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 3nvj_1_A DATA FIRST_RESID 54 DATA SEQUENCE GSFNELNAIN ENIRDDLSAL LKSDFFKYFR LDLYKQcSFW DANDGLcLNR DATA SEQUENCE AcSVDVVEDW DTLPEYWQPE ILGSFNNDTM KEADDSDDEA KFLDQLcQTS DATA SEQUENCE KXXXXXXXXX XXXXXXXXXX XNAVLIDLTA NPERFTGYGG KQAGQIWSTI DATA SEQUENCE YQDNCFTIGE TGESLAKDAF YRLVSGFHAS IGTHLSKEYL NTKTGKWEPN DATA SEQUENCE LDLFMARIGN FPDRVTNMYF NYAVVAKALW KIQPYLPEFS FcDLVNKEIK DATA SEQUENCE NKMDNVISQL DTKIFNEDLV FANDLSLTLK DEFRSRFKNV TKIMDcVQCD DATA SEQUENCE RCRLWGKIQT TGYATALKIL FEINDADEFT KQHIVGKLTK YELIALLQTF DATA SEQUENCE GRLSESIESV NMFEKMYGKR L 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 54 G C 0.000 174.979 174.900 0.132 0.000 0.946 54 G CA 0.000 45.282 45.100 0.304 0.000 0.502 55 S N 1.757 117.392 115.700 -0.108 0.000 2.484 55 S HA -0.071 4.401 4.470 0.003 0.000 0.250 55 S C 1.772 176.309 174.600 -0.104 0.000 0.995 55 S CA 1.474 59.599 58.200 -0.126 0.000 0.967 55 S CB -0.533 62.562 63.200 -0.174 0.000 0.752 55 S HN 0.349 nan 8.310 nan 0.000 0.517 56 F N 2.546 122.448 119.950 -0.081 0.000 2.048 56 F HA -0.264 4.264 4.527 0.003 0.000 0.300 56 F C 2.325 178.123 175.800 -0.003 0.000 1.221 56 F CA 1.526 59.440 58.000 -0.144 0.000 1.214 56 F CB -1.336 37.454 39.000 -0.350 0.000 0.941 56 F HN 0.122 nan 8.300 nan 0.000 0.531 57 N N 0.133 118.966 118.700 0.221 0.000 2.297 57 N HA -0.331 4.410 4.740 0.003 0.000 0.198 57 N C 1.731 177.286 175.510 0.075 0.000 0.934 57 N CA 2.052 55.171 53.050 0.115 0.000 0.936 57 N CB -0.864 37.666 38.487 0.072 0.000 1.065 57 N HN 0.584 nan 8.380 nan 0.000 0.645 58 E N 0.404 120.634 120.200 0.049 0.000 2.047 58 E HA -0.088 4.264 4.350 0.003 0.000 0.191 58 E C 2.105 178.709 176.600 0.007 0.000 0.987 58 E CA 0.692 57.095 56.400 0.006 0.000 0.799 58 E CB -0.067 29.610 29.700 -0.038 0.000 0.752 58 E HN 0.348 nan 8.360 nan 0.000 0.449 59 L N 0.657 121.899 121.223 0.031 0.000 2.141 59 L HA -0.152 4.190 4.340 0.003 0.000 0.209 59 L C 1.996 178.817 176.870 -0.080 0.000 1.094 59 L CA 1.204 56.030 54.840 -0.024 0.000 0.763 59 L CB -0.440 41.602 42.059 -0.028 0.000 0.908 59 L HN 0.191 nan 8.230 nan 0.000 0.437 60 N N -0.087 118.633 118.700 0.035 0.000 2.309 60 N HA -0.120 4.622 4.740 0.003 0.000 0.182 60 N C 1.891 177.394 175.510 -0.011 0.000 1.018 60 N CA 0.975 54.032 53.050 0.012 0.000 0.876 60 N CB -0.081 38.461 38.487 0.091 0.000 0.972 60 N HN 0.320 nan 8.380 nan 0.000 0.434 61 A N 0.978 123.802 122.820 0.005 0.000 1.878 61 A HA 0.034 4.355 4.320 0.003 0.000 0.213 61 A C 2.087 179.679 177.584 0.013 0.000 1.192 61 A CA 0.592 52.633 52.037 0.006 0.000 0.619 61 A CB -0.515 18.490 19.000 0.009 0.000 0.837 61 A HN 0.124 nan 8.150 nan 0.000 0.446 62 I N 0.368 120.952 120.570 0.023 0.000 2.151 62 I HA -0.344 3.828 4.170 0.003 0.000 0.243 62 I C 2.486 178.659 176.117 0.093 0.000 1.080 62 I CA 1.859 63.201 61.300 0.070 0.000 1.339 62 I CB -0.475 37.590 38.000 0.108 0.000 1.039 62 I HN 0.535 nan 8.210 nan 0.000 0.409 63 N N 0.259 118.976 118.700 0.029 0.000 2.223 63 N HA -0.193 4.548 4.740 0.003 0.000 0.185 63 N C 1.742 177.246 175.510 -0.011 0.000 1.016 63 N CA 0.924 53.971 53.050 -0.005 0.000 0.863 63 N CB 0.225 38.589 38.487 -0.206 0.000 0.983 63 N HN 0.316 nan 8.380 nan 0.000 0.429 64 E N 0.907 121.099 120.200 -0.013 0.000 2.051 64 E HA -0.044 4.307 4.350 0.003 0.000 0.189 64 E C 1.203 177.806 176.600 0.006 0.000 0.979 64 E CA 0.675 57.068 56.400 -0.012 0.000 0.803 64 E CB -0.461 29.231 29.700 -0.014 0.000 0.761 64 E HN 0.371 nan 8.360 nan 0.000 0.451 65 N N 0.478 119.192 118.700 0.022 0.000 2.571 65 N HA -0.004 4.738 4.740 0.003 0.000 0.189 65 N C 1.417 176.953 175.510 0.043 0.000 1.154 65 N CA 0.475 53.543 53.050 0.030 0.000 0.907 65 N CB 0.266 38.775 38.487 0.036 0.000 0.977 65 N HN 0.257 nan 8.380 nan 0.000 0.449 66 I N -0.287 120.314 120.570 0.051 0.000 4.456 66 I HA 0.039 4.210 4.170 0.003 0.000 0.329 66 I C 2.154 178.293 176.117 0.036 0.000 1.313 66 I CA -0.092 61.248 61.300 0.067 0.000 1.205 66 I CB 0.310 38.387 38.000 0.128 0.000 1.179 66 I HN 0.011 nan 8.210 nan 0.000 0.419 67 R N 1.451 121.955 120.500 0.008 0.000 2.080 67 R HA -0.188 4.153 4.340 0.003 0.000 0.236 67 R C 1.320 177.612 176.300 -0.013 0.000 1.137 67 R CA 1.979 58.067 56.100 -0.020 0.000 0.943 67 R CB -0.702 29.574 30.300 -0.040 0.000 0.846 67 R HN 0.170 nan 8.270 nan 0.000 0.431 68 D N 1.175 121.571 120.400 -0.006 0.000 2.106 68 D HA -0.171 4.471 4.640 0.003 0.000 0.191 68 D C 1.625 177.928 176.300 0.005 0.000 0.997 68 D CA 1.703 55.702 54.000 -0.002 0.000 0.834 68 D CB -0.425 40.376 40.800 0.002 0.000 0.956 68 D HN 0.364 nan 8.370 nan 0.000 0.448 69 D N 0.193 120.602 120.400 0.015 0.000 2.144 69 D HA -0.114 4.527 4.640 0.003 0.000 0.200 69 D C 2.224 178.533 176.300 0.015 0.000 0.978 69 D CA 0.215 54.227 54.000 0.021 0.000 0.833 69 D CB -0.294 40.525 40.800 0.032 0.000 0.961 69 D HN 0.141 nan 8.370 nan 0.000 0.470 70 L N 0.808 122.037 121.223 0.011 0.000 2.017 70 L HA -0.112 4.230 4.340 0.003 0.000 0.208 70 L C 2.322 179.178 176.870 -0.025 0.000 1.073 70 L CA 1.552 56.387 54.840 -0.008 0.000 0.745 70 L CB -0.977 41.076 42.059 -0.011 0.000 0.894 70 L HN -0.120 nan 8.230 nan 0.000 0.432 71 S N -0.742 114.947 115.700 -0.018 0.000 2.359 71 S HA -0.205 4.267 4.470 0.003 0.000 0.224 71 S C 2.143 176.746 174.600 0.005 0.000 1.035 71 S CA 1.349 59.542 58.200 -0.012 0.000 1.018 71 S CB -0.527 62.665 63.200 -0.013 0.000 0.876 71 S HN 0.663 nan 8.310 nan 0.000 0.448 72 A N 0.822 123.649 122.820 0.011 0.000 2.019 72 A HA -0.013 4.309 4.320 0.003 0.000 0.219 72 A C 2.090 179.701 177.584 0.045 0.000 1.164 72 A CA 1.569 53.621 52.037 0.027 0.000 0.644 72 A CB -0.644 18.372 19.000 0.026 0.000 0.805 72 A HN 0.558 nan 8.150 nan 0.000 0.449 73 L N -0.516 120.725 121.223 0.031 0.000 2.068 73 L HA 0.074 4.415 4.340 0.003 0.000 0.204 73 L C 2.028 178.939 176.870 0.069 0.000 1.076 73 L CA 1.509 56.377 54.840 0.047 0.000 0.753 73 L CB -0.500 41.538 42.059 -0.035 0.000 0.910 73 L HN 0.352 nan 8.230 nan 0.000 0.439 74 L N -0.553 120.660 121.223 -0.016 0.000 2.549 74 L HA -0.151 4.191 4.340 0.003 0.000 0.230 74 L C 1.976 178.907 176.870 0.101 0.000 1.162 74 L CA 0.841 55.695 54.840 0.024 0.000 0.834 74 L CB -0.434 41.619 42.059 -0.011 0.000 0.947 74 L HN 0.329 nan 8.230 nan 0.000 0.452 75 K N -0.589 119.862 120.400 0.085 0.000 2.352 75 K HA 0.059 4.381 4.320 0.003 0.000 0.194 75 K C 1.118 177.758 176.600 0.068 0.000 1.038 75 K CA 0.023 56.342 56.287 0.054 0.000 1.023 75 K CB 0.399 32.920 32.500 0.035 0.000 0.840 75 K HN 0.256 nan 8.250 nan 0.000 0.519 76 S N 1.097 116.886 115.700 0.148 0.000 2.559 76 S HA -0.108 4.363 4.470 0.003 0.000 0.282 76 S C 0.848 175.534 174.600 0.142 0.000 1.336 76 S CA -0.050 58.255 58.200 0.175 0.000 1.037 76 S CB 1.009 64.379 63.200 0.283 0.000 0.853 76 S HN 0.217 nan 8.310 nan 0.000 0.523 77 D N 0.900 121.375 120.400 0.124 0.000 2.149 77 D HA -0.184 4.458 4.640 0.003 0.000 0.198 77 D C 1.387 177.768 176.300 0.135 0.000 0.990 77 D CA 1.492 55.557 54.000 0.109 0.000 0.839 77 D CB -0.231 40.666 40.800 0.162 0.000 0.948 77 D HN 0.615 nan 8.370 nan 0.000 0.460 78 F N -0.363 119.592 119.950 0.008 0.000 2.069 78 F HA -0.100 4.428 4.527 0.002 0.000 0.298 78 F C 1.430 177.092 175.800 -0.231 0.000 1.113 78 F CA 1.469 59.387 58.000 -0.137 0.000 1.214 78 F CB -0.233 38.611 39.000 -0.259 0.000 0.978 78 F HN -0.014 nan 8.300 nan 0.000 0.474 79 F N 0.279 120.360 119.950 0.218 0.000 2.727 79 F HA 0.126 4.655 4.527 0.002 0.000 0.302 79 F C 1.843 177.625 175.800 -0.030 0.000 1.097 79 F CA 0.089 58.147 58.000 0.096 0.000 1.330 79 F CB -0.409 38.689 39.000 0.163 0.000 1.084 79 F HN -0.031 nan 8.300 nan 0.000 0.578 80 K N -0.492 119.895 120.400 -0.022 0.000 2.444 80 K HA 0.062 4.384 4.320 0.003 0.000 0.193 80 K C -0.685 175.623 176.600 -0.486 0.000 1.024 80 K CA 0.505 56.627 56.287 -0.274 0.000 1.077 80 K CB -0.069 32.159 32.500 -0.453 0.000 0.833 80 K HN 0.210 nan 8.250 nan 0.000 0.517 81 Y N -0.009 120.300 120.300 0.015 0.000 2.477 81 Y HA 0.476 5.027 4.550 0.002 0.000 0.347 81 Y C -1.072 174.842 175.900 0.023 0.000 0.981 81 Y CA -1.570 56.520 58.100 -0.018 0.000 1.033 81 Y CB 1.655 40.075 38.460 -0.067 0.000 1.245 81 Y HN -0.085 nan 8.280 nan 0.000 0.455 82 F N 2.464 122.403 119.950 -0.018 0.000 2.565 82 F HA 0.610 5.138 4.527 0.002 0.000 0.313 82 F C -0.628 175.128 175.800 -0.073 0.000 1.091 82 F CA -1.373 56.567 58.000 -0.101 0.000 0.915 82 F CB 1.607 40.474 39.000 -0.222 0.000 1.208 82 F HN 0.429 nan 8.300 nan 0.000 0.453 83 R N 4.594 124.721 120.500 -0.621 0.000 2.265 83 R HA 0.598 4.939 4.340 0.003 0.000 0.314 83 R C -1.789 174.252 176.300 -0.431 0.000 1.053 83 R CA -0.546 55.289 56.100 -0.442 0.000 0.931 83 R CB 0.737 30.800 30.300 -0.395 0.000 1.024 83 R HN 0.666 nan 8.270 nan 0.000 0.457 84 L N 3.540 124.635 121.223 -0.214 0.000 2.385 84 L HA 0.334 4.675 4.340 0.003 0.000 0.273 84 L C -0.988 175.831 176.870 -0.086 0.000 0.990 84 L CA -0.501 54.278 54.840 -0.102 0.000 0.821 84 L CB 1.920 43.945 42.059 -0.056 0.000 1.279 84 L HN 0.567 nan 8.230 nan 0.000 0.412 85 D N 4.081 124.452 120.400 -0.047 0.000 2.401 85 D HA 0.075 4.716 4.640 0.003 0.000 0.254 85 D C 1.260 177.566 176.300 0.009 0.000 1.192 85 D CA 0.345 54.334 54.000 -0.019 0.000 0.885 85 D CB 1.010 41.807 40.800 -0.004 0.000 1.147 85 D HN 0.639 nan 8.370 nan 0.000 0.478 86 L N 3.833 125.065 121.223 0.014 0.000 1.943 86 L HA -0.210 4.132 4.340 0.003 0.000 0.215 86 L C 0.648 177.458 176.870 -0.100 0.000 1.074 86 L CA 1.243 56.047 54.840 -0.059 0.000 0.759 86 L CB -0.474 41.522 42.059 -0.104 0.000 0.888 86 L HN 0.474 nan 8.230 nan 0.000 0.433 87 Y N 1.107 121.408 120.300 0.002 0.000 2.402 87 Y HA 0.135 4.687 4.550 0.003 0.000 0.333 87 Y C 0.378 176.279 175.900 0.002 0.000 1.076 87 Y CA -0.568 57.540 58.100 0.013 0.000 1.299 87 Y CB 0.136 38.604 38.460 0.012 0.000 1.197 87 Y HN 0.105 nan 8.280 nan 0.000 0.517 88 K N 2.983 123.453 120.400 0.116 0.000 2.235 88 K HA 0.411 4.733 4.320 0.003 0.000 0.266 88 K C -0.984 175.624 176.600 0.012 0.000 0.980 88 K CA -0.979 55.329 56.287 0.035 0.000 0.849 88 K CB 1.784 34.271 32.500 -0.021 0.000 1.098 88 K HN 0.631 nan 8.250 nan 0.000 0.445 89 Q N 3.301 123.083 119.800 -0.030 0.000 2.394 89 Q HA 0.176 4.518 4.340 0.003 0.000 0.259 89 Q C -1.319 174.548 176.000 -0.223 0.000 1.021 89 Q CA -0.726 55.038 55.803 -0.065 0.000 0.805 89 Q CB 1.287 30.027 28.738 0.004 0.000 1.226 89 Q HN 0.855 nan 8.270 nan 0.000 0.476 90 c N 4.449 122.726 118.600 -0.538 0.000 2.289 90 c HA 0.439 5.010 4.570 0.003 0.000 0.340 90 c C 0.405 174.148 174.090 -0.578 0.000 1.152 90 c CA -0.495 55.432 56.329 -0.671 0.000 1.650 90 c CB -1.091 40.758 42.510 -1.100 0.000 2.203 90 c HN 0.795 nan 8.230 nan 0.000 0.511 91 S N 5.252 120.829 115.700 -0.206 0.000 2.681 91 S HA 0.543 5.014 4.470 0.003 0.000 0.313 91 S C -0.317 174.349 174.600 0.109 0.000 1.137 91 S CA -0.473 57.708 58.200 -0.031 0.000 1.045 91 S CB 0.127 63.330 63.200 0.006 0.000 1.208 91 S HN 1.110 nan 8.310 nan 0.000 0.523 92 F N 2.217 122.120 119.950 -0.080 0.000 2.768 92 F HA 0.138 4.667 4.527 0.002 0.000 0.445 92 F C -0.393 175.481 175.800 0.124 0.000 0.914 92 F CA -0.555 57.441 58.000 -0.006 0.000 0.719 92 F CB -0.489 38.471 39.000 -0.066 0.000 1.495 92 F HN 0.597 nan 8.300 nan 0.000 0.513 93 W N 2.752 123.977 121.300 -0.124 0.000 3.391 93 W HA 0.458 5.120 4.660 0.002 0.000 0.372 93 W C 0.701 177.143 176.519 -0.129 0.000 1.171 93 W CA -0.819 56.400 57.345 -0.211 0.000 1.862 93 W CB -1.358 28.040 29.460 -0.103 0.000 1.048 93 W HN -0.084 nan 8.180 nan 0.000 0.726 94 D N 1.649 122.191 120.400 0.236 0.000 2.237 94 D HA 0.060 4.702 4.640 0.003 0.000 0.267 94 D C 0.986 177.307 176.300 0.035 0.000 1.226 94 D CA 0.939 55.021 54.000 0.138 0.000 0.947 94 D CB -0.741 40.146 40.800 0.145 0.000 0.941 94 D HN 0.034 nan 8.370 nan 0.000 0.333 95 A N 1.365 124.204 122.820 0.033 0.000 3.004 95 A HA 0.037 4.358 4.320 0.003 0.000 0.252 95 A C 0.255 177.826 177.584 -0.022 0.000 1.802 95 A CA -0.068 51.975 52.037 0.010 0.000 1.424 95 A CB -1.628 17.390 19.000 0.029 0.000 1.005 95 A HN 0.324 nan 8.150 nan 0.000 0.631 96 N N 0.650 119.315 118.700 -0.058 0.000 1.558 96 N HA -0.197 4.545 4.740 0.003 0.000 0.381 96 N C 0.457 175.904 175.510 -0.105 0.000 1.192 96 N CA 1.410 54.390 53.050 -0.115 0.000 0.765 96 N CB 0.343 38.783 38.487 -0.080 0.000 0.969 96 N HN 0.524 nan 8.380 nan 0.000 0.536 97 D N 1.320 121.608 120.400 -0.186 0.000 2.473 97 D HA 0.224 4.865 4.640 0.003 0.000 0.242 97 D C 0.977 177.258 176.300 -0.032 0.000 1.106 97 D CA 0.986 54.949 54.000 -0.062 0.000 0.854 97 D CB 0.446 41.272 40.800 0.044 0.000 1.192 97 D HN 0.743 nan 8.370 nan 0.000 0.503 98 G N 0.860 109.599 108.800 -0.101 0.000 3.246 98 G HA2 -0.143 3.818 3.960 0.003 0.000 0.218 98 G HA3 -0.143 3.818 3.960 0.003 0.000 0.218 98 G C 0.124 175.012 174.900 -0.020 0.000 0.978 98 G CA -0.097 44.989 45.100 -0.024 0.000 0.825 98 G HN 0.167 nan 8.290 nan 0.000 0.546 99 L N 2.777 123.938 121.223 -0.103 0.000 2.878 99 L HA 0.273 4.615 4.340 0.003 0.000 0.285 99 L C 1.021 177.920 176.870 0.049 0.000 1.090 99 L CA 0.004 54.847 54.840 0.006 0.000 1.030 99 L CB -0.378 41.620 42.059 -0.102 0.000 1.431 99 L HN 0.347 nan 8.230 nan 0.000 0.456 100 c N 6.425 125.071 118.600 0.078 0.000 2.566 100 c HA 0.208 4.779 4.570 0.003 0.000 0.393 100 c C 1.548 175.693 174.090 0.092 0.000 1.309 100 c CA -0.560 55.810 56.329 0.068 0.000 1.801 100 c CB -0.907 41.641 42.510 0.063 0.000 2.493 100 c HN 0.910 nan 8.230 nan 0.000 0.575 101 L N 4.178 125.449 121.223 0.079 0.000 2.701 101 L HA 0.183 4.524 4.340 0.003 0.000 0.238 101 L C 0.447 177.353 176.870 0.060 0.000 1.106 101 L CA 0.051 54.948 54.840 0.095 0.000 0.898 101 L CB -0.446 41.675 42.059 0.103 0.000 1.188 101 L HN 0.660 nan 8.230 nan 0.000 0.508 102 N N 1.746 120.471 118.700 0.041 0.000 2.416 102 N HA -0.027 4.714 4.740 0.003 0.000 0.271 102 N C 1.185 176.713 175.510 0.031 0.000 1.245 102 N CA 0.020 53.087 53.050 0.028 0.000 0.940 102 N CB 0.409 38.909 38.487 0.022 0.000 1.175 102 N HN 0.103 nan 8.380 nan 0.000 0.483 103 R N 2.901 123.415 120.500 0.023 0.000 2.293 103 R HA -0.363 3.979 4.340 0.003 0.000 0.270 103 R C 1.368 177.676 176.300 0.013 0.000 1.192 103 R CA 2.018 58.125 56.100 0.012 0.000 1.017 103 R CB -0.301 29.996 30.300 -0.005 0.000 0.887 103 R HN 0.626 nan 8.270 nan 0.000 0.480 104 A N 0.427 123.263 122.820 0.026 0.000 1.972 104 A HA -0.159 4.163 4.320 0.003 0.000 0.219 104 A C 2.207 179.818 177.584 0.046 0.000 1.169 104 A CA 1.284 53.345 52.037 0.040 0.000 0.635 104 A CB -0.575 18.450 19.000 0.042 0.000 0.810 104 A HN 0.758 nan 8.150 nan 0.000 0.446 105 c N -2.348 116.277 118.600 0.041 0.000 2.589 105 c HA 0.590 5.161 4.570 0.003 0.000 0.307 105 c C 1.311 175.420 174.090 0.032 0.000 1.328 105 c CA 0.124 56.478 56.329 0.042 0.000 1.742 105 c CB -1.148 41.389 42.510 0.045 0.000 2.037 105 c HN 0.294 nan 8.230 nan 0.000 0.592 106 S N -0.262 115.455 115.700 0.029 0.000 2.701 106 S HA 0.265 4.737 4.470 0.003 0.000 0.242 106 S C 0.095 174.688 174.600 -0.012 0.000 1.025 106 S CA 0.000 58.222 58.200 0.036 0.000 1.016 106 S CB 0.698 63.967 63.200 0.114 0.000 0.977 106 S HN 0.530 nan 8.310 nan 0.000 0.546 107 V N 2.274 122.174 119.914 -0.023 0.000 2.604 107 V HA 0.438 4.560 4.120 0.003 0.000 0.305 107 V C -1.314 174.848 176.094 0.114 0.000 1.043 107 V CA -0.980 61.297 62.300 -0.039 0.000 0.888 107 V CB 1.807 33.528 31.823 -0.170 0.000 0.995 107 V HN 0.153 nan 8.190 nan 0.000 0.429 108 D N 3.980 124.503 120.400 0.206 0.000 2.425 108 D HA 0.073 4.714 4.640 0.003 0.000 0.247 108 D C 0.759 177.341 176.300 0.470 0.000 1.147 108 D CA 0.113 54.296 54.000 0.305 0.000 0.879 108 D CB 1.812 42.846 40.800 0.391 0.000 1.179 108 D HN 0.369 nan 8.370 nan 0.000 0.456 109 V N 4.183 124.274 119.914 0.295 0.000 3.544 109 V HA -0.043 4.079 4.120 0.003 0.000 0.304 109 V C 1.937 178.113 176.094 0.137 0.000 1.256 109 V CA -0.138 62.309 62.300 0.244 0.000 1.232 109 V CB -0.638 31.273 31.823 0.147 0.000 1.065 109 V HN 0.399 nan 8.190 nan 0.000 0.423 110 V N -0.442 119.578 119.914 0.177 0.000 2.259 110 V HA -0.122 4.000 4.120 0.003 0.000 0.229 110 V C 1.406 177.421 176.094 -0.132 0.000 1.012 110 V CA 1.326 63.661 62.300 0.059 0.000 0.995 110 V CB -0.327 31.594 31.823 0.163 0.000 0.645 110 V HN 0.563 nan 8.190 nan 0.000 0.468 111 E N 1.409 121.395 120.200 -0.358 0.000 2.425 111 E HA 0.007 4.359 4.350 0.003 0.000 0.258 111 E C -0.249 175.918 176.600 -0.722 0.000 1.151 111 E CA -0.000 56.023 56.400 -0.628 0.000 0.958 111 E CB 0.064 29.132 29.700 -1.054 0.000 0.968 111 E HN 0.402 nan 8.360 nan 0.000 0.451 112 D N 1.285 121.415 120.400 -0.451 0.000 2.500 112 D HA 0.046 4.687 4.640 0.003 0.000 0.219 112 D C 0.396 176.589 176.300 -0.180 0.000 1.137 112 D CA -0.411 53.444 54.000 -0.242 0.000 0.946 112 D CB -0.222 40.519 40.800 -0.099 0.000 1.022 112 D HN 0.379 nan 8.370 nan 0.000 0.518 113 W N 2.335 123.677 121.300 0.070 0.000 2.305 113 W HA -0.185 4.476 4.660 0.003 0.000 0.308 113 W C 1.903 178.451 176.519 0.048 0.000 1.226 113 W CA 0.466 57.851 57.345 0.066 0.000 1.253 113 W CB -0.175 29.321 29.460 0.060 0.000 1.146 113 W HN 0.347 nan 8.180 nan 0.000 0.507 114 D N -0.488 120.048 120.400 0.227 0.000 2.158 114 D HA -0.137 4.504 4.640 0.003 0.000 0.197 114 D C 1.423 177.777 176.300 0.090 0.000 0.995 114 D CA 1.936 56.018 54.000 0.136 0.000 0.846 114 D CB -0.698 40.160 40.800 0.098 0.000 0.941 114 D HN 0.173 nan 8.370 nan 0.000 0.456 115 T N 1.057 115.652 114.554 0.068 0.000 3.380 115 T HA 0.192 4.544 4.350 0.003 0.000 0.250 115 T C 0.704 175.436 174.700 0.054 0.000 1.082 115 T CA 0.160 62.284 62.100 0.041 0.000 0.968 115 T CB 0.073 68.951 68.868 0.016 0.000 1.027 115 T HN 0.029 nan 8.240 nan 0.000 0.575 116 L N 1.359 122.635 121.223 0.087 0.000 2.327 116 L HA 0.539 4.881 4.340 0.003 0.000 0.258 116 L C -2.163 174.702 176.870 -0.008 0.000 1.024 116 L CA -2.763 52.142 54.840 0.109 0.000 0.825 116 L CB 2.255 44.478 42.059 0.273 0.000 1.386 116 L HN -0.111 nan 8.230 nan 0.000 0.417 117 P HA 0.137 nan 4.420 nan 0.000 0.274 117 P C -0.223 176.854 177.300 -0.371 0.000 1.246 117 P CA -0.296 62.524 63.100 -0.466 0.000 0.795 117 P CB 0.959 31.972 31.700 -1.145 0.000 1.006 118 E N 0.486 120.527 120.200 -0.264 0.000 2.038 118 E HA -0.215 4.136 4.350 0.003 0.000 0.195 118 E C 1.472 178.040 176.600 -0.054 0.000 1.000 118 E CA 1.607 57.961 56.400 -0.077 0.000 0.803 118 E CB -0.812 28.906 29.700 0.029 0.000 0.750 118 E HN 0.632 nan 8.360 nan 0.000 0.448 119 Y N -2.311 118.016 120.300 0.046 0.000 2.663 119 Y HA -0.039 4.513 4.550 0.003 0.000 0.342 119 Y C 0.512 176.613 175.900 0.334 0.000 1.224 119 Y CA -0.299 57.867 58.100 0.110 0.000 1.268 119 Y CB -0.473 38.008 38.460 0.035 0.000 1.070 119 Y HN 0.091 nan 8.280 nan 0.000 0.491 120 W N 0.302 121.516 121.300 -0.144 0.000 2.324 120 W HA 0.277 4.939 4.660 0.003 0.000 0.316 120 W C -0.123 176.450 176.519 0.090 0.000 0.927 120 W CA -1.003 56.338 57.345 -0.008 0.000 1.438 120 W CB 0.123 29.525 29.460 -0.097 0.000 1.085 120 W HN -0.070 nan 8.180 nan 0.000 0.532 121 Q N 0.729 120.652 119.800 0.205 0.000 2.354 121 Q HA 0.114 4.456 4.340 0.003 0.000 0.244 121 Q C -1.304 174.583 176.000 -0.189 0.000 0.969 121 Q CA -1.363 54.446 55.803 0.011 0.000 0.885 121 Q CB 0.533 29.260 28.738 -0.018 0.000 1.241 121 Q HN -0.125 nan 8.270 nan 0.000 0.461 122 P HA -0.227 nan 4.420 nan 0.000 0.218 122 P C 0.599 177.747 177.300 -0.253 0.000 1.154 122 P CA 1.500 64.296 63.100 -0.508 0.000 0.872 122 P CB 0.349 31.650 31.700 -0.666 0.000 0.790 123 E N -1.597 118.485 120.200 -0.197 0.000 2.233 123 E HA -0.183 4.169 4.350 0.003 0.000 0.199 123 E C 1.566 178.117 176.600 -0.082 0.000 1.004 123 E CA 1.129 57.456 56.400 -0.123 0.000 0.819 123 E CB -0.599 29.052 29.700 -0.083 0.000 0.738 123 E HN 0.296 nan 8.360 nan 0.000 0.478 124 I N -1.107 119.440 120.570 -0.037 0.000 3.172 124 I HA -0.027 4.144 4.170 0.003 0.000 0.278 124 I C 1.710 177.855 176.117 0.047 0.000 1.174 124 I CA 0.347 61.668 61.300 0.034 0.000 1.445 124 I CB -0.062 38.017 38.000 0.132 0.000 1.175 124 I HN 0.028 nan 8.210 nan 0.000 0.447 125 L N 0.296 121.540 121.223 0.034 0.000 2.131 125 L HA -0.086 4.256 4.340 0.003 0.000 0.210 125 L C 1.600 178.463 176.870 -0.011 0.000 1.092 125 L CA 1.342 56.223 54.840 0.069 0.000 0.759 125 L CB -0.720 41.351 42.059 0.020 0.000 0.903 125 L HN 0.391 nan 8.230 nan 0.000 0.435 126 G N -0.404 108.336 108.800 -0.100 0.000 4.294 126 G HA2 0.272 4.233 3.960 0.003 0.000 0.301 126 G HA3 0.272 4.233 3.960 0.003 0.000 0.301 126 G C -0.100 174.656 174.900 -0.240 0.000 1.321 126 G CA 0.017 45.029 45.100 -0.148 0.000 1.190 126 G HN 0.270 nan 8.290 nan 0.000 0.600 127 S N -0.408 115.172 115.700 -0.200 0.000 2.526 127 S HA 0.757 5.229 4.470 0.003 0.000 0.293 127 S C -0.280 174.215 174.600 -0.176 0.000 1.092 127 S CA -0.869 57.148 58.200 -0.306 0.000 0.980 127 S CB 1.525 64.632 63.200 -0.156 0.000 1.048 127 S HN 0.005 nan 8.310 nan 0.000 0.483 128 F N 1.701 121.660 119.950 0.016 0.000 2.514 128 F HA 0.309 4.837 4.527 0.002 0.000 0.309 128 F C 1.137 176.957 175.800 0.034 0.000 1.279 128 F CA -0.718 57.299 58.000 0.027 0.000 1.304 128 F CB 0.201 39.210 39.000 0.016 0.000 1.223 128 F HN 0.528 nan 8.300 nan 0.000 0.563 129 N N 1.571 120.428 118.700 0.261 0.000 2.564 129 N HA 0.153 4.894 4.740 0.003 0.000 0.248 129 N C 0.398 175.987 175.510 0.131 0.000 0.986 129 N CA -0.339 52.804 53.050 0.155 0.000 0.921 129 N CB 0.778 39.338 38.487 0.122 0.000 1.136 129 N HN 0.449 nan 8.380 nan 0.000 0.509 130 N N 2.550 121.319 118.700 0.115 0.000 2.096 130 N HA -0.267 4.474 4.740 0.003 0.000 0.198 130 N C 0.877 176.418 175.510 0.052 0.000 1.017 130 N CA 1.977 55.074 53.050 0.078 0.000 0.889 130 N CB -0.381 38.142 38.487 0.059 0.000 1.081 130 N HN 0.631 nan 8.380 nan 0.000 0.549 131 D N 0.014 120.443 120.400 0.049 0.000 2.640 131 D HA -0.263 4.378 4.640 0.003 0.000 0.193 131 D C 1.638 177.962 176.300 0.040 0.000 1.063 131 D CA 2.419 56.443 54.000 0.040 0.000 0.923 131 D CB -0.945 39.883 40.800 0.046 0.000 0.883 131 D HN 0.559 nan 8.370 nan 0.000 0.463 132 T N -0.228 114.358 114.554 0.052 0.000 2.781 132 T HA -0.019 4.333 4.350 0.003 0.000 0.252 132 T C 1.568 176.291 174.700 0.039 0.000 1.039 132 T CA 0.440 62.579 62.100 0.065 0.000 1.147 132 T CB -0.677 68.243 68.868 0.086 0.000 0.865 132 T HN 0.362 nan 8.240 nan 0.000 0.423 133 M N 3.079 122.677 119.600 -0.004 0.000 2.611 133 M HA 0.211 4.693 4.480 0.003 0.000 0.361 133 M C -0.042 176.205 176.300 -0.088 0.000 1.761 133 M CA -0.246 55.013 55.300 -0.067 0.000 1.145 133 M CB -0.374 32.144 32.600 -0.137 0.000 2.121 133 M HN 0.279 nan 8.290 nan 0.000 0.465 134 K N 2.032 122.347 120.400 -0.141 0.000 2.109 134 K HA 0.500 4.821 4.320 0.003 0.000 0.243 134 K C -0.759 175.740 176.600 -0.168 0.000 1.006 134 K CA -0.890 55.296 56.287 -0.168 0.000 0.917 134 K CB 0.773 33.122 32.500 -0.252 0.000 1.081 134 K HN 0.518 nan 8.250 nan 0.000 0.468 135 E N 0.152 120.266 120.200 -0.144 0.000 2.392 135 E HA 0.194 4.546 4.350 0.003 0.000 0.264 135 E C -0.817 175.692 176.600 -0.152 0.000 1.024 135 E CA 0.001 56.325 56.400 -0.126 0.000 0.903 135 E CB 1.022 30.663 29.700 -0.098 0.000 0.963 135 E HN 0.620 nan 8.360 nan 0.000 0.432 136 A N 3.414 126.151 122.820 -0.138 0.000 2.256 136 A HA 0.489 4.810 4.320 0.003 0.000 0.317 136 A C -0.624 176.883 177.584 -0.129 0.000 1.318 136 A CA -0.663 51.284 52.037 -0.150 0.000 0.894 136 A CB 0.042 18.947 19.000 -0.158 0.000 1.165 136 A HN 0.630 nan 8.150 nan 0.000 0.525 137 D N 0.964 121.286 120.400 -0.129 0.000 3.093 137 D HA 0.289 4.930 4.640 0.003 0.000 0.200 137 D C -0.195 176.035 176.300 -0.115 0.000 1.344 137 D CA 0.052 53.986 54.000 -0.110 0.000 1.133 137 D CB -0.127 40.618 40.800 -0.092 0.000 1.188 137 D HN 0.175 nan 8.370 nan 0.000 0.583 138 D N -1.077 119.264 120.400 -0.099 0.000 2.360 138 D HA 0.166 4.808 4.640 0.003 0.000 0.210 138 D C 1.549 177.792 176.300 -0.094 0.000 1.047 138 D CA 0.297 54.239 54.000 -0.097 0.000 0.854 138 D CB 0.336 41.090 40.800 -0.077 0.000 0.936 138 D HN 0.105 nan 8.370 nan 0.000 0.514 139 S N 0.935 116.578 115.700 -0.095 0.000 2.383 139 S HA -0.119 4.353 4.470 0.003 0.000 0.229 139 S C 0.675 175.211 174.600 -0.106 0.000 1.030 139 S CA 0.893 59.039 58.200 -0.090 0.000 1.002 139 S CB -0.291 62.852 63.200 -0.095 0.000 0.829 139 S HN 0.444 nan 8.310 nan 0.000 0.467 140 D N 1.942 122.260 120.400 -0.135 0.000 2.483 140 D HA 0.115 4.757 4.640 0.003 0.000 0.220 140 D C -0.925 175.278 176.300 -0.162 0.000 1.173 140 D CA -0.294 53.611 54.000 -0.159 0.000 0.964 140 D CB 0.380 41.071 40.800 -0.181 0.000 1.046 140 D HN 0.160 nan 8.370 nan 0.000 0.517 141 D N 1.665 121.978 120.400 -0.145 0.000 2.408 141 D HA -0.146 4.496 4.640 0.003 0.000 0.248 141 D C 1.221 177.419 176.300 -0.170 0.000 1.122 141 D CA 0.301 54.223 54.000 -0.130 0.000 0.964 141 D CB -0.026 40.729 40.800 -0.075 0.000 0.884 141 D HN 0.543 nan 8.370 nan 0.000 0.524 142 E N 0.428 120.508 120.200 -0.200 0.000 2.253 142 E HA -0.272 4.079 4.350 0.003 0.000 0.202 142 E C 1.946 178.436 176.600 -0.184 0.000 1.014 142 E CA 1.113 57.400 56.400 -0.188 0.000 0.823 142 E CB -0.043 29.559 29.700 -0.164 0.000 0.736 142 E HN 0.508 nan 8.360 nan 0.000 0.478 143 A N 0.592 123.278 122.820 -0.223 0.000 2.132 143 A HA 0.017 4.339 4.320 0.003 0.000 0.213 143 A C 0.897 178.270 177.584 -0.351 0.000 1.154 143 A CA 0.185 52.050 52.037 -0.286 0.000 0.753 143 A CB 0.214 19.057 19.000 -0.262 0.000 0.826 143 A HN -0.063 nan 8.150 nan 0.000 0.469 144 K N -0.747 119.502 120.400 -0.252 0.000 2.187 144 K HA 0.451 4.772 4.320 0.003 0.000 0.247 144 K C -0.690 175.746 176.600 -0.272 0.000 1.019 144 K CA 0.173 56.333 56.287 -0.211 0.000 0.893 144 K CB 0.047 32.515 32.500 -0.053 0.000 1.025 144 K HN 0.250 nan 8.250 nan 0.000 0.500 145 F N 1.009 120.931 119.950 -0.047 0.000 2.397 145 F HA 0.239 4.768 4.527 0.002 0.000 0.331 145 F C 1.421 177.197 175.800 -0.041 0.000 1.090 145 F CA -0.678 57.288 58.000 -0.058 0.000 1.065 145 F CB 0.513 39.471 39.000 -0.069 0.000 1.184 145 F HN 0.273 nan 8.300 nan 0.000 0.499 146 L N 0.901 122.197 121.223 0.122 0.000 2.021 146 L HA -0.273 4.069 4.340 0.003 0.000 0.215 146 L C 2.014 178.957 176.870 0.123 0.000 1.074 146 L CA 1.794 56.664 54.840 0.049 0.000 0.760 146 L CB -0.597 41.427 42.059 -0.059 0.000 0.889 146 L HN 0.702 nan 8.230 nan 0.000 0.433 147 D N 0.106 120.571 120.400 0.109 0.000 2.384 147 D HA -0.242 4.399 4.640 0.003 0.000 0.222 147 D C 1.405 177.757 176.300 0.087 0.000 0.976 147 D CA 0.995 55.045 54.000 0.083 0.000 0.915 147 D CB -0.271 40.536 40.800 0.012 0.000 0.896 147 D HN 0.662 nan 8.370 nan 0.000 0.523 148 Q N -0.604 119.268 119.800 0.120 0.000 2.141 148 Q HA 0.306 4.648 4.340 0.003 0.000 0.248 148 Q C 1.059 177.110 176.000 0.085 0.000 0.834 148 Q CA -0.303 55.561 55.803 0.102 0.000 1.096 148 Q CB 0.077 28.894 28.738 0.131 0.000 1.189 148 Q HN 0.220 nan 8.270 nan 0.000 0.471 149 L N -0.446 120.831 121.223 0.090 0.000 2.202 149 L HA 0.260 4.601 4.340 0.003 0.000 0.205 149 L C 0.419 177.278 176.870 -0.018 0.000 1.083 149 L CA 0.256 55.137 54.840 0.068 0.000 0.790 149 L CB 0.488 42.641 42.059 0.156 0.000 0.942 149 L HN 0.356 nan 8.230 nan 0.000 0.452 150 c N -0.534 118.035 118.600 -0.053 0.000 2.634 150 c HA 0.317 4.888 4.570 0.003 0.000 0.313 150 c C 0.105 174.186 174.090 -0.016 0.000 1.198 150 c CA -1.107 55.118 56.329 -0.174 0.000 1.605 150 c CB 1.855 44.015 42.510 -0.584 0.000 2.196 150 c HN 0.255 nan 8.230 nan 0.000 0.486 151 Q N 1.338 121.149 119.800 0.019 0.000 2.263 151 Q HA 0.089 4.431 4.340 0.003 0.000 0.270 151 Q C 0.835 176.925 176.000 0.151 0.000 1.104 151 Q CA 0.352 56.204 55.803 0.081 0.000 0.909 151 Q CB 0.943 29.723 28.738 0.071 0.000 1.214 151 Q HN 0.823 nan 8.270 nan 0.000 0.400 152 T N 0.426 115.052 114.554 0.120 0.000 2.770 152 T HA -0.091 4.260 4.350 0.003 0.000 0.263 152 T C 1.033 175.785 174.700 0.086 0.000 1.039 152 T CA 1.284 63.455 62.100 0.119 0.000 1.142 152 T CB 0.153 69.074 68.868 0.088 0.000 0.868 152 T HN 0.694 nan 8.240 nan 0.000 0.435 153 S N -0.522 115.218 115.700 0.066 0.000 2.911 153 S HA 0.658 5.130 4.470 0.003 0.000 0.319 153 S C -0.718 173.908 174.600 0.043 0.000 1.154 153 S CA -1.041 57.188 58.200 0.048 0.000 0.857 153 S CB 2.460 65.682 63.200 0.036 0.000 1.279 153 S HN 0.242 nan 8.310 nan 0.000 0.593 176 A N -0.213 122.588 122.820 -0.032 0.000 2.525 176 A HA 0.883 5.205 4.320 0.003 0.000 0.291 176 A C -0.916 176.614 177.584 -0.090 0.000 1.268 176 A CA -0.129 51.874 52.037 -0.057 0.000 0.712 176 A CB 0.842 19.785 19.000 -0.094 0.000 1.320 176 A HN 0.485 nan 8.150 nan 0.000 0.456 177 V N -2.970 116.872 119.914 -0.120 0.000 3.182 177 V HA 0.741 4.863 4.120 0.003 0.000 0.308 177 V C -1.147 174.844 176.094 -0.172 0.000 1.240 177 V CA -0.908 61.306 62.300 -0.142 0.000 1.063 177 V CB 1.518 33.261 31.823 -0.134 0.000 1.076 177 V HN 0.807 nan 8.190 nan 0.000 0.446 178 L N 1.900 123.018 121.223 -0.176 0.000 2.272 178 L HA 0.552 4.893 4.340 0.003 0.000 0.289 178 L C -1.069 175.725 176.870 -0.128 0.000 1.032 178 L CA -0.462 54.283 54.840 -0.158 0.000 0.810 178 L CB 1.453 43.381 42.059 -0.218 0.000 1.205 178 L HN 0.506 nan 8.230 nan 0.000 0.422 179 I N 3.035 123.543 120.570 -0.104 0.000 2.304 179 I HA 0.098 4.270 4.170 0.003 0.000 0.291 179 I C 0.467 176.612 176.117 0.047 0.000 1.018 179 I CA -0.249 60.958 61.300 -0.156 0.000 1.260 179 I CB 0.965 38.744 38.000 -0.368 0.000 1.390 179 I HN 0.424 nan 8.210 nan 0.000 0.475 180 D N 6.816 127.295 120.400 0.131 0.000 2.356 180 D HA -0.008 4.633 4.640 0.003 0.000 0.272 180 D C 1.085 177.411 176.300 0.044 0.000 1.337 180 D CA 0.426 54.536 54.000 0.184 0.000 0.970 180 D CB 0.701 41.622 40.800 0.203 0.000 1.092 180 D HN 0.482 nan 8.370 nan 0.000 0.516 181 L N 3.024 124.242 121.223 -0.007 0.000 2.017 181 L HA -0.214 4.128 4.340 0.003 0.000 0.208 181 L C 2.700 179.654 176.870 0.140 0.000 1.073 181 L CA 1.650 56.518 54.840 0.046 0.000 0.745 181 L CB -0.805 41.249 42.059 -0.007 0.000 0.894 181 L HN 0.515 nan 8.230 nan 0.000 0.432 182 T N -2.477 112.104 114.554 0.046 0.000 2.897 182 T HA -0.173 4.178 4.350 0.003 0.000 0.271 182 T C 1.656 176.392 174.700 0.059 0.000 1.084 182 T CA 1.145 63.275 62.100 0.050 0.000 1.123 182 T CB -0.254 68.609 68.868 -0.009 0.000 0.865 182 T HN 0.350 nan 8.240 nan 0.000 0.496 183 A N 1.574 124.434 122.820 0.067 0.000 2.132 183 A HA 0.243 4.565 4.320 0.003 0.000 0.213 183 A C 1.382 179.029 177.584 0.105 0.000 1.154 183 A CA 0.055 52.136 52.037 0.073 0.000 0.753 183 A CB 0.064 19.109 19.000 0.075 0.000 0.826 183 A HN 0.563 nan 8.150 nan 0.000 0.469 184 N N 1.451 120.251 118.700 0.167 0.000 2.818 184 N HA 0.213 4.954 4.740 0.003 0.000 0.301 184 N C -3.096 172.629 175.510 0.358 0.000 1.821 184 N CA -0.981 52.218 53.050 0.248 0.000 0.930 184 N CB 0.990 39.668 38.487 0.317 0.000 1.263 184 N HN 0.322 nan 8.380 nan 0.000 0.487 185 P HA 0.001 nan 4.420 nan 0.000 0.269 185 P C -0.097 177.085 177.300 -0.198 0.000 1.209 185 P CA 0.014 63.100 63.100 -0.023 0.000 0.776 185 P CB 1.304 32.938 31.700 -0.109 0.000 0.876 186 E N 3.399 123.159 120.200 -0.732 0.000 2.265 186 E HA 0.064 4.416 4.350 0.003 0.000 0.272 186 E C 0.259 176.655 176.600 -0.340 0.000 1.067 186 E CA -0.281 55.657 56.400 -0.770 0.000 0.900 186 E CB 0.252 29.112 29.700 -1.399 0.000 1.017 186 E HN 0.417 nan 8.360 nan 0.000 0.431 187 R N 3.195 123.611 120.500 -0.140 0.000 2.929 187 R HA 0.295 4.636 4.340 0.003 0.000 0.259 187 R C -1.046 175.349 176.300 0.158 0.000 1.141 187 R CA -0.933 55.167 56.100 -0.001 0.000 0.991 187 R CB 0.239 30.433 30.300 -0.176 0.000 1.287 187 R HN 0.341 nan 8.270 nan 0.000 0.450 188 F N 2.188 122.243 119.950 0.174 0.000 2.541 188 F HA 0.183 4.711 4.527 0.002 0.000 0.378 188 F C 0.848 176.789 175.800 0.235 0.000 1.068 188 F CA 0.793 58.927 58.000 0.223 0.000 1.199 188 F CB 1.192 40.299 39.000 0.178 0.000 1.091 188 F HN 0.698 nan 8.300 nan 0.000 0.555 189 T N 1.480 115.740 114.554 -0.489 0.000 2.975 189 T HA 0.363 4.714 4.350 0.003 0.000 0.257 189 T C 1.380 175.674 174.700 -0.676 0.000 1.003 189 T CA 0.430 62.269 62.100 -0.436 0.000 0.932 189 T CB -0.041 68.734 68.868 -0.155 0.000 1.087 189 T HN 1.358 nan 8.240 nan 0.000 0.512 190 G N 0.879 109.089 108.800 -0.983 0.000 2.241 190 G HA2 -0.285 3.677 3.960 0.003 0.000 0.244 190 G HA3 -0.285 3.677 3.960 0.003 0.000 0.244 190 G C -0.080 174.762 174.900 -0.097 0.000 0.998 190 G CA 0.032 44.874 45.100 -0.431 0.000 0.621 190 G HN 0.781 nan 8.290 nan 0.000 0.519 191 Y N 2.413 122.589 120.300 -0.206 0.000 2.712 191 Y HA 0.419 4.970 4.550 0.002 0.000 0.333 191 Y C 1.053 176.980 175.900 0.046 0.000 1.225 191 Y CA 1.692 59.736 58.100 -0.092 0.000 1.499 191 Y CB 0.616 39.026 38.460 -0.083 0.000 1.288 191 Y HN 0.908 nan 8.280 nan 0.000 0.575 192 G N 2.032 110.498 108.800 -0.558 0.000 2.609 192 G HA2 0.461 4.423 3.960 0.003 0.000 0.082 192 G HA3 0.461 4.423 3.960 0.003 0.000 0.082 192 G C 0.081 174.810 174.900 -0.285 0.000 1.075 192 G CA 0.157 45.025 45.100 -0.387 0.000 1.172 192 G HN 1.603 nan 8.290 nan 0.000 0.532 193 G N -0.059 108.701 108.800 -0.066 0.000 2.692 193 G HA2 -0.185 3.776 3.960 0.003 0.000 0.248 193 G HA3 -0.185 3.776 3.960 0.003 0.000 0.248 193 G C 0.981 175.873 174.900 -0.014 0.000 1.340 193 G CA 1.108 46.200 45.100 -0.013 0.000 0.896 193 G HN 1.143 nan 8.290 nan 0.000 0.570 194 K N -0.289 120.123 120.400 0.019 0.000 2.097 194 K HA -0.127 4.194 4.320 0.003 0.000 0.206 194 K C 2.544 179.169 176.600 0.042 0.000 1.049 194 K CA 2.031 58.343 56.287 0.041 0.000 0.933 194 K CB -0.267 32.264 32.500 0.052 0.000 0.717 194 K HN 0.598 nan 8.250 nan 0.000 0.442 195 Q N 0.015 119.831 119.800 0.027 0.000 2.002 195 Q HA -0.193 4.149 4.340 0.003 0.000 0.204 195 Q C 1.973 177.983 176.000 0.017 0.000 0.988 195 Q CA 1.893 57.733 55.803 0.061 0.000 0.843 195 Q CB -0.219 28.585 28.738 0.110 0.000 0.908 195 Q HN 0.446 nan 8.270 nan 0.000 0.420 196 A N 0.256 122.989 122.820 -0.146 0.000 1.933 196 A HA -0.130 4.191 4.320 0.003 0.000 0.218 196 A C 2.210 179.806 177.584 0.020 0.000 1.175 196 A CA 1.699 53.613 52.037 -0.205 0.000 0.628 196 A CB -1.171 17.518 19.000 -0.518 0.000 0.814 196 A HN 0.613 nan 8.150 nan 0.000 0.444 197 G N -0.903 107.942 108.800 0.076 0.000 2.418 197 G HA2 -0.239 3.722 3.960 0.003 0.000 0.217 197 G HA3 -0.239 3.722 3.960 0.003 0.000 0.217 197 G C 1.612 176.609 174.900 0.162 0.000 1.158 197 G CA 1.001 46.203 45.100 0.170 0.000 0.771 197 G HN 0.635 nan 8.290 nan 0.000 0.545 198 Q N -0.272 119.594 119.800 0.110 0.000 2.050 198 Q HA -0.059 4.282 4.340 0.003 0.000 0.202 198 Q C 2.678 178.702 176.000 0.040 0.000 0.980 198 Q CA 0.958 56.829 55.803 0.114 0.000 0.840 198 Q CB -0.207 28.631 28.738 0.166 0.000 0.898 198 Q HN 0.412 nan 8.270 nan 0.000 0.424 199 I N -0.249 120.298 120.570 -0.039 0.000 2.068 199 I HA -0.330 3.842 4.170 0.003 0.000 0.238 199 I C 2.051 178.024 176.117 -0.240 0.000 1.046 199 I CA 1.817 62.991 61.300 -0.210 0.000 1.306 199 I CB -1.344 36.449 38.000 -0.344 0.000 1.023 199 I HN 0.427 nan 8.210 nan 0.000 0.399 200 W N 1.042 122.251 121.300 -0.151 0.000 2.304 200 W HA -0.295 4.366 4.660 0.002 0.000 0.315 200 W C 3.196 179.624 176.519 -0.152 0.000 1.233 200 W CA 1.656 58.840 57.345 -0.268 0.000 1.261 200 W CB -0.733 28.586 29.460 -0.235 0.000 1.150 200 W HN 0.098 nan 8.180 nan 0.000 0.494 201 S N -0.477 115.376 115.700 0.254 0.000 2.387 201 S HA -0.213 4.259 4.470 0.003 0.000 0.230 201 S C 1.673 176.348 174.600 0.124 0.000 1.035 201 S CA 2.058 60.396 58.200 0.230 0.000 1.014 201 S CB -0.591 62.715 63.200 0.176 0.000 0.836 201 S HN 0.246 nan 8.310 nan 0.000 0.466 202 T N 2.380 116.932 114.554 -0.003 0.000 2.737 202 T HA 0.047 4.398 4.350 0.003 0.000 0.265 202 T C 1.739 176.405 174.700 -0.058 0.000 1.038 202 T CA 1.476 63.523 62.100 -0.089 0.000 1.144 202 T CB -0.375 68.325 68.868 -0.281 0.000 0.866 202 T HN 0.420 nan 8.240 nan 0.000 0.434 203 I N -0.133 120.376 120.570 -0.101 0.000 2.163 203 I HA -0.225 3.947 4.170 0.003 0.000 0.243 203 I C 2.182 178.276 176.117 -0.039 0.000 1.085 203 I CA 1.741 62.981 61.300 -0.099 0.000 1.347 203 I CB -0.550 37.333 38.000 -0.194 0.000 1.044 203 I HN 0.295 nan 8.210 nan 0.000 0.408 204 Y N 0.598 120.915 120.300 0.028 0.000 2.274 204 Y HA -0.221 4.331 4.550 0.002 0.000 0.290 204 Y C 2.785 178.701 175.900 0.026 0.000 1.145 204 Y CA 0.409 58.513 58.100 0.006 0.000 1.203 204 Y CB 0.017 38.527 38.460 0.084 0.000 0.984 204 Y HN 0.237 nan 8.280 nan 0.000 0.533 205 Q N -0.486 119.423 119.800 0.182 0.000 2.212 205 Q HA -0.130 4.212 4.340 0.003 0.000 0.199 205 Q C 0.963 177.015 176.000 0.087 0.000 0.950 205 Q CA 0.943 56.816 55.803 0.116 0.000 0.863 205 Q CB -0.322 28.464 28.738 0.081 0.000 0.944 205 Q HN 0.364 nan 8.270 nan 0.000 0.465 206 D N 1.486 121.935 120.400 0.082 0.000 2.346 206 D HA -0.075 4.567 4.640 0.003 0.000 0.248 206 D C -0.194 176.172 176.300 0.109 0.000 1.173 206 D CA 0.011 54.041 54.000 0.051 0.000 0.878 206 D CB -0.462 40.345 40.800 0.011 0.000 0.919 206 D HN 0.005 nan 8.370 nan 0.000 0.513 207 N N 0.923 119.741 118.700 0.197 0.000 2.767 207 N HA 0.077 4.819 4.740 0.003 0.000 0.238 207 N C -1.386 174.145 175.510 0.036 0.000 1.083 207 N CA -0.354 52.861 53.050 0.275 0.000 0.964 207 N CB -0.393 38.295 38.487 0.335 0.000 1.252 207 N HN 0.114 nan 8.380 nan 0.000 0.512 208 C N 2.212 121.374 119.300 -0.230 0.000 3.102 208 C HA 0.503 4.965 4.460 0.003 0.000 0.363 208 C C -0.447 174.420 174.990 -0.204 0.000 1.048 208 C CA -1.382 57.577 59.018 -0.098 0.000 1.330 208 C CB -1.596 26.127 27.740 -0.029 0.000 1.771 208 C HN 0.253 nan 8.230 nan 0.000 0.526 209 F N 0.761 120.717 119.950 0.010 0.000 2.364 209 F HA 0.639 5.167 4.527 0.002 0.000 0.316 209 F C 1.367 177.166 175.800 -0.001 0.000 1.133 209 F CA -0.441 57.553 58.000 -0.009 0.000 1.051 209 F CB 0.458 39.438 39.000 -0.034 0.000 1.342 209 F HN 0.410 nan 8.300 nan 0.000 0.507 210 T N 2.857 117.535 114.554 0.207 0.000 2.799 210 T HA 0.303 4.655 4.350 0.003 0.000 0.296 210 T C 0.043 174.798 174.700 0.091 0.000 0.947 210 T CA -0.140 62.026 62.100 0.111 0.000 1.141 210 T CB -0.232 68.685 68.868 0.082 0.000 0.891 210 T HN 0.119 nan 8.240 nan 0.000 0.533 211 I N 2.195 122.805 120.570 0.066 0.000 2.764 211 I HA 0.471 4.643 4.170 0.003 0.000 0.294 211 I C 1.639 177.771 176.117 0.024 0.000 1.045 211 I CA 0.557 61.883 61.300 0.043 0.000 1.340 211 I CB 0.519 38.541 38.000 0.036 0.000 1.436 211 I HN 0.843 nan 8.210 nan 0.000 0.567 212 G N 1.656 110.463 108.800 0.010 0.000 2.317 212 G HA2 -0.187 3.775 3.960 0.003 0.000 0.227 212 G HA3 -0.187 3.775 3.960 0.003 0.000 0.227 212 G C 0.376 175.274 174.900 -0.003 0.000 1.042 212 G CA -0.401 44.701 45.100 0.004 0.000 0.623 212 G HN 0.528 nan 8.290 nan 0.000 0.509 213 E N 1.542 121.741 120.200 -0.002 0.000 2.436 213 E HA 0.279 4.630 4.350 0.003 0.000 0.262 213 E C 0.232 176.812 176.600 -0.032 0.000 1.063 213 E CA 0.738 57.130 56.400 -0.013 0.000 0.944 213 E CB 0.253 29.946 29.700 -0.011 0.000 0.950 213 E HN 0.300 nan 8.360 nan 0.000 0.444 214 T N 1.365 115.898 114.554 -0.036 0.000 2.987 214 T HA 0.419 4.771 4.350 0.003 0.000 0.288 214 T C 0.896 175.554 174.700 -0.070 0.000 0.981 214 T CA 0.230 62.303 62.100 -0.044 0.000 1.031 214 T CB 0.035 68.885 68.868 -0.030 0.000 0.976 214 T HN 0.633 nan 8.240 nan 0.000 0.612 215 G N 2.306 111.048 108.800 -0.096 0.000 2.559 215 G HA2 -0.167 3.795 3.960 0.003 0.000 0.202 215 G HA3 -0.167 3.795 3.960 0.003 0.000 0.202 215 G C 0.787 175.568 174.900 -0.199 0.000 0.992 215 G CA 0.143 45.152 45.100 -0.152 0.000 0.764 215 G HN 0.492 nan 8.290 nan 0.000 0.525 216 E N 1.408 121.523 120.200 -0.141 0.000 2.160 216 E HA -0.326 4.026 4.350 0.003 0.000 0.237 216 E C 2.301 178.811 176.600 -0.150 0.000 1.069 216 E CA 2.378 58.708 56.400 -0.117 0.000 0.950 216 E CB -0.732 28.944 29.700 -0.040 0.000 0.832 216 E HN 0.463 nan 8.360 nan 0.000 0.496 217 S N 0.087 115.715 115.700 -0.119 0.000 2.392 217 S HA -0.201 4.270 4.470 0.003 0.000 0.225 217 S C 2.390 176.876 174.600 -0.190 0.000 1.041 217 S CA 2.136 60.266 58.200 -0.116 0.000 1.100 217 S CB -0.659 62.476 63.200 -0.108 0.000 1.029 217 S HN 0.392 nan 8.310 nan 0.000 0.424 218 L N 1.280 122.304 121.223 -0.332 0.000 2.064 218 L HA -0.258 4.084 4.340 0.003 0.000 0.216 218 L C 2.899 179.562 176.870 -0.345 0.000 1.077 218 L CA 1.565 56.051 54.840 -0.591 0.000 0.766 218 L CB -0.978 40.410 42.059 -1.119 0.000 0.890 218 L HN 0.499 nan 8.230 nan 0.000 0.435 219 A N 1.167 123.766 122.820 -0.369 0.000 1.917 219 A HA -0.283 4.038 4.320 0.003 0.000 0.219 219 A C 2.335 179.698 177.584 -0.369 0.000 1.182 219 A CA 2.457 54.163 52.037 -0.552 0.000 0.633 219 A CB -0.529 17.680 19.000 -1.318 0.000 0.819 219 A HN 0.628 nan 8.150 nan 0.000 0.448 220 K N -0.788 119.570 120.400 -0.070 0.000 2.103 220 K HA -0.120 4.201 4.320 0.003 0.000 0.204 220 K C 0.996 177.772 176.600 0.292 0.000 1.052 220 K CA 1.463 57.963 56.287 0.355 0.000 0.945 220 K CB -0.411 32.299 32.500 0.350 0.000 0.722 220 K HN 0.301 nan 8.250 nan 0.000 0.443 221 D N 1.544 122.042 120.400 0.165 0.000 2.218 221 D HA -0.118 4.523 4.640 0.003 0.000 0.204 221 D C 1.902 178.393 176.300 0.318 0.000 0.976 221 D CA 1.414 55.530 54.000 0.194 0.000 0.853 221 D CB -0.038 40.829 40.800 0.111 0.000 0.939 221 D HN 0.465 nan 8.370 nan 0.000 0.481 222 A N 0.928 124.014 122.820 0.444 0.000 1.843 222 A HA -0.076 4.246 4.320 0.003 0.000 0.213 222 A C 1.992 179.977 177.584 0.668 0.000 1.202 222 A CA 0.491 52.905 52.037 0.629 0.000 0.607 222 A CB -0.964 18.602 19.000 0.942 0.000 0.847 222 A HN 0.133 nan 8.150 nan 0.000 0.445 223 F N 0.080 120.295 119.950 0.442 0.000 2.027 223 F HA -0.293 4.235 4.527 0.002 0.000 0.297 223 F C 2.184 178.240 175.800 0.426 0.000 1.129 223 F CA 1.848 60.138 58.000 0.482 0.000 1.195 223 F CB -1.428 37.718 39.000 0.242 0.000 0.960 223 F HN 0.424 nan 8.300 nan 0.000 0.485 224 Y N 1.136 121.464 120.300 0.048 0.000 2.030 224 Y HA -0.372 4.180 4.550 0.003 0.000 0.272 224 Y C 2.879 178.809 175.900 0.050 0.000 1.185 224 Y CA 2.951 61.014 58.100 -0.061 0.000 1.120 224 Y CB -0.947 37.503 38.460 -0.017 0.000 0.955 224 Y HN 0.197 nan 8.280 nan 0.000 0.495 225 R N 0.160 120.683 120.500 0.039 0.000 2.112 225 R HA -0.232 4.110 4.340 0.003 0.000 0.242 225 R C 2.400 178.660 176.300 -0.068 0.000 1.137 225 R CA 2.275 58.283 56.100 -0.153 0.000 0.944 225 R CB -0.647 29.417 30.300 -0.394 0.000 0.857 225 R HN 0.551 nan 8.270 nan 0.000 0.435 226 L N -0.200 121.129 121.223 0.176 0.000 1.956 226 L HA -0.271 4.070 4.340 0.003 0.000 0.216 226 L C 2.470 179.399 176.870 0.099 0.000 1.073 226 L CA 1.716 56.713 54.840 0.261 0.000 0.762 226 L CB -0.591 41.759 42.059 0.486 0.000 0.889 226 L HN 0.148 nan 8.230 nan 0.000 0.433 227 V N -0.970 119.001 119.914 0.095 0.000 2.252 227 V HA -0.372 3.750 4.120 0.003 0.000 0.249 227 V C 2.673 178.819 176.094 0.086 0.000 1.056 227 V CA 2.154 64.503 62.300 0.082 0.000 1.022 227 V CB -0.728 30.989 31.823 -0.177 0.000 0.641 227 V HN 0.516 nan 8.190 nan 0.000 0.445 228 S N 0.180 115.855 115.700 -0.042 0.000 2.392 228 S HA -0.207 4.265 4.470 0.003 0.000 0.232 228 S C 1.984 176.586 174.600 0.003 0.000 1.041 228 S CA 2.014 60.165 58.200 -0.080 0.000 1.026 228 S CB -0.676 62.241 63.200 -0.472 0.000 0.845 228 S HN 0.700 nan 8.310 nan 0.000 0.465 229 G N 0.147 108.998 108.800 0.085 0.000 2.404 229 G HA2 -0.121 3.841 3.960 0.003 0.000 0.214 229 G HA3 -0.121 3.841 3.960 0.003 0.000 0.214 229 G C 1.224 176.287 174.900 0.270 0.000 1.189 229 G CA 0.743 45.959 45.100 0.193 0.000 0.789 229 G HN 0.574 nan 8.290 nan 0.000 0.533 230 F N 1.392 121.411 119.950 0.115 0.000 2.154 230 F HA -0.171 4.358 4.527 0.002 0.000 0.301 230 F C 2.141 178.099 175.800 0.262 0.000 1.087 230 F CA 2.023 60.172 58.000 0.248 0.000 1.274 230 F CB -0.905 38.208 39.000 0.189 0.000 1.009 230 F HN 0.401 nan 8.300 nan 0.000 0.485 231 H N -0.684 118.225 119.070 -0.269 0.000 2.299 231 H HA -0.035 4.522 4.556 0.002 0.000 0.302 231 H C 2.355 177.462 175.328 -0.369 0.000 1.078 231 H CA 1.084 56.698 56.048 -0.723 0.000 1.323 231 H CB -0.114 29.122 29.762 -0.878 0.000 1.381 231 H HN 0.312 nan 8.280 nan 0.000 0.498 232 A N -0.109 122.684 122.820 -0.044 0.000 1.902 232 A HA -0.212 4.109 4.320 0.003 0.000 0.217 232 A C 2.529 180.179 177.584 0.109 0.000 1.181 232 A CA 1.706 53.734 52.037 -0.015 0.000 0.623 232 A CB -1.129 17.885 19.000 0.023 0.000 0.818 232 A HN 0.529 nan 8.150 nan 0.000 0.443 233 S N -0.091 115.723 115.700 0.190 0.000 2.372 233 S HA -0.221 4.251 4.470 0.003 0.000 0.227 233 S C 1.913 176.708 174.600 0.326 0.000 1.044 233 S CA 1.897 60.273 58.200 0.293 0.000 1.050 233 S CB -0.597 62.855 63.200 0.419 0.000 0.901 233 S HN 0.493 nan 8.310 nan 0.000 0.447 234 I N 1.111 121.807 120.570 0.210 0.000 2.202 234 I HA -0.047 4.125 4.170 0.003 0.000 0.242 234 I C 2.842 179.097 176.117 0.230 0.000 1.091 234 I CA 1.076 62.497 61.300 0.202 0.000 1.368 234 I CB -1.127 36.949 38.000 0.126 0.000 1.058 234 I HN 0.487 nan 8.210 nan 0.000 0.410 235 G N 0.561 109.458 108.800 0.162 0.000 2.476 235 G HA2 -0.273 3.688 3.960 0.003 0.000 0.218 235 G HA3 -0.273 3.688 3.960 0.003 0.000 0.218 235 G C 1.639 176.671 174.900 0.220 0.000 1.164 235 G CA 1.651 46.839 45.100 0.148 0.000 0.768 235 G HN 0.293 nan 8.290 nan 0.000 0.560 236 T N 0.235 114.932 114.554 0.239 0.000 2.652 236 T HA -0.151 4.201 4.350 0.003 0.000 0.267 236 T C 2.083 176.950 174.700 0.277 0.000 1.039 236 T CA 1.401 63.702 62.100 0.334 0.000 1.153 236 T CB -0.489 68.531 68.868 0.254 0.000 0.863 236 T HN 0.358 nan 8.240 nan 0.000 0.428 237 H N 1.191 120.369 119.070 0.180 0.000 2.353 237 H HA -0.093 4.464 4.556 0.002 0.000 0.298 237 H C 2.282 177.716 175.328 0.177 0.000 1.103 237 H CA 1.787 57.902 56.048 0.112 0.000 1.293 237 H CB -0.440 29.333 29.762 0.019 0.000 1.372 237 H HN 0.381 nan 8.280 nan 0.000 0.501 238 L N -0.972 120.471 121.223 0.368 0.000 2.551 238 L HA 0.084 4.425 4.340 0.003 0.000 0.228 238 L C 1.862 179.005 176.870 0.456 0.000 1.153 238 L CA 1.067 56.159 54.840 0.421 0.000 0.851 238 L CB 0.013 42.341 42.059 0.448 0.000 0.959 238 L HN -0.090 nan 8.230 nan 0.000 0.451 239 S N -0.794 115.150 115.700 0.407 0.000 2.499 239 S HA 0.069 4.541 4.470 0.003 0.000 0.225 239 S C 1.799 176.685 174.600 0.476 0.000 1.050 239 S CA 0.097 58.550 58.200 0.421 0.000 0.928 239 S CB -0.121 63.336 63.200 0.428 0.000 0.803 239 S HN 0.411 nan 8.310 nan 0.000 0.506 240 K N 1.499 122.114 120.400 0.358 0.000 2.155 240 K HA 0.035 4.357 4.320 0.003 0.000 0.203 240 K C 0.002 176.706 176.600 0.175 0.000 1.052 240 K CA 1.089 57.446 56.287 0.117 0.000 0.948 240 K CB 0.130 32.582 32.500 -0.079 0.000 0.728 240 K HN 0.152 nan 8.250 nan 0.000 0.448 241 E N 0.572 120.932 120.200 0.265 0.000 3.012 241 E HA 0.040 4.391 4.350 0.003 0.000 0.228 241 E C -1.119 175.825 176.600 0.573 0.000 1.184 241 E CA -0.433 56.160 56.400 0.321 0.000 1.407 241 E CB -0.164 29.627 29.700 0.151 0.000 1.438 241 E HN 0.157 nan 8.360 nan 0.000 0.435 242 Y N 0.537 121.058 120.300 0.369 0.000 2.326 242 Y HA 0.338 4.889 4.550 0.002 0.000 0.324 242 Y C -0.389 175.609 175.900 0.164 0.000 1.291 242 Y CA -0.872 57.366 58.100 0.230 0.000 1.348 242 Y CB 0.881 39.308 38.460 -0.055 0.000 1.294 242 Y HN 0.178 nan 8.280 nan 0.000 0.525 243 L N 4.829 125.701 121.223 -0.584 0.000 2.287 243 L HA 0.348 4.690 4.340 0.003 0.000 0.287 243 L C -0.662 175.947 176.870 -0.435 0.000 1.022 243 L CA -0.371 53.972 54.840 -0.828 0.000 0.814 243 L CB 0.693 41.947 42.059 -1.342 0.000 1.217 243 L HN 0.653 nan 8.230 nan 0.000 0.420 244 N N 3.043 121.546 118.700 -0.328 0.000 2.434 244 N HA -0.032 4.709 4.740 0.003 0.000 0.273 244 N C 0.742 176.072 175.510 -0.300 0.000 1.210 244 N CA 0.395 53.342 53.050 -0.172 0.000 0.992 244 N CB 0.804 39.233 38.487 -0.096 0.000 1.355 244 N HN 0.764 nan 8.380 nan 0.000 0.495 245 T N 2.618 117.008 114.554 -0.273 0.000 2.869 245 T HA -0.145 4.207 4.350 0.003 0.000 0.270 245 T C 1.261 175.979 174.700 0.029 0.000 1.082 245 T CA 1.523 63.462 62.100 -0.269 0.000 1.123 245 T CB 0.301 69.079 68.868 -0.150 0.000 0.856 245 T HN 0.481 nan 8.240 nan 0.000 0.499 246 K N 0.343 120.757 120.400 0.023 0.000 2.056 246 K HA 0.057 4.378 4.320 0.003 0.000 0.205 246 K C 2.688 179.371 176.600 0.138 0.000 1.035 246 K CA 1.418 57.762 56.287 0.094 0.000 0.955 246 K CB -0.820 31.704 32.500 0.041 0.000 0.769 246 K HN 0.341 nan 8.250 nan 0.000 0.447 247 T N -1.935 112.668 114.554 0.082 0.000 2.942 247 T HA 0.070 4.421 4.350 0.003 0.000 0.265 247 T C 1.294 176.091 174.700 0.161 0.000 1.062 247 T CA 0.906 63.066 62.100 0.100 0.000 1.139 247 T CB -0.286 68.617 68.868 0.057 0.000 0.883 247 T HN 0.369 nan 8.240 nan 0.000 0.468 248 G N 1.413 110.275 108.800 0.103 0.000 2.248 248 G HA2 -0.124 3.838 3.960 0.003 0.000 0.252 248 G HA3 -0.124 3.838 3.960 0.003 0.000 0.252 248 G C -0.316 174.587 174.900 0.005 0.000 1.085 248 G CA -0.131 45.046 45.100 0.129 0.000 0.845 248 G HN 0.647 nan 8.290 nan 0.000 0.494 249 K N -0.734 119.608 120.400 -0.095 0.000 2.378 249 K HA 0.390 4.712 4.320 0.003 0.000 0.252 249 K C -0.492 176.059 176.600 -0.082 0.000 0.931 249 K CA -0.894 55.384 56.287 -0.015 0.000 0.794 249 K CB 1.348 33.881 32.500 0.056 0.000 1.181 249 K HN 0.191 nan 8.250 nan 0.000 0.425 250 W N 3.531 124.860 121.300 0.048 0.000 2.356 250 W HA 0.131 4.793 4.660 0.002 0.000 0.311 250 W C 0.887 177.442 176.519 0.059 0.000 1.328 250 W CA 0.058 57.433 57.345 0.050 0.000 1.251 250 W CB 0.472 29.964 29.460 0.053 0.000 1.280 250 W HN 0.480 nan 8.180 nan 0.000 0.524 251 E N 3.105 123.464 120.200 0.266 0.000 2.449 251 E HA 0.554 4.905 4.350 0.003 0.000 0.278 251 E C -2.916 173.803 176.600 0.198 0.000 0.992 251 E CA -2.768 53.741 56.400 0.181 0.000 0.807 251 E CB 1.894 31.659 29.700 0.109 0.000 1.350 251 E HN -0.057 nan 8.360 nan 0.000 0.462 252 P HA 0.094 nan 4.420 nan 0.000 0.271 252 P C -0.869 176.558 177.300 0.211 0.000 1.218 252 P CA -0.314 62.891 63.100 0.175 0.000 0.780 252 P CB 0.389 32.101 31.700 0.021 0.000 0.901 253 N N 3.044 121.909 118.700 0.276 0.000 2.746 253 N HA 0.068 4.810 4.740 0.003 0.000 0.250 253 N C 0.601 176.081 175.510 -0.051 0.000 1.146 253 N CA -0.277 52.773 53.050 0.000 0.000 0.828 253 N CB 0.312 38.584 38.487 -0.359 0.000 1.158 253 N HN 0.169 nan 8.380 nan 0.000 0.519 254 L N 2.968 124.186 121.223 -0.008 0.000 2.081 254 L HA -0.109 4.233 4.340 0.003 0.000 0.212 254 L C 1.431 178.149 176.870 -0.253 0.000 1.080 254 L CA 1.996 56.698 54.840 -0.230 0.000 0.754 254 L CB -0.195 41.863 42.059 -0.002 0.000 0.893 254 L HN 0.445 nan 8.230 nan 0.000 0.433 255 D N -0.613 119.677 120.400 -0.184 0.000 2.084 255 D HA -0.206 4.435 4.640 0.003 0.000 0.194 255 D C 2.173 178.341 176.300 -0.220 0.000 0.990 255 D CA 1.677 55.566 54.000 -0.185 0.000 0.826 255 D CB -0.191 40.511 40.800 -0.164 0.000 0.971 255 D HN 0.335 nan 8.370 nan 0.000 0.453 256 L N 0.606 121.679 121.223 -0.249 0.000 2.046 256 L HA -0.145 4.196 4.340 0.003 0.000 0.208 256 L C 2.178 178.923 176.870 -0.207 0.000 1.077 256 L CA 1.287 55.993 54.840 -0.224 0.000 0.747 256 L CB -0.837 41.057 42.059 -0.275 0.000 0.896 256 L HN -0.041 nan 8.230 nan 0.000 0.432 257 F N -0.797 118.910 119.950 -0.406 0.000 2.161 257 F HA -0.273 4.256 4.527 0.003 0.000 0.300 257 F C 2.116 177.699 175.800 -0.361 0.000 1.089 257 F CA 1.653 59.368 58.000 -0.475 0.000 1.282 257 F CB -0.152 38.123 39.000 -1.208 0.000 1.010 257 F HN 0.081 nan 8.300 nan 0.000 0.485 258 M N 0.334 119.655 119.600 -0.465 0.000 2.156 258 M HA -0.019 4.463 4.480 0.003 0.000 0.264 258 M C 2.593 178.690 176.300 -0.339 0.000 1.067 258 M CA 1.461 56.489 55.300 -0.454 0.000 1.131 258 M CB -1.940 30.460 32.600 -0.334 0.000 1.368 258 M HN 0.306 nan 8.290 nan 0.000 0.416 259 A N 0.512 123.188 122.820 -0.239 0.000 1.902 259 A HA -0.163 4.159 4.320 0.003 0.000 0.217 259 A C 2.360 179.907 177.584 -0.062 0.000 1.181 259 A CA 1.412 53.376 52.037 -0.121 0.000 0.623 259 A CB -0.323 18.612 19.000 -0.108 0.000 0.818 259 A HN 0.338 nan 8.150 nan 0.000 0.443 260 R N -1.142 119.251 120.500 -0.178 0.000 2.055 260 R HA 0.201 4.543 4.340 0.003 0.000 0.221 260 R C 1.808 177.962 176.300 -0.244 0.000 1.154 260 R CA 1.218 57.195 56.100 -0.204 0.000 0.975 260 R CB -0.894 29.296 30.300 -0.183 0.000 0.869 260 R HN 0.537 nan 8.270 nan 0.000 0.437 261 I N -0.431 119.877 120.570 -0.437 0.000 3.025 261 I HA 0.133 4.305 4.170 0.003 0.000 0.236 261 I C 2.409 178.262 176.117 -0.440 0.000 1.063 261 I CA 1.123 62.147 61.300 -0.461 0.000 1.476 261 I CB -1.276 36.315 38.000 -0.681 0.000 1.331 261 I HN 0.223 nan 8.210 nan 0.000 0.457 262 G N 2.006 110.241 108.800 -0.941 0.000 2.878 262 G HA2 -0.388 3.574 3.960 0.003 0.000 0.267 262 G HA3 -0.388 3.574 3.960 0.003 0.000 0.267 262 G C 1.265 175.984 174.900 -0.302 0.000 1.104 262 G CA 1.760 46.543 45.100 -0.529 0.000 0.746 262 G HN 0.453 nan 8.290 nan 0.000 0.696 263 N N 0.641 119.134 118.700 -0.344 0.000 2.551 263 N HA 0.057 4.798 4.740 0.003 0.000 0.199 263 N C -0.596 174.462 175.510 -0.753 0.000 1.277 263 N CA 0.551 53.309 53.050 -0.487 0.000 0.870 263 N CB -0.109 38.042 38.487 -0.560 0.000 1.028 263 N HN 0.298 nan 8.380 nan 0.000 0.452 264 F N -0.451 119.392 119.950 -0.178 0.000 2.809 264 F HA 0.323 4.852 4.527 0.003 0.000 0.369 264 F C -1.674 174.070 175.800 -0.093 0.000 1.225 264 F CA -1.987 55.934 58.000 -0.132 0.000 1.201 264 F CB 1.962 40.870 39.000 -0.153 0.000 1.527 264 F HN -0.171 nan 8.300 nan 0.000 0.565 265 P HA -0.290 nan 4.420 nan 0.000 0.219 265 P C 1.447 178.805 177.300 0.097 0.000 1.161 265 P CA 2.169 65.286 63.100 0.028 0.000 0.909 265 P CB 0.194 31.895 31.700 0.002 0.000 0.793 266 D N -0.516 119.953 120.400 0.115 0.000 2.149 266 D HA -0.204 4.437 4.640 0.003 0.000 0.198 266 D C 1.766 178.144 176.300 0.130 0.000 0.990 266 D CA 1.415 55.493 54.000 0.130 0.000 0.839 266 D CB -0.972 39.897 40.800 0.115 0.000 0.948 266 D HN 0.222 nan 8.370 nan 0.000 0.460 267 R N 0.409 120.970 120.500 0.101 0.000 2.081 267 R HA -0.028 4.313 4.340 0.003 0.000 0.235 267 R C 2.636 179.019 176.300 0.137 0.000 1.131 267 R CA 1.151 57.284 56.100 0.055 0.000 0.960 267 R CB -0.418 29.860 30.300 -0.036 0.000 0.856 267 R HN 0.139 nan 8.270 nan 0.000 0.436 268 V N 0.571 120.585 119.914 0.166 0.000 2.427 268 V HA -0.208 3.913 4.120 0.003 0.000 0.248 268 V C 2.070 178.418 176.094 0.423 0.000 1.051 268 V CA 2.078 64.541 62.300 0.272 0.000 1.048 268 V CB -0.571 31.375 31.823 0.206 0.000 0.666 268 V HN 0.389 nan 8.190 nan 0.000 0.456 269 T N 0.165 114.931 114.554 0.353 0.000 2.821 269 T HA -0.119 4.233 4.350 0.003 0.000 0.267 269 T C 1.831 176.768 174.700 0.395 0.000 1.046 269 T CA 1.286 63.636 62.100 0.418 0.000 1.139 269 T CB -0.335 68.721 68.868 0.313 0.000 0.871 269 T HN 0.456 nan 8.240 nan 0.000 0.454 270 N N 1.160 120.040 118.700 0.299 0.000 2.244 270 N HA 0.053 4.795 4.740 0.003 0.000 0.183 270 N C 1.854 177.601 175.510 0.394 0.000 1.016 270 N CA 0.868 54.092 53.050 0.291 0.000 0.866 270 N CB -0.215 38.351 38.487 0.132 0.000 0.980 270 N HN 0.439 nan 8.380 nan 0.000 0.430 271 M N -0.505 119.316 119.600 0.367 0.000 2.132 271 M HA -0.148 4.333 4.480 0.003 0.000 0.263 271 M C 1.669 178.178 176.300 0.347 0.000 1.065 271 M CA 1.330 56.835 55.300 0.341 0.000 1.122 271 M CB -0.478 32.287 32.600 0.274 0.000 1.365 271 M HN 0.064 nan 8.290 nan 0.000 0.411 272 Y N -0.436 120.040 120.300 0.292 0.000 2.224 272 Y HA -0.244 4.308 4.550 0.002 0.000 0.289 272 Y C 2.246 178.304 175.900 0.264 0.000 1.146 272 Y CA 1.736 59.979 58.100 0.239 0.000 1.182 272 Y CB -0.639 37.923 38.460 0.171 0.000 0.983 272 Y HN 0.127 nan 8.280 nan 0.000 0.524 273 F N 1.261 121.390 119.950 0.298 0.000 2.046 273 F HA -0.315 4.214 4.527 0.003 0.000 0.297 273 F C 2.053 178.000 175.800 0.246 0.000 1.123 273 F CA 1.953 60.083 58.000 0.217 0.000 1.199 273 F CB -0.631 38.480 39.000 0.185 0.000 0.972 273 F HN -0.020 nan 8.300 nan 0.000 0.474 274 N N -0.333 118.594 118.700 0.378 0.000 2.069 274 N HA -0.278 4.464 4.740 0.003 0.000 0.191 274 N C 1.827 177.510 175.510 0.289 0.000 1.031 274 N CA 1.827 55.084 53.050 0.346 0.000 0.852 274 N CB -1.262 37.540 38.487 0.524 0.000 1.018 274 N HN 0.538 nan 8.380 nan 0.000 0.423 275 Y N 1.376 121.791 120.300 0.192 0.000 2.151 275 Y HA -0.237 4.314 4.550 0.002 0.000 0.284 275 Y C 2.271 178.293 175.900 0.203 0.000 1.166 275 Y CA 1.997 60.219 58.100 0.203 0.000 1.163 275 Y CB -0.308 38.186 38.460 0.056 0.000 0.974 275 Y HN 0.114 nan 8.280 nan 0.000 0.511 276 A N -1.071 121.927 122.820 0.296 0.000 1.969 276 A HA -0.093 4.229 4.320 0.003 0.000 0.218 276 A C 2.215 179.814 177.584 0.024 0.000 1.169 276 A CA 1.673 53.821 52.037 0.186 0.000 0.635 276 A CB -1.092 17.947 19.000 0.066 0.000 0.810 276 A HN 0.339 nan 8.150 nan 0.000 0.445 277 V N -0.444 119.392 119.914 -0.130 0.000 2.231 277 V HA -0.195 3.927 4.120 0.003 0.000 0.240 277 V C 2.495 178.489 176.094 -0.167 0.000 1.039 277 V CA 1.883 64.067 62.300 -0.193 0.000 0.998 277 V CB -1.101 30.590 31.823 -0.219 0.000 0.639 277 V HN 0.320 nan 8.190 nan 0.000 0.451 278 V N 0.688 120.536 119.914 -0.111 0.000 2.546 278 V HA -0.284 3.838 4.120 0.003 0.000 0.254 278 V C 2.619 178.421 176.094 -0.488 0.000 1.076 278 V CA 2.050 64.217 62.300 -0.223 0.000 1.087 278 V CB -1.361 30.402 31.823 -0.101 0.000 0.674 278 V HN 0.559 nan 8.190 nan 0.000 0.470 279 A N -0.324 122.216 122.820 -0.467 0.000 1.898 279 A HA -0.153 4.169 4.320 0.003 0.000 0.214 279 A C 2.357 179.672 177.584 -0.448 0.000 1.183 279 A CA 1.628 53.294 52.037 -0.618 0.000 0.622 279 A CB -0.375 18.524 19.000 -0.168 0.000 0.824 279 A HN 0.488 nan 8.150 nan 0.000 0.444 280 K N -0.149 119.981 120.400 -0.450 0.000 2.148 280 K HA -0.017 4.304 4.320 0.003 0.000 0.204 280 K C 2.056 178.373 176.600 -0.472 0.000 1.050 280 K CA 1.019 56.751 56.287 -0.924 0.000 0.942 280 K CB -0.250 31.911 32.500 -0.566 0.000 0.724 280 K HN 0.360 nan 8.250 nan 0.000 0.446 281 A N 1.406 124.017 122.820 -0.349 0.000 1.873 281 A HA -0.103 4.218 4.320 0.003 0.000 0.215 281 A C 2.087 179.526 177.584 -0.240 0.000 1.186 281 A CA 1.087 52.962 52.037 -0.269 0.000 0.616 281 A CB -0.606 18.235 19.000 -0.266 0.000 0.823 281 A HN 0.289 nan 8.150 nan 0.000 0.442 282 L N -2.541 118.502 121.223 -0.300 0.000 2.042 282 L HA -0.227 4.115 4.340 0.003 0.000 0.210 282 L C 2.514 179.306 176.870 -0.131 0.000 1.076 282 L CA 1.755 56.448 54.840 -0.245 0.000 0.749 282 L CB -0.467 41.359 42.059 -0.387 0.000 0.893 282 L HN 0.741 nan 8.230 nan 0.000 0.432 283 W N 1.079 122.153 121.300 -0.377 0.000 2.333 283 W HA -0.226 4.435 4.660 0.002 0.000 0.316 283 W C 2.619 179.009 176.519 -0.214 0.000 1.215 283 W CA 1.430 58.591 57.345 -0.306 0.000 1.278 283 W CB -0.056 29.076 29.460 -0.547 0.000 1.154 283 W HN -0.132 nan 8.180 nan 0.000 0.486 284 K N 0.478 120.854 120.400 -0.040 0.000 2.089 284 K HA -0.224 4.098 4.320 0.003 0.000 0.210 284 K C 1.881 178.417 176.600 -0.107 0.000 1.048 284 K CA 2.451 58.672 56.287 -0.110 0.000 0.926 284 K CB -1.365 31.089 32.500 -0.077 0.000 0.714 284 K HN 0.596 nan 8.250 nan 0.000 0.448 285 I N -1.454 119.068 120.570 -0.081 0.000 2.876 285 I HA -0.112 4.059 4.170 0.003 0.000 0.264 285 I C 2.538 178.707 176.117 0.086 0.000 1.204 285 I CA 0.688 61.996 61.300 0.013 0.000 1.485 285 I CB -0.429 37.547 38.000 -0.040 0.000 1.103 285 I HN 0.034 nan 8.210 nan 0.000 0.446 286 Q N 2.682 122.455 119.800 -0.045 0.000 2.103 286 Q HA -0.210 4.131 4.340 0.003 0.000 0.213 286 Q C -0.574 175.370 176.000 -0.094 0.000 1.008 286 Q CA 3.087 58.847 55.803 -0.071 0.000 0.879 286 Q CB -1.381 27.262 28.738 -0.159 0.000 0.946 286 Q HN 0.368 nan 8.270 nan 0.000 0.413 287 P HA -0.122 nan 4.420 nan 0.000 0.229 287 P C -0.307 176.565 177.300 -0.714 0.000 1.150 287 P CA 1.186 64.019 63.100 -0.445 0.000 0.765 287 P CB -0.036 31.338 31.700 -0.543 0.000 0.783 288 Y N -2.690 117.563 120.300 -0.079 0.000 2.453 288 Y HA 0.246 4.797 4.550 0.003 0.000 0.247 288 Y C 0.972 176.868 175.900 -0.007 0.000 1.124 288 Y CA -0.651 57.422 58.100 -0.046 0.000 1.243 288 Y CB -0.493 37.930 38.460 -0.062 0.000 1.213 288 Y HN -0.246 nan 8.280 nan 0.000 0.523 289 L N 3.788 125.082 121.223 0.118 0.000 2.601 289 L HA 0.020 4.362 4.340 0.003 0.000 0.277 289 L C -2.131 174.844 176.870 0.176 0.000 1.219 289 L CA -1.259 53.676 54.840 0.159 0.000 0.915 289 L CB -0.046 42.135 42.059 0.203 0.000 1.160 289 L HN -0.088 nan 8.230 nan 0.000 0.494 290 P HA 0.071 nan 4.420 nan 0.000 0.277 290 P C -0.501 176.950 177.300 0.253 0.000 1.271 290 P CA -0.526 62.695 63.100 0.203 0.000 0.795 290 P CB 0.505 32.317 31.700 0.188 0.000 1.101 291 E N 0.914 121.234 120.200 0.200 0.000 2.148 291 E HA 0.043 4.394 4.350 0.003 0.000 0.308 291 E C 0.566 177.263 176.600 0.162 0.000 1.278 291 E CA -0.012 56.510 56.400 0.203 0.000 1.368 291 E CB -1.049 28.846 29.700 0.324 0.000 1.229 291 E HN 0.443 nan 8.360 nan 0.000 0.494 292 F N -0.268 119.695 119.950 0.022 0.000 2.604 292 F HA -0.043 4.486 4.527 0.003 0.000 0.298 292 F C 1.599 177.283 175.800 -0.194 0.000 1.131 292 F CA 0.730 58.682 58.000 -0.080 0.000 1.457 292 F CB -0.045 38.925 39.000 -0.051 0.000 1.095 292 F HN 0.126 nan 8.300 nan 0.000 0.574 293 S N -0.435 114.862 115.700 -0.672 0.000 2.666 293 S HA 0.092 4.563 4.470 0.003 0.000 0.239 293 S C 1.466 175.871 174.600 -0.324 0.000 1.031 293 S CA -0.048 57.846 58.200 -0.511 0.000 1.015 293 S CB -1.478 61.282 63.200 -0.735 0.000 0.981 293 S HN 0.441 nan 8.310 nan 0.000 0.547 294 F N 2.692 122.511 119.950 -0.218 0.000 2.171 294 F HA -0.015 4.513 4.527 0.003 0.000 0.300 294 F C 2.351 178.107 175.800 -0.073 0.000 1.090 294 F CA 0.631 58.551 58.000 -0.134 0.000 1.293 294 F CB -1.504 37.427 39.000 -0.115 0.000 1.013 294 F HN 0.435 nan 8.300 nan 0.000 0.486 295 c N -0.225 117.887 118.600 -0.814 0.000 2.448 295 c HA 0.026 4.598 4.570 0.003 0.000 0.280 295 c C 1.070 175.054 174.090 -0.178 0.000 1.398 295 c CA -0.038 56.031 56.329 -0.434 0.000 1.774 295 c CB -1.811 40.334 42.510 -0.607 0.000 1.888 295 c HN 0.525 nan 8.230 nan 0.000 0.519 296 D N 0.740 121.045 120.400 -0.158 0.000 2.374 296 D HA 0.267 4.909 4.640 0.003 0.000 0.240 296 D C 1.100 177.389 176.300 -0.019 0.000 1.229 296 D CA -0.294 53.672 54.000 -0.056 0.000 0.895 296 D CB 0.166 40.959 40.800 -0.011 0.000 1.046 296 D HN 0.439 nan 8.370 nan 0.000 0.498 297 L N 2.938 124.159 121.223 -0.004 0.000 2.283 297 L HA -0.256 4.086 4.340 0.003 0.000 0.217 297 L C 1.856 178.738 176.870 0.020 0.000 1.104 297 L CA 0.718 55.565 54.840 0.012 0.000 0.772 297 L CB -0.386 41.682 42.059 0.014 0.000 0.899 297 L HN 0.443 nan 8.230 nan 0.000 0.439 298 V N -1.619 118.312 119.914 0.028 0.000 2.374 298 V HA -0.051 4.070 4.120 0.003 0.000 0.241 298 V C 0.908 177.031 176.094 0.047 0.000 1.034 298 V CA 1.115 63.442 62.300 0.044 0.000 1.037 298 V CB -0.297 31.564 31.823 0.063 0.000 0.682 298 V HN 0.451 nan 8.190 nan 0.000 0.463 299 N N 0.815 119.543 118.700 0.047 0.000 3.170 299 N HA 0.226 4.968 4.740 0.003 0.000 0.305 299 N C 0.686 176.167 175.510 -0.047 0.000 1.499 299 N CA -0.090 52.977 53.050 0.029 0.000 1.110 299 N CB 1.025 39.561 38.487 0.081 0.000 1.390 299 N HN 0.479 nan 8.380 nan 0.000 0.508 300 K N 0.882 121.266 120.400 -0.027 0.000 1.980 300 K HA -0.041 4.280 4.320 0.003 0.000 0.208 300 K C 1.337 177.897 176.600 -0.067 0.000 1.043 300 K CA 0.853 57.117 56.287 -0.037 0.000 0.938 300 K CB 0.219 32.722 32.500 0.005 0.000 0.724 300 K HN 0.163 nan 8.250 nan 0.000 0.438 301 E N 1.284 121.461 120.200 -0.037 0.000 2.130 301 E HA -0.217 4.135 4.350 0.003 0.000 0.196 301 E C 2.029 178.589 176.600 -0.067 0.000 0.998 301 E CA 0.917 57.294 56.400 -0.038 0.000 0.806 301 E CB -0.431 29.265 29.700 -0.007 0.000 0.738 301 E HN 0.266 nan 8.360 nan 0.000 0.459 302 I N 1.683 122.214 120.570 -0.065 0.000 2.161 302 I HA -0.346 3.826 4.170 0.003 0.000 0.246 302 I C 2.336 178.376 176.117 -0.128 0.000 1.048 302 I CA 1.601 62.868 61.300 -0.054 0.000 1.314 302 I CB -1.196 36.750 38.000 -0.089 0.000 1.014 302 I HN 0.141 nan 8.210 nan 0.000 0.418 303 K N 1.101 121.261 120.400 -0.400 0.000 2.025 303 K HA -0.176 4.146 4.320 0.003 0.000 0.207 303 K C 1.838 178.330 176.600 -0.180 0.000 1.049 303 K CA 1.742 57.694 56.287 -0.558 0.000 0.933 303 K CB -0.506 31.390 32.500 -1.008 0.000 0.714 303 K HN 0.261 nan 8.250 nan 0.000 0.438 304 N N 0.946 119.560 118.700 -0.142 0.000 2.188 304 N HA -0.062 4.680 4.740 0.003 0.000 0.184 304 N C 1.502 177.000 175.510 -0.020 0.000 1.018 304 N CA 1.148 54.160 53.050 -0.065 0.000 0.858 304 N CB 0.097 38.549 38.487 -0.059 0.000 0.989 304 N HN 0.172 nan 8.380 nan 0.000 0.426 305 K N -0.302 120.092 120.400 -0.011 0.000 2.362 305 K HA -0.082 4.239 4.320 0.003 0.000 0.200 305 K C 1.772 178.397 176.600 0.043 0.000 1.046 305 K CA 0.664 56.964 56.287 0.021 0.000 0.952 305 K CB -0.035 32.484 32.500 0.032 0.000 0.753 305 K HN 0.363 nan 8.250 nan 0.000 0.466 306 M N 0.393 120.029 119.600 0.061 0.000 2.357 306 M HA -0.096 4.386 4.480 0.003 0.000 0.266 306 M C 1.024 177.365 176.300 0.068 0.000 1.095 306 M CA 1.390 56.742 55.300 0.086 0.000 1.156 306 M CB 0.227 32.940 32.600 0.188 0.000 1.365 306 M HN -0.063 nan 8.290 nan 0.000 0.447 307 D N 0.930 121.361 120.400 0.052 0.000 2.087 307 D HA -0.220 4.422 4.640 0.003 0.000 0.192 307 D C 1.554 177.879 176.300 0.042 0.000 0.993 307 D CA 1.928 55.949 54.000 0.034 0.000 0.828 307 D CB -0.725 40.080 40.800 0.007 0.000 0.968 307 D HN 0.526 nan 8.370 nan 0.000 0.448 308 N N 0.650 119.371 118.700 0.036 0.000 2.089 308 N HA -0.220 4.521 4.740 0.003 0.000 0.198 308 N C 1.691 177.242 175.510 0.068 0.000 1.017 308 N CA 2.982 56.059 53.050 0.044 0.000 0.880 308 N CB -0.234 38.274 38.487 0.035 0.000 1.042 308 N HN 0.050 nan 8.380 nan 0.000 0.446 309 V N 0.523 120.480 119.914 0.072 0.000 2.229 309 V HA -0.188 3.934 4.120 0.003 0.000 0.243 309 V C 2.379 178.550 176.094 0.129 0.000 1.042 309 V CA 1.593 63.952 62.300 0.098 0.000 1.000 309 V CB -0.872 31.006 31.823 0.092 0.000 0.637 309 V HN 0.308 nan 8.190 nan 0.000 0.446 310 I N 1.011 121.644 120.570 0.105 0.000 2.290 310 I HA -0.285 3.886 4.170 0.003 0.000 0.253 310 I C 2.532 178.790 176.117 0.234 0.000 1.112 310 I CA 2.035 63.410 61.300 0.125 0.000 1.377 310 I CB -1.555 36.482 38.000 0.062 0.000 1.060 310 I HN 0.358 nan 8.210 nan 0.000 0.428 311 S N 0.274 116.084 115.700 0.182 0.000 2.345 311 S HA -0.172 4.300 4.470 0.003 0.000 0.219 311 S C 1.786 176.524 174.600 0.230 0.000 1.031 311 S CA 0.924 59.253 58.200 0.215 0.000 0.984 311 S CB -0.255 63.021 63.200 0.126 0.000 0.874 311 S HN 0.547 nan 8.310 nan 0.000 0.451 312 Q N 0.755 120.657 119.800 0.170 0.000 2.443 312 Q HA 0.007 4.349 4.340 0.003 0.000 0.213 312 Q C 1.812 177.908 176.000 0.160 0.000 0.982 312 Q CA 0.663 56.552 55.803 0.143 0.000 0.894 312 Q CB -0.473 28.334 28.738 0.116 0.000 0.947 312 Q HN 0.503 nan 8.270 nan 0.000 0.480 313 L N 0.342 121.699 121.223 0.224 0.000 2.109 313 L HA -0.068 4.274 4.340 0.003 0.000 0.207 313 L C 0.807 177.743 176.870 0.109 0.000 1.086 313 L CA 0.047 55.029 54.840 0.235 0.000 0.760 313 L CB -0.558 41.696 42.059 0.325 0.000 0.910 313 L HN 0.221 nan 8.230 nan 0.000 0.437 314 D N 0.572 121.073 120.400 0.169 0.000 2.973 314 D HA -0.104 4.537 4.640 0.003 0.000 0.214 314 D C 0.068 176.168 176.300 -0.333 0.000 1.079 314 D CA 0.982 54.944 54.000 -0.064 0.000 0.797 314 D CB 0.481 41.425 40.800 0.239 0.000 1.168 314 D HN 0.063 nan 8.370 nan 0.000 0.515 315 T N 2.039 116.158 114.554 -0.725 0.000 2.762 315 T HA 0.274 4.625 4.350 0.003 0.000 0.301 315 T C 0.473 174.856 174.700 -0.529 0.000 1.299 315 T CA -0.757 60.947 62.100 -0.660 0.000 1.005 315 T CB 1.365 69.706 68.868 -0.879 0.000 1.377 315 T HN 0.375 nan 8.240 nan 0.000 0.504 316 K N 0.779 120.979 120.400 -0.333 0.000 2.228 316 K HA 0.216 4.537 4.320 0.003 0.000 0.202 316 K C 2.055 178.534 176.600 -0.201 0.000 1.051 316 K CA 0.749 56.917 56.287 -0.197 0.000 0.960 316 K CB -0.139 32.288 32.500 -0.123 0.000 0.743 316 K HN 0.584 nan 8.250 nan 0.000 0.458 317 I N 0.571 120.963 120.570 -0.296 0.000 2.248 317 I HA -0.276 3.895 4.170 0.003 0.000 0.248 317 I C 1.321 177.375 176.117 -0.105 0.000 1.107 317 I CA 1.081 62.252 61.300 -0.215 0.000 1.373 317 I CB -0.410 37.432 38.000 -0.264 0.000 1.055 317 I HN 0.064 nan 8.210 nan 0.000 0.418 318 F N 1.494 121.309 119.950 -0.225 0.000 2.605 318 F HA -0.149 4.380 4.527 0.003 0.000 0.296 318 F C 2.024 177.731 175.800 -0.155 0.000 1.146 318 F CA 0.682 58.526 58.000 -0.260 0.000 1.478 318 F CB -1.336 37.339 39.000 -0.543 0.000 1.107 318 F HN 0.238 nan 8.300 nan 0.000 0.600 319 N N -0.210 118.519 118.700 0.048 0.000 2.424 319 N HA -0.055 4.687 4.740 0.003 0.000 0.178 319 N C 0.660 176.192 175.510 0.037 0.000 1.060 319 N CA 0.336 53.413 53.050 0.045 0.000 0.901 319 N CB 0.132 38.632 38.487 0.023 0.000 0.979 319 N HN 0.237 nan 8.380 nan 0.000 0.451 320 E N 0.895 121.108 120.200 0.022 0.000 2.374 320 E HA 0.003 4.355 4.350 0.003 0.000 0.260 320 E C -0.367 176.232 176.600 -0.002 0.000 1.101 320 E CA 0.032 56.437 56.400 0.009 0.000 0.907 320 E CB 0.804 30.502 29.700 -0.005 0.000 1.014 320 E HN 0.004 nan 8.360 nan 0.000 0.427 321 D N 1.790 122.174 120.400 -0.026 0.000 3.179 321 D HA 0.116 4.758 4.640 0.003 0.000 0.267 321 D C 1.131 177.325 176.300 -0.177 0.000 1.348 321 D CA -0.107 53.865 54.000 -0.047 0.000 0.897 321 D CB -0.569 40.237 40.800 0.011 0.000 1.062 321 D HN 0.326 nan 8.370 nan 0.000 0.494 322 L N -0.291 120.842 121.223 -0.150 0.000 2.232 322 L HA -0.235 4.107 4.340 0.003 0.000 0.219 322 L C 1.722 178.491 176.870 -0.168 0.000 1.086 322 L CA 1.024 55.761 54.840 -0.171 0.000 0.789 322 L CB -0.645 41.263 42.059 -0.252 0.000 0.890 322 L HN 0.245 nan 8.230 nan 0.000 0.441 323 V N -0.763 119.070 119.914 -0.136 0.000 3.006 323 V HA 0.173 4.294 4.120 0.003 0.000 0.357 323 V C 0.060 176.318 176.094 0.274 0.000 1.377 323 V CA -0.495 61.857 62.300 0.087 0.000 1.198 323 V CB -0.557 31.291 31.823 0.042 0.000 1.216 323 V HN 0.385 nan 8.190 nan 0.000 0.520 324 F N 0.103 120.215 119.950 0.271 0.000 3.019 324 F HA -0.321 4.208 4.527 0.003 0.000 0.259 324 F C 1.646 177.553 175.800 0.178 0.000 0.976 324 F CA 0.770 58.892 58.000 0.203 0.000 0.876 324 F CB -1.817 37.294 39.000 0.184 0.000 0.784 324 F HN 0.367 nan 8.300 nan 0.000 0.786 325 A N 0.186 123.183 122.820 0.295 0.000 1.898 325 A HA -0.190 4.132 4.320 0.003 0.000 0.216 325 A C 2.216 179.868 177.584 0.113 0.000 1.181 325 A CA 1.797 53.975 52.037 0.236 0.000 0.620 325 A CB -0.296 18.865 19.000 0.267 0.000 0.819 325 A HN 0.537 nan 8.150 nan 0.000 0.442 326 N N 0.061 118.835 118.700 0.124 0.000 2.515 326 N HA -0.056 4.686 4.740 0.003 0.000 0.185 326 N C 0.140 175.704 175.510 0.090 0.000 1.109 326 N CA 1.005 54.109 53.050 0.090 0.000 0.903 326 N CB 0.027 38.567 38.487 0.089 0.000 0.969 326 N HN 0.503 nan 8.380 nan 0.000 0.450 327 D N -0.206 120.272 120.400 0.130 0.000 2.454 327 D HA 0.145 4.787 4.640 0.003 0.000 0.214 327 D C 0.633 176.956 176.300 0.039 0.000 1.088 327 D CA -0.036 54.026 54.000 0.103 0.000 0.855 327 D CB 1.352 42.255 40.800 0.171 0.000 1.025 327 D HN 0.121 nan 8.370 nan 0.000 0.502 328 L N 1.215 122.454 121.223 0.027 0.000 2.395 328 L HA 0.149 4.491 4.340 0.003 0.000 0.269 328 L C 1.040 177.852 176.870 -0.096 0.000 1.133 328 L CA -0.235 54.568 54.840 -0.061 0.000 0.812 328 L CB 1.382 43.367 42.059 -0.124 0.000 1.125 328 L HN -0.101 nan 8.230 nan 0.000 0.452 329 S N 1.143 116.784 115.700 -0.097 0.000 2.584 329 S HA 0.027 4.499 4.470 0.003 0.000 0.270 329 S C 0.832 175.374 174.600 -0.096 0.000 1.346 329 S CA -0.499 57.655 58.200 -0.075 0.000 1.018 329 S CB 0.728 63.895 63.200 -0.055 0.000 0.899 329 S HN 0.511 nan 8.310 nan 0.000 0.542 330 L N 4.032 125.217 121.223 -0.064 0.000 2.027 330 L HA 0.024 4.365 4.340 0.003 0.000 0.206 330 L C 2.735 179.579 176.870 -0.043 0.000 1.074 330 L CA 2.831 57.635 54.840 -0.060 0.000 0.745 330 L CB -1.600 40.441 42.059 -0.031 0.000 0.898 330 L HN 1.036 nan 8.230 nan 0.000 0.433 331 T N -2.454 112.089 114.554 -0.017 0.000 2.737 331 T HA -0.217 4.135 4.350 0.003 0.000 0.265 331 T C 1.969 176.683 174.700 0.023 0.000 1.038 331 T CA 1.290 63.396 62.100 0.010 0.000 1.144 331 T CB -1.042 67.837 68.868 0.019 0.000 0.866 331 T HN 0.219 nan 8.240 nan 0.000 0.434 332 L N 1.564 122.788 121.223 0.003 0.000 2.034 332 L HA -0.148 4.193 4.340 0.003 0.000 0.217 332 L C 2.500 179.392 176.870 0.037 0.000 1.077 332 L CA 1.802 56.650 54.840 0.013 0.000 0.769 332 L CB -0.801 41.220 42.059 -0.065 0.000 0.890 332 L HN 0.279 nan 8.230 nan 0.000 0.435 333 K N -0.512 119.837 120.400 -0.084 0.000 1.987 333 K HA -0.217 4.104 4.320 0.003 0.000 0.216 333 K C 1.803 178.491 176.600 0.146 0.000 1.051 333 K CA 1.935 58.111 56.287 -0.185 0.000 0.942 333 K CB -0.595 31.608 32.500 -0.495 0.000 0.722 333 K HN 0.487 nan 8.250 nan 0.000 0.444 334 D N 0.631 121.102 120.400 0.118 0.000 2.133 334 D HA -0.225 4.417 4.640 0.003 0.000 0.195 334 D C 1.876 178.310 176.300 0.222 0.000 0.997 334 D CA 1.191 55.291 54.000 0.168 0.000 0.840 334 D CB -0.168 40.695 40.800 0.106 0.000 0.947 334 D HN 0.372 nan 8.370 nan 0.000 0.452 335 E N 0.078 120.416 120.200 0.230 0.000 2.085 335 E HA -0.184 4.168 4.350 0.003 0.000 0.194 335 E C 2.029 178.865 176.600 0.393 0.000 0.994 335 E CA 0.643 57.201 56.400 0.264 0.000 0.801 335 E CB -0.253 29.631 29.700 0.307 0.000 0.743 335 E HN 0.328 nan 8.360 nan 0.000 0.453 336 F N 0.815 120.990 119.950 0.375 0.000 2.171 336 F HA -0.198 4.331 4.527 0.003 0.000 0.300 336 F C 2.300 178.275 175.800 0.292 0.000 1.090 336 F CA 0.699 58.983 58.000 0.474 0.000 1.293 336 F CB 0.183 39.469 39.000 0.476 0.000 1.013 336 F HN -0.023 nan 8.300 nan 0.000 0.486 337 R N -0.242 120.547 120.500 0.483 0.000 2.115 337 R HA -0.080 4.262 4.340 0.003 0.000 0.226 337 R C 2.273 178.728 176.300 0.259 0.000 1.100 337 R CA 1.097 57.368 56.100 0.285 0.000 0.980 337 R CB -0.913 29.509 30.300 0.204 0.000 0.875 337 R HN 0.240 nan 8.270 nan 0.000 0.445 338 S N 0.870 116.697 115.700 0.212 0.000 2.348 338 S HA -0.087 4.384 4.470 0.003 0.000 0.221 338 S C 1.889 176.539 174.600 0.082 0.000 1.033 338 S CA 0.972 59.245 58.200 0.122 0.000 1.010 338 S CB -0.071 63.176 63.200 0.079 0.000 0.891 338 S HN 0.202 nan 8.310 nan 0.000 0.442 339 R N 0.345 120.853 120.500 0.013 0.000 2.133 339 R HA -0.094 4.248 4.340 0.003 0.000 0.247 339 R C 1.862 178.134 176.300 -0.046 0.000 1.151 339 R CA 1.340 57.354 56.100 -0.143 0.000 0.971 339 R CB -1.194 28.748 30.300 -0.597 0.000 0.866 339 R HN 0.425 nan 8.270 nan 0.000 0.447 340 F N 1.446 121.403 119.950 0.012 0.000 2.098 340 F HA -0.158 4.370 4.527 0.002 0.000 0.294 340 F C 2.296 178.127 175.800 0.052 0.000 1.107 340 F CA 1.744 59.791 58.000 0.077 0.000 1.234 340 F CB -0.383 38.682 39.000 0.108 0.000 1.002 340 F HN 0.034 nan 8.300 nan 0.000 0.472 341 K N -0.482 120.047 120.400 0.215 0.000 2.442 341 K HA -0.165 4.156 4.320 0.003 0.000 0.198 341 K C 1.139 177.771 176.600 0.053 0.000 1.044 341 K CA 1.677 58.038 56.287 0.125 0.000 0.948 341 K CB -0.742 31.821 32.500 0.104 0.000 0.762 341 K HN 0.089 nan 8.250 nan 0.000 0.472 342 N N -0.362 118.354 118.700 0.027 0.000 2.336 342 N HA 0.070 4.812 4.740 0.003 0.000 0.189 342 N C 0.527 175.996 175.510 -0.067 0.000 1.113 342 N CA 0.106 53.143 53.050 -0.022 0.000 0.858 342 N CB 0.578 39.048 38.487 -0.028 0.000 0.970 342 N HN 0.107 nan 8.380 nan 0.000 0.471 343 V N -1.023 118.839 119.914 -0.087 0.000 2.806 343 V HA -0.048 4.074 4.120 0.003 0.000 0.239 343 V C 2.225 178.257 176.094 -0.104 0.000 1.113 343 V CA 1.648 63.862 62.300 -0.144 0.000 1.137 343 V CB -0.310 31.348 31.823 -0.275 0.000 0.865 343 V HN 0.476 nan 8.190 nan 0.000 0.482 344 T N -1.596 112.929 114.554 -0.049 0.000 2.946 344 T HA -0.234 4.118 4.350 0.003 0.000 0.271 344 T C 1.673 176.367 174.700 -0.010 0.000 1.104 344 T CA 1.603 63.703 62.100 0.000 0.000 1.114 344 T CB -0.240 68.671 68.868 0.073 0.000 0.867 344 T HN 0.413 nan 8.240 nan 0.000 0.513 345 K N 0.713 121.094 120.400 -0.031 0.000 2.005 345 K HA 0.246 4.568 4.320 0.003 0.000 0.206 345 K C 2.208 178.759 176.600 -0.082 0.000 1.044 345 K CA 1.164 57.425 56.287 -0.044 0.000 0.942 345 K CB -0.271 32.204 32.500 -0.042 0.000 0.727 345 K HN 0.340 nan 8.250 nan 0.000 0.439 346 I N 1.783 122.284 120.570 -0.115 0.000 2.761 346 I HA -0.256 3.916 4.170 0.003 0.000 0.266 346 I C 1.794 177.819 176.117 -0.155 0.000 1.239 346 I CA 0.622 61.825 61.300 -0.161 0.000 1.451 346 I CB -0.282 37.589 38.000 -0.216 0.000 1.096 346 I HN 0.220 nan 8.210 nan 0.000 0.465 347 M N -0.247 119.282 119.600 -0.118 0.000 2.623 347 M HA -0.165 4.317 4.480 0.003 0.000 0.258 347 M C 1.135 177.376 176.300 -0.099 0.000 1.067 347 M CA 1.312 56.552 55.300 -0.099 0.000 1.068 347 M CB -1.027 31.548 32.600 -0.042 0.000 1.409 347 M HN 0.242 nan 8.290 nan 0.000 0.504 348 D N -0.921 119.410 120.400 -0.115 0.000 2.349 348 D HA 0.027 4.669 4.640 0.003 0.000 0.215 348 D C 1.125 177.307 176.300 -0.197 0.000 1.016 348 D CA 0.433 54.353 54.000 -0.134 0.000 0.870 348 D CB 0.268 40.987 40.800 -0.134 0.000 0.917 348 D HN 0.373 nan 8.370 nan 0.000 0.524 349 c N 1.029 119.518 118.600 -0.184 0.000 2.625 349 c HA 0.185 4.756 4.570 0.003 0.000 0.285 349 c C 0.910 174.948 174.090 -0.087 0.000 1.279 349 c CA -0.481 55.747 56.329 -0.168 0.000 1.698 349 c CB -0.745 41.712 42.510 -0.087 0.000 1.821 349 c HN -0.085 nan 8.230 nan 0.000 0.600 350 V N 2.528 122.367 119.914 -0.124 0.000 2.348 350 V HA 0.110 4.231 4.120 0.003 0.000 0.270 350 V C 0.939 176.881 176.094 -0.254 0.000 1.037 350 V CA 0.248 62.443 62.300 -0.174 0.000 0.872 350 V CB 1.052 32.749 31.823 -0.209 0.000 1.002 350 V HN 0.390 nan 8.190 nan 0.000 0.464 351 Q N 1.696 121.348 119.800 -0.245 0.000 2.297 351 Q HA -0.060 4.282 4.340 0.003 0.000 0.204 351 Q C 1.233 177.032 176.000 -0.335 0.000 0.962 351 Q CA 0.543 56.227 55.803 -0.197 0.000 0.879 351 Q CB -0.131 28.579 28.738 -0.046 0.000 0.947 351 Q HN 0.832 nan 8.270 nan 0.000 0.462 352 C N 2.090 120.999 119.300 -0.652 0.000 2.632 352 C HA 0.083 4.545 4.460 0.003 0.000 0.415 352 C C 1.527 176.269 174.990 -0.414 0.000 1.332 352 C CA -0.737 57.940 59.018 -0.567 0.000 1.874 352 C CB 0.149 27.403 27.740 -0.811 0.000 2.596 352 C HN 0.351 nan 8.230 nan 0.000 0.590 353 D N 2.670 122.832 120.400 -0.398 0.000 2.123 353 D HA -0.063 4.579 4.640 0.003 0.000 0.200 353 D C 2.234 178.296 176.300 -0.397 0.000 0.976 353 D CA 1.423 55.133 54.000 -0.484 0.000 0.831 353 D CB -0.055 40.206 40.800 -0.898 0.000 0.974 353 D HN 0.714 nan 8.370 nan 0.000 0.469 354 R N -0.116 120.187 120.500 -0.329 0.000 2.153 354 R HA -0.002 4.339 4.340 0.003 0.000 0.218 354 R C 2.439 178.835 176.300 0.160 0.000 1.072 354 R CA 0.624 56.734 56.100 0.018 0.000 0.990 354 R CB -0.070 30.257 30.300 0.046 0.000 0.889 354 R HN 0.216 nan 8.270 nan 0.000 0.452 355 C N -0.205 119.102 119.300 0.012 0.000 2.457 355 C HA 0.015 4.477 4.460 0.003 0.000 0.278 355 C C 2.538 177.571 174.990 0.071 0.000 1.309 355 C CA 0.214 59.273 59.018 0.068 0.000 1.735 355 C CB -0.796 26.917 27.740 -0.045 0.000 1.992 355 C HN 0.472 nan 8.230 nan 0.000 0.493 356 R N 1.052 121.531 120.500 -0.034 0.000 2.073 356 R HA -0.150 4.192 4.340 0.003 0.000 0.234 356 R C 2.129 178.470 176.300 0.067 0.000 1.134 356 R CA 1.576 57.671 56.100 -0.009 0.000 0.952 356 R CB -0.634 29.637 30.300 -0.048 0.000 0.850 356 R HN 0.411 nan 8.270 nan 0.000 0.433 357 L N 0.136 121.423 121.223 0.106 0.000 1.978 357 L HA -0.197 4.145 4.340 0.003 0.000 0.218 357 L C 1.719 178.487 176.870 -0.171 0.000 1.075 357 L CA 2.076 56.921 54.840 0.008 0.000 0.767 357 L CB -0.789 41.295 42.059 0.043 0.000 0.890 357 L HN 0.330 nan 8.230 nan 0.000 0.434 358 W N -0.572 120.759 121.300 0.052 0.000 2.467 358 W HA 0.119 4.781 4.660 0.002 0.000 0.275 358 W C 2.433 179.020 176.519 0.112 0.000 1.239 358 W CA 0.900 58.260 57.345 0.025 0.000 1.266 358 W CB -0.861 28.615 29.460 0.025 0.000 1.112 358 W HN 0.305 nan 8.180 nan 0.000 0.576 359 G N 0.152 109.152 108.800 0.333 0.000 2.443 359 G HA2 -0.247 3.714 3.960 0.003 0.000 0.219 359 G HA3 -0.247 3.714 3.960 0.003 0.000 0.219 359 G C 1.466 176.467 174.900 0.168 0.000 1.131 359 G CA 1.003 46.334 45.100 0.385 0.000 0.775 359 G HN 0.247 nan 8.290 nan 0.000 0.547 360 K N -0.328 120.118 120.400 0.076 0.000 2.243 360 K HA 0.255 4.576 4.320 0.003 0.000 0.201 360 K C 2.237 178.811 176.600 -0.042 0.000 1.051 360 K CA 0.166 56.480 56.287 0.045 0.000 0.970 360 K CB -0.090 32.467 32.500 0.095 0.000 0.755 360 K HN 0.316 nan 8.250 nan 0.000 0.465 361 I N 0.815 121.248 120.570 -0.229 0.000 2.206 361 I HA -0.236 3.936 4.170 0.003 0.000 0.239 361 I C 2.289 178.248 176.117 -0.263 0.000 1.078 361 I CA 0.981 61.956 61.300 -0.542 0.000 1.367 361 I CB -0.278 37.207 38.000 -0.858 0.000 1.078 361 I HN 0.219 nan 8.210 nan 0.000 0.413 362 Q N 0.429 120.191 119.800 -0.063 0.000 2.112 362 Q HA -0.234 4.107 4.340 0.003 0.000 0.206 362 Q C 2.261 178.152 176.000 -0.181 0.000 0.987 362 Q CA 2.515 58.284 55.803 -0.056 0.000 0.858 362 Q CB -0.492 28.418 28.738 0.287 0.000 0.905 362 Q HN 0.665 nan 8.270 nan 0.000 0.420 363 T N -1.970 112.464 114.554 -0.200 0.000 2.777 363 T HA -0.096 4.255 4.350 0.003 0.000 0.266 363 T C 2.033 176.818 174.700 0.143 0.000 1.040 363 T CA 1.622 63.694 62.100 -0.046 0.000 1.141 363 T CB -0.652 68.154 68.868 -0.103 0.000 0.868 363 T HN 0.089 nan 8.240 nan 0.000 0.444 364 T N 1.384 115.959 114.554 0.035 0.000 2.833 364 T HA 0.079 4.431 4.350 0.003 0.000 0.269 364 T C 2.184 176.855 174.700 -0.048 0.000 1.054 364 T CA 1.197 63.323 62.100 0.042 0.000 1.135 364 T CB -1.037 67.843 68.868 0.020 0.000 0.869 364 T HN 0.642 nan 8.240 nan 0.000 0.466 365 G N 0.288 108.998 108.800 -0.151 0.000 2.511 365 G HA2 -0.227 3.735 3.960 0.003 0.000 0.216 365 G HA3 -0.227 3.735 3.960 0.003 0.000 0.216 365 G C 1.186 175.927 174.900 -0.266 0.000 1.218 365 G CA 0.783 45.723 45.100 -0.268 0.000 0.788 365 G HN 0.521 nan 8.290 nan 0.000 0.560 366 Y N 1.357 121.607 120.300 -0.084 0.000 2.165 366 Y HA -0.059 4.492 4.550 0.003 0.000 0.286 366 Y C 3.270 178.911 175.900 -0.433 0.000 1.155 366 Y CA 0.934 58.911 58.100 -0.204 0.000 1.164 366 Y CB -0.408 38.011 38.460 -0.068 0.000 0.978 366 Y HN 0.275 nan 8.280 nan 0.000 0.513 367 A N -0.455 122.275 122.820 -0.150 0.000 1.917 367 A HA -0.248 4.073 4.320 0.003 0.000 0.219 367 A C 2.276 179.743 177.584 -0.195 0.000 1.182 367 A CA 2.469 54.390 52.037 -0.193 0.000 0.633 367 A CB -1.253 17.821 19.000 0.124 0.000 0.819 367 A HN 0.432 nan 8.150 nan 0.000 0.448 368 T N -0.379 114.088 114.554 -0.144 0.000 2.812 368 T HA 0.101 4.453 4.350 0.003 0.000 0.264 368 T C 2.236 176.810 174.700 -0.210 0.000 1.042 368 T CA 1.335 63.349 62.100 -0.144 0.000 1.140 368 T CB -0.390 68.409 68.868 -0.115 0.000 0.870 368 T HN 0.605 nan 8.240 nan 0.000 0.445 369 A N 1.156 123.831 122.820 -0.242 0.000 1.908 369 A HA -0.050 4.272 4.320 0.003 0.000 0.218 369 A C 2.269 179.630 177.584 -0.371 0.000 1.181 369 A CA 1.325 53.200 52.037 -0.270 0.000 0.627 369 A CB -0.852 18.011 19.000 -0.228 0.000 0.818 369 A HN 0.480 nan 8.150 nan 0.000 0.445 370 L N -0.755 120.172 121.223 -0.494 0.000 2.005 370 L HA -0.206 4.136 4.340 0.003 0.000 0.207 370 L C 2.668 179.136 176.870 -0.670 0.000 1.072 370 L CA 1.981 56.335 54.840 -0.811 0.000 0.744 370 L CB -0.448 41.032 42.059 -0.966 0.000 0.895 370 L HN 0.508 nan 8.230 nan 0.000 0.433 371 K N 0.822 121.003 120.400 -0.366 0.000 2.059 371 K HA -0.247 4.074 4.320 0.003 0.000 0.212 371 K C 2.055 178.561 176.600 -0.158 0.000 1.050 371 K CA 1.832 58.016 56.287 -0.172 0.000 0.927 371 K CB -0.211 32.229 32.500 -0.099 0.000 0.714 371 K HN 0.238 nan 8.250 nan 0.000 0.447 372 I N 1.099 121.551 120.570 -0.196 0.000 2.127 372 I HA -0.330 3.841 4.170 0.003 0.000 0.241 372 I C 2.394 178.412 176.117 -0.164 0.000 1.075 372 I CA 1.349 62.547 61.300 -0.170 0.000 1.334 372 I CB -0.335 37.556 38.000 -0.182 0.000 1.040 372 I HN 0.250 nan 8.210 nan 0.000 0.405 373 L N -0.317 120.764 121.223 -0.237 0.000 2.056 373 L HA -0.174 4.167 4.340 0.003 0.000 0.207 373 L C 2.540 179.410 176.870 0.001 0.000 1.078 373 L CA 1.461 56.195 54.840 -0.177 0.000 0.749 373 L CB -0.567 41.325 42.059 -0.278 0.000 0.901 373 L HN 0.174 nan 8.230 nan 0.000 0.433 374 F N 0.219 120.109 119.950 -0.101 0.000 2.293 374 F HA -0.162 4.367 4.527 0.003 0.000 0.300 374 F C 2.403 178.171 175.800 -0.052 0.000 1.086 374 F CA 0.507 58.467 58.000 -0.067 0.000 1.375 374 F CB 0.056 39.014 39.000 -0.070 0.000 1.045 374 F HN 0.217 nan 8.300 nan 0.000 0.516 375 E N -0.110 120.157 120.200 0.113 0.000 2.201 375 E HA -0.055 4.296 4.350 0.003 0.000 0.193 375 E C 1.841 178.429 176.600 -0.019 0.000 0.957 375 E CA 0.400 56.822 56.400 0.037 0.000 0.858 375 E CB -0.037 29.669 29.700 0.010 0.000 0.816 375 E HN 0.266 nan 8.360 nan 0.000 0.475 376 I N 2.538 123.075 120.570 -0.056 0.000 2.756 376 I HA -0.172 4.000 4.170 0.003 0.000 0.262 376 I C 1.901 177.989 176.117 -0.048 0.000 1.225 376 I CA 0.625 61.863 61.300 -0.104 0.000 1.472 376 I CB -0.861 37.053 38.000 -0.144 0.000 1.094 376 I HN 0.074 nan 8.210 nan 0.000 0.454 377 N N 1.779 120.480 118.700 0.001 0.000 2.003 377 N HA -0.195 4.546 4.740 0.003 0.000 0.195 377 N C 0.690 176.211 175.510 0.019 0.000 1.083 377 N CA 2.047 55.114 53.050 0.029 0.000 0.875 377 N CB -0.236 38.292 38.487 0.068 0.000 1.067 377 N HN 0.339 nan 8.380 nan 0.000 0.428 378 D N -0.036 120.376 120.400 0.020 0.000 3.057 378 D HA 0.328 4.969 4.640 0.003 0.000 0.246 378 D C -0.925 175.379 176.300 0.006 0.000 1.238 378 D CA -0.269 53.740 54.000 0.015 0.000 0.949 378 D CB -0.155 40.655 40.800 0.016 0.000 1.086 378 D HN 0.384 nan 8.370 nan 0.000 0.487 379 A N 1.173 123.989 122.820 -0.006 0.000 2.413 379 A HA 0.556 4.878 4.320 0.003 0.000 0.307 379 A C -0.377 177.204 177.584 -0.006 0.000 1.087 379 A CA -0.859 51.168 52.037 -0.017 0.000 0.750 379 A CB 1.687 20.654 19.000 -0.055 0.000 1.296 379 A HN 0.312 nan 8.150 nan 0.000 0.423 380 D N 0.029 120.438 120.400 0.016 0.000 2.507 380 D HA 0.319 4.960 4.640 0.003 0.000 0.280 380 D C 0.561 176.891 176.300 0.050 0.000 1.219 380 D CA -0.294 53.734 54.000 0.046 0.000 1.085 380 D CB 0.319 41.166 40.800 0.078 0.000 1.134 380 D HN 0.306 nan 8.370 nan 0.000 0.583 381 E N -0.862 119.400 120.200 0.104 0.000 2.072 381 E HA -0.073 4.278 4.350 0.003 0.000 0.190 381 E C 1.718 178.419 176.600 0.167 0.000 0.982 381 E CA 0.464 56.953 56.400 0.149 0.000 0.803 381 E CB -0.543 29.255 29.700 0.163 0.000 0.755 381 E HN 0.515 nan 8.360 nan 0.000 0.453 382 F N 2.370 122.343 119.950 0.039 0.000 2.161 382 F HA -0.195 4.333 4.527 0.002 0.000 0.300 382 F C 2.110 177.925 175.800 0.025 0.000 1.089 382 F CA 1.639 59.658 58.000 0.032 0.000 1.282 382 F CB -0.421 38.584 39.000 0.009 0.000 1.010 382 F HN -0.082 nan 8.300 nan 0.000 0.485 383 T N 0.333 114.811 114.554 -0.127 0.000 2.770 383 T HA -0.153 4.198 4.350 0.003 0.000 0.263 383 T C 1.861 176.438 174.700 -0.206 0.000 1.039 383 T CA 1.494 63.462 62.100 -0.220 0.000 1.142 383 T CB -0.262 68.553 68.868 -0.088 0.000 0.868 383 T HN 0.210 nan 8.240 nan 0.000 0.435 384 K N 0.712 120.982 120.400 -0.216 0.000 2.360 384 K HA -0.116 4.205 4.320 0.003 0.000 0.201 384 K C 2.421 178.825 176.600 -0.326 0.000 1.046 384 K CA 0.829 56.855 56.287 -0.436 0.000 0.940 384 K CB -0.056 31.959 32.500 -0.808 0.000 0.748 384 K HN 0.182 nan 8.250 nan 0.000 0.465 385 Q N -0.119 119.608 119.800 -0.122 0.000 1.984 385 Q HA -0.118 4.224 4.340 0.003 0.000 0.196 385 Q C 1.959 177.904 176.000 -0.093 0.000 0.975 385 Q CA 1.417 57.209 55.803 -0.017 0.000 0.827 385 Q CB -0.511 28.209 28.738 -0.029 0.000 0.894 385 Q HN 0.401 nan 8.270 nan 0.000 0.438 386 H N 0.409 119.289 119.070 -0.317 0.000 2.257 386 H HA -0.197 4.360 4.556 0.003 0.000 0.292 386 H C 1.994 177.212 175.328 -0.183 0.000 1.075 386 H CA 2.268 58.145 56.048 -0.286 0.000 1.212 386 H CB -0.426 29.114 29.762 -0.369 0.000 1.354 386 H HN 0.230 nan 8.280 nan 0.000 0.497 387 I N 0.172 120.682 120.570 -0.100 0.000 2.195 387 I HA -0.421 3.750 4.170 0.003 0.000 0.232 387 I C 2.885 178.913 176.117 -0.148 0.000 0.986 387 I CA 2.151 63.371 61.300 -0.133 0.000 1.283 387 I CB -0.716 37.212 38.000 -0.120 0.000 0.990 387 I HN 0.169 nan 8.210 nan 0.000 0.390 388 V N 0.984 120.823 119.914 -0.126 0.000 2.233 388 V HA -0.249 3.873 4.120 0.003 0.000 0.247 388 V C 2.587 178.656 176.094 -0.042 0.000 1.050 388 V CA 2.373 64.633 62.300 -0.067 0.000 1.010 388 V CB -1.636 30.188 31.823 0.001 0.000 0.637 388 V HN 0.682 nan 8.190 nan 0.000 0.444 389 G N -0.540 108.241 108.800 -0.032 0.000 2.469 389 G HA2 -0.314 3.647 3.960 0.003 0.000 0.219 389 G HA3 -0.314 3.647 3.960 0.003 0.000 0.219 389 G C 1.260 176.136 174.900 -0.040 0.000 1.150 389 G CA 0.817 45.906 45.100 -0.018 0.000 0.763 389 G HN 0.483 nan 8.290 nan 0.000 0.561 390 K N -0.068 120.237 120.400 -0.159 0.000 2.997 390 K HA 0.408 4.730 4.320 0.003 0.000 0.249 390 K C -1.241 175.435 176.600 0.126 0.000 1.284 390 K CA -0.491 55.689 56.287 -0.178 0.000 1.245 390 K CB -0.301 31.789 32.500 -0.684 0.000 1.670 390 K HN 0.150 nan 8.250 nan 0.000 0.385 391 L N 1.419 122.744 121.223 0.170 0.000 2.409 391 L HA 0.304 4.646 4.340 0.003 0.000 0.272 391 L C -0.348 176.546 176.870 0.040 0.000 0.980 391 L CA -0.240 54.648 54.840 0.081 0.000 0.826 391 L CB 1.815 43.867 42.059 -0.011 0.000 1.268 391 L HN 0.280 nan 8.230 nan 0.000 0.407 392 T N 0.416 114.936 114.554 -0.057 0.000 2.932 392 T HA 0.089 4.440 4.350 0.003 0.000 0.312 392 T C 1.114 175.766 174.700 -0.079 0.000 1.071 392 T CA -0.092 61.918 62.100 -0.149 0.000 1.128 392 T CB 0.648 69.394 68.868 -0.203 0.000 0.984 392 T HN 0.774 nan 8.240 nan 0.000 0.549 393 K N 0.964 121.299 120.400 -0.108 0.000 2.103 393 K HA -0.232 4.089 4.320 0.003 0.000 0.207 393 K C 1.808 178.358 176.600 -0.084 0.000 1.048 393 K CA 1.324 57.536 56.287 -0.126 0.000 0.930 393 K CB -0.413 31.963 32.500 -0.206 0.000 0.716 393 K HN 0.769 nan 8.250 nan 0.000 0.444 394 Y N 2.115 122.305 120.300 -0.182 0.000 2.114 394 Y HA -0.264 4.287 4.550 0.002 0.000 0.282 394 Y C 1.698 177.606 175.900 0.014 0.000 1.165 394 Y CA 2.291 60.315 58.100 -0.127 0.000 1.148 394 Y CB -0.126 38.217 38.460 -0.195 0.000 0.972 394 Y HN 0.218 nan 8.280 nan 0.000 0.504 395 E N -0.593 119.622 120.200 0.025 0.000 2.106 395 E HA -0.195 4.157 4.350 0.003 0.000 0.192 395 E C 2.006 178.572 176.600 -0.057 0.000 0.984 395 E CA 1.120 57.493 56.400 -0.046 0.000 0.806 395 E CB -0.350 29.352 29.700 0.003 0.000 0.750 395 E HN 0.382 nan 8.360 nan 0.000 0.458 396 L N 1.250 122.463 121.223 -0.018 0.000 2.201 396 L HA -0.078 4.264 4.340 0.003 0.000 0.212 396 L C 1.858 178.847 176.870 0.199 0.000 1.105 396 L CA 1.281 56.158 54.840 0.060 0.000 0.775 396 L CB -0.180 41.906 42.059 0.045 0.000 0.913 396 L HN 0.107 nan 8.230 nan 0.000 0.440 397 I N -0.967 119.679 120.570 0.127 0.000 2.193 397 I HA -0.209 3.963 4.170 0.003 0.000 0.240 397 I C 2.598 178.726 176.117 0.019 0.000 1.084 397 I CA 0.945 62.373 61.300 0.215 0.000 1.365 397 I CB -0.858 37.220 38.000 0.129 0.000 1.064 397 I HN 0.258 nan 8.210 nan 0.000 0.410 398 A N 1.371 124.109 122.820 -0.137 0.000 1.869 398 A HA -0.291 4.031 4.320 0.003 0.000 0.218 398 A C 2.295 179.762 177.584 -0.195 0.000 1.203 398 A CA 2.159 54.019 52.037 -0.296 0.000 0.638 398 A CB -1.158 17.661 19.000 -0.301 0.000 0.831 398 A HN 0.380 nan 8.150 nan 0.000 0.450 399 L N -1.019 120.123 121.223 -0.135 0.000 1.933 399 L HA -0.190 4.152 4.340 0.003 0.000 0.220 399 L C 2.379 179.197 176.870 -0.086 0.000 1.078 399 L CA 2.477 57.235 54.840 -0.136 0.000 0.773 399 L CB -0.722 41.267 42.059 -0.117 0.000 0.890 399 L HN 0.399 nan 8.230 nan 0.000 0.434 400 L N -0.584 120.618 121.223 -0.035 0.000 2.043 400 L HA -0.272 4.069 4.340 0.003 0.000 0.212 400 L C 2.571 179.438 176.870 -0.005 0.000 1.075 400 L CA 1.797 56.612 54.840 -0.041 0.000 0.752 400 L CB -0.815 41.113 42.059 -0.218 0.000 0.891 400 L HN 0.450 nan 8.230 nan 0.000 0.432 401 Q N -1.002 118.792 119.800 -0.009 0.000 2.135 401 Q HA -0.189 4.152 4.340 0.003 0.000 0.204 401 Q C 2.171 178.211 176.000 0.066 0.000 0.981 401 Q CA 2.182 58.005 55.803 0.033 0.000 0.856 401 Q CB -0.597 28.125 28.738 -0.027 0.000 0.902 401 Q HN 0.564 nan 8.270 nan 0.000 0.425 402 T N 0.759 115.304 114.554 -0.015 0.000 2.777 402 T HA -0.107 4.245 4.350 0.003 0.000 0.266 402 T C 1.367 176.081 174.700 0.025 0.000 1.040 402 T CA 0.812 62.882 62.100 -0.049 0.000 1.141 402 T CB -0.328 68.366 68.868 -0.290 0.000 0.868 402 T HN 0.207 nan 8.240 nan 0.000 0.444 403 F N 2.019 121.879 119.950 -0.150 0.000 2.293 403 F HA 0.123 4.651 4.527 0.003 0.000 0.300 403 F C 2.188 177.951 175.800 -0.062 0.000 1.086 403 F CA 0.589 58.496 58.000 -0.155 0.000 1.375 403 F CB -0.764 38.110 39.000 -0.210 0.000 1.045 403 F HN 0.145 nan 8.300 nan 0.000 0.516 404 G N 0.432 109.211 108.800 -0.035 0.000 2.404 404 G HA2 -0.186 3.775 3.960 0.003 0.000 0.215 404 G HA3 -0.186 3.775 3.960 0.003 0.000 0.215 404 G C 1.863 176.746 174.900 -0.030 0.000 1.174 404 G CA 0.296 45.350 45.100 -0.076 0.000 0.780 404 G HN 0.143 nan 8.290 nan 0.000 0.537 405 R N 0.306 120.839 120.500 0.055 0.000 2.073 405 R HA 0.086 4.427 4.340 0.003 0.000 0.234 405 R C 2.659 179.093 176.300 0.223 0.000 1.134 405 R CA 0.577 56.801 56.100 0.208 0.000 0.952 405 R CB -1.313 29.081 30.300 0.156 0.000 0.850 405 R HN 0.376 nan 8.270 nan 0.000 0.433 406 L N 0.744 122.051 121.223 0.141 0.000 2.081 406 L HA -0.208 4.134 4.340 0.003 0.000 0.212 406 L C 2.685 179.604 176.870 0.082 0.000 1.080 406 L CA 1.621 56.555 54.840 0.158 0.000 0.754 406 L CB -0.491 41.687 42.059 0.198 0.000 0.893 406 L HN 0.246 nan 8.230 nan 0.000 0.433 407 S N -0.533 115.114 115.700 -0.088 0.000 2.382 407 S HA -0.260 4.211 4.470 0.003 0.000 0.228 407 S C 1.925 176.454 174.600 -0.118 0.000 1.027 407 S CA 1.783 59.921 58.200 -0.103 0.000 0.991 407 S CB -0.079 62.946 63.200 -0.292 0.000 0.823 407 S HN 0.506 nan 8.310 nan 0.000 0.469 408 E N -0.201 119.934 120.200 -0.108 0.000 2.170 408 E HA -0.004 4.348 4.350 0.003 0.000 0.191 408 E C 1.960 178.414 176.600 -0.243 0.000 0.981 408 E CA 0.875 57.177 56.400 -0.162 0.000 0.830 408 E CB -0.096 29.523 29.700 -0.134 0.000 0.775 408 E HN 0.538 nan 8.360 nan 0.000 0.470 409 S N 0.640 116.207 115.700 -0.220 0.000 2.368 409 S HA -0.133 4.339 4.470 0.003 0.000 0.224 409 S C 1.838 176.377 174.600 -0.101 0.000 1.029 409 S CA 0.737 58.831 58.200 -0.176 0.000 0.988 409 S CB -0.172 63.017 63.200 -0.018 0.000 0.838 409 S HN 0.222 nan 8.310 nan 0.000 0.462 410 I N 1.974 122.448 120.570 -0.159 0.000 2.208 410 I HA -0.186 3.985 4.170 0.003 0.000 0.245 410 I C 2.501 178.520 176.117 -0.163 0.000 1.097 410 I CA 1.444 62.574 61.300 -0.283 0.000 1.363 410 I CB -0.283 37.366 38.000 -0.585 0.000 1.051 410 I HN 0.351 nan 8.210 nan 0.000 0.413 411 E N -0.485 119.613 120.200 -0.170 0.000 2.112 411 E HA -0.148 4.204 4.350 0.003 0.000 0.190 411 E C 2.124 178.621 176.600 -0.172 0.000 0.979 411 E CA 1.171 57.483 56.400 -0.147 0.000 0.814 411 E CB 0.037 29.648 29.700 -0.149 0.000 0.762 411 E HN 0.412 nan 8.360 nan 0.000 0.460 412 S N 0.173 115.747 115.700 -0.211 0.000 2.447 412 S HA -0.086 4.386 4.470 0.003 0.000 0.233 412 S C 1.913 176.326 174.600 -0.311 0.000 1.006 412 S CA 0.651 58.653 58.200 -0.330 0.000 0.957 412 S CB 0.062 63.072 63.200 -0.317 0.000 0.773 412 S HN 0.131 nan 8.310 nan 0.000 0.507 413 V N 3.260 123.108 119.914 -0.110 0.000 2.223 413 V HA -0.222 3.900 4.120 0.003 0.000 0.244 413 V C 2.163 178.224 176.094 -0.054 0.000 1.045 413 V CA 1.721 64.012 62.300 -0.015 0.000 1.000 413 V CB -0.748 31.201 31.823 0.210 0.000 0.635 413 V HN 0.479 nan 8.190 nan 0.000 0.445 414 N N 0.110 118.794 118.700 -0.027 0.000 2.036 414 N HA -0.232 4.509 4.740 0.003 0.000 0.195 414 N C 1.829 177.294 175.510 -0.075 0.000 1.037 414 N CA 1.836 54.869 53.050 -0.028 0.000 0.855 414 N CB -0.649 37.822 38.487 -0.026 0.000 1.033 414 N HN 0.343 nan 8.380 nan 0.000 0.423 415 M N -0.043 119.458 119.600 -0.164 0.000 2.521 415 M HA -0.088 4.393 4.480 0.003 0.000 0.260 415 M C 0.977 177.127 176.300 -0.249 0.000 1.068 415 M CA 1.250 56.411 55.300 -0.232 0.000 1.060 415 M CB -0.553 31.842 32.600 -0.342 0.000 1.398 415 M HN 0.146 nan 8.290 nan 0.000 0.473 416 F N -0.174 119.614 119.950 -0.271 0.000 2.559 416 F HA 0.009 4.537 4.527 0.003 0.000 0.286 416 F C 2.069 177.793 175.800 -0.128 0.000 1.108 416 F CA 0.050 57.847 58.000 -0.338 0.000 1.436 416 F CB 0.192 38.636 39.000 -0.926 0.000 1.130 416 F HN 0.158 nan 8.300 nan 0.000 0.584 417 E N 0.563 120.834 120.200 0.118 0.000 2.118 417 E HA -0.227 4.125 4.350 0.003 0.000 0.195 417 E C 1.741 178.432 176.600 0.152 0.000 0.992 417 E CA 1.154 57.658 56.400 0.172 0.000 0.804 417 E CB -0.020 29.741 29.700 0.102 0.000 0.741 417 E HN 0.226 nan 8.360 nan 0.000 0.458 418 K N 0.718 121.164 120.400 0.075 0.000 1.984 418 K HA -0.077 4.245 4.320 0.003 0.000 0.209 418 K C 1.985 178.622 176.600 0.062 0.000 1.046 418 K CA 1.055 57.364 56.287 0.036 0.000 0.934 418 K CB -0.337 32.161 32.500 -0.004 0.000 0.717 418 K HN 0.032 nan 8.250 nan 0.000 0.438 419 M N -0.488 119.170 119.600 0.097 0.000 2.108 419 M HA -0.270 4.212 4.480 0.003 0.000 0.257 419 M C 1.923 178.322 176.300 0.165 0.000 1.071 419 M CA 1.721 57.098 55.300 0.129 0.000 1.093 419 M CB -0.206 32.527 32.600 0.222 0.000 1.345 419 M HN 0.255 nan 8.290 nan 0.000 0.403 420 Y N 0.127 120.456 120.300 0.049 0.000 2.293 420 Y HA 0.029 4.581 4.550 0.003 0.000 0.291 420 Y C 1.960 177.862 175.900 0.004 0.000 1.137 420 Y CA 1.421 59.534 58.100 0.021 0.000 1.202 420 Y CB -1.006 37.470 38.460 0.026 0.000 0.990 420 Y HN 0.213 nan 8.280 nan 0.000 0.537 421 G N 0.430 109.181 108.800 -0.081 0.000 2.434 421 G HA2 -0.245 3.717 3.960 0.003 0.000 0.214 421 G HA3 -0.245 3.717 3.960 0.003 0.000 0.214 421 G C 1.192 176.002 174.900 -0.149 0.000 1.202 421 G CA 0.437 45.420 45.100 -0.195 0.000 0.788 421 G HN 0.358 nan 8.290 nan 0.000 0.539 422 K N 0.657 121.017 120.400 -0.066 0.000 3.277 422 K HA 0.147 4.469 4.320 0.003 0.000 0.291 422 K C 1.798 178.372 176.600 -0.043 0.000 0.994 422 K CA -0.244 56.014 56.287 -0.049 0.000 1.147 422 K CB 0.248 32.735 32.500 -0.022 0.000 1.185 422 K HN 0.031 nan 8.250 nan 0.000 0.422 423 R N 0.467 120.918 120.500 -0.082 0.000 2.075 423 R HA 0.215 4.556 4.340 0.003 0.000 0.220 423 R C 0.503 176.768 176.300 -0.059 0.000 1.118 423 R CA 1.000 57.067 56.100 -0.055 0.000 0.986 423 R CB 0.265 30.516 30.300 -0.081 0.000 0.884 423 R HN 0.154 nan 8.270 nan 0.000 0.439 424 L N 0.000 121.169 121.223 -0.089 0.000 2.949 424 L HA 0.000 4.342 4.340 0.003 0.000 0.249 424 L CA 0.000 54.799 54.840 -0.068 0.000 0.813 424 L CB 0.000 42.014 42.059 -0.075 0.000 0.961 424 L HN 0.000 nan 8.230 nan 0.000 0.502