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 2rj6_1_A DATA FIRST_RESID 62 DATA SEQUENCE FMVSLPRMVY PQPKVLTPCR KDVLVVTPWL APIVWEGTFN IDILNEQFRL DATA SEQUENCE QNTTIGLTVF AIKKYVAFLK LFLETAEKHF MVGHRVHYYV FTDQPAAVPR DATA SEQUENCE VTLGTGRQLS VLEVRAYKRW QDVSMRRMEM ISDFCERRFL SEVDYLVCVD DATA SEQUENCE VDMEFRDHVG VEILTPLFGT LHPGFYGSSR EAFTYERRPQ SQAYIPKDEG DATA SEQUENCE DFYYMGAFFG GSVQEVQRLT RACHQAMMVD QANGIEAVWH DESHLNKYLL DATA SEQUENCE RHKPTKVLSP EYLWDQQLLG WPAVLRKLRF TAVP 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 62 F HA 0.000 nan 4.527 nan 0.000 0.279 62 F C 0.000 175.797 175.800 -0.005 0.000 0.967 62 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 62 F CB 0.000 39.001 39.000 0.002 0.000 1.145 63 M N 7.035 126.146 119.600 -0.816 0.000 2.125 63 M HA 0.441 4.899 4.480 -0.036 0.000 0.321 63 M C -0.816 175.030 176.300 -0.758 0.000 0.983 63 M CA -0.878 54.088 55.300 -0.557 0.000 0.934 63 M CB 1.235 33.623 32.600 -0.355 0.000 1.542 63 M HN 0.551 nan 8.290 nan 0.000 0.424 64 V N 2.507 122.179 119.914 -0.402 0.000 3.185 64 V HA 0.424 4.523 4.120 -0.036 0.000 0.305 64 V C 0.645 176.648 176.094 -0.152 0.000 1.090 64 V CA -0.559 61.612 62.300 -0.215 0.000 1.107 64 V CB 0.365 32.183 31.823 -0.009 0.000 1.061 64 V HN 0.847 nan 8.190 nan 0.000 0.480 65 S N 2.492 118.149 115.700 -0.072 0.000 2.560 65 S HA 0.353 4.801 4.470 -0.036 0.000 0.284 65 S C 0.023 174.608 174.600 -0.025 0.000 1.327 65 S CA -0.370 57.804 58.200 -0.042 0.000 1.055 65 S CB 0.041 63.238 63.200 -0.004 0.000 0.868 65 S HN 0.606 nan 8.310 nan 0.000 0.506 66 L N 4.429 125.641 121.223 -0.018 0.000 2.461 66 L HA 0.244 4.563 4.340 -0.036 0.000 0.272 66 L C -1.403 175.480 176.870 0.021 0.000 1.197 66 L CA -1.472 53.371 54.840 0.006 0.000 0.836 66 L CB -0.189 41.882 42.059 0.020 0.000 1.105 66 L HN 0.468 nan 8.230 nan 0.000 0.477 67 P HA 0.070 nan 4.420 nan 0.000 0.274 67 P C -0.805 176.522 177.300 0.044 0.000 1.256 67 P CA -0.742 62.377 63.100 0.032 0.000 0.795 67 P CB 0.466 32.185 31.700 0.032 0.000 1.038 68 R N 1.364 121.883 120.500 0.032 0.000 2.583 68 R HA 0.185 4.503 4.340 -0.036 0.000 0.274 68 R C -0.528 175.799 176.300 0.045 0.000 0.998 68 R CA 0.594 56.710 56.100 0.027 0.000 1.081 68 R CB -0.165 30.139 30.300 0.007 0.000 0.940 68 R HN 0.444 nan 8.270 nan 0.000 0.413 69 M N 4.060 123.693 119.600 0.056 0.000 2.446 69 M HA 0.298 4.757 4.480 -0.036 0.000 0.294 69 M C -1.323 174.949 176.300 -0.047 0.000 1.158 69 M CA -1.114 54.248 55.300 0.104 0.000 0.899 69 M CB 2.713 35.499 32.600 0.311 0.000 1.687 69 M HN 0.285 nan 8.290 nan 0.000 0.455 70 V N 3.569 123.468 119.914 -0.026 0.000 2.347 70 V HA 0.607 4.705 4.120 -0.036 0.000 0.280 70 V C -1.218 174.852 176.094 -0.039 0.000 1.021 70 V CA -0.465 61.751 62.300 -0.139 0.000 0.847 70 V CB 0.482 32.265 31.823 -0.066 0.000 0.990 70 V HN 0.808 nan 8.190 nan 0.000 0.444 71 Y N 3.578 123.879 120.300 0.001 0.000 2.638 71 Y HA 0.838 5.366 4.550 -0.035 0.000 0.335 71 Y C -3.002 172.896 175.900 -0.003 0.000 1.155 71 Y CA -3.372 54.727 58.100 -0.001 0.000 1.046 71 Y CB 0.172 38.634 38.460 0.003 0.000 1.303 71 Y HN 0.422 nan 8.280 nan 0.000 0.460 72 P HA 0.116 nan 4.420 nan 0.000 0.268 72 P C -0.918 176.495 177.300 0.188 0.000 1.204 72 P CA -0.342 62.834 63.100 0.127 0.000 0.768 72 P CB 0.708 32.461 31.700 0.088 0.000 0.842 73 Q N 4.127 123.977 119.800 0.083 0.000 2.311 73 Q HA 0.117 4.436 4.340 -0.036 0.000 0.272 73 Q C -1.903 174.152 176.000 0.092 0.000 1.012 73 Q CA -1.552 54.304 55.803 0.088 0.000 0.891 73 Q CB 0.236 28.989 28.738 0.026 0.000 1.201 73 Q HN 0.325 nan 8.270 nan 0.000 0.391 74 P HA 0.126 nan 4.420 nan 0.000 0.271 74 P C -1.278 176.048 177.300 0.043 0.000 1.216 74 P CA 0.009 63.149 63.100 0.066 0.000 0.771 74 P CB 0.664 32.404 31.700 0.067 0.000 0.864 75 K N 2.577 122.994 120.400 0.028 0.000 2.339 75 K HA 0.194 4.493 4.320 -0.036 0.000 0.264 75 K C 1.164 177.772 176.600 0.014 0.000 0.986 75 K CA -0.874 55.424 56.287 0.018 0.000 0.866 75 K CB 1.807 34.314 32.500 0.011 0.000 1.103 75 K HN 0.065 nan 8.250 nan 0.000 0.441 76 V N 2.604 122.527 119.914 0.015 0.000 2.469 76 V HA -0.194 3.905 4.120 -0.036 0.000 0.251 76 V C 1.629 177.727 176.094 0.008 0.000 1.064 76 V CA 1.604 63.912 62.300 0.013 0.000 1.066 76 V CB -0.333 31.498 31.823 0.014 0.000 0.667 76 V HN 0.568 nan 8.190 nan 0.000 0.461 77 L N 0.357 121.584 121.223 0.006 0.000 2.685 77 L HA 0.202 4.521 4.340 -0.036 0.000 0.233 77 L C 0.676 177.546 176.870 -0.001 0.000 1.173 77 L CA 0.281 55.122 54.840 0.002 0.000 0.961 77 L CB -0.104 41.956 42.059 0.002 0.000 1.217 77 L HN 0.440 nan 8.230 nan 0.000 0.478 78 T N -2.265 112.288 114.554 -0.001 0.000 2.965 78 T HA 0.498 4.827 4.350 -0.036 0.000 0.306 78 T C -2.675 172.020 174.700 -0.007 0.000 0.991 78 T CA -1.690 60.406 62.100 -0.006 0.000 1.001 78 T CB 1.918 70.781 68.868 -0.008 0.000 0.984 78 T HN -0.222 nan 8.240 nan 0.000 0.446 79 P HA 0.266 nan 4.420 nan 0.000 0.268 79 P C 0.745 178.031 177.300 -0.024 0.000 1.208 79 P CA -0.635 62.455 63.100 -0.016 0.000 0.777 79 P CB 0.407 32.091 31.700 -0.025 0.000 0.875 80 C N 1.153 120.440 119.300 -0.022 0.000 2.457 80 C HA 0.034 4.472 4.460 -0.036 0.000 0.278 80 C C 0.975 175.932 174.990 -0.055 0.000 1.309 80 C CA 0.643 59.642 59.018 -0.032 0.000 1.735 80 C CB -0.869 26.860 27.740 -0.018 0.000 1.992 80 C HN 0.459 nan 8.230 nan 0.000 0.493 81 R N 0.145 120.604 120.500 -0.069 0.000 2.564 81 R HA 0.259 4.577 4.340 -0.036 0.000 0.284 81 R C -0.314 175.917 176.300 -0.115 0.000 1.031 81 R CA -0.200 55.828 56.100 -0.120 0.000 0.904 81 R CB 1.112 31.294 30.300 -0.196 0.000 1.199 81 R HN 0.352 nan 8.270 nan 0.000 0.443 82 K N 0.394 120.726 120.400 -0.113 0.000 2.373 82 K HA 0.025 4.324 4.320 -0.036 0.000 0.200 82 K C 0.417 176.952 176.600 -0.109 0.000 1.054 82 K CA 0.251 56.484 56.287 -0.090 0.000 1.065 82 K CB 0.689 33.151 32.500 -0.062 0.000 0.886 82 K HN 0.477 nan 8.250 nan 0.000 0.546 83 D N 0.754 121.058 120.400 -0.160 0.000 2.354 83 D HA -0.038 4.581 4.640 -0.036 0.000 0.209 83 D C 0.701 176.865 176.300 -0.226 0.000 1.015 83 D CA 0.178 54.079 54.000 -0.165 0.000 0.867 83 D CB 0.124 40.824 40.800 -0.167 0.000 0.933 83 D HN 0.021 nan 8.370 nan 0.000 0.520 84 V N -2.594 117.125 119.914 -0.325 0.000 3.114 84 V HA 0.504 4.602 4.120 -0.036 0.000 0.308 84 V C -0.713 175.254 176.094 -0.211 0.000 1.168 84 V CA -1.559 60.499 62.300 -0.405 0.000 1.015 84 V CB 2.040 33.168 31.823 -1.159 0.000 1.050 84 V HN -0.032 nan 8.190 nan 0.000 0.433 85 L N 3.284 124.496 121.223 -0.019 0.000 2.410 85 L HA 0.505 4.823 4.340 -0.036 0.000 0.273 85 L C 0.894 177.878 176.870 0.190 0.000 1.144 85 L CA 0.912 55.812 54.840 0.099 0.000 0.863 85 L CB 1.456 43.633 42.059 0.198 0.000 1.140 85 L HN 0.922 nan 8.230 nan 0.000 0.463 86 V N 3.533 123.524 119.914 0.128 0.000 3.528 86 V HA 0.416 4.515 4.120 -0.036 0.000 0.294 86 V C 0.076 176.244 176.094 0.123 0.000 1.404 86 V CA 0.150 62.571 62.300 0.201 0.000 1.065 86 V CB 0.418 32.323 31.823 0.137 0.000 0.904 86 V HN 0.475 nan 8.190 nan 0.000 0.435 87 V N 1.498 121.451 119.914 0.065 0.000 2.851 87 V HA 0.671 4.769 4.120 -0.036 0.000 0.307 87 V C 0.197 176.246 176.094 -0.076 0.000 1.129 87 V CA 0.500 62.791 62.300 -0.014 0.000 0.932 87 V CB 2.390 34.205 31.823 -0.014 0.000 1.024 87 V HN 0.677 nan 8.190 nan 0.000 0.426 88 T N 3.921 118.327 114.554 -0.248 0.000 2.788 88 T HA 0.447 4.775 4.350 -0.036 0.000 0.287 88 T C -1.926 172.514 174.700 -0.434 0.000 1.007 88 T CA -1.262 60.553 62.100 -0.475 0.000 1.005 88 T CB 1.214 69.299 68.868 -1.305 0.000 1.012 88 T HN 0.539 nan 8.240 nan 0.000 0.530 89 P HA 0.080 nan 4.420 nan 0.000 0.231 89 P C 0.339 177.693 177.300 0.091 0.000 1.158 89 P CA 0.516 63.586 63.100 -0.050 0.000 0.763 89 P CB -0.267 31.481 31.700 0.080 0.000 0.805 90 W N -1.671 119.689 121.300 0.101 0.000 3.223 90 W HA 0.513 5.149 4.660 -0.040 0.000 0.389 90 W C -0.236 176.333 176.519 0.085 0.000 1.118 90 W CA -0.571 56.823 57.345 0.081 0.000 1.902 90 W CB -0.881 28.625 29.460 0.078 0.000 1.094 90 W HN -0.332 nan 8.180 nan 0.000 0.666 91 L N 0.540 121.710 121.223 -0.088 0.000 3.730 91 L HA -0.233 4.085 4.340 -0.036 0.000 0.410 91 L C 0.478 177.330 176.870 -0.029 0.000 1.234 91 L CA 0.525 55.345 54.840 -0.034 0.000 0.911 91 L CB -2.153 39.937 42.059 0.051 0.000 1.942 91 L HN 0.390 nan 8.230 nan 0.000 0.860 92 A N -0.318 122.396 122.820 -0.177 0.000 2.290 92 A HA 0.774 5.072 4.320 -0.036 0.000 0.310 92 A C -2.168 175.373 177.584 -0.073 0.000 1.202 92 A CA -1.426 50.583 52.037 -0.047 0.000 0.837 92 A CB 0.609 19.644 19.000 0.057 0.000 1.139 92 A HN 0.014 nan 8.150 nan 0.000 0.509 93 P HA 0.173 nan 4.420 nan 0.000 0.268 93 P C -0.740 176.541 177.300 -0.032 0.000 1.205 93 P CA 0.413 63.509 63.100 -0.007 0.000 0.771 93 P CB 0.367 32.068 31.700 0.002 0.000 0.858 94 I N 2.652 123.224 120.570 0.004 0.000 2.321 94 I HA 0.181 4.330 4.170 -0.036 0.000 0.291 94 I C -0.115 175.981 176.117 -0.035 0.000 0.998 94 I CA -0.990 60.279 61.300 -0.052 0.000 1.227 94 I CB 1.387 39.411 38.000 0.040 0.000 1.368 94 I HN -0.033 nan 8.210 nan 0.000 0.466 95 V N 6.377 126.151 119.914 -0.233 0.000 2.389 95 V HA 0.191 4.289 4.120 -0.036 0.000 0.264 95 V C -0.659 175.384 176.094 -0.085 0.000 1.049 95 V CA -0.230 62.004 62.300 -0.110 0.000 0.932 95 V CB -0.232 31.404 31.823 -0.311 0.000 1.011 95 V HN 0.582 nan 8.190 nan 0.000 0.475 96 W N 1.895 123.316 121.300 0.200 0.000 2.864 96 W HA 0.585 5.215 4.660 -0.050 0.000 0.343 96 W C 0.143 176.767 176.519 0.175 0.000 1.109 96 W CA -1.012 56.433 57.345 0.167 0.000 1.192 96 W CB 1.075 30.566 29.460 0.052 0.000 1.426 96 W HN 0.417 nan 8.180 nan 0.000 0.529 97 E N 0.638 121.035 120.200 0.327 0.000 2.465 97 E HA 0.349 4.678 4.350 -0.036 0.000 0.260 97 E C 1.063 177.633 176.600 -0.050 0.000 0.980 97 E CA 2.080 58.497 56.400 0.028 0.000 0.927 97 E CB 0.369 30.076 29.700 0.013 0.000 0.934 97 E HN 0.680 nan 8.360 nan 0.000 0.459 98 G N 2.748 111.390 108.800 -0.263 0.000 2.213 98 G HA2 -0.329 3.610 3.960 -0.036 0.000 0.226 98 G HA3 -0.329 3.610 3.960 -0.036 0.000 0.226 98 G C 1.004 175.826 174.900 -0.130 0.000 0.992 98 G CA 0.777 45.768 45.100 -0.183 0.000 0.632 98 G HN 0.812 nan 8.290 nan 0.000 0.511 99 T N -1.181 113.342 114.554 -0.052 0.000 3.067 99 T HA 0.529 4.858 4.350 -0.036 0.000 0.257 99 T C 0.742 175.518 174.700 0.128 0.000 1.105 99 T CA 1.015 63.168 62.100 0.088 0.000 1.104 99 T CB -0.182 68.827 68.868 0.235 0.000 0.925 99 T HN 1.336 nan 8.240 nan 0.000 0.498 100 F N 0.129 120.083 119.950 0.006 0.000 2.563 100 F HA 0.662 5.166 4.527 -0.038 0.000 0.316 100 F C -0.717 175.051 175.800 -0.053 0.000 1.076 100 F CA -2.014 55.972 58.000 -0.024 0.000 0.921 100 F CB 1.101 40.089 39.000 -0.021 0.000 1.209 100 F HN -0.118 nan 8.300 nan 0.000 0.462 101 N N 3.010 121.757 118.700 0.078 0.000 2.462 101 N HA 0.244 4.962 4.740 -0.036 0.000 0.242 101 N C 0.643 176.212 175.510 0.098 0.000 1.010 101 N CA -0.505 52.531 53.050 -0.023 0.000 0.939 101 N CB 0.869 39.259 38.487 -0.161 0.000 1.127 101 N HN 0.835 nan 8.380 nan 0.000 0.509 102 I N 3.396 124.051 120.570 0.141 0.000 2.614 102 I HA -0.168 3.981 4.170 -0.036 0.000 0.258 102 I C 1.158 177.329 176.117 0.091 0.000 1.189 102 I CA 1.282 62.691 61.300 0.182 0.000 1.462 102 I CB -0.120 37.949 38.000 0.116 0.000 1.092 102 I HN 0.667 nan 8.210 nan 0.000 0.442 103 D N 0.315 120.736 120.400 0.035 0.000 2.117 103 D HA -0.129 4.490 4.640 -0.036 0.000 0.198 103 D C 2.326 178.638 176.300 0.020 0.000 0.982 103 D CA 1.527 55.545 54.000 0.030 0.000 0.828 103 D CB -0.116 40.698 40.800 0.022 0.000 0.967 103 D HN 0.380 nan 8.370 nan 0.000 0.464 104 I N 0.732 121.275 120.570 -0.045 0.000 2.179 104 I HA -0.226 3.923 4.170 -0.036 0.000 0.242 104 I C 2.459 178.595 176.117 0.032 0.000 1.088 104 I CA 0.725 61.991 61.300 -0.057 0.000 1.357 104 I CB -0.173 37.721 38.000 -0.177 0.000 1.051 104 I HN -0.053 nan 8.210 nan 0.000 0.409 105 L N 0.331 121.601 121.223 0.079 0.000 2.056 105 L HA -0.192 4.126 4.340 -0.036 0.000 0.207 105 L C 2.325 179.354 176.870 0.266 0.000 1.078 105 L CA 1.121 56.067 54.840 0.177 0.000 0.749 105 L CB -0.764 41.374 42.059 0.132 0.000 0.901 105 L HN 0.302 nan 8.230 nan 0.000 0.433 106 N N -0.164 118.656 118.700 0.199 0.000 2.149 106 N HA -0.181 4.538 4.740 -0.036 0.000 0.188 106 N C 1.781 177.430 175.510 0.232 0.000 1.019 106 N CA 1.080 54.292 53.050 0.269 0.000 0.857 106 N CB -0.123 38.483 38.487 0.197 0.000 0.997 106 N HN 0.331 nan 8.380 nan 0.000 0.426 107 E N 1.250 121.529 120.200 0.132 0.000 2.031 107 E HA -0.170 4.159 4.350 -0.036 0.000 0.193 107 E C 1.945 178.587 176.600 0.071 0.000 0.994 107 E CA 0.956 57.405 56.400 0.082 0.000 0.800 107 E CB -0.220 29.509 29.700 0.049 0.000 0.752 107 E HN 0.525 nan 8.360 nan 0.000 0.447 108 Q N -0.589 119.239 119.800 0.046 0.000 2.061 108 Q HA -0.143 4.175 4.340 -0.036 0.000 0.204 108 Q C 2.116 178.045 176.000 -0.119 0.000 0.984 108 Q CA 1.429 57.180 55.803 -0.086 0.000 0.846 108 Q CB -0.210 28.415 28.738 -0.188 0.000 0.902 108 Q HN 0.241 nan 8.270 nan 0.000 0.421 109 F N -0.061 119.915 119.950 0.043 0.000 2.293 109 F HA -0.034 4.472 4.527 -0.036 0.000 0.297 109 F C 2.378 178.265 175.800 0.146 0.000 1.089 109 F CA 0.490 58.526 58.000 0.061 0.000 1.377 109 F CB 0.147 39.115 39.000 -0.054 0.000 1.051 109 F HN -0.087 nan 8.300 nan 0.000 0.511 110 R N 0.437 121.138 120.500 0.335 0.000 2.092 110 R HA -0.040 4.279 4.340 -0.036 0.000 0.231 110 R C 2.165 178.525 176.300 0.099 0.000 1.119 110 R CA 0.908 57.114 56.100 0.178 0.000 0.970 110 R CB -1.103 29.227 30.300 0.048 0.000 0.864 110 R HN 0.340 nan 8.270 nan 0.000 0.440 111 L N 1.060 122.321 121.223 0.064 0.000 2.353 111 L HA -0.143 4.176 4.340 -0.036 0.000 0.220 111 L C 1.691 178.574 176.870 0.023 0.000 1.133 111 L CA 0.970 55.825 54.840 0.024 0.000 0.798 111 L CB -0.181 41.871 42.059 -0.012 0.000 0.922 111 L HN 0.050 nan 8.230 nan 0.000 0.445 112 Q N -0.525 119.297 119.800 0.037 0.000 2.319 112 Q HA 0.017 4.336 4.340 -0.036 0.000 0.202 112 Q C 0.125 176.182 176.000 0.094 0.000 0.896 112 Q CA -0.048 55.783 55.803 0.047 0.000 0.942 112 Q CB -0.213 28.539 28.738 0.023 0.000 1.083 112 Q HN 0.469 nan 8.270 nan 0.000 0.510 113 N N 1.514 120.279 118.700 0.108 0.000 2.688 113 N HA -0.144 4.575 4.740 -0.036 0.000 0.258 113 N C -1.015 174.585 175.510 0.150 0.000 1.016 113 N CA 0.120 53.239 53.050 0.114 0.000 0.747 113 N CB -0.287 38.246 38.487 0.077 0.000 0.895 113 N HN 0.092 nan 8.380 nan 0.000 0.543 114 T N 1.538 116.227 114.554 0.224 0.000 2.888 114 T HA 0.120 4.448 4.350 -0.036 0.000 0.301 114 T C 0.328 175.147 174.700 0.200 0.000 1.001 114 T CA 0.312 62.569 62.100 0.262 0.000 1.147 114 T CB 1.105 70.195 68.868 0.371 0.000 0.931 114 T HN 0.138 nan 8.240 nan 0.000 0.541 115 T N 4.183 118.846 114.554 0.182 0.000 2.779 115 T HA 0.555 4.884 4.350 -0.036 0.000 0.280 115 T C -0.160 174.639 174.700 0.165 0.000 0.987 115 T CA -0.544 61.642 62.100 0.143 0.000 0.966 115 T CB 0.573 69.522 68.868 0.134 0.000 0.933 115 T HN 0.303 nan 8.240 nan 0.000 0.442 116 I N 2.572 123.208 120.570 0.109 0.000 2.378 116 I HA 0.523 4.672 4.170 -0.036 0.000 0.291 116 I C 0.860 177.064 176.117 0.145 0.000 0.992 116 I CA -0.311 61.064 61.300 0.125 0.000 1.154 116 I CB 1.551 39.548 38.000 -0.006 0.000 1.315 116 I HN 0.716 nan 8.210 nan 0.000 0.448 117 G N 5.789 114.692 108.800 0.173 0.000 2.356 117 G HA2 0.594 4.533 3.960 -0.036 0.000 0.298 117 G HA3 0.594 4.533 3.960 -0.036 0.000 0.298 117 G C -1.307 173.691 174.900 0.163 0.000 1.145 117 G CA -0.365 44.859 45.100 0.206 0.000 0.850 117 G HN 0.458 nan 8.290 nan 0.000 0.487 118 L N 2.521 123.840 121.223 0.160 0.000 2.343 118 L HA 0.620 4.938 4.340 -0.036 0.000 0.278 118 L C 0.542 177.551 176.870 0.233 0.000 0.996 118 L CA -0.511 54.394 54.840 0.109 0.000 0.831 118 L CB 1.862 43.881 42.059 -0.066 0.000 1.232 118 L HN 0.625 nan 8.230 nan 0.000 0.413 119 T N 2.146 116.805 114.554 0.175 0.000 2.867 119 T HA 0.739 5.067 4.350 -0.036 0.000 0.282 119 T C -0.641 174.190 174.700 0.217 0.000 1.000 119 T CA -0.712 61.560 62.100 0.287 0.000 1.042 119 T CB 1.591 70.631 68.868 0.287 0.000 0.973 119 T HN 0.579 nan 8.240 nan 0.000 0.465 120 V N 3.763 123.810 119.914 0.222 0.000 2.817 120 V HA 0.614 4.713 4.120 -0.036 0.000 0.303 120 V C -1.922 174.220 176.094 0.079 0.000 1.151 120 V CA -1.101 61.251 62.300 0.087 0.000 0.929 120 V CB 1.640 33.329 31.823 -0.223 0.000 1.030 120 V HN 0.917 nan 8.190 nan 0.000 0.427 121 F N 5.057 125.018 119.950 0.019 0.000 2.415 121 F HA 0.813 5.319 4.527 -0.035 0.000 0.348 121 F C 0.625 176.426 175.800 0.001 0.000 1.119 121 F CA -0.209 57.824 58.000 0.056 0.000 1.069 121 F CB 2.026 41.018 39.000 -0.013 0.000 1.124 121 F HN 0.651 nan 8.300 nan 0.000 0.472 122 A N 5.777 128.697 122.820 0.167 0.000 2.545 122 A HA 0.707 5.005 4.320 -0.036 0.000 0.300 122 A C -1.084 176.613 177.584 0.187 0.000 1.252 122 A CA -0.456 51.681 52.037 0.167 0.000 0.753 122 A CB -0.016 19.055 19.000 0.117 0.000 1.144 122 A HN 0.505 nan 8.150 nan 0.000 0.457 123 I N 1.853 122.550 120.570 0.212 0.000 2.493 123 I HA 0.413 4.562 4.170 -0.036 0.000 0.298 123 I C 0.802 177.065 176.117 0.243 0.000 0.998 123 I CA -0.371 61.045 61.300 0.194 0.000 1.137 123 I CB 1.305 39.401 38.000 0.159 0.000 1.310 123 I HN 0.906 nan 8.210 nan 0.000 0.445 124 K N 3.407 123.917 120.400 0.183 0.000 1.779 124 K HA -0.332 3.967 4.320 -0.036 0.000 0.128 124 K C 1.124 177.829 176.600 0.175 0.000 1.288 124 K CA 2.037 58.425 56.287 0.168 0.000 0.398 124 K CB -0.852 31.756 32.500 0.179 0.000 0.609 124 K HN 0.537 nan 8.250 nan 0.000 0.874 125 K N 0.456 120.957 120.400 0.169 0.000 2.360 125 K HA -0.099 4.200 4.320 -0.036 0.000 0.201 125 K C 1.824 178.445 176.600 0.035 0.000 1.046 125 K CA 1.875 58.191 56.287 0.048 0.000 0.945 125 K CB -0.301 32.177 32.500 -0.037 0.000 0.750 125 K HN 0.347 nan 8.250 nan 0.000 0.464 126 Y N 0.693 121.090 120.300 0.161 0.000 2.616 126 Y HA -0.121 4.407 4.550 -0.037 0.000 0.296 126 Y C 1.980 178.020 175.900 0.233 0.000 1.154 126 Y CA 0.389 58.678 58.100 0.315 0.000 1.325 126 Y CB -0.278 38.342 38.460 0.267 0.000 1.007 126 Y HN -0.049 nan 8.280 nan 0.000 0.542 127 V N -2.538 117.509 119.914 0.222 0.000 2.594 127 V HA -0.247 3.851 4.120 -0.036 0.000 0.253 127 V C 2.243 178.372 176.094 0.059 0.000 1.069 127 V CA 1.516 63.893 62.300 0.129 0.000 1.082 127 V CB -1.328 30.541 31.823 0.077 0.000 0.680 127 V HN 0.306 nan 8.190 nan 0.000 0.469 128 A N -0.189 122.600 122.820 -0.052 0.000 2.070 128 A HA 0.017 4.315 4.320 -0.036 0.000 0.220 128 A C 1.864 179.322 177.584 -0.210 0.000 1.159 128 A CA 1.682 53.603 52.037 -0.193 0.000 0.656 128 A CB -0.898 17.887 19.000 -0.359 0.000 0.800 128 A HN 0.618 nan 8.150 nan 0.000 0.453 129 F N -0.762 119.208 119.950 0.032 0.000 2.710 129 F HA 0.141 4.648 4.527 -0.034 0.000 0.298 129 F C 1.789 177.654 175.800 0.107 0.000 1.137 129 F CA 0.179 58.218 58.000 0.064 0.000 1.444 129 F CB -0.110 38.937 39.000 0.079 0.000 1.111 129 F HN 0.107 nan 8.300 nan 0.000 0.580 130 L N 0.196 121.554 121.223 0.226 0.000 2.083 130 L HA -0.231 4.087 4.340 -0.036 0.000 0.209 130 L C 2.578 179.567 176.870 0.198 0.000 1.083 130 L CA 1.417 56.371 54.840 0.191 0.000 0.752 130 L CB -0.470 41.647 42.059 0.096 0.000 0.899 130 L HN 0.086 nan 8.230 nan 0.000 0.433 131 K N 0.286 120.762 120.400 0.127 0.000 2.009 131 K HA -0.249 4.050 4.320 -0.036 0.000 0.210 131 K C 2.145 178.819 176.600 0.122 0.000 1.049 131 K CA 1.643 57.983 56.287 0.089 0.000 0.929 131 K CB -0.159 32.369 32.500 0.047 0.000 0.714 131 K HN 0.075 nan 8.250 nan 0.000 0.440 132 L N 0.683 122.003 121.223 0.162 0.000 2.093 132 L HA -0.056 4.263 4.340 -0.036 0.000 0.208 132 L C 2.021 179.032 176.870 0.235 0.000 1.085 132 L CA 1.384 56.330 54.840 0.176 0.000 0.755 132 L CB -0.599 41.570 42.059 0.184 0.000 0.904 132 L HN 0.260 nan 8.230 nan 0.000 0.435 133 F N -0.335 119.712 119.950 0.162 0.000 2.069 133 F HA -0.250 4.255 4.527 -0.037 0.000 0.298 133 F C 2.015 177.922 175.800 0.179 0.000 1.113 133 F CA 2.025 60.149 58.000 0.207 0.000 1.214 133 F CB -0.250 38.856 39.000 0.177 0.000 0.978 133 F HN 0.031 nan 8.300 nan 0.000 0.474 134 L N -0.153 121.170 121.223 0.167 0.000 2.109 134 L HA -0.132 4.186 4.340 -0.036 0.000 0.207 134 L C 2.348 179.153 176.870 -0.109 0.000 1.086 134 L CA 1.375 56.157 54.840 -0.097 0.000 0.760 134 L CB -0.695 41.285 42.059 -0.132 0.000 0.910 134 L HN 0.159 nan 8.230 nan 0.000 0.437 135 E N -0.331 119.861 120.200 -0.013 0.000 2.106 135 E HA -0.186 4.142 4.350 -0.036 0.000 0.192 135 E C 2.147 178.749 176.600 0.003 0.000 0.984 135 E CA 1.807 58.203 56.400 -0.006 0.000 0.806 135 E CB -0.045 29.669 29.700 0.025 0.000 0.750 135 E HN 0.568 nan 8.360 nan 0.000 0.458 136 T N -1.175 113.417 114.554 0.063 0.000 2.942 136 T HA 0.083 4.412 4.350 -0.036 0.000 0.265 136 T C 2.072 176.805 174.700 0.056 0.000 1.062 136 T CA 0.714 62.906 62.100 0.153 0.000 1.139 136 T CB -0.041 69.016 68.868 0.316 0.000 0.883 136 T HN 0.124 nan 8.240 nan 0.000 0.468 137 A N 1.984 124.719 122.820 -0.141 0.000 1.933 137 A HA -0.088 4.210 4.320 -0.036 0.000 0.218 137 A C 2.431 179.880 177.584 -0.225 0.000 1.175 137 A CA 1.343 53.048 52.037 -0.553 0.000 0.628 137 A CB -0.549 18.120 19.000 -0.551 0.000 0.814 137 A HN 0.428 nan 8.150 nan 0.000 0.444 138 E N 0.216 120.362 120.200 -0.089 0.000 2.153 138 E HA -0.160 4.168 4.350 -0.036 0.000 0.194 138 E C 1.809 178.335 176.600 -0.123 0.000 0.988 138 E CA 1.239 57.613 56.400 -0.043 0.000 0.811 138 E CB -0.214 29.472 29.700 -0.023 0.000 0.746 138 E HN 0.685 nan 8.360 nan 0.000 0.466 139 K N -0.674 119.600 120.400 -0.210 0.000 2.305 139 K HA -0.025 4.274 4.320 -0.036 0.000 0.199 139 K C 1.438 177.708 176.600 -0.550 0.000 1.047 139 K CA 0.759 56.796 56.287 -0.416 0.000 0.976 139 K CB 0.242 32.386 32.500 -0.594 0.000 0.765 139 K HN 0.181 nan 8.250 nan 0.000 0.474 140 H N -2.437 116.570 119.070 -0.105 0.000 3.643 140 H HA 0.099 4.634 4.556 -0.034 0.000 0.256 140 H C -0.717 174.460 175.328 -0.251 0.000 1.107 140 H CA -0.313 55.668 56.048 -0.112 0.000 1.175 140 H CB 0.455 30.225 29.762 0.014 0.000 1.519 140 H HN -0.023 nan 8.280 nan 0.000 0.565 141 F N 3.681 123.349 119.950 -0.471 0.000 2.361 141 F HA 0.291 4.796 4.527 -0.037 0.000 0.364 141 F C 0.690 176.281 175.800 -0.349 0.000 1.120 141 F CA -0.670 56.991 58.000 -0.565 0.000 1.102 141 F CB 0.434 38.879 39.000 -0.925 0.000 1.183 141 F HN -0.047 nan 8.300 nan 0.000 0.476 142 M N 4.788 123.903 119.600 -0.809 0.000 2.393 142 M HA -0.185 4.273 4.480 -0.036 0.000 0.201 142 M C -0.484 175.691 176.300 -0.209 0.000 0.403 142 M CA 0.321 55.254 55.300 -0.611 0.000 0.471 142 M CB -2.874 29.198 32.600 -0.880 0.000 1.669 142 M HN 0.178 nan 8.290 nan 0.000 0.864 143 V N 0.530 120.356 119.914 -0.148 0.000 2.617 143 V HA 0.349 4.447 4.120 -0.036 0.000 0.304 143 V C 1.715 177.783 176.094 -0.043 0.000 1.040 143 V CA 1.648 63.904 62.300 -0.073 0.000 1.149 143 V CB 0.746 32.534 31.823 -0.058 0.000 0.914 143 V HN 0.948 nan 8.190 nan 0.000 0.487 144 G N 3.679 112.422 108.800 -0.095 0.000 2.232 144 G HA2 -0.187 3.752 3.960 -0.036 0.000 0.226 144 G HA3 -0.187 3.752 3.960 -0.036 0.000 0.226 144 G C -0.036 174.659 174.900 -0.342 0.000 0.996 144 G CA 0.173 45.153 45.100 -0.202 0.000 0.626 144 G HN 0.794 nan 8.290 nan 0.000 0.509 145 H N 0.006 119.017 119.070 -0.098 0.000 2.615 145 H HA 0.745 5.280 4.556 -0.035 0.000 0.346 145 H C 0.646 175.921 175.328 -0.088 0.000 1.200 145 H CA -0.715 55.279 56.048 -0.090 0.000 1.264 145 H CB 0.700 30.376 29.762 -0.143 0.000 1.699 145 H HN 0.194 nan 8.280 nan 0.000 0.567 146 R N 0.926 121.471 120.500 0.075 0.000 2.389 146 R HA 0.391 4.710 4.340 -0.036 0.000 0.295 146 R C -1.053 175.245 176.300 -0.003 0.000 1.075 146 R CA -0.351 55.761 56.100 0.020 0.000 1.005 146 R CB 0.664 30.989 30.300 0.043 0.000 0.987 146 R HN 0.188 nan 8.270 nan 0.000 0.452 147 V N 2.818 122.693 119.914 -0.065 0.000 2.709 147 V HA 0.210 4.308 4.120 -0.036 0.000 0.308 147 V C -0.899 175.089 176.094 -0.177 0.000 1.062 147 V CA -0.786 61.436 62.300 -0.131 0.000 0.901 147 V CB 1.895 33.569 31.823 -0.249 0.000 1.003 147 V HN 0.788 nan 8.190 nan 0.000 0.425 148 H N 3.645 122.561 119.070 -0.256 0.000 2.708 148 H HA 0.546 5.081 4.556 -0.036 0.000 0.320 148 H C -1.354 173.696 175.328 -0.463 0.000 0.991 148 H CA -0.560 55.282 56.048 -0.342 0.000 1.243 148 H CB 0.875 30.465 29.762 -0.287 0.000 1.446 148 H HN 0.628 nan 8.280 nan 0.000 0.502 149 Y N 3.819 124.097 120.300 -0.037 0.000 2.319 149 Y HA 0.127 4.655 4.550 -0.036 0.000 0.328 149 Y C -0.597 175.160 175.900 -0.238 0.000 1.133 149 Y CA -0.299 57.764 58.100 -0.060 0.000 1.265 149 Y CB 0.618 39.079 38.460 0.003 0.000 1.218 149 Y HN 0.570 nan 8.280 nan 0.000 0.508 150 Y N 1.688 122.112 120.300 0.206 0.000 2.388 150 Y HA 0.458 4.987 4.550 -0.036 0.000 0.328 150 Y C -0.677 175.142 175.900 -0.135 0.000 0.963 150 Y CA -1.063 57.022 58.100 -0.025 0.000 1.240 150 Y CB 1.108 39.573 38.460 0.008 0.000 1.118 150 Y HN 0.248 nan 8.280 nan 0.000 0.484 151 V N 5.296 125.148 119.914 -0.103 0.000 2.333 151 V HA 0.257 4.356 4.120 -0.036 0.000 0.274 151 V C -0.467 175.446 176.094 -0.301 0.000 1.028 151 V CA -0.754 61.474 62.300 -0.120 0.000 0.851 151 V CB -0.033 31.753 31.823 -0.061 0.000 1.000 151 V HN 0.490 nan 8.190 nan 0.000 0.456 152 F N 3.390 123.155 119.950 -0.308 0.000 2.411 152 F HA 0.615 5.121 4.527 -0.035 0.000 0.355 152 F C 0.631 176.302 175.800 -0.215 0.000 1.117 152 F CA 0.076 57.836 58.000 -0.400 0.000 1.139 152 F CB 1.723 40.078 39.000 -1.075 0.000 1.120 152 F HN 0.449 nan 8.300 nan 0.000 0.493 153 T N 1.243 115.829 114.554 0.053 0.000 2.889 153 T HA 0.195 4.524 4.350 -0.036 0.000 0.315 153 T C -0.008 174.736 174.700 0.074 0.000 1.291 153 T CA -0.763 61.381 62.100 0.075 0.000 1.028 153 T CB 1.164 70.056 68.868 0.040 0.000 1.235 153 T HN 0.620 nan 8.240 nan 0.000 0.491 154 D N 1.761 122.213 120.400 0.087 0.000 2.340 154 D HA 0.066 4.685 4.640 -0.036 0.000 0.220 154 D C 0.326 176.652 176.300 0.043 0.000 1.039 154 D CA 0.339 54.378 54.000 0.065 0.000 0.866 154 D CB 0.262 41.111 40.800 0.081 0.000 0.913 154 D HN 0.570 nan 8.370 nan 0.000 0.523 155 Q N 0.225 120.049 119.800 0.040 0.000 3.122 155 Q HA 0.254 4.572 4.340 -0.036 0.000 0.282 155 Q C -2.170 173.839 176.000 0.014 0.000 0.947 155 Q CA -1.557 54.262 55.803 0.027 0.000 0.812 155 Q CB 2.056 30.815 28.738 0.034 0.000 1.333 155 Q HN -0.033 nan 8.270 nan 0.000 0.430 156 P HA -0.235 nan 4.420 nan 0.000 0.217 156 P C 0.994 178.290 177.300 -0.007 0.000 1.148 156 P CA 1.331 64.426 63.100 -0.009 0.000 0.828 156 P CB 0.322 32.012 31.700 -0.017 0.000 0.783 157 A N -0.448 122.369 122.820 -0.004 0.000 2.119 157 A HA 0.105 4.403 4.320 -0.036 0.000 0.217 157 A C 2.115 179.697 177.584 -0.002 0.000 1.153 157 A CA 1.451 53.486 52.037 -0.004 0.000 0.692 157 A CB -1.144 17.854 19.000 -0.004 0.000 0.799 157 A HN 0.215 nan 8.150 nan 0.000 0.458 158 A N -0.627 122.195 122.820 0.003 0.000 2.275 158 A HA 0.430 4.729 4.320 -0.036 0.000 0.212 158 A C 0.684 178.272 177.584 0.005 0.000 1.201 158 A CA 0.017 52.057 52.037 0.005 0.000 0.843 158 A CB -0.251 18.757 19.000 0.012 0.000 0.873 158 A HN 0.197 nan 8.150 nan 0.000 0.492 159 V N 3.593 123.508 119.914 0.002 0.000 2.479 159 V HA 0.144 4.242 4.120 -0.036 0.000 0.281 159 V C -1.785 174.305 176.094 -0.006 0.000 1.031 159 V CA -1.221 61.078 62.300 -0.001 0.000 1.038 159 V CB 0.371 32.187 31.823 -0.012 0.000 0.981 159 V HN 0.408 nan 8.190 nan 0.000 0.478 160 P HA 0.216 nan 4.420 nan 0.000 0.272 160 P C -0.611 176.680 177.300 -0.015 0.000 1.223 160 P CA -0.494 62.602 63.100 -0.006 0.000 0.784 160 P CB 0.663 32.364 31.700 0.002 0.000 0.923 161 R N 1.410 121.902 120.500 -0.015 0.000 2.248 161 R HA 0.351 4.670 4.340 -0.036 0.000 0.337 161 R C -0.468 175.819 176.300 -0.021 0.000 1.106 161 R CA -0.582 55.507 56.100 -0.019 0.000 0.959 161 R CB 0.191 30.482 30.300 -0.015 0.000 1.075 161 R HN 0.290 nan 8.270 nan 0.000 0.480 162 V N 3.015 122.909 119.914 -0.032 0.000 2.427 162 V HA 0.155 4.254 4.120 -0.036 0.000 0.286 162 V C 0.500 176.574 176.094 -0.032 0.000 1.034 162 V CA -0.572 61.706 62.300 -0.037 0.000 0.893 162 V CB 1.996 33.779 31.823 -0.067 0.000 0.982 162 V HN 0.664 nan 8.190 nan 0.000 0.452 163 T N 7.033 121.574 114.554 -0.022 0.000 2.814 163 T HA 0.494 4.823 4.350 -0.036 0.000 0.297 163 T C -0.148 174.546 174.700 -0.009 0.000 0.956 163 T CA -0.011 62.081 62.100 -0.015 0.000 1.123 163 T CB 0.120 68.980 68.868 -0.012 0.000 0.902 163 T HN 0.334 nan 8.240 nan 0.000 0.528 164 L N 2.335 123.559 121.223 0.002 0.000 2.331 164 L HA 0.631 4.950 4.340 -0.036 0.000 0.275 164 L C 1.242 178.118 176.870 0.010 0.000 1.022 164 L CA -1.207 53.648 54.840 0.026 0.000 0.812 164 L CB 1.178 43.270 42.059 0.055 0.000 1.257 164 L HN 0.703 nan 8.230 nan 0.000 0.435 165 G N 0.165 108.971 108.800 0.011 0.000 2.667 165 G HA2 0.181 4.120 3.960 -0.036 0.000 0.250 165 G HA3 0.181 4.120 3.960 -0.036 0.000 0.250 165 G C -0.025 174.867 174.900 -0.014 0.000 1.212 165 G CA -0.228 44.867 45.100 -0.008 0.000 0.874 165 G HN 0.522 nan 8.290 nan 0.000 0.561 166 T N -1.007 113.534 114.554 -0.022 0.000 2.932 166 T HA 0.397 4.725 4.350 -0.036 0.000 0.312 166 T C 1.585 176.265 174.700 -0.033 0.000 1.071 166 T CA 1.735 63.819 62.100 -0.026 0.000 1.128 166 T CB 0.032 68.885 68.868 -0.026 0.000 0.984 166 T HN 2.037 nan 8.240 nan 0.000 0.549 167 G N 3.714 112.492 108.800 -0.036 0.000 2.143 167 G HA2 -0.211 3.728 3.960 -0.036 0.000 0.249 167 G HA3 -0.211 3.728 3.960 -0.036 0.000 0.249 167 G C 0.044 174.910 174.900 -0.057 0.000 0.981 167 G CA 0.292 45.367 45.100 -0.042 0.000 0.665 167 G HN 0.856 nan 8.290 nan 0.000 0.528 168 R N -0.010 120.454 120.500 -0.059 0.000 2.621 168 R HA 0.653 4.971 4.340 -0.036 0.000 0.292 168 R C -0.018 176.233 176.300 -0.081 0.000 0.969 168 R CA -0.704 55.350 56.100 -0.076 0.000 0.887 168 R CB 1.592 31.879 30.300 -0.021 0.000 1.180 168 R HN 0.552 nan 8.270 nan 0.000 0.450 169 Q N 2.432 122.137 119.800 -0.159 0.000 2.456 169 Q HA 0.650 4.968 4.340 -0.036 0.000 0.283 169 Q C -1.573 174.356 176.000 -0.118 0.000 1.084 169 Q CA -1.093 54.583 55.803 -0.211 0.000 0.801 169 Q CB 2.556 31.035 28.738 -0.433 0.000 1.434 169 Q HN 0.508 nan 8.270 nan 0.000 0.419 170 L N 0.819 122.010 121.223 -0.052 0.000 2.410 170 L HA 0.656 4.974 4.340 -0.036 0.000 0.270 170 L C -1.491 175.388 176.870 0.015 0.000 0.983 170 L CA -0.301 54.577 54.840 0.063 0.000 0.822 170 L CB 2.575 44.675 42.059 0.069 0.000 1.285 170 L HN 0.828 nan 8.230 nan 0.000 0.409 171 S N 2.966 118.697 115.700 0.050 0.000 2.500 171 S HA 0.603 5.052 4.470 -0.036 0.000 0.301 171 S C -0.825 173.759 174.600 -0.027 0.000 1.092 171 S CA -0.538 57.691 58.200 0.048 0.000 1.030 171 S CB 2.011 65.302 63.200 0.150 0.000 1.031 171 S HN 0.359 nan 8.310 nan 0.000 0.483 172 V N 4.657 124.542 119.914 -0.048 0.000 2.350 172 V HA 0.399 4.498 4.120 -0.036 0.000 0.276 172 V C -0.885 175.130 176.094 -0.132 0.000 1.028 172 V CA -0.639 61.605 62.300 -0.092 0.000 0.860 172 V CB 0.897 32.686 31.823 -0.057 0.000 0.990 172 V HN 0.610 nan 8.190 nan 0.000 0.453 173 L N 4.606 125.681 121.223 -0.247 0.000 2.319 173 L HA 0.520 4.838 4.340 -0.036 0.000 0.281 173 L C 0.153 176.938 176.870 -0.142 0.000 1.005 173 L CA -0.308 54.372 54.840 -0.267 0.000 0.828 173 L CB 1.207 42.908 42.059 -0.597 0.000 1.227 173 L HN 0.709 nan 8.230 nan 0.000 0.415 174 E N 2.666 122.825 120.200 -0.068 0.000 2.338 174 E HA 0.468 4.797 4.350 -0.036 0.000 0.272 174 E C -0.763 175.844 176.600 0.011 0.000 1.029 174 E CA -0.379 56.007 56.400 -0.023 0.000 0.872 174 E CB 1.415 31.094 29.700 -0.035 0.000 1.015 174 E HN 0.460 nan 8.360 nan 0.000 0.417 175 V N 2.220 122.165 119.914 0.053 0.000 2.914 175 V HA 0.668 4.766 4.120 -0.036 0.000 0.314 175 V C -0.073 176.031 176.094 0.017 0.000 1.084 175 V CA -0.756 61.581 62.300 0.062 0.000 0.963 175 V CB 2.034 33.981 31.823 0.207 0.000 1.025 175 V HN 0.731 nan 8.190 nan 0.000 0.432 176 R N 1.875 122.331 120.500 -0.072 0.000 3.353 176 R HA 0.754 5.073 4.340 -0.036 0.000 0.123 176 R C 0.435 176.512 176.300 -0.372 0.000 0.773 176 R CA 1.340 57.299 56.100 -0.236 0.000 1.642 176 R CB 0.646 30.772 30.300 -0.291 0.000 1.666 176 R HN 1.495 nan 8.270 nan 0.000 0.485 177 A N -1.065 121.532 122.820 -0.372 0.000 3.485 177 A HA 0.216 4.514 4.320 -0.036 0.000 0.066 177 A C -1.322 176.188 177.584 -0.125 0.000 1.320 177 A CA -0.022 51.838 52.037 -0.296 0.000 1.359 177 A CB -0.595 18.165 19.000 -0.400 0.000 1.111 177 A HN 0.102 nan 8.150 nan 0.000 0.506 178 Y N 0.993 121.303 120.300 0.017 0.000 2.789 178 Y HA -0.124 4.405 4.550 -0.035 0.000 0.100 178 Y C 0.579 176.493 175.900 0.024 0.000 1.859 178 Y CA 0.825 58.936 58.100 0.018 0.000 1.160 178 Y CB -1.335 37.139 38.460 0.024 0.000 1.799 178 Y HN 0.541 nan 8.280 nan 0.000 0.304 179 K N 2.729 123.231 120.400 0.171 0.000 2.576 179 K HA 0.214 4.512 4.320 -0.036 0.000 0.209 179 K C 0.351 177.009 176.600 0.097 0.000 1.049 179 K CA -0.155 56.201 56.287 0.114 0.000 1.140 179 K CB 0.554 33.102 32.500 0.079 0.000 0.871 179 K HN 0.619 nan 8.250 nan 0.000 0.479 180 R N 0.168 120.716 120.500 0.081 0.000 2.574 180 R HA 0.171 4.490 4.340 -0.036 0.000 0.288 180 R C 0.766 177.049 176.300 -0.028 0.000 1.004 180 R CA -0.904 55.205 56.100 0.016 0.000 0.895 180 R CB 0.229 30.485 30.300 -0.074 0.000 1.191 180 R HN 0.118 nan 8.270 nan 0.000 0.444 181 W N 3.251 124.550 121.300 -0.003 0.000 2.359 181 W HA -0.206 4.433 4.660 -0.036 0.000 0.275 181 W C 0.198 176.686 176.519 -0.053 0.000 1.217 181 W CA 1.059 58.389 57.345 -0.025 0.000 1.196 181 W CB -0.566 28.880 29.460 -0.023 0.000 1.129 181 W HN 0.644 nan 8.180 nan 0.000 0.566 182 Q N 1.232 120.499 119.800 -0.887 0.000 2.050 182 Q HA -0.177 4.141 4.340 -0.036 0.000 0.202 182 Q C 1.854 177.604 176.000 -0.417 0.000 0.980 182 Q CA 2.540 57.824 55.803 -0.866 0.000 0.840 182 Q CB -0.543 27.687 28.738 -0.846 0.000 0.898 182 Q HN 0.166 nan 8.270 nan 0.000 0.424 183 D N -0.615 119.558 120.400 -0.377 0.000 2.183 183 D HA -0.084 4.534 4.640 -0.036 0.000 0.203 183 D C 1.851 177.906 176.300 -0.409 0.000 0.969 183 D CA 0.628 54.332 54.000 -0.494 0.000 0.842 183 D CB -0.045 40.320 40.800 -0.724 0.000 0.957 183 D HN 0.051 nan 8.370 nan 0.000 0.484 184 V N 0.637 120.444 119.914 -0.177 0.000 2.343 184 V HA -0.224 3.874 4.120 -0.036 0.000 0.247 184 V C 2.594 178.643 176.094 -0.077 0.000 1.051 184 V CA 1.823 64.093 62.300 -0.050 0.000 1.036 184 V CB -0.498 31.362 31.823 0.061 0.000 0.654 184 V HN 0.197 nan 8.190 nan 0.000 0.451 185 S N -0.930 114.745 115.700 -0.042 0.000 2.382 185 S HA -0.165 4.283 4.470 -0.036 0.000 0.228 185 S C 1.824 176.373 174.600 -0.085 0.000 1.027 185 S CA 1.724 59.912 58.200 -0.021 0.000 0.991 185 S CB -0.246 63.018 63.200 0.106 0.000 0.823 185 S HN 0.539 nan 8.310 nan 0.000 0.469 186 M N 0.434 119.946 119.600 -0.146 0.000 2.556 186 M HA 0.140 4.599 4.480 -0.036 0.000 0.245 186 M C 2.064 178.210 176.300 -0.256 0.000 1.128 186 M CA 0.113 55.312 55.300 -0.168 0.000 1.069 186 M CB -0.103 32.422 32.600 -0.125 0.000 1.469 186 M HN 0.307 nan 8.290 nan 0.000 0.494 187 R N 1.145 121.497 120.500 -0.246 0.000 2.094 187 R HA -0.193 4.126 4.340 -0.036 0.000 0.239 187 R C 2.399 178.536 176.300 -0.271 0.000 1.137 187 R CA 1.691 57.679 56.100 -0.187 0.000 0.943 187 R CB -0.262 30.007 30.300 -0.053 0.000 0.850 187 R HN 0.225 nan 8.270 nan 0.000 0.433 188 R N 0.309 120.514 120.500 -0.492 0.000 2.070 188 R HA -0.109 4.210 4.340 -0.036 0.000 0.233 188 R C 2.157 178.242 176.300 -0.358 0.000 1.137 188 R CA 1.767 57.404 56.100 -0.771 0.000 0.945 188 R CB -0.316 29.410 30.300 -0.957 0.000 0.845 188 R HN 0.284 nan 8.270 nan 0.000 0.430 189 M N 0.909 120.346 119.600 -0.273 0.000 2.117 189 M HA -0.148 4.310 4.480 -0.036 0.000 0.262 189 M C 2.139 178.260 176.300 -0.298 0.000 1.065 189 M CA 1.533 56.711 55.300 -0.204 0.000 1.114 189 M CB -1.114 31.387 32.600 -0.165 0.000 1.361 189 M HN 0.287 nan 8.290 nan 0.000 0.408 190 E N 0.036 119.932 120.200 -0.506 0.000 2.077 190 E HA -0.187 4.142 4.350 -0.036 0.000 0.193 190 E C 2.061 178.423 176.600 -0.397 0.000 0.989 190 E CA 1.097 57.051 56.400 -0.743 0.000 0.800 190 E CB 0.127 29.305 29.700 -0.869 0.000 0.746 190 E HN 0.352 nan 8.360 nan 0.000 0.452 191 M N 0.313 119.830 119.600 -0.138 0.000 2.117 191 M HA -0.139 4.320 4.480 -0.036 0.000 0.262 191 M C 2.371 178.683 176.300 0.021 0.000 1.065 191 M CA 1.179 56.520 55.300 0.069 0.000 1.114 191 M CB -0.465 32.191 32.600 0.094 0.000 1.361 191 M HN 0.239 nan 8.290 nan 0.000 0.408 192 I N -0.252 120.322 120.570 0.006 0.000 2.439 192 I HA -0.220 3.929 4.170 -0.036 0.000 0.251 192 I C 2.467 178.637 176.117 0.089 0.000 1.139 192 I CA 1.387 62.779 61.300 0.154 0.000 1.438 192 I CB -0.297 37.778 38.000 0.125 0.000 1.085 192 I HN 0.329 nan 8.210 nan 0.000 0.427 193 S N -1.300 114.365 115.700 -0.059 0.000 2.499 193 S HA -0.005 4.444 4.470 -0.036 0.000 0.225 193 S C 1.576 176.084 174.600 -0.154 0.000 1.050 193 S CA 0.233 58.381 58.200 -0.086 0.000 0.928 193 S CB 0.126 63.264 63.200 -0.103 0.000 0.803 193 S HN 0.253 nan 8.310 nan 0.000 0.506 194 D N -0.226 119.983 120.400 -0.318 0.000 2.388 194 D HA 0.350 4.969 4.640 -0.036 0.000 0.208 194 D C 0.813 176.824 176.300 -0.481 0.000 1.035 194 D CA 0.368 54.069 54.000 -0.499 0.000 0.875 194 D CB 0.171 40.468 40.800 -0.837 0.000 0.984 194 D HN 0.503 nan 8.370 nan 0.000 0.508 195 F N -1.305 118.614 119.950 -0.052 0.000 2.667 195 F HA 0.156 4.661 4.527 -0.036 0.000 0.288 195 F C 1.812 177.529 175.800 -0.137 0.000 1.086 195 F CA -0.138 57.826 58.000 -0.060 0.000 1.297 195 F CB 0.724 39.714 39.000 -0.017 0.000 1.059 195 F HN -0.057 nan 8.300 nan 0.000 0.624 196 C N 0.109 119.365 119.300 -0.073 0.000 2.974 196 C HA 0.114 4.552 4.460 -0.036 0.000 0.282 196 C C 2.211 176.879 174.990 -0.536 0.000 1.292 196 C CA -0.378 58.350 59.018 -0.483 0.000 1.710 196 C CB -1.056 26.124 27.740 -0.933 0.000 2.036 196 C HN 0.477 nan 8.230 nan 0.000 0.629 197 E N 1.728 121.810 120.200 -0.196 0.000 2.033 197 E HA -0.227 4.101 4.350 -0.036 0.000 0.199 197 E C 2.218 178.779 176.600 -0.065 0.000 1.011 197 E CA 1.527 57.881 56.400 -0.077 0.000 0.815 197 E CB 0.042 29.717 29.700 -0.042 0.000 0.755 197 E HN 0.571 nan 8.360 nan 0.000 0.451 198 R N -0.056 120.399 120.500 -0.074 0.000 2.092 198 R HA -0.086 4.233 4.340 -0.036 0.000 0.231 198 R C 2.680 178.948 176.300 -0.053 0.000 1.119 198 R CA 1.164 57.239 56.100 -0.042 0.000 0.970 198 R CB -0.310 29.971 30.300 -0.031 0.000 0.864 198 R HN 0.137 nan 8.270 nan 0.000 0.440 199 R N 0.414 120.827 120.500 -0.146 0.000 2.070 199 R HA -0.141 4.178 4.340 -0.036 0.000 0.233 199 R C 1.904 178.182 176.300 -0.037 0.000 1.137 199 R CA 1.575 57.589 56.100 -0.143 0.000 0.945 199 R CB -0.188 29.940 30.300 -0.286 0.000 0.845 199 R HN 0.099 nan 8.270 nan 0.000 0.430 200 F N 1.275 121.161 119.950 -0.107 0.000 2.126 200 F HA -0.147 4.359 4.527 -0.035 0.000 0.299 200 F C 2.316 178.095 175.800 -0.034 0.000 1.096 200 F CA 0.888 58.820 58.000 -0.114 0.000 1.255 200 F CB -0.908 38.006 39.000 -0.143 0.000 0.997 200 F HN 0.024 nan 8.300 nan 0.000 0.479 201 L N -0.246 121.072 121.223 0.158 0.000 2.131 201 L HA -0.221 4.098 4.340 -0.036 0.000 0.210 201 L C 2.525 179.440 176.870 0.076 0.000 1.092 201 L CA 1.634 56.526 54.840 0.088 0.000 0.759 201 L CB -0.748 41.342 42.059 0.052 0.000 0.903 201 L HN 0.243 nan 8.230 nan 0.000 0.435 202 S N -1.495 114.253 115.700 0.080 0.000 2.446 202 S HA -0.066 4.383 4.470 -0.036 0.000 0.225 202 S C 1.602 176.267 174.600 0.108 0.000 1.016 202 S CA 0.529 58.775 58.200 0.076 0.000 0.943 202 S CB -0.004 63.232 63.200 0.060 0.000 0.786 202 S HN 0.493 nan 8.310 nan 0.000 0.508 203 E N 0.519 120.812 120.200 0.155 0.000 2.372 203 E HA 0.236 4.564 4.350 -0.036 0.000 0.201 203 E C 0.303 177.033 176.600 0.216 0.000 0.938 203 E CA 0.380 56.907 56.400 0.210 0.000 0.944 203 E CB 1.404 31.279 29.700 0.291 0.000 0.937 203 E HN 0.556 nan 8.360 nan 0.000 0.495 204 V N -1.978 118.046 119.914 0.184 0.000 3.130 204 V HA 0.348 4.446 4.120 -0.036 0.000 0.310 204 V C -0.306 175.830 176.094 0.069 0.000 1.158 204 V CA -0.846 61.546 62.300 0.152 0.000 1.029 204 V CB 2.238 34.171 31.823 0.183 0.000 1.057 204 V HN -0.203 nan 8.190 nan 0.000 0.436 205 D N -0.235 120.191 120.400 0.043 0.000 2.262 205 D HA 0.172 4.791 4.640 -0.036 0.000 0.212 205 D C -0.396 175.692 176.300 -0.354 0.000 0.964 205 D CA 1.705 55.624 54.000 -0.135 0.000 0.875 205 D CB 0.349 41.094 40.800 -0.092 0.000 0.996 205 D HN 0.639 nan 8.370 nan 0.000 0.497 206 Y N -0.193 120.141 120.300 0.058 0.000 2.499 206 Y HA 0.508 5.036 4.550 -0.035 0.000 0.347 206 Y C -0.166 175.742 175.900 0.013 0.000 0.987 206 Y CA -0.786 57.344 58.100 0.049 0.000 1.044 206 Y CB 2.144 40.642 38.460 0.063 0.000 1.245 206 Y HN -0.321 nan 8.280 nan 0.000 0.461 207 L N 2.848 124.153 121.223 0.136 0.000 2.365 207 L HA 0.762 5.081 4.340 -0.036 0.000 0.273 207 L C -1.261 175.635 176.870 0.043 0.000 1.000 207 L CA -1.067 53.763 54.840 -0.018 0.000 0.819 207 L CB 1.946 43.872 42.059 -0.222 0.000 1.284 207 L HN 0.344 nan 8.230 nan 0.000 0.418 208 V N 1.671 121.618 119.914 0.055 0.000 2.531 208 V HA 0.373 4.472 4.120 -0.036 0.000 0.301 208 V C -0.707 175.326 176.094 -0.102 0.000 1.034 208 V CA -0.583 61.778 62.300 0.101 0.000 0.865 208 V CB 1.870 33.906 31.823 0.354 0.000 0.995 208 V HN 0.809 nan 8.190 nan 0.000 0.424 209 C N 5.565 124.667 119.300 -0.329 0.000 2.301 209 C HA 0.810 5.249 4.460 -0.036 0.000 0.323 209 C C 0.152 174.931 174.990 -0.351 0.000 1.265 209 C CA -0.751 57.992 59.018 -0.457 0.000 1.503 209 C CB 0.402 27.526 27.740 -1.027 0.000 2.195 209 C HN 0.786 nan 8.230 nan 0.000 0.477 210 V N 0.063 119.886 119.914 -0.152 0.000 3.102 210 V HA 0.704 4.803 4.120 -0.036 0.000 0.312 210 V C -0.922 175.178 176.094 0.010 0.000 1.135 210 V CA -0.580 61.686 62.300 -0.056 0.000 1.022 210 V CB 1.769 33.535 31.823 -0.095 0.000 1.056 210 V HN 0.570 nan 8.190 nan 0.000 0.436 211 D N 0.652 121.077 120.400 0.042 0.000 2.313 211 D HA 0.383 5.001 4.640 -0.036 0.000 0.247 211 D C 0.650 176.868 176.300 -0.136 0.000 1.094 211 D CA -0.040 53.929 54.000 -0.052 0.000 0.925 211 D CB 2.092 42.846 40.800 -0.078 0.000 1.188 211 D HN 0.455 nan 8.370 nan 0.000 0.430 212 V N 1.179 120.948 119.914 -0.242 0.000 2.878 212 V HA -0.097 4.002 4.120 -0.036 0.000 0.250 212 V C 0.378 176.351 176.094 -0.203 0.000 1.075 212 V CA 0.843 62.916 62.300 -0.378 0.000 1.096 212 V CB -0.209 31.477 31.823 -0.230 0.000 0.724 212 V HN 0.532 nan 8.190 nan 0.000 0.467 213 D N 0.877 121.047 120.400 -0.383 0.000 2.934 213 D HA 0.147 4.766 4.640 -0.036 0.000 0.237 213 D C 0.057 176.098 176.300 -0.432 0.000 1.158 213 D CA 0.170 53.650 54.000 -0.868 0.000 0.971 213 D CB -0.068 40.041 40.800 -1.151 0.000 1.123 213 D HN 0.266 nan 8.370 nan 0.000 0.467 214 M N 0.575 120.078 119.600 -0.162 0.000 2.622 214 M HA 0.374 4.833 4.480 -0.036 0.000 0.276 214 M C -0.646 175.661 176.300 0.010 0.000 1.265 214 M CA -0.531 54.625 55.300 -0.240 0.000 0.850 214 M CB 2.623 34.864 32.600 -0.597 0.000 1.720 214 M HN 0.205 nan 8.290 nan 0.000 0.465 215 E N 0.441 120.564 120.200 -0.128 0.000 2.356 215 E HA 0.689 5.018 4.350 -0.036 0.000 0.275 215 E C -1.770 174.847 176.600 0.029 0.000 0.904 215 E CA -0.679 55.752 56.400 0.052 0.000 0.757 215 E CB 1.952 31.713 29.700 0.100 0.000 1.232 215 E HN 0.326 nan 8.360 nan 0.000 0.442 216 F N 1.258 121.339 119.950 0.219 0.000 2.396 216 F HA 0.394 4.901 4.527 -0.034 0.000 0.343 216 F C 1.450 177.277 175.800 0.046 0.000 1.104 216 F CA -0.418 57.699 58.000 0.195 0.000 1.161 216 F CB 1.276 40.375 39.000 0.165 0.000 1.146 216 F HN 0.479 nan 8.300 nan 0.000 0.522 217 R N 0.005 120.494 120.500 -0.018 0.000 2.394 217 R HA 0.180 4.499 4.340 -0.036 0.000 0.220 217 R C -0.442 175.505 176.300 -0.589 0.000 0.887 217 R CA 0.027 56.005 56.100 -0.202 0.000 1.034 217 R CB 0.524 30.766 30.300 -0.096 0.000 1.179 217 R HN 0.543 nan 8.270 nan 0.000 0.561 218 D N -1.169 118.871 120.400 -0.599 0.000 2.692 218 D HA 0.026 4.645 4.640 -0.036 0.000 0.303 218 D C -1.417 174.824 176.300 -0.098 0.000 1.278 218 D CA -0.843 52.921 54.000 -0.394 0.000 0.852 218 D CB 0.998 41.727 40.800 -0.119 0.000 1.375 218 D HN -0.020 nan 8.370 nan 0.000 0.453 219 H N -0.115 118.971 119.070 0.026 0.000 3.125 219 H HA 0.333 4.867 4.556 -0.037 0.000 0.310 219 H C -0.852 174.547 175.328 0.119 0.000 0.980 219 H CA 0.707 56.828 56.048 0.122 0.000 1.422 219 H CB 0.253 30.092 29.762 0.128 0.000 1.432 219 H HN -0.082 nan 8.280 nan 0.000 0.577 220 V N 6.213 125.957 119.914 -0.282 0.000 2.419 220 V HA 0.525 4.623 4.120 -0.036 0.000 0.287 220 V C 0.636 176.406 176.094 -0.539 0.000 1.017 220 V CA 0.200 62.450 62.300 -0.084 0.000 0.844 220 V CB 1.211 33.272 31.823 0.397 0.000 1.011 220 V HN 1.048 nan 8.190 nan 0.000 0.429 221 G N 2.209 110.656 108.800 -0.590 0.000 3.166 221 G HA2 0.519 4.458 3.960 -0.036 0.000 0.267 221 G HA3 0.519 4.458 3.960 -0.036 0.000 0.267 221 G C 0.767 175.325 174.900 -0.570 0.000 1.256 221 G CA 0.223 44.954 45.100 -0.616 0.000 0.859 221 G HN 0.795 nan 8.290 nan 0.000 0.590 222 V N -0.417 119.116 119.914 -0.636 0.000 3.241 222 V HA -0.003 4.095 4.120 -0.036 0.000 0.269 222 V C 2.243 177.796 176.094 -0.902 0.000 1.151 222 V CA 2.141 63.836 62.300 -1.009 0.000 1.158 222 V CB -0.576 30.434 31.823 -1.355 0.000 0.764 222 V HN 0.743 nan 8.190 nan 0.000 0.508 223 E N 2.961 122.771 120.200 -0.651 0.000 2.267 223 E HA -0.272 4.057 4.350 -0.036 0.000 0.197 223 E C 1.999 178.182 176.600 -0.695 0.000 0.998 223 E CA 2.252 58.227 56.400 -0.708 0.000 0.830 223 E CB -0.685 28.259 29.700 -1.261 0.000 0.751 223 E HN 0.877 nan 8.360 nan 0.000 0.491 224 I N -1.407 118.700 120.570 -0.772 0.000 3.251 224 I HA 0.132 4.281 4.170 -0.036 0.000 0.277 224 I C 0.850 176.466 176.117 -0.834 0.000 1.268 224 I CA -0.184 60.552 61.300 -0.939 0.000 1.449 224 I CB -0.103 37.206 38.000 -1.151 0.000 1.083 224 I HN -0.151 nan 8.210 nan 0.000 0.464 225 L N 1.852 122.624 121.223 -0.750 0.000 2.397 225 L HA 0.464 4.783 4.340 -0.036 0.000 0.271 225 L C 0.227 176.925 176.870 -0.287 0.000 1.148 225 L CA 0.227 54.645 54.840 -0.704 0.000 0.825 225 L CB 1.061 42.337 42.059 -1.305 0.000 1.117 225 L HN 0.216 nan 8.230 nan 0.000 0.456 226 T N 1.589 116.130 114.554 -0.021 0.000 2.800 226 T HA 0.199 4.528 4.350 -0.036 0.000 0.327 226 T C -2.387 172.542 174.700 0.382 0.000 1.838 226 T CA -0.668 61.561 62.100 0.214 0.000 1.024 226 T CB 1.410 70.358 68.868 0.133 0.000 1.755 226 T HN 0.208 nan 8.240 nan 0.000 0.507 227 P HA 0.108 nan 4.420 nan 0.000 0.216 227 P C -0.207 177.221 177.300 0.213 0.000 1.153 227 P CA 0.787 64.036 63.100 0.248 0.000 0.858 227 P CB 0.175 31.976 31.700 0.168 0.000 0.789 228 L N -1.296 120.051 121.223 0.207 0.000 2.562 228 L HA 0.494 4.813 4.340 -0.036 0.000 0.266 228 L C -1.468 175.513 176.870 0.185 0.000 0.949 228 L CA -1.209 53.715 54.840 0.141 0.000 0.879 228 L CB 0.961 43.085 42.059 0.107 0.000 1.278 228 L HN -0.147 nan 8.230 nan 0.000 0.404 229 F N 2.443 122.420 119.950 0.044 0.000 2.576 229 F HA 1.031 5.535 4.527 -0.038 0.000 0.313 229 F C 0.016 175.795 175.800 -0.035 0.000 1.078 229 F CA -0.471 57.517 58.000 -0.020 0.000 0.921 229 F CB 1.637 40.574 39.000 -0.105 0.000 1.232 229 F HN 0.618 nan 8.300 nan 0.000 0.459 230 G N 0.194 109.045 108.800 0.086 0.000 2.685 230 G HA2 0.623 4.562 3.960 -0.036 0.000 0.298 230 G HA3 0.623 4.562 3.960 -0.036 0.000 0.298 230 G C -1.765 173.274 174.900 0.231 0.000 1.277 230 G CA -1.128 43.984 45.100 0.021 0.000 0.986 230 G HN 0.756 nan 8.290 nan 0.000 0.487 231 T N 0.994 115.714 114.554 0.276 0.000 2.824 231 T HA 0.401 4.730 4.350 -0.036 0.000 0.282 231 T C 0.169 174.998 174.700 0.215 0.000 0.993 231 T CA -0.334 61.855 62.100 0.149 0.000 0.967 231 T CB 1.288 70.205 68.868 0.082 0.000 0.960 231 T HN 0.349 nan 8.240 nan 0.000 0.441 232 L N 3.545 124.806 121.223 0.064 0.000 2.534 232 L HA 0.132 4.451 4.340 -0.036 0.000 0.271 232 L C 0.950 177.948 176.870 0.213 0.000 1.178 232 L CA -0.272 54.605 54.840 0.062 0.000 0.907 232 L CB -0.171 41.866 42.059 -0.036 0.000 1.164 232 L HN 0.713 nan 8.230 nan 0.000 0.482 233 H N 6.413 125.597 119.070 0.190 0.000 2.964 233 H HA 0.021 4.558 4.556 -0.032 0.000 0.328 233 H C -1.357 174.155 175.328 0.307 0.000 1.030 233 H CA -1.060 55.148 56.048 0.267 0.000 1.445 233 H CB 1.095 31.117 29.762 0.433 0.000 1.449 233 H HN 0.369 nan 8.280 nan 0.000 0.581 234 P HA -0.098 nan 4.420 nan 0.000 0.222 234 P C 1.148 178.594 177.300 0.243 0.000 1.147 234 P CA 1.468 64.740 63.100 0.287 0.000 0.790 234 P CB 0.164 31.724 31.700 -0.234 0.000 0.780 235 G N -1.806 107.150 108.800 0.259 0.000 2.623 235 G HA2 -0.060 3.878 3.960 -0.036 0.000 0.214 235 G HA3 -0.060 3.878 3.960 -0.036 0.000 0.214 235 G C 0.672 175.107 174.900 -0.775 0.000 1.138 235 G CA 0.128 44.977 45.100 -0.418 0.000 0.794 235 G HN 0.238 nan 8.290 nan 0.000 0.535 236 F N -1.090 118.904 119.950 0.073 0.000 2.899 236 F HA 0.195 4.686 4.527 -0.059 0.000 0.337 236 F C 1.579 177.470 175.800 0.152 0.000 1.129 236 F CA -1.209 56.800 58.000 0.015 0.000 1.128 236 F CB 0.026 38.958 39.000 -0.113 0.000 1.154 236 F HN 0.203 nan 8.300 nan 0.000 0.531 237 Y N -0.754 119.752 120.300 0.343 0.000 2.333 237 Y HA 0.122 4.700 4.550 0.047 0.000 0.290 237 Y C 1.874 177.984 175.900 0.349 0.000 1.144 237 Y CA 1.257 59.568 58.100 0.352 0.000 1.228 237 Y CB -1.129 37.526 38.460 0.325 0.000 0.985 237 Y HN 0.007 nan 8.280 nan 0.000 0.542 238 G N -0.041 108.619 108.800 -0.233 0.000 3.042 238 G HA2 0.131 4.070 3.960 -0.036 0.000 0.212 238 G HA3 0.131 4.070 3.960 -0.036 0.000 0.212 238 G C -0.005 174.915 174.900 0.034 0.000 1.166 238 G CA -0.109 44.949 45.100 -0.070 0.000 0.767 238 G HN 0.280 nan 8.290 nan 0.000 0.546 239 S N 0.274 116.058 115.700 0.140 0.000 2.601 239 S HA 0.485 4.933 4.470 -0.036 0.000 0.271 239 S C 0.488 175.059 174.600 -0.048 0.000 1.305 239 S CA -0.394 57.870 58.200 0.107 0.000 1.022 239 S CB 1.523 64.889 63.200 0.278 0.000 0.940 239 S HN 0.191 nan 8.310 nan 0.000 0.525 240 S N 1.110 116.690 115.700 -0.199 0.000 2.592 240 S HA 0.113 4.562 4.470 -0.036 0.000 0.271 240 S C 1.655 175.783 174.600 -0.786 0.000 1.326 240 S CA -0.753 57.241 58.200 -0.344 0.000 1.024 240 S CB 0.692 63.770 63.200 -0.204 0.000 0.921 240 S HN 0.749 nan 8.310 nan 0.000 0.527 241 R N 2.177 122.167 120.500 -0.850 0.000 2.127 241 R HA -0.129 4.189 4.340 -0.036 0.000 0.238 241 R C 1.592 177.478 176.300 -0.690 0.000 1.134 241 R CA 1.636 57.032 56.100 -1.173 0.000 0.975 241 R CB -0.547 29.497 30.300 -0.426 0.000 0.865 241 R HN 0.718 nan 8.270 nan 0.000 0.447 242 E N 1.618 121.587 120.200 -0.386 0.000 2.265 242 E HA -0.149 4.179 4.350 -0.036 0.000 0.196 242 E C 1.586 178.058 176.600 -0.213 0.000 0.996 242 E CA 1.448 57.720 56.400 -0.213 0.000 0.832 242 E CB -0.079 29.542 29.700 -0.132 0.000 0.756 242 E HN 0.534 nan 8.360 nan 0.000 0.491 243 A N 0.863 123.504 122.820 -0.299 0.000 2.178 243 A HA 0.196 4.495 4.320 -0.036 0.000 0.211 243 A C 0.865 178.321 177.584 -0.214 0.000 1.157 243 A CA -0.540 51.383 52.037 -0.191 0.000 0.780 243 A CB -0.461 18.469 19.000 -0.117 0.000 0.828 243 A HN 0.193 nan 8.150 nan 0.000 0.476 244 F N 1.265 120.944 119.950 -0.452 0.000 2.607 244 F HA 0.040 4.539 4.527 -0.046 0.000 0.374 244 F C 1.601 176.919 175.800 -0.804 0.000 1.104 244 F CA 0.407 57.886 58.000 -0.868 0.000 1.296 244 F CB 0.760 39.075 39.000 -1.141 0.000 1.085 244 F HN 0.169 nan 8.300 nan 0.000 0.584 245 T N 1.098 115.107 114.554 -0.909 0.000 3.624 245 T HA 0.166 4.494 4.350 -0.036 0.000 0.231 245 T C -0.077 174.614 174.700 -0.014 0.000 0.865 245 T CA -0.366 61.486 62.100 -0.414 0.000 0.926 245 T CB -1.257 67.400 68.868 -0.351 0.000 1.189 245 T HN 0.352 nan 8.240 nan 0.000 0.640 246 Y N 0.937 121.292 120.300 0.091 0.000 2.511 246 Y HA 0.156 4.695 4.550 -0.019 0.000 0.347 246 Y C 1.201 177.176 175.900 0.125 0.000 1.257 246 Y CA -1.154 57.059 58.100 0.188 0.000 1.469 246 Y CB 0.429 38.973 38.460 0.140 0.000 1.353 246 Y HN 0.261 nan 8.280 nan 0.000 0.617 247 E N 1.579 121.940 120.200 0.269 0.000 2.417 247 E HA -0.012 4.316 4.350 -0.036 0.000 0.261 247 E C -0.029 176.703 176.600 0.219 0.000 1.000 247 E CA 0.066 56.559 56.400 0.156 0.000 0.919 247 E CB 0.515 30.248 29.700 0.054 0.000 0.955 247 E HN 0.385 nan 8.360 nan 0.000 0.455 248 R N 3.662 124.290 120.500 0.213 0.000 2.437 248 R HA 0.200 4.518 4.340 -0.036 0.000 0.257 248 R C -0.086 176.379 176.300 0.275 0.000 0.927 248 R CA -0.030 56.248 56.100 0.297 0.000 1.078 248 R CB 0.149 30.558 30.300 0.181 0.000 1.161 248 R HN 0.395 nan 8.270 nan 0.000 0.529 249 R N 1.428 122.004 120.500 0.127 0.000 2.202 249 R HA 0.192 4.511 4.340 -0.036 0.000 0.334 249 R C -1.732 174.401 176.300 -0.278 0.000 1.036 249 R CA -1.681 54.379 56.100 -0.067 0.000 0.878 249 R CB 0.917 31.192 30.300 -0.042 0.000 1.067 249 R HN -0.186 nan 8.270 nan 0.000 0.457 250 P HA -0.149 nan 4.420 nan 0.000 0.223 250 P C 0.411 177.499 177.300 -0.353 0.000 1.144 250 P CA 0.975 63.490 63.100 -0.974 0.000 0.783 250 P CB 0.372 31.582 31.700 -0.816 0.000 0.771 251 Q N -1.139 118.538 119.800 -0.204 0.000 2.436 251 Q HA 0.022 4.341 4.340 -0.036 0.000 0.209 251 Q C 0.941 176.920 176.000 -0.036 0.000 0.965 251 Q CA 0.562 56.308 55.803 -0.094 0.000 0.910 251 Q CB -0.460 28.237 28.738 -0.068 0.000 0.980 251 Q HN 0.111 nan 8.270 nan 0.000 0.491 252 S N -0.299 115.392 115.700 -0.016 0.000 2.541 252 S HA 0.100 4.548 4.470 -0.036 0.000 0.283 252 S C 0.816 175.463 174.600 0.077 0.000 1.196 252 S CA -0.681 57.544 58.200 0.042 0.000 1.062 252 S CB 0.852 64.075 63.200 0.038 0.000 1.009 252 S HN 0.067 nan 8.310 nan 0.000 0.502 253 Q N 2.900 122.763 119.800 0.104 0.000 2.297 253 Q HA -0.061 4.258 4.340 -0.036 0.000 0.208 253 Q C 1.880 177.928 176.000 0.081 0.000 0.981 253 Q CA 1.538 57.411 55.803 0.118 0.000 0.876 253 Q CB -0.658 28.179 28.738 0.164 0.000 0.921 253 Q HN 0.802 nan 8.270 nan 0.000 0.446 254 A N -0.298 122.499 122.820 -0.038 0.000 2.251 254 A HA -0.038 4.260 4.320 -0.036 0.000 0.209 254 A C 0.393 177.946 177.584 -0.052 0.000 1.187 254 A CA -0.458 51.465 52.037 -0.190 0.000 0.823 254 A CB -0.494 18.147 19.000 -0.599 0.000 0.846 254 A HN 0.287 nan 8.150 nan 0.000 0.486 255 Y N 0.956 121.205 120.300 -0.086 0.000 2.805 255 Y HA 0.238 4.767 4.550 -0.034 0.000 0.331 255 Y C -0.323 175.532 175.900 -0.074 0.000 1.241 255 Y CA -0.067 58.000 58.100 -0.054 0.000 1.546 255 Y CB -0.114 38.327 38.460 -0.031 0.000 1.248 255 Y HN 0.224 nan 8.280 nan 0.000 0.559 256 I N 9.452 129.694 120.570 -0.547 0.000 2.478 256 I HA 0.303 4.452 4.170 -0.036 0.000 0.287 256 I C -2.356 173.377 176.117 -0.640 0.000 1.042 256 I CA -2.288 58.622 61.300 -0.649 0.000 1.067 256 I CB 1.995 39.659 38.000 -0.561 0.000 1.233 256 I HN 0.504 nan 8.210 nan 0.000 0.431 257 P HA 0.084 nan 4.420 nan 0.000 0.270 257 P C 0.340 177.602 177.300 -0.063 0.000 1.223 257 P CA -0.403 62.520 63.100 -0.295 0.000 0.785 257 P CB 0.695 32.283 31.700 -0.187 0.000 0.923 258 K N 1.279 121.686 120.400 0.012 0.000 2.360 258 K HA -0.122 4.176 4.320 -0.036 0.000 0.201 258 K C 0.673 177.274 176.600 0.001 0.000 1.046 258 K CA 1.417 57.718 56.287 0.023 0.000 0.945 258 K CB -0.503 32.006 32.500 0.016 0.000 0.750 258 K HN 0.603 nan 8.250 nan 0.000 0.464 259 D N -0.173 120.223 120.400 -0.007 0.000 2.340 259 D HA 0.032 4.651 4.640 -0.036 0.000 0.217 259 D C 0.004 176.298 176.300 -0.010 0.000 1.081 259 D CA -0.035 53.957 54.000 -0.013 0.000 0.842 259 D CB 0.072 40.864 40.800 -0.013 0.000 0.934 259 D HN 0.082 nan 8.370 nan 0.000 0.511 260 E N -0.366 119.835 120.200 0.001 0.000 2.263 260 E HA 0.657 4.986 4.350 -0.036 0.000 0.264 260 E C -0.279 176.394 176.600 0.123 0.000 0.923 260 E CA -1.203 55.199 56.400 0.003 0.000 0.802 260 E CB 2.132 31.782 29.700 -0.083 0.000 1.228 260 E HN 0.187 nan 8.360 nan 0.000 0.417 261 G N 1.496 110.368 108.800 0.121 0.000 2.764 261 G HA2 -0.089 3.850 3.960 -0.036 0.000 0.678 261 G HA3 -0.089 3.850 3.960 -0.036 0.000 0.678 261 G C -0.571 174.471 174.900 0.236 0.000 1.341 261 G CA -0.692 44.593 45.100 0.309 0.000 0.836 261 G HN 0.517 nan 8.290 nan 0.000 0.632 262 D N 0.160 120.670 120.400 0.183 0.000 2.414 262 D HA 0.254 4.872 4.640 -0.036 0.000 0.237 262 D C 0.697 176.795 176.300 -0.335 0.000 0.975 262 D CA 1.289 55.216 54.000 -0.122 0.000 0.917 262 D CB 0.353 41.152 40.800 -0.001 0.000 1.061 262 D HN 0.340 nan 8.370 nan 0.000 0.480 263 F N -1.247 118.828 119.950 0.210 0.000 2.643 263 F HA 0.324 4.821 4.527 -0.049 0.000 0.314 263 F C -0.943 174.460 175.800 -0.661 0.000 1.096 263 F CA -1.375 56.514 58.000 -0.185 0.000 0.953 263 F CB 1.778 40.480 39.000 -0.497 0.000 1.345 263 F HN -0.292 nan 8.300 nan 0.000 0.468 264 Y N 1.970 121.689 120.300 -0.968 0.000 2.385 264 Y HA 0.468 5.000 4.550 -0.030 0.000 0.341 264 Y C -1.261 174.445 175.900 -0.322 0.000 0.965 264 Y CA -1.088 56.502 58.100 -0.849 0.000 1.180 264 Y CB 0.199 37.873 38.460 -1.309 0.000 1.139 264 Y HN 0.367 nan 8.280 nan 0.000 0.502 265 Y N 5.714 125.798 120.300 -0.361 0.000 2.320 265 Y HA 0.349 4.885 4.550 -0.023 0.000 0.324 265 Y C 0.321 176.101 175.900 -0.199 0.000 1.190 265 Y CA -0.810 57.203 58.100 -0.145 0.000 1.215 265 Y CB 1.159 39.578 38.460 -0.068 0.000 1.221 265 Y HN 0.543 nan 8.280 nan 0.000 0.486 266 M N 1.615 121.327 119.600 0.186 0.000 2.233 266 M HA 0.354 4.812 4.480 -0.036 0.000 0.355 266 M C 1.164 177.571 176.300 0.178 0.000 1.191 266 M CA 0.013 55.404 55.300 0.151 0.000 1.101 266 M CB 1.145 33.741 32.600 -0.007 0.000 1.592 266 M HN 0.959 nan 8.290 nan 0.000 0.461 267 G N 2.238 111.131 108.800 0.154 0.000 2.559 267 G HA2 -0.073 3.866 3.960 -0.036 0.000 0.216 267 G HA3 -0.073 3.866 3.960 -0.036 0.000 0.216 267 G C 0.955 176.040 174.900 0.307 0.000 1.126 267 G CA 0.785 46.014 45.100 0.215 0.000 0.778 267 G HN 0.854 nan 8.290 nan 0.000 0.543 268 A N -0.645 122.311 122.820 0.227 0.000 2.235 268 A HA 0.522 4.820 4.320 -0.036 0.000 0.208 268 A C 0.325 178.107 177.584 0.330 0.000 1.172 268 A CA -0.010 52.146 52.037 0.198 0.000 0.786 268 A CB -0.171 18.880 19.000 0.084 0.000 0.804 268 A HN 0.433 nan 8.150 nan 0.000 0.479 269 F N 0.337 120.426 119.950 0.232 0.000 3.395 269 F HA 0.438 4.944 4.527 -0.036 0.000 0.382 269 F C -1.323 174.634 175.800 0.262 0.000 1.264 269 F CA -1.507 56.630 58.000 0.228 0.000 1.277 269 F CB 0.757 39.958 39.000 0.335 0.000 1.780 269 F HN 0.184 nan 8.300 nan 0.000 0.691 270 F N 2.944 123.086 119.950 0.320 0.000 2.692 270 F HA 1.047 5.551 4.527 -0.037 0.000 0.320 270 F C -0.334 175.103 175.800 -0.605 0.000 1.123 270 F CA -0.650 57.205 58.000 -0.241 0.000 0.961 270 F CB 1.653 40.515 39.000 -0.231 0.000 1.383 270 F HN 0.499 nan 8.300 nan 0.000 0.483 271 G N -0.991 107.120 108.800 -1.148 0.000 2.335 271 G HA2 0.659 4.598 3.960 -0.036 0.000 0.291 271 G HA3 0.659 4.598 3.960 -0.036 0.000 0.291 271 G C -0.836 173.718 174.900 -0.576 0.000 1.261 271 G CA 0.047 44.657 45.100 -0.818 0.000 0.871 271 G HN 2.114 nan 8.290 nan 0.000 0.491 272 G N -1.322 107.471 108.800 -0.012 0.000 2.350 272 G HA2 0.589 4.528 3.960 -0.036 0.000 0.276 272 G HA3 0.589 4.528 3.960 -0.036 0.000 0.276 272 G C 0.108 175.209 174.900 0.335 0.000 1.313 272 G CA 0.772 46.015 45.100 0.238 0.000 0.903 272 G HN 2.192 nan 8.290 nan 0.000 0.490 273 S N -0.631 115.210 115.700 0.235 0.000 2.584 273 S HA 0.372 4.821 4.470 -0.036 0.000 0.270 273 S C 1.658 176.244 174.600 -0.024 0.000 1.346 273 S CA 0.288 58.472 58.200 -0.028 0.000 1.018 273 S CB 1.448 64.595 63.200 -0.089 0.000 0.899 273 S HN 1.446 nan 8.310 nan 0.000 0.542 274 V N 1.995 121.864 119.914 -0.076 0.000 2.282 274 V HA -0.250 3.848 4.120 -0.036 0.000 0.249 274 V C 2.941 179.032 176.094 -0.005 0.000 1.057 274 V CA 2.471 64.754 62.300 -0.028 0.000 1.032 274 V CB -1.323 30.499 31.823 -0.001 0.000 0.645 274 V HN 1.032 nan 8.190 nan 0.000 0.447 275 Q N -0.478 119.314 119.800 -0.013 0.000 2.096 275 Q HA -0.249 4.070 4.340 -0.036 0.000 0.204 275 Q C 2.257 178.256 176.000 -0.001 0.000 0.982 275 Q CA 1.852 57.654 55.803 -0.002 0.000 0.850 275 Q CB -0.055 28.682 28.738 -0.002 0.000 0.901 275 Q HN 0.604 nan 8.270 nan 0.000 0.422 276 E N -0.356 119.849 120.200 0.008 0.000 2.152 276 E HA -0.094 4.234 4.350 -0.036 0.000 0.192 276 E C 2.107 178.692 176.600 -0.025 0.000 0.983 276 E CA 0.806 57.214 56.400 0.014 0.000 0.818 276 E CB 0.017 29.748 29.700 0.052 0.000 0.758 276 E HN 0.251 nan 8.360 nan 0.000 0.467 277 V N 1.400 121.303 119.914 -0.018 0.000 2.453 277 V HA -0.235 3.864 4.120 -0.036 0.000 0.247 277 V C 2.335 178.400 176.094 -0.048 0.000 1.048 277 V CA 1.538 63.823 62.300 -0.025 0.000 1.049 277 V CB -0.423 31.393 31.823 -0.011 0.000 0.672 277 V HN 0.230 nan 8.190 nan 0.000 0.457 278 Q N -0.402 119.382 119.800 -0.026 0.000 2.119 278 Q HA -0.179 4.139 4.340 -0.036 0.000 0.201 278 Q C 2.492 178.439 176.000 -0.087 0.000 0.972 278 Q CA 1.461 57.247 55.803 -0.029 0.000 0.847 278 Q CB -0.185 28.558 28.738 0.007 0.000 0.903 278 Q HN 0.565 nan 8.270 nan 0.000 0.433 279 R N 0.363 120.806 120.500 -0.094 0.000 2.081 279 R HA -0.129 4.189 4.340 -0.036 0.000 0.235 279 R C 2.365 178.472 176.300 -0.322 0.000 1.131 279 R CA 1.154 57.180 56.100 -0.123 0.000 0.960 279 R CB -0.382 29.891 30.300 -0.044 0.000 0.856 279 R HN 0.260 nan 8.270 nan 0.000 0.436 280 L N 0.766 121.688 121.223 -0.502 0.000 2.027 280 L HA -0.174 4.145 4.340 -0.036 0.000 0.206 280 L C 2.408 178.872 176.870 -0.677 0.000 1.074 280 L CA 2.082 56.270 54.840 -1.086 0.000 0.745 280 L CB -0.499 41.055 42.059 -0.841 0.000 0.898 280 L HN 0.320 nan 8.230 nan 0.000 0.433 281 T N -2.857 111.489 114.554 -0.347 0.000 2.821 281 T HA -0.229 4.099 4.350 -0.036 0.000 0.267 281 T C 2.008 176.607 174.700 -0.167 0.000 1.046 281 T CA 1.179 63.150 62.100 -0.215 0.000 1.139 281 T CB -0.461 68.356 68.868 -0.086 0.000 0.871 281 T HN 0.372 nan 8.240 nan 0.000 0.454 282 R N 1.377 121.786 120.500 -0.151 0.000 2.073 282 R HA 0.021 4.340 4.340 -0.036 0.000 0.234 282 R C 2.740 178.979 176.300 -0.102 0.000 1.134 282 R CA 1.477 57.523 56.100 -0.089 0.000 0.952 282 R CB -0.791 29.461 30.300 -0.081 0.000 0.850 282 R HN 0.481 nan 8.270 nan 0.000 0.433 283 A N 0.222 122.945 122.820 -0.162 0.000 1.902 283 A HA -0.166 4.132 4.320 -0.036 0.000 0.217 283 A C 2.470 179.995 177.584 -0.099 0.000 1.181 283 A CA 1.546 53.525 52.037 -0.096 0.000 0.623 283 A CB -0.853 18.140 19.000 -0.011 0.000 0.818 283 A HN 0.598 nan 8.150 nan 0.000 0.443 284 C N -1.740 117.454 119.300 -0.177 0.000 2.446 284 C HA -0.054 4.385 4.460 -0.036 0.000 0.277 284 C C 2.643 177.529 174.990 -0.172 0.000 1.275 284 C CA 1.224 60.150 59.018 -0.153 0.000 1.727 284 C CB -1.416 26.210 27.740 -0.190 0.000 2.010 284 C HN 0.829 nan 8.230 nan 0.000 0.486 285 H N 1.146 120.077 119.070 -0.231 0.000 2.321 285 H HA -0.118 4.416 4.556 -0.036 0.000 0.300 285 H C 2.211 177.417 175.328 -0.202 0.000 1.087 285 H CA 1.924 57.837 56.048 -0.224 0.000 1.319 285 H CB -0.448 29.193 29.762 -0.202 0.000 1.379 285 H HN 0.522 nan 8.280 nan 0.000 0.501 286 Q N -0.380 119.242 119.800 -0.296 0.000 2.084 286 Q HA -0.119 4.200 4.340 -0.036 0.000 0.202 286 Q C 2.522 178.389 176.000 -0.222 0.000 0.978 286 Q CA 1.310 56.930 55.803 -0.306 0.000 0.844 286 Q CB -0.193 28.438 28.738 -0.177 0.000 0.898 286 Q HN 0.605 nan 8.270 nan 0.000 0.426 287 A N 0.719 123.441 122.820 -0.164 0.000 1.930 287 A HA -0.161 4.138 4.320 -0.036 0.000 0.217 287 A C 2.041 179.503 177.584 -0.204 0.000 1.175 287 A CA 1.263 53.241 52.037 -0.098 0.000 0.627 287 A CB -0.432 18.599 19.000 0.051 0.000 0.815 287 A HN 0.281 nan 8.150 nan 0.000 0.443 288 M N -1.242 118.103 119.600 -0.425 0.000 2.175 288 M HA -0.095 4.363 4.480 -0.036 0.000 0.264 288 M C 2.327 178.505 176.300 -0.205 0.000 1.063 288 M CA 1.424 56.488 55.300 -0.392 0.000 1.119 288 M CB -0.394 31.976 32.600 -0.383 0.000 1.377 288 M HN 0.416 nan 8.290 nan 0.000 0.415 289 M N -0.636 118.819 119.600 -0.242 0.000 2.132 289 M HA -0.166 4.292 4.480 -0.036 0.000 0.263 289 M C 2.155 178.370 176.300 -0.141 0.000 1.065 289 M CA 1.201 56.373 55.300 -0.214 0.000 1.122 289 M CB -0.448 31.966 32.600 -0.310 0.000 1.365 289 M HN 0.118 nan 8.290 nan 0.000 0.411 290 V N 0.530 120.373 119.914 -0.119 0.000 2.295 290 V HA -0.286 3.813 4.120 -0.036 0.000 0.246 290 V C 1.733 177.807 176.094 -0.033 0.000 1.049 290 V CA 2.027 64.288 62.300 -0.065 0.000 1.024 290 V CB -0.732 31.067 31.823 -0.041 0.000 0.648 290 V HN 0.379 nan 8.190 nan 0.000 0.447 291 D N -0.443 119.953 120.400 -0.007 0.000 2.123 291 D HA -0.187 4.432 4.640 -0.036 0.000 0.196 291 D C 2.385 178.685 176.300 0.001 0.000 0.992 291 D CA 1.295 55.315 54.000 0.032 0.000 0.833 291 D CB -0.241 40.627 40.800 0.113 0.000 0.954 291 D HN 0.509 nan 8.370 nan 0.000 0.455 292 Q N -0.047 119.727 119.800 -0.043 0.000 2.061 292 Q HA -0.114 4.205 4.340 -0.036 0.000 0.204 292 Q C 2.224 178.186 176.000 -0.063 0.000 0.984 292 Q CA 1.439 57.197 55.803 -0.076 0.000 0.846 292 Q CB -0.187 28.468 28.738 -0.140 0.000 0.902 292 Q HN 0.254 nan 8.270 nan 0.000 0.421 293 A N 1.307 124.090 122.820 -0.062 0.000 2.019 293 A HA -0.182 4.116 4.320 -0.036 0.000 0.219 293 A C 1.326 178.892 177.584 -0.030 0.000 1.164 293 A CA 1.537 53.545 52.037 -0.049 0.000 0.644 293 A CB -0.511 18.457 19.000 -0.052 0.000 0.805 293 A HN 0.427 nan 8.150 nan 0.000 0.449 294 N N -0.852 117.836 118.700 -0.020 0.000 2.314 294 N HA 0.311 5.030 4.740 -0.036 0.000 0.200 294 N C 0.712 176.222 175.510 0.001 0.000 1.135 294 N CA 0.267 53.311 53.050 -0.009 0.000 0.835 294 N CB 0.191 38.674 38.487 -0.006 0.000 0.989 294 N HN 0.547 nan 8.380 nan 0.000 0.478 295 G N 1.879 110.681 108.800 0.003 0.000 2.295 295 G HA2 -0.280 3.659 3.960 -0.036 0.000 0.287 295 G HA3 -0.280 3.659 3.960 -0.036 0.000 0.287 295 G C -0.216 174.712 174.900 0.046 0.000 1.055 295 G CA 0.277 45.391 45.100 0.023 0.000 0.922 295 G HN 0.428 nan 8.290 nan 0.000 0.503 296 I N -1.164 119.439 120.570 0.054 0.000 2.686 296 I HA 0.714 4.862 4.170 -0.036 0.000 0.295 296 I C -1.062 175.126 176.117 0.118 0.000 1.114 296 I CA -1.350 59.994 61.300 0.073 0.000 1.038 296 I CB 2.060 40.086 38.000 0.043 0.000 1.238 296 I HN 0.075 nan 8.210 nan 0.000 0.420 297 E N 5.900 126.189 120.200 0.148 0.000 2.191 297 E HA 0.656 4.984 4.350 -0.036 0.000 0.263 297 E C -0.785 175.869 176.600 0.090 0.000 0.881 297 E CA -0.548 55.977 56.400 0.208 0.000 0.757 297 E CB 1.844 31.776 29.700 0.385 0.000 1.147 297 E HN 0.695 nan 8.360 nan 0.000 0.414 298 A N 3.750 126.631 122.820 0.101 0.000 2.531 298 A HA 0.043 4.342 4.320 -0.036 0.000 0.236 298 A C 1.404 178.863 177.584 -0.209 0.000 1.062 298 A CA 0.326 52.348 52.037 -0.026 0.000 0.760 298 A CB 0.534 19.507 19.000 -0.046 0.000 0.995 298 A HN 0.817 nan 8.150 nan 0.000 0.501 299 V N 1.630 121.406 119.914 -0.229 0.000 2.380 299 V HA -0.204 3.894 4.120 -0.036 0.000 0.251 299 V C 1.073 176.645 176.094 -0.871 0.000 1.063 299 V CA 2.129 64.149 62.300 -0.467 0.000 1.055 299 V CB -0.381 31.259 31.823 -0.306 0.000 0.657 299 V HN 0.867 nan 8.190 nan 0.000 0.455 300 W N -0.218 120.942 121.300 -0.234 0.000 2.357 300 W HA 0.418 5.059 4.660 -0.032 0.000 0.386 300 W C 0.993 177.473 176.519 -0.065 0.000 0.889 300 W CA -0.105 57.140 57.345 -0.166 0.000 2.425 300 W CB 0.037 29.550 29.460 0.089 0.000 1.244 300 W HN 0.419 nan 8.180 nan 0.000 0.646 301 H N -0.439 118.777 119.070 0.243 0.000 1.452 301 H HA -0.298 4.237 4.556 -0.035 0.000 0.090 301 H C 1.450 176.952 175.328 0.291 0.000 0.731 301 H CA 1.590 57.784 56.048 0.243 0.000 1.901 301 H CB -1.675 28.208 29.762 0.201 0.000 2.257 301 H HN 0.240 nan 8.280 nan 0.000 0.961 302 D N 1.358 121.967 120.400 0.349 0.000 2.310 302 D HA -0.097 4.522 4.640 -0.036 0.000 0.212 302 D C 1.619 178.022 176.300 0.173 0.000 0.965 302 D CA 1.736 55.869 54.000 0.222 0.000 0.879 302 D CB -0.520 40.318 40.800 0.063 0.000 0.921 302 D HN 0.684 nan 8.370 nan 0.000 0.510 303 E N 0.317 120.643 120.200 0.210 0.000 2.106 303 E HA -0.149 4.179 4.350 -0.036 0.000 0.192 303 E C 1.568 178.238 176.600 0.116 0.000 0.984 303 E CA 1.060 57.546 56.400 0.144 0.000 0.806 303 E CB 0.045 29.872 29.700 0.212 0.000 0.750 303 E HN 0.179 nan 8.360 nan 0.000 0.458 304 S N -0.307 115.499 115.700 0.177 0.000 2.368 304 S HA -0.152 4.297 4.470 -0.036 0.000 0.225 304 S C 1.582 176.136 174.600 -0.076 0.000 1.030 304 S CA 1.383 59.630 58.200 0.078 0.000 0.999 304 S CB -0.357 62.850 63.200 0.010 0.000 0.844 304 S HN 0.463 nan 8.310 nan 0.000 0.459 305 H N 0.628 119.723 119.070 0.042 0.000 2.357 305 H HA 0.069 4.604 4.556 -0.034 0.000 0.301 305 H C 2.066 177.370 175.328 -0.040 0.000 1.082 305 H CA 1.175 57.224 56.048 0.001 0.000 1.342 305 H CB -0.308 29.448 29.762 -0.011 0.000 1.389 305 H HN 0.173 nan 8.280 nan 0.000 0.511 306 L N 0.796 122.020 121.223 0.002 0.000 2.042 306 L HA -0.204 4.114 4.340 -0.036 0.000 0.210 306 L C 1.723 178.556 176.870 -0.061 0.000 1.076 306 L CA 1.714 56.468 54.840 -0.145 0.000 0.749 306 L CB -0.573 41.315 42.059 -0.285 0.000 0.893 306 L HN 0.275 nan 8.230 nan 0.000 0.432 307 N N -0.211 118.471 118.700 -0.029 0.000 2.166 307 N HA -0.228 4.491 4.740 -0.036 0.000 0.186 307 N C 1.860 177.336 175.510 -0.055 0.000 1.019 307 N CA 1.404 54.464 53.050 0.016 0.000 0.856 307 N CB -0.098 38.403 38.487 0.023 0.000 0.993 307 N HN 0.291 nan 8.380 nan 0.000 0.426 308 K N 0.841 121.194 120.400 -0.079 0.000 2.026 308 K HA -0.140 4.159 4.320 -0.036 0.000 0.208 308 K C 1.995 178.589 176.600 -0.011 0.000 1.048 308 K CA 1.059 57.287 56.287 -0.097 0.000 0.929 308 K CB -0.800 31.660 32.500 -0.065 0.000 0.713 308 K HN 0.174 nan 8.250 nan 0.000 0.439 309 Y N 0.627 120.894 120.300 -0.055 0.000 2.128 309 Y HA -0.122 4.406 4.550 -0.037 0.000 0.284 309 Y C 1.581 177.492 175.900 0.017 0.000 1.154 309 Y CA 1.884 59.984 58.100 0.001 0.000 1.149 309 Y CB -0.022 38.368 38.460 -0.116 0.000 0.976 309 Y HN 0.019 nan 8.280 nan 0.000 0.505 310 L N -0.576 120.660 121.223 0.021 0.000 2.376 310 L HA -0.125 4.194 4.340 -0.036 0.000 0.219 310 L C 2.153 178.971 176.870 -0.088 0.000 1.133 310 L CA 0.309 55.088 54.840 -0.101 0.000 0.816 310 L CB -0.410 41.442 42.059 -0.346 0.000 0.933 310 L HN 0.319 nan 8.230 nan 0.000 0.449 311 L N -0.158 121.021 121.223 -0.072 0.000 2.056 311 L HA -0.112 4.206 4.340 -0.036 0.000 0.207 311 L C 2.546 179.256 176.870 -0.267 0.000 1.078 311 L CA 1.722 56.480 54.840 -0.137 0.000 0.749 311 L CB -0.389 41.568 42.059 -0.169 0.000 0.901 311 L HN 0.093 nan 8.230 nan 0.000 0.433 312 R N -1.041 119.272 120.500 -0.312 0.000 2.246 312 R HA 0.159 4.478 4.340 -0.036 0.000 0.199 312 R C -0.124 175.700 176.300 -0.793 0.000 0.984 312 R CA 0.295 56.100 56.100 -0.492 0.000 1.015 312 R CB -0.559 29.450 30.300 -0.484 0.000 0.930 312 R HN 0.496 nan 8.270 nan 0.000 0.475 313 H N 0.477 119.243 119.070 -0.506 0.000 2.953 313 H HA 0.264 4.798 4.556 -0.036 0.000 0.290 313 H C -0.522 174.573 175.328 -0.389 0.000 1.113 313 H CA -0.698 55.058 56.048 -0.486 0.000 1.454 313 H CB 0.960 30.271 29.762 -0.751 0.000 1.525 313 H HN -0.383 nan 8.280 nan 0.000 0.505 314 K N 3.932 124.110 120.400 -0.370 0.000 2.412 314 K HA 0.129 4.428 4.320 -0.036 0.000 0.281 314 K C -2.337 174.169 176.600 -0.157 0.000 1.027 314 K CA -1.781 54.171 56.287 -0.558 0.000 0.989 314 K CB 0.329 32.048 32.500 -1.303 0.000 0.935 314 K HN 0.453 nan 8.250 nan 0.000 0.475 315 P HA 0.039 nan 4.420 nan 0.000 0.271 315 P C 0.468 178.007 177.300 0.399 0.000 1.218 315 P CA -0.103 63.123 63.100 0.210 0.000 0.780 315 P CB 0.470 32.282 31.700 0.186 0.000 0.901 316 T N -1.236 113.488 114.554 0.282 0.000 3.081 316 T HA 0.156 4.485 4.350 -0.036 0.000 0.255 316 T C 0.575 175.401 174.700 0.209 0.000 1.113 316 T CA 0.547 62.808 62.100 0.269 0.000 1.082 316 T CB 0.048 69.036 68.868 0.200 0.000 0.939 316 T HN 0.341 nan 8.240 nan 0.000 0.506 317 K N 0.275 120.790 120.400 0.192 0.000 2.508 317 K HA 0.685 4.984 4.320 -0.036 0.000 0.260 317 K C -1.849 174.815 176.600 0.107 0.000 0.949 317 K CA -0.895 55.442 56.287 0.083 0.000 0.834 317 K CB 3.213 35.678 32.500 -0.057 0.000 1.365 317 K HN -0.116 nan 8.250 nan 0.000 0.437 318 V N 3.158 123.074 119.914 0.003 0.000 2.487 318 V HA 0.384 4.483 4.120 -0.036 0.000 0.298 318 V C -0.452 175.498 176.094 -0.239 0.000 1.028 318 V CA -0.943 61.344 62.300 -0.022 0.000 0.860 318 V CB 1.491 33.295 31.823 -0.032 0.000 0.991 318 V HN 0.556 nan 8.190 nan 0.000 0.427 319 L N 4.035 125.077 121.223 -0.303 0.000 2.326 319 L HA 0.469 4.787 4.340 -0.036 0.000 0.278 319 L C 0.964 177.581 176.870 -0.422 0.000 1.092 319 L CA -0.080 54.443 54.840 -0.527 0.000 0.810 319 L CB 1.585 43.167 42.059 -0.796 0.000 1.153 319 L HN 0.841 nan 8.230 nan 0.000 0.439 320 S N 2.458 117.822 115.700 -0.561 0.000 2.608 320 S HA 0.246 4.695 4.470 -0.036 0.000 0.261 320 S C -1.939 172.430 174.600 -0.385 0.000 1.314 320 S CA -1.080 56.602 58.200 -0.862 0.000 0.992 320 S CB 0.705 62.761 63.200 -1.907 0.000 0.935 320 S HN 0.458 nan 8.310 nan 0.000 0.564 321 P HA 0.045 nan 4.420 nan 0.000 0.239 321 P C 0.641 177.915 177.300 -0.044 0.000 1.184 321 P CA 0.607 63.686 63.100 -0.036 0.000 0.760 321 P CB -0.192 31.573 31.700 0.108 0.000 0.884 322 E N -1.235 118.827 120.200 -0.230 0.000 2.219 322 E HA -0.211 4.117 4.350 -0.036 0.000 0.198 322 E C 0.869 177.322 176.600 -0.246 0.000 0.998 322 E CA 1.202 57.420 56.400 -0.303 0.000 0.818 322 E CB -0.527 28.953 29.700 -0.365 0.000 0.741 322 E HN 0.456 nan 8.360 nan 0.000 0.477 323 Y N -0.785 119.509 120.300 -0.010 0.000 2.482 323 Y HA 0.213 4.739 4.550 -0.039 0.000 0.270 323 Y C 0.223 176.360 175.900 0.395 0.000 1.152 323 Y CA 0.012 58.211 58.100 0.165 0.000 1.292 323 Y CB 0.771 39.183 38.460 -0.079 0.000 1.070 323 Y HN -0.057 nan 8.280 nan 0.000 0.528 324 L N 0.159 121.593 121.223 0.351 0.000 2.680 324 L HA 0.272 4.591 4.340 -0.036 0.000 0.260 324 L C -1.618 175.382 176.870 0.215 0.000 0.975 324 L CA -0.779 54.222 54.840 0.269 0.000 0.920 324 L CB 0.869 43.091 42.059 0.272 0.000 1.234 324 L HN 0.136 nan 8.230 nan 0.000 0.429 325 W N 3.959 125.176 121.300 -0.138 0.000 2.962 325 W HA 0.479 5.109 4.660 -0.051 0.000 0.341 325 W C -1.388 175.029 176.519 -0.170 0.000 1.155 325 W CA -0.564 56.691 57.345 -0.150 0.000 1.165 325 W CB 2.398 31.741 29.460 -0.196 0.000 1.435 325 W HN 0.449 nan 8.180 nan 0.000 0.546 326 D N 3.164 123.073 120.400 -0.817 0.000 2.440 326 D HA 0.086 4.704 4.640 -0.036 0.000 0.252 326 D C 0.514 176.534 176.300 -0.466 0.000 1.180 326 D CA -0.095 53.613 54.000 -0.486 0.000 0.894 326 D CB 1.814 42.369 40.800 -0.409 0.000 1.111 326 D HN 0.525 nan 8.370 nan 0.000 0.544 327 Q N 2.606 122.361 119.800 -0.075 0.000 2.172 327 Q HA -0.162 4.156 4.340 -0.036 0.000 0.200 327 Q C 1.615 177.650 176.000 0.058 0.000 0.964 327 Q CA 1.095 56.975 55.803 0.129 0.000 0.855 327 Q CB 0.337 29.177 28.738 0.170 0.000 0.918 327 Q HN 0.632 nan 8.270 nan 0.000 0.444 328 Q N -0.059 119.737 119.800 -0.007 0.000 2.084 328 Q HA -0.191 4.128 4.340 -0.036 0.000 0.202 328 Q C 1.915 177.902 176.000 -0.023 0.000 0.978 328 Q CA 1.258 57.062 55.803 0.001 0.000 0.844 328 Q CB 0.005 28.737 28.738 -0.011 0.000 0.898 328 Q HN 0.409 nan 8.270 nan 0.000 0.426 329 L N -0.412 120.756 121.223 -0.091 0.000 2.209 329 L HA 0.100 4.418 4.340 -0.036 0.000 0.207 329 L C 1.329 178.134 176.870 -0.109 0.000 1.094 329 L CA 1.293 56.066 54.840 -0.112 0.000 0.790 329 L CB 0.341 42.298 42.059 -0.171 0.000 0.932 329 L HN 0.286 nan 8.230 nan 0.000 0.447 330 L N -1.867 119.279 121.223 -0.128 0.000 3.086 330 L HA 0.483 4.802 4.340 -0.036 0.000 0.274 330 L C 1.126 178.161 176.870 0.276 0.000 1.184 330 L CA 0.142 54.954 54.840 -0.047 0.000 1.002 330 L CB 0.208 42.001 42.059 -0.443 0.000 1.383 330 L HN 0.292 nan 8.230 nan 0.000 0.582 331 G N 0.663 109.636 108.800 0.288 0.000 2.528 331 G HA2 -0.333 3.606 3.960 -0.036 0.000 0.262 331 G HA3 -0.333 3.606 3.960 -0.036 0.000 0.262 331 G C -1.077 174.166 174.900 0.571 0.000 1.200 331 G CA 0.159 45.483 45.100 0.374 0.000 0.951 331 G HN 0.164 nan 8.290 nan 0.000 0.566 332 W N 2.654 124.089 121.300 0.226 0.000 2.330 332 W HA 0.576 5.211 4.660 -0.041 0.000 0.286 332 W C -2.308 174.224 176.519 0.021 0.000 1.019 332 W CA -2.231 55.157 57.345 0.071 0.000 1.485 332 W CB -0.295 29.178 29.460 0.021 0.000 1.457 332 W HN 0.557 nan 8.180 nan 0.000 0.359 333 P HA 0.198 nan 4.420 nan 0.000 0.269 333 P C 0.869 178.284 177.300 0.192 0.000 1.217 333 P CA 0.400 63.647 63.100 0.246 0.000 0.783 333 P CB 0.887 32.739 31.700 0.254 0.000 0.898 334 A N 1.677 124.560 122.820 0.105 0.000 2.019 334 A HA -0.145 4.154 4.320 -0.036 0.000 0.219 334 A C 2.013 179.617 177.584 0.035 0.000 1.164 334 A CA 1.665 53.725 52.037 0.039 0.000 0.644 334 A CB -1.262 17.744 19.000 0.010 0.000 0.805 334 A HN 0.459 nan 8.150 nan 0.000 0.449 335 V N -0.194 119.746 119.914 0.044 0.000 2.970 335 V HA 0.079 4.178 4.120 -0.036 0.000 0.260 335 V C 0.548 176.661 176.094 0.032 0.000 1.100 335 V CA 0.778 63.070 62.300 -0.015 0.000 1.122 335 V CB -0.430 31.383 31.823 -0.018 0.000 0.721 335 V HN 0.438 nan 8.190 nan 0.000 0.483 336 L N 0.956 122.207 121.223 0.048 0.000 2.264 336 L HA 0.438 4.756 4.340 -0.036 0.000 0.287 336 L C 1.322 178.322 176.870 0.216 0.000 1.039 336 L CA -0.189 54.665 54.840 0.022 0.000 0.829 336 L CB 0.966 42.809 42.059 -0.361 0.000 1.211 336 L HN 0.110 nan 8.230 nan 0.000 0.427 337 R N 1.563 122.157 120.500 0.157 0.000 2.200 337 R HA 0.115 4.434 4.340 -0.036 0.000 0.208 337 R C -0.073 176.373 176.300 0.243 0.000 1.033 337 R CA 0.674 56.874 56.100 0.167 0.000 1.000 337 R CB 0.257 30.598 30.300 0.070 0.000 0.906 337 R HN 0.514 nan 8.270 nan 0.000 0.462 338 K N 0.727 121.205 120.400 0.130 0.000 2.498 338 K HA 0.391 4.690 4.320 -0.036 0.000 0.254 338 K C -1.196 175.239 176.600 -0.276 0.000 0.933 338 K CA -0.579 55.728 56.287 0.033 0.000 0.806 338 K CB 2.591 35.081 32.500 -0.016 0.000 1.301 338 K HN -0.118 nan 8.250 nan 0.000 0.432 339 L N 3.800 124.739 121.223 -0.474 0.000 2.295 339 L HA 0.435 4.753 4.340 -0.036 0.000 0.281 339 L C 0.963 177.647 176.870 -0.310 0.000 1.018 339 L CA -0.462 54.030 54.840 -0.580 0.000 0.841 339 L CB 1.000 42.523 42.059 -0.894 0.000 1.218 339 L HN 0.539 nan 8.230 nan 0.000 0.424 340 R N 2.562 122.922 120.500 -0.233 0.000 2.128 340 R HA 0.189 4.507 4.340 -0.036 0.000 0.211 340 R C -0.113 176.220 176.300 0.054 0.000 1.067 340 R CA 0.781 56.805 56.100 -0.126 0.000 1.010 340 R CB 0.512 30.660 30.300 -0.252 0.000 0.922 340 R HN 0.377 nan 8.270 nan 0.000 0.457 341 F N 1.769 121.628 119.950 -0.152 0.000 2.730 341 F HA 0.270 4.776 4.527 -0.036 0.000 0.335 341 F C -1.115 174.605 175.800 -0.133 0.000 1.212 341 F CA -0.740 57.116 58.000 -0.239 0.000 1.016 341 F CB 1.789 40.650 39.000 -0.233 0.000 1.290 341 F HN -0.125 nan 8.300 nan 0.000 0.495 342 T N 2.555 116.874 114.554 -0.391 0.000 2.906 342 T HA 0.801 5.129 4.350 -0.036 0.000 0.295 342 T C -0.276 174.212 174.700 -0.353 0.000 1.061 342 T CA -0.844 61.091 62.100 -0.276 0.000 1.000 342 T CB 1.700 70.500 68.868 -0.112 0.000 1.103 342 T HN 0.824 nan 8.240 nan 0.000 0.486 343 A N 1.905 124.556 122.820 -0.281 0.000 2.498 343 A HA 0.527 4.826 4.320 -0.036 0.000 0.239 343 A C 0.416 177.916 177.584 -0.141 0.000 1.068 343 A CA -0.497 51.394 52.037 -0.243 0.000 0.766 343 A CB -0.175 18.699 19.000 -0.210 0.000 1.003 343 A HN 0.911 nan 8.150 nan 0.000 0.497 344 V N 5.750 125.599 119.914 -0.108 0.000 2.455 344 V HA 0.181 4.280 4.120 -0.036 0.000 0.273 344 V C -1.402 174.713 176.094 0.035 0.000 1.045 344 V CA -0.874 61.435 62.300 0.016 0.000 0.976 344 V CB 0.346 32.261 31.823 0.154 0.000 0.993 344 V HN 0.923 nan 8.190 nan 0.000 0.475 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.120 63.100 0.032 0.000 0.800 345 P CB 0.000 31.720 31.700 0.034 0.000 0.726