1.894 176.509 174.600 0.025 0.000 1.014 566 S CA 0.977 59.191 58.200 0.024 0.000 0.957 566 S CB -0.337 62.876 63.200 0.021 0.000 0.784 566 S HN 0.610 nan 8.310 nan 0.000 0.499 567 K N 0.921 121.335 120.400 0.025 0.000 2.148 567 K HA 0.144 4.474 4.320 0.017 0.000 0.204 567 K C 1.998 178.614 176.600 0.027 0.000 1.050 567 K CA 1.302 57.604 56.287 0.026 0.000 0.942 567 K CB -0.380 32.136 32.500 0.026 0.000 0.724 567 K HN 0.444 nan 8.250 nan 0.000 0.446 568 I N 0.593 121.178 120.570 0.025 0.000 2.179 568 I HA -0.269 3.911 4.170 0.017 0.000 0.242 568 I C 2.617 178.754 176.117 0.032 0.000 1.088 568 I CA 1.110 62.425 61.300 0.025 0.000 1.357 568 I CB -0.272 37.740 38.000 0.019 0.000 1.051 568 I HN 0.139 nan 8.210 nan 0.000 0.409 569 R N 1.077 121.597 120.500 0.033 0.000 2.127 569 R HA -0.184 4.166 4.340 0.017 0.000 0.238 569 R C 2.510 178.832 176.300 0.037 0.000 1.134 569 R CA 1.877 57.998 56.100 0.035 0.000 0.975 569 R CB -0.144 30.176 30.300 0.032 0.000 0.865 569 R HN 0.490 nan 8.270 nan 0.000 0.447 570 S N 0.069 115.790 115.700 0.035 0.000 2.447 570 S HA -0.074 4.407 4.470 0.017 0.000 0.233 570 S C 1.927 176.553 174.600 0.044 0.000 1.006 570 S CA 0.674 58.895 58.200 0.035 0.000 0.957 570 S CB -0.314 62.904 63.200 0.030 0.000 0.773 570 S HN 0.330 nan 8.310 nan 0.000 0.507 571 L N 0.566 121.818 121.223 0.048 0.000 2.191 571 L HA -0.038 4.312 4.340 0.017 0.000 0.212 571 L C 2.404 179.324 176.870 0.084 0.000 1.103 571 L CA 0.996 55.874 54.840 0.064 0.000 0.769 571 L CB -0.749 41.347 42.059 0.061 0.000 0.908 571 L HN 0.325 nan 8.230 nan 0.000 0.438 572 I N -0.077 120.535 120.570 0.071 0.000 2.142 572 I HA -0.305 3.875 4.170 0.017 0.000 0.240 572 I C 2.135 178.294 176.117 0.070 0.000 1.078 572 I CA 1.405 62.749 61.300 0.074 0.000 1.343 572 I CB -0.360 37.672 38.000 0.053 0.000 1.046 572 I HN 0.258 nan 8.210 nan 0.000 0.405 573 D N 0.567 121.000 120.400 0.055 0.000 2.178 573 D HA -0.179 4.471 4.640 0.017 0.000 0.202 573 D C 2.065 178.399 176.300 0.056 0.000 0.974 573 D CA 1.069 55.097 54.000 0.048 0.000 0.841 573 D CB -0.119 40.703 40.800 0.037 0.000 0.953 573 D HN 0.278 nan 8.370 nan 0.000 0.478 574 K N 0.401 120.837 120.400 0.061 0.000 2.025 574 K HA -0.096 4.235 4.320 0.017 0.000 0.207 574 K C 1.956 178.609 176.600 0.088 0.000 1.049 574 K CA 1.338 57.662 56.287 0.061 0.000 0.933 574 K CB -0.002 32.532 32.500 0.056 0.000 0.714 574 K HN -0.080 nan 8.250 nan 0.000 0.438 575 T N 1.448 116.085 114.554 0.138 0.000 2.684 575 T HA -0.128 4.232 4.350 0.017 0.000 0.267 575 T C 1.529 176.373 174.700 0.240 0.000 1.036 575 T CA 1.626 63.868 62.100 0.237 0.000 1.148 575 T CB -0.398 68.657 68.868 0.313 0.000 0.863 575 T HN 0.295 nan 8.240 nan 0.000 0.436 576 N N 0.958 119.738 118.700 0.133 0.000 2.166 576 N HA -0.075 4.675 4.740 0.017 0.000 0.186 576 N C 1.922 177.473 175.510 0.067 0.000 1.019 576 N CA 1.107 54.206 53.050 0.082 0.000 0.856 576 N CB -0.245 38.267 38.487 0.041 0.000 0.993 576 N HN 0.585 nan 8.380 nan 0.000 0.426 577 E N 0.702 120.933 120.200 0.052 0.000 2.046 577 E HA -0.084 4.277 4.350 0.017 0.000 0.190 577 E C 1.967 178.558 176.600 -0.015 0.000 0.982 577 E CA 0.697 57.110 56.400 0.021 0.000 0.800 577 E CB -0.070 29.643 29.700 0.022 0.000 0.756 577 E HN 0.434 nan 8.360 nan 0.000 0.449 578 Q N -0.123 119.662 119.800 -0.025 0.000 2.181 578 Q HA -0.169 4.182 4.340 0.017 0.000 0.205 578 Q C 1.921 177.774 176.000 -0.245 0.000 0.980 578 Q CA 1.152 56.886 55.803 -0.115 0.000 0.862 578 Q CB -0.185 28.475 28.738 -0.130 0.000 0.905 578 Q HN 0.278 nan 8.270 nan 0.000 0.429 579 F N 1.276 121.051 119.950 -0.292 0.000 2.146 579 F HA -0.164 4.373 4.527 0.017 0.000 0.298 579 F C 2.442 177.731 175.800 -0.850 0.000 1.096 579 F CA 0.948 58.593 58.000 -0.591 0.000 1.275 579 F CB 0.005 38.617 39.000 -0.647 0.000 1.008 579 F HN -0.010 nan 8.300 nan 0.000 0.480 580 E N 0.760 120.774 120.200 -0.309 0.000 2.070 580 E HA -0.251 4.110 4.350 0.017 0.000 0.197 580 E C 1.795 178.371 176.600 -0.041 0.000 1.004 580 E CA 1.732 58.069 56.400 -0.106 0.000 0.805 580 E CB -0.569 29.153 29.700 0.036 0.000 0.744 580 E HN 0.669 nan 8.360 nan 0.000 0.451 581 E N -0.501 119.656 120.200 -0.072 0.000 2.463 581 E HA -0.042 4.319 4.350 0.017 0.000 0.191 581 E C 1.414 177.996 176.600 -0.030 0.000 1.083 581 E CA 0.070 56.454 56.400 -0.027 0.000 0.872 581 E CB 0.083 29.765 29.700 -0.030 0.000 0.966 581 E HN 0.077 nan 8.360 nan 0.000 0.491 582 L N -0.720 120.453 121.223 -0.083 0.000 2.537 582 L HA 0.280 4.630 4.340 0.017 0.000 0.224 582 L C 1.544 178.560 176.870 0.244 0.000 1.065 582 L CA 0.638 55.492 54.840 0.024 0.000 0.860 582 L CB -0.069 41.905 42.059 -0.142 0.000 1.086 582 L HN 0.187 nan 8.230 nan 0.000 0.482 583 F N 0.204 120.229 119.950 0.126 0.000 2.146 583 F HA -0.232 4.305 4.527 0.017 0.000 0.298 583 F C 2.137 178.003 175.800 0.109 0.000 1.096 583 F CA 0.775 58.843 58.000 0.114 0.000 1.275 583 F CB -0.093 38.955 39.000 0.080 0.000 1.008 583 F HN 0.031 nan 8.300 nan 0.000 0.480 584 K N 0.552 121.109 120.400 0.261 0.000 2.057 584 K HA -0.151 4.179 4.320 0.017 0.000 0.207 584 K C 0.917 177.577 176.600 0.099 0.000 1.049 584 K CA 0.830 57.203 56.287 0.145 0.000 0.931 584 K CB -0.257 32.295 32.500 0.086 0.000 0.714 584 K HN 0.061 nan 8.250 nan 0.000 0.440 585 K N 0.275 120.729 120.400 0.091 0.000 2.350 585 K HA 0.010 4.340 4.320 0.017 0.000 0.279 585 K C -0.814 175.831 176.600 0.074 0.000 1.027 585 K CA -0.021 56.228 56.287 -0.062 0.000 0.969 585 K CB 0.203 32.633 32.500 -0.117 0.000 0.954 585 K HN 0.046 nan 8.250 nan 0.000 0.474 586 Y N -0.583 119.743 120.300 0.043 0.000 2.930 586 Y HA -0.298 4.262 4.550 0.017 0.000 0.463 586 Y C 0.452 176.380 175.900 0.046 0.000 1.222 586 Y CA 0.714 58.842 58.100 0.047 0.000 2.401 586 Y CB -1.238 37.262 38.460 0.066 0.000 1.294 586 Y HN 0.725 nan 8.280 nan 0.000 0.636 587 G N 0.040 108.983 108.800 0.238 0.000 2.498 587 G HA2 0.908 4.879 3.960 0.017 0.000 0.312 587 G HA3 0.908 4.879 3.960 0.017 0.000 0.312 587 G C -0.481 174.448 174.900 0.048 0.000 1.230 587 G CA 0.138 45.304 45.100 0.109 0.000 0.968 587 G HN 2.014 nan 8.290 nan 0.000 0.481 588 A N 0.000 122.813 122.820 -0.012 0.000 2.254 588 A HA 0.000 4.330 4.320 0.017 0.000 0.244 588 A CA 0.000 51.959 52.037 -0.129 0.000 0.836 588 A CB 0.000 18.861 19.000 -0.231 0.000 0.831 588 A HN 0.000 nan 8.150 nan 0.000 0.486