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 2riy_1_A DATA FIRST_RESID 62 DATA SEQUENCE FMVSLPRMVY PQPKVLTPCR KDVLVVTPWL APIVWEGTFN IDILNEQFRL DATA SEQUENCE QNTTIGLTVF AIKKYVAFLK LFLETAEKHF MVGHRVHYYV FTDQPAAVPR DATA SEQUENCE VTLGTGRQLS VLEVXXXXXX XXXSMRRMEM ISDFCERRFL SEVDYLVCVD DATA SEQUENCE VDMEFRDHVG VEILTPLFGT LHPSFYGSSR 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 6.965 126.038 119.600 -0.878 0.000 2.134 63 M HA 0.465 4.981 4.480 0.060 0.000 0.310 63 M C -0.940 174.836 176.300 -0.874 0.000 0.966 63 M CA -0.957 53.966 55.300 -0.627 0.000 0.922 63 M CB 1.272 33.657 32.600 -0.357 0.000 1.537 63 M HN 0.568 nan 8.290 nan 0.000 0.424 64 V N 2.391 121.982 119.914 -0.537 0.000 3.319 64 V HA 0.450 4.606 4.120 0.060 0.000 0.303 64 V C 0.635 176.614 176.094 -0.192 0.000 1.094 64 V CA -0.549 61.566 62.300 -0.308 0.000 1.106 64 V CB 0.341 32.121 31.823 -0.072 0.000 1.099 64 V HN 0.845 nan 8.190 nan 0.000 0.476 65 S N 2.231 117.875 115.700 -0.094 0.000 2.562 65 S HA 0.390 4.896 4.470 0.060 0.000 0.281 65 S C 0.040 174.618 174.600 -0.036 0.000 1.333 65 S CA -0.405 57.763 58.200 -0.053 0.000 1.052 65 S CB 0.089 63.282 63.200 -0.011 0.000 0.884 65 S HN 0.599 nan 8.310 nan 0.000 0.506 66 L N 4.597 125.805 121.223 -0.026 0.000 2.467 66 L HA 0.228 4.604 4.340 0.060 0.000 0.270 66 L C -1.364 175.516 176.870 0.016 0.000 1.205 66 L CA -1.373 53.467 54.840 -0.001 0.000 0.828 66 L CB -0.227 41.842 42.059 0.017 0.000 1.101 66 L HN 0.471 nan 8.230 nan 0.000 0.479 67 P HA 0.098 nan 4.420 nan 0.000 0.276 67 P C -0.849 176.473 177.300 0.037 0.000 1.261 67 P CA -0.811 62.306 63.100 0.027 0.000 0.800 67 P CB 0.522 32.238 31.700 0.027 0.000 1.066 68 R N 1.314 121.829 120.500 0.026 0.000 2.537 68 R HA 0.171 4.547 4.340 0.060 0.000 0.281 68 R C -0.538 175.784 176.300 0.036 0.000 0.988 68 R CA 0.623 56.734 56.100 0.019 0.000 1.077 68 R CB -0.206 30.095 30.300 0.002 0.000 0.932 68 R HN 0.451 nan 8.270 nan 0.000 0.409 69 M N 4.248 123.872 119.600 0.040 0.000 2.386 69 M HA 0.289 4.805 4.480 0.060 0.000 0.293 69 M C -1.319 174.936 176.300 -0.074 0.000 1.120 69 M CA -1.079 54.272 55.300 0.085 0.000 0.909 69 M CB 2.677 35.449 32.600 0.288 0.000 1.661 69 M HN 0.270 nan 8.290 nan 0.000 0.452 70 V N 3.774 123.660 119.914 -0.047 0.000 2.347 70 V HA 0.619 4.775 4.120 0.060 0.000 0.280 70 V C -1.186 174.875 176.094 -0.054 0.000 1.021 70 V CA -0.438 61.766 62.300 -0.159 0.000 0.847 70 V CB 0.587 32.365 31.823 -0.075 0.000 0.990 70 V HN 0.811 nan 8.190 nan 0.000 0.444 71 Y N 3.573 123.872 120.300 -0.000 0.000 2.656 71 Y HA 0.830 5.417 4.550 0.060 0.000 0.334 71 Y C -2.987 172.911 175.900 -0.004 0.000 1.179 71 Y CA -3.375 54.724 58.100 -0.002 0.000 1.050 71 Y CB 0.105 38.566 38.460 0.001 0.000 1.308 71 Y HN 0.423 nan 8.280 nan 0.000 0.456 72 P HA 0.112 nan 4.420 nan 0.000 0.268 72 P C -0.906 176.506 177.300 0.186 0.000 1.204 72 P CA -0.340 62.837 63.100 0.128 0.000 0.768 72 P CB 0.694 32.448 31.700 0.089 0.000 0.842 73 Q N 4.144 123.994 119.800 0.084 0.000 2.311 73 Q HA 0.106 4.482 4.340 0.060 0.000 0.272 73 Q C -1.890 174.165 176.000 0.092 0.000 1.012 73 Q CA -1.510 54.346 55.803 0.088 0.000 0.891 73 Q CB 0.199 28.954 28.738 0.028 0.000 1.201 73 Q HN 0.320 nan 8.270 nan 0.000 0.391 74 P HA 0.118 nan 4.420 nan 0.000 0.271 74 P C -1.283 176.042 177.300 0.042 0.000 1.216 74 P CA -0.001 63.138 63.100 0.065 0.000 0.771 74 P CB 0.645 32.384 31.700 0.065 0.000 0.864 75 K N 2.602 123.018 120.400 0.026 0.000 2.339 75 K HA 0.182 4.538 4.320 0.060 0.000 0.264 75 K C 1.241 177.849 176.600 0.013 0.000 0.986 75 K CA -0.828 55.469 56.287 0.017 0.000 0.866 75 K CB 1.544 34.050 32.500 0.010 0.000 1.103 75 K HN 0.076 nan 8.250 nan 0.000 0.441 76 V N 2.702 122.625 119.914 0.015 0.000 2.380 76 V HA -0.237 3.919 4.120 0.060 0.000 0.251 76 V C 1.747 177.846 176.094 0.008 0.000 1.063 76 V CA 1.721 64.029 62.300 0.013 0.000 1.055 76 V CB -0.389 31.442 31.823 0.014 0.000 0.657 76 V HN 0.587 nan 8.190 nan 0.000 0.455 77 L N -0.143 121.083 121.223 0.005 0.000 2.611 77 L HA 0.165 4.541 4.340 0.060 0.000 0.229 77 L C 0.868 177.736 176.870 -0.002 0.000 1.137 77 L CA 0.419 55.260 54.840 0.002 0.000 0.901 77 L CB 0.071 42.130 42.059 0.001 0.000 1.098 77 L HN 0.401 nan 8.230 nan 0.000 0.456 78 T N -0.303 114.250 114.554 -0.002 0.000 2.930 78 T HA 0.426 4.812 4.350 0.060 0.000 0.313 78 T C -2.573 172.121 174.700 -0.010 0.000 1.019 78 T CA -1.827 60.268 62.100 -0.008 0.000 1.004 78 T CB 1.383 70.245 68.868 -0.009 0.000 0.987 78 T HN -0.182 nan 8.240 nan 0.000 0.456 79 P HA 0.183 nan 4.420 nan 0.000 0.268 79 P C 0.896 178.179 177.300 -0.027 0.000 1.208 79 P CA -0.450 62.639 63.100 -0.019 0.000 0.777 79 P CB 0.522 32.207 31.700 -0.026 0.000 0.875 80 C N 1.442 120.726 119.300 -0.027 0.000 2.440 80 C HA 0.010 4.506 4.460 0.060 0.000 0.278 80 C C 1.117 176.070 174.990 -0.061 0.000 1.295 80 C CA 0.578 59.574 59.018 -0.038 0.000 1.738 80 C CB -0.883 26.841 27.740 -0.027 0.000 1.987 80 C HN 0.477 nan 8.230 nan 0.000 0.492 81 R N 0.127 120.582 120.500 -0.075 0.000 2.510 81 R HA 0.214 4.590 4.340 0.060 0.000 0.287 81 R C -0.262 175.964 176.300 -0.122 0.000 1.084 81 R CA -0.152 55.873 56.100 -0.126 0.000 0.934 81 R CB 0.996 31.175 30.300 -0.200 0.000 1.201 81 R HN 0.396 nan 8.270 nan 0.000 0.431 82 K N 0.415 120.746 120.400 -0.114 0.000 2.354 82 K HA 0.003 4.359 4.320 0.060 0.000 0.194 82 K C 0.560 177.094 176.600 -0.110 0.000 1.038 82 K CA 0.424 56.656 56.287 -0.092 0.000 1.052 82 K CB 0.600 33.061 32.500 -0.064 0.000 0.861 82 K HN 0.462 nan 8.250 nan 0.000 0.535 83 D N 0.964 121.267 120.400 -0.160 0.000 2.348 83 D HA -0.047 4.629 4.640 0.060 0.000 0.211 83 D C 0.737 176.904 176.300 -0.222 0.000 0.998 83 D CA 0.211 54.112 54.000 -0.165 0.000 0.873 83 D CB 0.047 40.746 40.800 -0.168 0.000 0.925 83 D HN 0.035 nan 8.370 nan 0.000 0.524 84 V N -2.743 116.980 119.914 -0.318 0.000 3.114 84 V HA 0.495 4.650 4.120 0.060 0.000 0.308 84 V C -0.742 175.231 176.094 -0.201 0.000 1.168 84 V CA -1.574 60.495 62.300 -0.385 0.000 1.015 84 V CB 2.021 33.183 31.823 -1.102 0.000 1.050 84 V HN -0.032 nan 8.190 nan 0.000 0.433 85 L N 3.410 124.627 121.223 -0.010 0.000 2.418 85 L HA 0.495 4.871 4.340 0.060 0.000 0.274 85 L C 0.910 177.898 176.870 0.196 0.000 1.135 85 L CA 0.888 55.790 54.840 0.103 0.000 0.870 85 L CB 1.427 43.602 42.059 0.195 0.000 1.154 85 L HN 0.915 nan 8.230 nan 0.000 0.462 86 V N 3.510 123.503 119.914 0.131 0.000 3.528 86 V HA 0.405 4.561 4.120 0.060 0.000 0.294 86 V C 0.121 176.290 176.094 0.125 0.000 1.404 86 V CA 0.173 62.594 62.300 0.203 0.000 1.065 86 V CB 0.375 32.282 31.823 0.140 0.000 0.904 86 V HN 0.481 nan 8.190 nan 0.000 0.435 87 V N 1.438 121.392 119.914 0.067 0.000 2.851 87 V HA 0.662 4.818 4.120 0.060 0.000 0.307 87 V C 0.200 176.249 176.094 -0.074 0.000 1.129 87 V CA 0.487 62.780 62.300 -0.011 0.000 0.932 87 V CB 2.362 34.178 31.823 -0.012 0.000 1.024 87 V HN 0.670 nan 8.190 nan 0.000 0.426 88 T N 3.915 118.319 114.554 -0.250 0.000 2.788 88 T HA 0.428 4.814 4.350 0.060 0.000 0.287 88 T C -1.893 172.551 174.700 -0.427 0.000 1.007 88 T CA -1.124 60.687 62.100 -0.482 0.000 1.005 88 T CB 1.143 69.211 68.868 -1.333 0.000 1.012 88 T HN 0.548 nan 8.240 nan 0.000 0.530 89 P HA 0.075 nan 4.420 nan 0.000 0.231 89 P C 0.304 177.667 177.300 0.105 0.000 1.158 89 P CA 0.553 63.633 63.100 -0.034 0.000 0.763 89 P CB -0.247 31.512 31.700 0.099 0.000 0.805 90 W N -1.698 119.663 121.300 0.101 0.000 3.067 90 W HA 0.518 5.213 4.660 0.060 0.000 0.417 90 W C -0.249 176.322 176.519 0.086 0.000 1.029 90 W CA -0.588 56.806 57.345 0.082 0.000 1.992 90 W CB -0.856 28.651 29.460 0.077 0.000 1.122 90 W HN -0.330 nan 8.180 nan 0.000 0.681 91 L N 0.517 121.685 121.223 -0.092 0.000 3.898 91 L HA -0.246 4.130 4.340 0.060 0.000 0.407 91 L C 0.564 177.413 176.870 -0.036 0.000 1.207 91 L CA 0.552 55.370 54.840 -0.037 0.000 0.931 91 L CB -2.148 39.943 42.059 0.054 0.000 2.014 91 L HN 0.405 nan 8.230 nan 0.000 0.858 92 A N -0.308 122.398 122.820 -0.190 0.000 2.290 92 A HA 0.738 5.094 4.320 0.060 0.000 0.310 92 A C -2.121 175.418 177.584 -0.076 0.000 1.202 92 A CA -1.369 50.635 52.037 -0.054 0.000 0.837 92 A CB 0.511 19.542 19.000 0.051 0.000 1.139 92 A HN 0.006 nan 8.150 nan 0.000 0.509 93 P HA 0.144 nan 4.420 nan 0.000 0.265 93 P C -0.756 176.526 177.300 -0.030 0.000 1.193 93 P CA 0.496 63.593 63.100 -0.005 0.000 0.765 93 P CB 0.337 32.040 31.700 0.004 0.000 0.823 94 I N 2.795 123.369 120.570 0.006 0.000 2.312 94 I HA 0.174 4.380 4.170 0.060 0.000 0.290 94 I C -0.121 175.976 176.117 -0.033 0.000 1.008 94 I CA -0.960 60.308 61.300 -0.053 0.000 1.226 94 I CB 1.368 39.387 38.000 0.033 0.000 1.371 94 I HN -0.032 nan 8.210 nan 0.000 0.468 95 V N 6.394 126.176 119.914 -0.220 0.000 2.389 95 V HA 0.181 4.337 4.120 0.060 0.000 0.264 95 V C -0.638 175.409 176.094 -0.078 0.000 1.049 95 V CA -0.199 62.047 62.300 -0.091 0.000 0.932 95 V CB -0.206 31.445 31.823 -0.286 0.000 1.011 95 V HN 0.580 nan 8.190 nan 0.000 0.475 96 W N 1.924 123.349 121.300 0.208 0.000 2.799 96 W HA 0.581 5.275 4.660 0.056 0.000 0.349 96 W C 0.156 176.778 176.519 0.172 0.000 1.100 96 W CA -1.010 56.436 57.345 0.169 0.000 1.174 96 W CB 1.036 30.526 29.460 0.051 0.000 1.427 96 W HN 0.406 nan 8.180 nan 0.000 0.547 97 E N 0.620 121.013 120.200 0.322 0.000 2.465 97 E HA 0.338 4.724 4.350 0.060 0.000 0.260 97 E C 1.058 177.619 176.600 -0.065 0.000 0.980 97 E CA 2.117 58.525 56.400 0.014 0.000 0.927 97 E CB 0.344 30.048 29.700 0.007 0.000 0.934 97 E HN 0.676 nan 8.360 nan 0.000 0.459 98 G N 2.709 111.337 108.800 -0.286 0.000 2.213 98 G HA2 -0.324 3.672 3.960 0.060 0.000 0.226 98 G HA3 -0.324 3.672 3.960 0.060 0.000 0.226 98 G C 0.994 175.800 174.900 -0.156 0.000 0.992 98 G CA 0.791 45.770 45.100 -0.203 0.000 0.632 98 G HN 0.811 nan 8.290 nan 0.000 0.511 99 T N -1.177 113.323 114.554 -0.090 0.000 3.067 99 T HA 0.532 4.918 4.350 0.060 0.000 0.257 99 T C 0.725 175.490 174.700 0.109 0.000 1.105 99 T CA 1.006 63.145 62.100 0.066 0.000 1.104 99 T CB -0.189 68.819 68.868 0.233 0.000 0.925 99 T HN 1.331 nan 8.240 nan 0.000 0.498 100 F N 0.106 120.059 119.950 0.006 0.000 2.563 100 F HA 0.652 5.214 4.527 0.058 0.000 0.316 100 F C -0.707 175.059 175.800 -0.057 0.000 1.076 100 F CA -2.055 55.930 58.000 -0.026 0.000 0.921 100 F CB 1.078 40.066 39.000 -0.020 0.000 1.209 100 F HN -0.114 nan 8.300 nan 0.000 0.462 101 N N 3.026 121.767 118.700 0.068 0.000 2.462 101 N HA 0.233 5.009 4.740 0.060 0.000 0.242 101 N C 0.708 176.278 175.510 0.100 0.000 1.010 101 N CA -0.491 52.542 53.050 -0.028 0.000 0.939 101 N CB 0.793 39.170 38.487 -0.184 0.000 1.127 101 N HN 0.831 nan 8.380 nan 0.000 0.509 102 I N 3.414 124.080 120.570 0.159 0.000 2.454 102 I HA -0.200 4.006 4.170 0.060 0.000 0.254 102 I C 1.194 177.363 176.117 0.087 0.000 1.156 102 I CA 1.332 62.739 61.300 0.179 0.000 1.433 102 I CB -0.147 37.917 38.000 0.107 0.000 1.082 102 I HN 0.669 nan 8.210 nan 0.000 0.432 103 D N 0.300 120.720 120.400 0.032 0.000 2.117 103 D HA -0.140 4.536 4.640 0.060 0.000 0.198 103 D C 2.327 178.641 176.300 0.023 0.000 0.982 103 D CA 1.601 55.618 54.000 0.030 0.000 0.828 103 D CB -0.166 40.646 40.800 0.020 0.000 0.967 103 D HN 0.378 nan 8.370 nan 0.000 0.464 104 I N 0.841 121.387 120.570 -0.040 0.000 2.179 104 I HA -0.248 3.958 4.170 0.060 0.000 0.242 104 I C 2.523 178.660 176.117 0.034 0.000 1.088 104 I CA 0.811 62.084 61.300 -0.045 0.000 1.357 104 I CB -0.305 37.602 38.000 -0.155 0.000 1.051 104 I HN -0.045 nan 8.210 nan 0.000 0.409 105 L N 0.444 121.713 121.223 0.075 0.000 2.046 105 L HA -0.225 4.151 4.340 0.060 0.000 0.208 105 L C 2.394 179.415 176.870 0.252 0.000 1.077 105 L CA 1.272 56.213 54.840 0.168 0.000 0.747 105 L CB -0.860 41.275 42.059 0.126 0.000 0.896 105 L HN 0.321 nan 8.230 nan 0.000 0.432 106 N N -0.180 118.635 118.700 0.193 0.000 2.104 106 N HA -0.190 4.586 4.740 0.060 0.000 0.190 106 N C 1.798 177.445 175.510 0.229 0.000 1.024 106 N CA 1.155 54.362 53.050 0.263 0.000 0.853 106 N CB -0.171 38.432 38.487 0.194 0.000 1.008 106 N HN 0.337 nan 8.380 nan 0.000 0.424 107 E N 1.244 121.520 120.200 0.128 0.000 2.051 107 E HA -0.162 4.224 4.350 0.060 0.000 0.192 107 E C 1.966 178.603 176.600 0.062 0.000 0.991 107 E CA 0.933 57.380 56.400 0.078 0.000 0.799 107 E CB -0.226 29.503 29.700 0.047 0.000 0.748 107 E HN 0.530 nan 8.360 nan 0.000 0.449 108 Q N -0.601 119.219 119.800 0.033 0.000 2.061 108 Q HA -0.141 4.235 4.340 0.060 0.000 0.204 108 Q C 2.130 178.036 176.000 -0.158 0.000 0.984 108 Q CA 1.414 57.153 55.803 -0.107 0.000 0.846 108 Q CB -0.216 28.396 28.738 -0.210 0.000 0.902 108 Q HN 0.240 nan 8.270 nan 0.000 0.421 109 F N 0.007 119.975 119.950 0.029 0.000 2.293 109 F HA -0.046 4.518 4.527 0.061 0.000 0.297 109 F C 2.402 178.279 175.800 0.127 0.000 1.089 109 F CA 0.527 58.550 58.000 0.038 0.000 1.377 109 F CB 0.118 39.059 39.000 -0.097 0.000 1.051 109 F HN -0.087 nan 8.300 nan 0.000 0.511 110 R N 0.497 121.194 120.500 0.329 0.000 2.092 110 R HA -0.064 4.312 4.340 0.060 0.000 0.231 110 R C 2.195 178.554 176.300 0.099 0.000 1.119 110 R CA 0.959 57.172 56.100 0.189 0.000 0.970 110 R CB -1.144 29.197 30.300 0.068 0.000 0.864 110 R HN 0.341 nan 8.270 nan 0.000 0.440 111 L N 0.956 122.213 121.223 0.058 0.000 2.265 111 L HA -0.152 4.224 4.340 0.060 0.000 0.215 111 L C 1.946 178.825 176.870 0.014 0.000 1.117 111 L CA 1.084 55.933 54.840 0.015 0.000 0.782 111 L CB -0.238 41.806 42.059 -0.024 0.000 0.914 111 L HN 0.099 nan 8.230 nan 0.000 0.441 112 Q N -0.285 119.531 119.800 0.027 0.000 2.360 112 Q HA -0.017 4.359 4.340 0.060 0.000 0.202 112 Q C 0.060 176.115 176.000 0.091 0.000 0.915 112 Q CA -0.045 55.783 55.803 0.042 0.000 0.943 112 Q CB -0.106 28.643 28.738 0.018 0.000 1.064 112 Q HN 0.493 nan 8.270 nan 0.000 0.511 113 N N 1.641 120.405 118.700 0.106 0.000 2.688 113 N HA -0.136 4.640 4.740 0.060 0.000 0.258 113 N C -1.043 174.556 175.510 0.148 0.000 1.016 113 N CA 0.012 53.130 53.050 0.112 0.000 0.747 113 N CB -0.262 38.271 38.487 0.077 0.000 0.895 113 N HN 0.077 nan 8.380 nan 0.000 0.543 114 T N 1.574 116.258 114.554 0.217 0.000 2.870 114 T HA 0.150 4.536 4.350 0.060 0.000 0.300 114 T C 0.306 175.122 174.700 0.194 0.000 0.989 114 T CA 0.259 62.511 62.100 0.253 0.000 1.139 114 T CB 1.183 70.265 68.868 0.357 0.000 0.920 114 T HN 0.143 nan 8.240 nan 0.000 0.537 115 T N 4.086 118.748 114.554 0.180 0.000 2.779 115 T HA 0.563 4.949 4.350 0.060 0.000 0.280 115 T C -0.172 174.629 174.700 0.168 0.000 0.987 115 T CA -0.539 61.648 62.100 0.145 0.000 0.966 115 T CB 0.582 69.533 68.868 0.139 0.000 0.933 115 T HN 0.306 nan 8.240 nan 0.000 0.442 116 I N 2.492 123.129 120.570 0.111 0.000 2.378 116 I HA 0.525 4.731 4.170 0.060 0.000 0.291 116 I C 0.864 177.073 176.117 0.154 0.000 0.992 116 I CA -0.327 61.050 61.300 0.128 0.000 1.154 116 I CB 1.569 39.566 38.000 -0.006 0.000 1.315 116 I HN 0.720 nan 8.210 nan 0.000 0.448 117 G N 5.796 114.706 108.800 0.184 0.000 2.356 117 G HA2 0.586 4.582 3.960 0.060 0.000 0.298 117 G HA3 0.586 4.582 3.960 0.060 0.000 0.298 117 G C -1.292 173.711 174.900 0.172 0.000 1.145 117 G CA -0.348 44.889 45.100 0.229 0.000 0.850 117 G HN 0.455 nan 8.290 nan 0.000 0.487 118 L N 2.616 123.942 121.223 0.170 0.000 2.343 118 L HA 0.606 4.982 4.340 0.060 0.000 0.278 118 L C 0.525 177.529 176.870 0.224 0.000 0.996 118 L CA -0.547 54.355 54.840 0.104 0.000 0.831 118 L CB 1.792 43.805 42.059 -0.077 0.000 1.232 118 L HN 0.611 nan 8.230 nan 0.000 0.413 119 T N 2.182 116.829 114.554 0.154 0.000 2.837 119 T HA 0.731 5.117 4.350 0.060 0.000 0.285 119 T C -0.590 174.216 174.700 0.177 0.000 0.984 119 T CA -0.696 61.552 62.100 0.247 0.000 1.049 119 T CB 1.554 70.550 68.868 0.214 0.000 0.947 119 T HN 0.560 nan 8.240 nan 0.000 0.472 120 V N 3.805 123.821 119.914 0.170 0.000 2.851 120 V HA 0.649 4.805 4.120 0.060 0.000 0.307 120 V C -1.897 174.222 176.094 0.042 0.000 1.129 120 V CA -1.135 61.196 62.300 0.051 0.000 0.932 120 V CB 1.746 33.416 31.823 -0.255 0.000 1.024 120 V HN 0.914 nan 8.190 nan 0.000 0.426 121 F N 4.847 124.796 119.950 -0.002 0.000 2.420 121 F HA 0.820 5.383 4.527 0.059 0.000 0.342 121 F C 0.587 176.377 175.800 -0.016 0.000 1.113 121 F CA -0.280 57.741 58.000 0.036 0.000 1.059 121 F CB 2.064 41.037 39.000 -0.045 0.000 1.128 121 F HN 0.641 nan 8.300 nan 0.000 0.475 122 A N 5.591 128.509 122.820 0.162 0.000 2.646 122 A HA 0.697 5.053 4.320 0.060 0.000 0.312 122 A C -1.128 176.564 177.584 0.180 0.000 1.245 122 A CA -0.444 51.690 52.037 0.162 0.000 0.755 122 A CB -0.017 19.053 19.000 0.116 0.000 1.132 122 A HN 0.504 nan 8.150 nan 0.000 0.458 123 I N 2.054 122.742 120.570 0.196 0.000 2.493 123 I HA 0.398 4.604 4.170 0.060 0.000 0.298 123 I C 0.794 177.044 176.117 0.223 0.000 0.998 123 I CA -0.266 61.137 61.300 0.172 0.000 1.137 123 I CB 1.245 39.320 38.000 0.124 0.000 1.310 123 I HN 0.918 nan 8.210 nan 0.000 0.445 124 K N 3.461 123.960 120.400 0.164 0.000 1.779 124 K HA -0.264 4.092 4.320 0.060 0.000 0.128 124 K C 1.044 177.742 176.600 0.164 0.000 1.288 124 K CA 1.280 57.658 56.287 0.151 0.000 0.398 124 K CB -0.787 31.806 32.500 0.156 0.000 0.609 124 K HN 0.452 nan 8.250 nan 0.000 0.874 125 K N 0.602 121.098 120.400 0.161 0.000 2.362 125 K HA -0.079 4.277 4.320 0.060 0.000 0.200 125 K C 2.014 178.638 176.600 0.039 0.000 1.046 125 K CA 1.576 57.891 56.287 0.047 0.000 0.952 125 K CB -0.230 32.249 32.500 -0.035 0.000 0.753 125 K HN 0.386 nan 8.250 nan 0.000 0.466 126 Y N 0.924 121.324 120.300 0.166 0.000 2.574 126 Y HA -0.152 4.435 4.550 0.060 0.000 0.294 126 Y C 2.135 178.179 175.900 0.241 0.000 1.142 126 Y CA 0.393 58.690 58.100 0.328 0.000 1.314 126 Y CB -0.415 38.197 38.460 0.254 0.000 0.991 126 Y HN -0.118 nan 8.280 nan 0.000 0.555 127 V N -2.450 117.597 119.914 0.221 0.000 2.688 127 V HA -0.248 3.908 4.120 0.060 0.000 0.256 127 V C 2.237 178.363 176.094 0.053 0.000 1.084 127 V CA 1.510 63.885 62.300 0.125 0.000 1.103 127 V CB -1.304 30.564 31.823 0.074 0.000 0.688 127 V HN 0.302 nan 8.190 nan 0.000 0.480 128 A N -0.108 122.675 122.820 -0.060 0.000 2.070 128 A HA -0.017 4.339 4.320 0.060 0.000 0.220 128 A C 1.872 179.320 177.584 -0.225 0.000 1.159 128 A CA 1.842 53.751 52.037 -0.214 0.000 0.656 128 A CB -0.899 17.857 19.000 -0.406 0.000 0.800 128 A HN 0.629 nan 8.150 nan 0.000 0.453 129 F N -0.786 119.180 119.950 0.028 0.000 2.743 129 F HA 0.144 4.703 4.527 0.054 0.000 0.297 129 F C 1.792 177.656 175.800 0.107 0.000 1.131 129 F CA 0.202 58.239 58.000 0.061 0.000 1.426 129 F CB -0.116 38.929 39.000 0.076 0.000 1.116 129 F HN 0.098 nan 8.300 nan 0.000 0.583 130 L N 0.167 121.522 121.223 0.220 0.000 2.083 130 L HA -0.229 4.147 4.340 0.060 0.000 0.209 130 L C 2.544 179.531 176.870 0.194 0.000 1.083 130 L CA 1.424 56.376 54.840 0.187 0.000 0.752 130 L CB -0.481 41.633 42.059 0.092 0.000 0.899 130 L HN 0.075 nan 8.230 nan 0.000 0.433 131 K N 0.299 120.772 120.400 0.122 0.000 2.002 131 K HA -0.242 4.114 4.320 0.060 0.000 0.209 131 K C 2.136 178.807 176.600 0.118 0.000 1.048 131 K CA 1.610 57.947 56.287 0.084 0.000 0.930 131 K CB -0.160 32.365 32.500 0.042 0.000 0.714 131 K HN 0.076 nan 8.250 nan 0.000 0.438 132 L N 0.634 121.951 121.223 0.156 0.000 2.093 132 L HA -0.049 4.327 4.340 0.060 0.000 0.208 132 L C 1.995 179.001 176.870 0.226 0.000 1.085 132 L CA 1.382 56.323 54.840 0.168 0.000 0.755 132 L CB -0.582 41.580 42.059 0.172 0.000 0.904 132 L HN 0.261 nan 8.230 nan 0.000 0.435 133 F N -0.212 119.833 119.950 0.159 0.000 2.046 133 F HA -0.266 4.296 4.527 0.058 0.000 0.297 133 F C 2.021 177.926 175.800 0.175 0.000 1.123 133 F CA 2.150 60.275 58.000 0.207 0.000 1.199 133 F CB -0.297 38.812 39.000 0.182 0.000 0.972 133 F HN 0.033 nan 8.300 nan 0.000 0.474 134 L N 0.008 121.348 121.223 0.196 0.000 2.056 134 L HA -0.172 4.204 4.340 0.060 0.000 0.207 134 L C 2.393 179.202 176.870 -0.101 0.000 1.078 134 L CA 1.600 56.389 54.840 -0.085 0.000 0.749 134 L CB -0.843 41.133 42.059 -0.139 0.000 0.901 134 L HN 0.184 nan 8.230 nan 0.000 0.433 135 E N -0.180 120.014 120.200 -0.011 0.000 2.077 135 E HA -0.216 4.170 4.350 0.060 0.000 0.193 135 E C 2.178 178.782 176.600 0.007 0.000 0.989 135 E CA 1.959 58.357 56.400 -0.003 0.000 0.800 135 E CB -0.157 29.559 29.700 0.027 0.000 0.746 135 E HN 0.604 nan 8.360 nan 0.000 0.452 136 T N -0.999 113.594 114.554 0.066 0.000 2.904 136 T HA 0.051 4.437 4.350 0.060 0.000 0.267 136 T C 2.086 176.823 174.700 0.062 0.000 1.059 136 T CA 0.802 63.002 62.100 0.167 0.000 1.137 136 T CB -0.114 68.943 68.868 0.315 0.000 0.879 136 T HN 0.145 nan 8.240 nan 0.000 0.467 137 A N 1.953 124.681 122.820 -0.154 0.000 1.933 137 A HA -0.096 4.260 4.320 0.060 0.000 0.218 137 A C 2.438 179.896 177.584 -0.209 0.000 1.175 137 A CA 1.391 53.095 52.037 -0.555 0.000 0.628 137 A CB -0.562 18.110 19.000 -0.547 0.000 0.814 137 A HN 0.432 nan 8.150 nan 0.000 0.444 138 E N 0.174 120.328 120.200 -0.077 0.000 2.153 138 E HA -0.154 4.232 4.350 0.060 0.000 0.194 138 E C 1.843 178.377 176.600 -0.110 0.000 0.988 138 E CA 1.189 57.570 56.400 -0.031 0.000 0.811 138 E CB -0.210 29.480 29.700 -0.017 0.000 0.746 138 E HN 0.675 nan 8.360 nan 0.000 0.466 139 K N -0.652 119.636 120.400 -0.186 0.000 2.228 139 K HA -0.034 4.322 4.320 0.060 0.000 0.202 139 K C 1.507 177.792 176.600 -0.525 0.000 1.051 139 K CA 0.787 56.843 56.287 -0.385 0.000 0.960 139 K CB 0.219 32.408 32.500 -0.517 0.000 0.743 139 K HN 0.195 nan 8.250 nan 0.000 0.458 140 H N -2.465 116.545 119.070 -0.101 0.000 3.643 140 H HA 0.094 4.686 4.556 0.060 0.000 0.256 140 H C -0.655 174.527 175.328 -0.243 0.000 1.107 140 H CA -0.288 55.696 56.048 -0.106 0.000 1.175 140 H CB 0.471 30.240 29.762 0.013 0.000 1.519 140 H HN -0.024 nan 8.280 nan 0.000 0.565 141 F N 3.491 123.162 119.950 -0.466 0.000 2.361 141 F HA 0.299 4.861 4.527 0.059 0.000 0.364 141 F C 0.614 176.205 175.800 -0.348 0.000 1.120 141 F CA -0.644 57.015 58.000 -0.568 0.000 1.102 141 F CB 0.430 38.862 39.000 -0.946 0.000 1.183 141 F HN -0.054 nan 8.300 nan 0.000 0.476 142 M N 4.711 123.817 119.600 -0.824 0.000 2.576 142 M HA -0.179 4.336 4.480 0.060 0.000 0.200 142 M C -0.585 175.588 176.300 -0.211 0.000 0.487 142 M CA 0.322 55.240 55.300 -0.637 0.000 0.553 142 M CB -2.816 29.218 32.600 -0.944 0.000 2.042 142 M HN 0.179 nan 8.290 nan 0.000 0.758 143 V N 0.436 120.259 119.914 -0.151 0.000 2.599 143 V HA 0.393 4.549 4.120 0.060 0.000 0.300 143 V C 1.696 177.753 176.094 -0.061 0.000 1.034 143 V CA 1.633 63.885 62.300 -0.081 0.000 1.115 143 V CB 0.880 32.664 31.823 -0.064 0.000 0.934 143 V HN 0.937 nan 8.190 nan 0.000 0.485 144 G N 3.763 112.493 108.800 -0.116 0.000 2.232 144 G HA2 -0.180 3.816 3.960 0.060 0.000 0.226 144 G HA3 -0.180 3.816 3.960 0.060 0.000 0.226 144 G C -0.035 174.626 174.900 -0.398 0.000 0.996 144 G CA 0.140 45.096 45.100 -0.241 0.000 0.626 144 G HN 0.786 nan 8.290 nan 0.000 0.509 145 H N 0.021 119.032 119.070 -0.100 0.000 2.615 145 H HA 0.753 5.345 4.556 0.059 0.000 0.346 145 H C 0.600 175.874 175.328 -0.089 0.000 1.200 145 H CA -0.735 55.258 56.048 -0.092 0.000 1.264 145 H CB 0.718 30.394 29.762 -0.143 0.000 1.699 145 H HN 0.216 nan 8.280 nan 0.000 0.567 146 R N 0.864 121.408 120.500 0.073 0.000 2.389 146 R HA 0.401 4.777 4.340 0.060 0.000 0.295 146 R C -1.023 175.275 176.300 -0.003 0.000 1.075 146 R CA -0.339 55.773 56.100 0.020 0.000 1.005 146 R CB 0.621 30.947 30.300 0.043 0.000 0.987 146 R HN 0.188 nan 8.270 nan 0.000 0.452 147 V N 2.701 122.576 119.914 -0.066 0.000 2.709 147 V HA 0.218 4.374 4.120 0.060 0.000 0.308 147 V C -0.899 175.090 176.094 -0.176 0.000 1.062 147 V CA -0.793 61.429 62.300 -0.130 0.000 0.901 147 V CB 1.875 33.550 31.823 -0.247 0.000 1.003 147 V HN 0.787 nan 8.190 nan 0.000 0.425 148 H N 3.507 122.428 119.070 -0.249 0.000 2.708 148 H HA 0.544 5.136 4.556 0.059 0.000 0.320 148 H C -1.389 173.667 175.328 -0.454 0.000 0.991 148 H CA -0.557 55.290 56.048 -0.335 0.000 1.243 148 H CB 0.893 30.498 29.762 -0.262 0.000 1.446 148 H HN 0.629 nan 8.280 nan 0.000 0.502 149 Y N 3.910 124.187 120.300 -0.038 0.000 2.319 149 Y HA 0.129 4.715 4.550 0.060 0.000 0.328 149 Y C -0.618 175.147 175.900 -0.226 0.000 1.133 149 Y CA -0.287 57.783 58.100 -0.049 0.000 1.265 149 Y CB 0.617 39.081 38.460 0.006 0.000 1.218 149 Y HN 0.570 nan 8.280 nan 0.000 0.508 150 Y N 1.745 122.174 120.300 0.214 0.000 2.388 150 Y HA 0.467 5.052 4.550 0.060 0.000 0.328 150 Y C -0.672 175.156 175.900 -0.119 0.000 0.963 150 Y CA -1.083 57.012 58.100 -0.009 0.000 1.240 150 Y CB 1.144 39.616 38.460 0.020 0.000 1.118 150 Y HN 0.239 nan 8.280 nan 0.000 0.484 151 V N 5.354 125.210 119.914 -0.096 0.000 2.318 151 V HA 0.265 4.421 4.120 0.060 0.000 0.271 151 V C -0.481 175.438 176.094 -0.293 0.000 1.030 151 V CA -0.817 61.411 62.300 -0.120 0.000 0.844 151 V CB -0.084 31.703 31.823 -0.061 0.000 1.015 151 V HN 0.499 nan 8.190 nan 0.000 0.460 152 F N 3.327 123.098 119.950 -0.297 0.000 2.411 152 F HA 0.601 5.163 4.527 0.059 0.000 0.355 152 F C 0.673 176.365 175.800 -0.180 0.000 1.117 152 F CA 0.131 57.918 58.000 -0.355 0.000 1.139 152 F CB 1.632 40.077 39.000 -0.925 0.000 1.120 152 F HN 0.446 nan 8.300 nan 0.000 0.493 153 T N 1.282 115.878 114.554 0.070 0.000 2.889 153 T HA 0.190 4.576 4.350 0.060 0.000 0.315 153 T C 0.014 174.763 174.700 0.082 0.000 1.291 153 T CA -0.777 61.373 62.100 0.083 0.000 1.028 153 T CB 1.158 70.053 68.868 0.044 0.000 1.235 153 T HN 0.626 nan 8.240 nan 0.000 0.491 154 D N 1.844 122.297 120.400 0.089 0.000 2.340 154 D HA 0.060 4.736 4.640 0.060 0.000 0.220 154 D C 0.281 176.610 176.300 0.048 0.000 1.039 154 D CA 0.313 54.355 54.000 0.069 0.000 0.866 154 D CB 0.250 41.095 40.800 0.075 0.000 0.913 154 D HN 0.585 nan 8.370 nan 0.000 0.523 155 Q N 0.241 120.067 119.800 0.044 0.000 3.122 155 Q HA 0.263 4.639 4.340 0.060 0.000 0.282 155 Q C -2.192 173.819 176.000 0.018 0.000 0.947 155 Q CA -1.569 54.252 55.803 0.030 0.000 0.812 155 Q CB 2.034 30.792 28.738 0.034 0.000 1.333 155 Q HN -0.040 nan 8.270 nan 0.000 0.430 156 P HA -0.240 nan 4.420 nan 0.000 0.217 156 P C 1.014 178.311 177.300 -0.004 0.000 1.148 156 P CA 1.363 64.461 63.100 -0.003 0.000 0.828 156 P CB 0.315 32.010 31.700 -0.009 0.000 0.783 157 A N -0.461 122.359 122.820 -0.000 0.000 2.121 157 A HA 0.089 4.445 4.320 0.060 0.000 0.218 157 A C 2.093 179.676 177.584 -0.002 0.000 1.154 157 A CA 1.512 53.547 52.037 -0.002 0.000 0.679 157 A CB -1.137 17.862 19.000 -0.001 0.000 0.795 157 A HN 0.220 nan 8.150 nan 0.000 0.458 158 A N -0.689 122.132 122.820 0.003 0.000 2.308 158 A HA 0.456 4.812 4.320 0.060 0.000 0.217 158 A C 0.610 178.197 177.584 0.004 0.000 1.216 158 A CA -0.030 52.010 52.037 0.004 0.000 0.864 158 A CB -0.172 18.834 19.000 0.011 0.000 0.902 158 A HN 0.188 nan 8.150 nan 0.000 0.499 159 V N 3.586 123.500 119.914 0.001 0.000 2.479 159 V HA 0.160 4.316 4.120 0.060 0.000 0.281 159 V C -1.782 174.308 176.094 -0.008 0.000 1.031 159 V CA -1.258 61.041 62.300 -0.003 0.000 1.038 159 V CB 0.412 32.227 31.823 -0.013 0.000 0.981 159 V HN 0.415 nan 8.190 nan 0.000 0.478 160 P HA 0.165 nan 4.420 nan 0.000 0.271 160 P C -0.467 176.822 177.300 -0.018 0.000 1.218 160 P CA -0.630 62.465 63.100 -0.009 0.000 0.780 160 P CB 0.780 32.479 31.700 -0.001 0.000 0.901 161 R N 2.129 122.619 120.500 -0.017 0.000 2.248 161 R HA 0.328 4.704 4.340 0.060 0.000 0.337 161 R C -0.946 175.340 176.300 -0.023 0.000 1.106 161 R CA -0.363 55.724 56.100 -0.021 0.000 0.959 161 R CB -0.118 30.172 30.300 -0.017 0.000 1.075 161 R HN 0.269 nan 8.270 nan 0.000 0.480 162 V N 3.946 123.839 119.914 -0.035 0.000 2.472 162 V HA 0.191 4.347 4.120 0.060 0.000 0.290 162 V C 0.254 176.327 176.094 -0.034 0.000 1.037 162 V CA -0.582 61.695 62.300 -0.039 0.000 0.908 162 V CB 2.030 33.814 31.823 -0.065 0.000 0.985 162 V HN 0.720 nan 8.190 nan 0.000 0.454 163 T N 6.968 121.508 114.554 -0.023 0.000 2.814 163 T HA 0.448 4.834 4.350 0.060 0.000 0.297 163 T C -0.144 174.550 174.700 -0.010 0.000 0.956 163 T CA 0.018 62.109 62.100 -0.016 0.000 1.123 163 T CB 0.014 68.874 68.868 -0.013 0.000 0.902 163 T HN 0.330 nan 8.240 nan 0.000 0.528 164 L N 2.480 123.704 121.223 0.001 0.000 2.325 164 L HA 0.607 4.983 4.340 0.060 0.000 0.278 164 L C 1.273 178.150 176.870 0.012 0.000 1.023 164 L CA -1.198 53.658 54.840 0.027 0.000 0.811 164 L CB 1.098 43.190 42.059 0.056 0.000 1.249 164 L HN 0.707 nan 8.230 nan 0.000 0.431 165 G N 0.318 109.126 108.800 0.013 0.000 2.636 165 G HA2 0.149 4.145 3.960 0.060 0.000 0.246 165 G HA3 0.149 4.145 3.960 0.060 0.000 0.246 165 G C 0.040 174.932 174.900 -0.012 0.000 1.216 165 G CA -0.233 44.864 45.100 -0.007 0.000 0.854 165 G HN 0.539 nan 8.290 nan 0.000 0.572 166 T N -0.945 113.596 114.554 -0.022 0.000 2.940 166 T HA 0.390 4.776 4.350 0.060 0.000 0.309 166 T C 1.615 176.296 174.700 -0.033 0.000 1.056 166 T CA 1.753 63.837 62.100 -0.026 0.000 1.137 166 T CB -0.016 68.837 68.868 -0.026 0.000 0.976 166 T HN 2.062 nan 8.240 nan 0.000 0.547 167 G N 3.818 112.597 108.800 -0.035 0.000 2.148 167 G HA2 -0.216 3.780 3.960 0.060 0.000 0.254 167 G HA3 -0.216 3.780 3.960 0.060 0.000 0.254 167 G C 0.055 174.922 174.900 -0.055 0.000 0.981 167 G CA 0.331 45.407 45.100 -0.040 0.000 0.670 167 G HN 0.863 nan 8.290 nan 0.000 0.528 168 R N 0.043 120.510 120.500 -0.055 0.000 2.686 168 R HA 0.661 5.037 4.340 0.060 0.000 0.286 168 R C 0.052 176.308 176.300 -0.073 0.000 0.969 168 R CA -0.673 55.386 56.100 -0.069 0.000 0.898 168 R CB 1.555 31.849 30.300 -0.009 0.000 1.183 168 R HN 0.566 nan 8.270 nan 0.000 0.456 169 Q N 2.365 122.076 119.800 -0.149 0.000 2.501 169 Q HA 0.647 5.023 4.340 0.060 0.000 0.288 169 Q C -1.592 174.343 176.000 -0.109 0.000 1.051 169 Q CA -1.100 54.585 55.803 -0.197 0.000 0.788 169 Q CB 2.471 30.959 28.738 -0.416 0.000 1.469 169 Q HN 0.510 nan 8.270 nan 0.000 0.416 170 L N 0.746 121.934 121.223 -0.057 0.000 2.410 170 L HA 0.654 5.030 4.340 0.060 0.000 0.270 170 L C -1.505 175.364 176.870 -0.002 0.000 0.983 170 L CA -0.309 54.564 54.840 0.054 0.000 0.822 170 L CB 2.595 44.692 42.059 0.063 0.000 1.285 170 L HN 0.825 nan 8.230 nan 0.000 0.409 171 S N 2.940 118.659 115.700 0.033 0.000 2.473 171 S HA 0.606 5.112 4.470 0.060 0.000 0.307 171 S C -0.769 173.810 174.600 -0.034 0.000 1.094 171 S CA -0.537 57.684 58.200 0.035 0.000 1.070 171 S CB 1.981 65.260 63.200 0.131 0.000 1.019 171 S HN 0.366 nan 8.310 nan 0.000 0.480 172 V N 4.567 124.449 119.914 -0.053 0.000 2.407 172 V HA 0.413 4.569 4.120 0.060 0.000 0.278 172 V C -0.821 175.192 176.094 -0.135 0.000 1.037 172 V CA -0.628 61.615 62.300 -0.095 0.000 0.900 172 V CB 0.995 32.784 31.823 -0.057 0.000 0.983 172 V HN 0.610 nan 8.190 nan 0.000 0.459 173 L N 4.556 125.630 121.223 -0.249 0.000 2.316 173 L HA 0.512 4.888 4.340 0.060 0.000 0.280 173 L C 0.098 176.893 176.870 -0.124 0.000 1.006 173 L CA -0.281 54.400 54.840 -0.265 0.000 0.836 173 L CB 1.274 42.964 42.059 -0.615 0.000 1.221 173 L HN 0.726 nan 8.230 nan 0.000 0.418 174 E N 2.449 122.623 120.200 -0.044 0.000 2.338 174 E HA 0.475 4.861 4.350 0.060 0.000 0.272 174 E C -0.510 176.124 176.600 0.057 0.000 1.029 174 E CA -0.341 56.064 56.400 0.008 0.000 0.872 174 E CB 1.474 31.172 29.700 -0.003 0.000 1.015 174 E HN 0.463 nan 8.360 nan 0.000 0.417 186 M N 1.704 121.259 119.600 -0.074 0.000 2.509 186 M HA 0.242 4.758 4.480 0.060 0.000 0.250 186 M C 1.939 178.132 176.300 -0.179 0.000 1.132 186 M CA 0.182 55.431 55.300 -0.086 0.000 1.080 186 M CB -0.147 32.453 32.600 -0.001 0.000 1.408 186 M HN 0.266 nan 8.290 nan 0.000 0.484 187 R N 1.136 121.529 120.500 -0.178 0.000 2.094 187 R HA -0.197 4.179 4.340 0.060 0.000 0.239 187 R C 2.364 178.460 176.300 -0.339 0.000 1.137 187 R CA 1.763 57.746 56.100 -0.194 0.000 0.943 187 R CB -0.305 29.911 30.300 -0.140 0.000 0.850 187 R HN 0.268 nan 8.270 nan 0.000 0.433 188 R N 0.258 120.430 120.500 -0.547 0.000 2.070 188 R HA -0.123 4.253 4.340 0.060 0.000 0.233 188 R C 2.187 178.247 176.300 -0.399 0.000 1.137 188 R CA 1.708 57.308 56.100 -0.833 0.000 0.945 188 R CB -0.332 29.400 30.300 -0.946 0.000 0.845 188 R HN 0.237 nan 8.270 nan 0.000 0.430 189 M N 0.832 120.255 119.600 -0.293 0.000 2.108 189 M HA -0.150 4.366 4.480 0.060 0.000 0.261 189 M C 2.135 178.242 176.300 -0.322 0.000 1.066 189 M CA 1.572 56.738 55.300 -0.222 0.000 1.107 189 M CB -1.092 31.403 32.600 -0.176 0.000 1.356 189 M HN 0.290 nan 8.290 nan 0.000 0.406 190 E N -0.123 119.762 120.200 -0.524 0.000 2.072 190 E HA -0.172 4.214 4.350 0.060 0.000 0.191 190 E C 2.053 178.300 176.600 -0.588 0.000 0.985 190 E CA 0.986 56.889 56.400 -0.829 0.000 0.801 190 E CB 0.188 29.279 29.700 -1.014 0.000 0.750 190 E HN 0.281 nan 8.360 nan 0.000 0.452 191 M N 0.429 119.833 119.600 -0.327 0.000 2.086 191 M HA -0.137 4.379 4.480 0.060 0.000 0.261 191 M C 2.382 178.616 176.300 -0.111 0.000 1.067 191 M CA 1.238 56.461 55.300 -0.129 0.000 1.116 191 M CB -0.705 31.891 32.600 -0.006 0.000 1.348 191 M HN 0.232 nan 8.290 nan 0.000 0.407 192 I N -0.041 120.481 120.570 -0.081 0.000 2.202 192 I HA -0.292 3.914 4.170 0.060 0.000 0.242 192 I C 2.661 178.808 176.117 0.050 0.000 1.091 192 I CA 1.617 62.969 61.300 0.086 0.000 1.368 192 I CB -0.421 37.622 38.000 0.072 0.000 1.058 192 I HN 0.348 nan 8.210 nan 0.000 0.410 193 S N -0.302 115.338 115.700 -0.099 0.000 2.325 193 S HA -0.164 4.342 4.470 0.060 0.000 0.214 193 S C 1.908 176.408 174.600 -0.167 0.000 1.031 193 S CA 0.898 59.033 58.200 -0.109 0.000 0.972 193 S CB -0.553 62.569 63.200 -0.130 0.000 0.908 193 S HN 0.345 nan 8.310 nan 0.000 0.453 194 D N 0.862 121.047 120.400 -0.358 0.000 2.087 194 D HA -0.044 4.632 4.640 0.060 0.000 0.192 194 D C 1.562 177.675 176.300 -0.312 0.000 0.993 194 D CA 1.392 55.095 54.000 -0.496 0.000 0.828 194 D CB -0.171 39.971 40.800 -1.097 0.000 0.968 194 D HN 0.565 nan 8.370 nan 0.000 0.448 195 F N -0.679 119.235 119.950 -0.060 0.000 2.714 195 F HA 0.117 4.680 4.527 0.060 0.000 0.294 195 F C 2.136 177.862 175.800 -0.123 0.000 1.120 195 F CA -0.365 57.597 58.000 -0.063 0.000 1.398 195 F CB 0.529 39.511 39.000 -0.031 0.000 1.120 195 F HN -0.002 nan 8.300 nan 0.000 0.589 196 C N -0.318 118.947 119.300 -0.059 0.000 3.104 196 C HA 0.106 4.602 4.460 0.060 0.000 0.284 196 C C 2.235 176.947 174.990 -0.463 0.000 1.326 196 C CA -0.511 58.267 59.018 -0.401 0.000 1.725 196 C CB -1.009 26.323 27.740 -0.681 0.000 2.156 196 C HN 0.472 nan 8.230 nan 0.000 0.638 197 E N 1.703 121.806 120.200 -0.162 0.000 2.023 197 E HA -0.204 4.182 4.350 0.060 0.000 0.196 197 E C 2.210 178.776 176.600 -0.056 0.000 1.003 197 E CA 1.465 57.831 56.400 -0.057 0.000 0.809 197 E CB 0.070 29.755 29.700 -0.025 0.000 0.755 197 E HN 0.560 nan 8.360 nan 0.000 0.449 198 R N -0.101 120.356 120.500 -0.071 0.000 2.081 198 R HA -0.107 4.269 4.340 0.060 0.000 0.235 198 R C 2.607 178.869 176.300 -0.064 0.000 1.131 198 R CA 1.349 57.422 56.100 -0.045 0.000 0.960 198 R CB -0.282 29.997 30.300 -0.035 0.000 0.856 198 R HN 0.083 nan 8.270 nan 0.000 0.436 199 R N 0.285 120.687 120.500 -0.163 0.000 2.082 199 R HA -0.154 4.222 4.340 0.060 0.000 0.234 199 R C 1.920 178.163 176.300 -0.095 0.000 1.136 199 R CA 1.816 57.803 56.100 -0.189 0.000 0.935 199 R CB -0.250 29.826 30.300 -0.373 0.000 0.842 199 R HN 0.073 nan 8.270 nan 0.000 0.430 200 F N 0.781 120.661 119.950 -0.116 0.000 2.126 200 F HA -0.153 4.410 4.527 0.060 0.000 0.299 200 F C 2.147 177.920 175.800 -0.045 0.000 1.096 200 F CA 0.997 58.921 58.000 -0.127 0.000 1.255 200 F CB -0.840 38.062 39.000 -0.163 0.000 0.997 200 F HN 0.045 nan 8.300 nan 0.000 0.479 201 L N -0.201 121.111 121.223 0.149 0.000 2.079 201 L HA -0.242 4.134 4.340 0.060 0.000 0.210 201 L C 2.524 179.436 176.870 0.070 0.000 1.081 201 L CA 1.745 56.634 54.840 0.081 0.000 0.752 201 L CB -0.782 41.305 42.059 0.047 0.000 0.896 201 L HN 0.262 nan 8.230 nan 0.000 0.433 202 S N -1.680 114.062 115.700 0.070 0.000 2.470 202 S HA -0.058 4.448 4.470 0.060 0.000 0.225 202 S C 1.550 176.211 174.600 0.101 0.000 1.006 202 S CA 0.505 58.746 58.200 0.068 0.000 0.934 202 S CB 0.021 63.251 63.200 0.051 0.000 0.778 202 S HN 0.501 nan 8.310 nan 0.000 0.517 203 E N 0.457 120.744 120.200 0.145 0.000 2.399 203 E HA 0.235 4.621 4.350 0.060 0.000 0.205 203 E C 0.296 177.024 176.600 0.215 0.000 0.906 203 E CA 0.366 56.887 56.400 0.202 0.000 0.998 203 E CB 1.448 31.310 29.700 0.270 0.000 1.002 203 E HN 0.546 nan 8.360 nan 0.000 0.501 204 V N -1.920 118.105 119.914 0.185 0.000 3.130 204 V HA 0.363 4.519 4.120 0.060 0.000 0.310 204 V C -0.312 175.826 176.094 0.073 0.000 1.158 204 V CA -0.837 61.557 62.300 0.157 0.000 1.029 204 V CB 2.229 34.166 31.823 0.190 0.000 1.057 204 V HN -0.195 nan 8.190 nan 0.000 0.436 205 D N -0.378 120.053 120.400 0.050 0.000 2.323 205 D HA 0.181 4.857 4.640 0.060 0.000 0.218 205 D C -0.419 175.658 176.300 -0.371 0.000 0.973 205 D CA 1.604 55.528 54.000 -0.126 0.000 0.890 205 D CB 0.421 41.184 40.800 -0.061 0.000 1.011 205 D HN 0.637 nan 8.370 nan 0.000 0.499 206 Y N -0.160 120.169 120.300 0.048 0.000 2.536 206 Y HA 0.498 5.085 4.550 0.061 0.000 0.347 206 Y C -0.162 175.734 175.900 -0.006 0.000 1.000 206 Y CA -0.808 57.312 58.100 0.034 0.000 1.051 206 Y CB 2.113 40.601 38.460 0.047 0.000 1.259 206 Y HN -0.332 nan 8.280 nan 0.000 0.468 207 L N 2.776 124.062 121.223 0.105 0.000 2.346 207 L HA 0.750 5.126 4.340 0.060 0.000 0.276 207 L C -1.218 175.665 176.870 0.021 0.000 1.006 207 L CA -1.080 53.731 54.840 -0.048 0.000 0.817 207 L CB 1.875 43.769 42.059 -0.275 0.000 1.272 207 L HN 0.334 nan 8.230 nan 0.000 0.421 208 V N 1.623 121.559 119.914 0.036 0.000 2.487 208 V HA 0.365 4.521 4.120 0.060 0.000 0.298 208 V C -0.662 175.355 176.094 -0.129 0.000 1.028 208 V CA -0.577 61.769 62.300 0.077 0.000 0.860 208 V CB 1.814 33.828 31.823 0.319 0.000 0.991 208 V HN 0.812 nan 8.190 nan 0.000 0.427 209 C N 5.590 124.675 119.300 -0.358 0.000 2.293 209 C HA 0.798 5.294 4.460 0.060 0.000 0.323 209 C C 0.172 174.937 174.990 -0.375 0.000 1.240 209 C CA -0.761 57.968 59.018 -0.481 0.000 1.497 209 C CB 0.376 27.497 27.740 -1.031 0.000 2.171 209 C HN 0.791 nan 8.230 nan 0.000 0.465 210 V N 0.099 119.914 119.914 -0.164 0.000 3.102 210 V HA 0.703 4.859 4.120 0.060 0.000 0.312 210 V C -0.888 175.212 176.094 0.011 0.000 1.135 210 V CA -0.551 61.715 62.300 -0.056 0.000 1.022 210 V CB 1.777 33.548 31.823 -0.087 0.000 1.056 210 V HN 0.579 nan 8.190 nan 0.000 0.436 211 D N 0.813 121.240 120.400 0.045 0.000 2.339 211 D HA 0.348 5.024 4.640 0.060 0.000 0.245 211 D C 0.664 176.889 176.300 -0.124 0.000 1.115 211 D CA 0.020 53.990 54.000 -0.051 0.000 0.917 211 D CB 2.089 42.841 40.800 -0.080 0.000 1.192 211 D HN 0.468 nan 8.370 nan 0.000 0.428 212 V N 1.288 121.058 119.914 -0.238 0.000 2.788 212 V HA -0.099 4.057 4.120 0.060 0.000 0.251 212 V C 0.367 176.355 176.094 -0.178 0.000 1.068 212 V CA 0.844 62.918 62.300 -0.378 0.000 1.090 212 V CB -0.199 31.482 31.823 -0.237 0.000 0.710 212 V HN 0.530 nan 8.190 nan 0.000 0.467 213 D N 1.029 121.209 120.400 -0.367 0.000 2.934 213 D HA 0.174 4.850 4.640 0.060 0.000 0.237 213 D C 0.016 176.069 176.300 -0.413 0.000 1.158 213 D CA 0.148 53.641 54.000 -0.844 0.000 0.971 213 D CB -0.004 40.023 40.800 -1.288 0.000 1.123 213 D HN 0.264 nan 8.370 nan 0.000 0.467 214 M N 0.586 120.096 119.600 -0.150 0.000 2.683 214 M HA 0.379 4.895 4.480 0.060 0.000 0.274 214 M C -0.714 175.574 176.300 -0.020 0.000 1.272 214 M CA -0.532 54.610 55.300 -0.263 0.000 0.833 214 M CB 2.514 34.713 32.600 -0.668 0.000 1.708 214 M HN 0.228 nan 8.290 nan 0.000 0.463 215 E N 0.417 120.515 120.200 -0.169 0.000 2.331 215 E HA 0.677 5.063 4.350 0.060 0.000 0.275 215 E C -1.778 174.820 176.600 -0.004 0.000 0.895 215 E CA -0.670 55.744 56.400 0.022 0.000 0.753 215 E CB 1.897 31.645 29.700 0.081 0.000 1.216 215 E HN 0.321 nan 8.360 nan 0.000 0.434 216 F N 1.403 121.465 119.950 0.187 0.000 2.412 216 F HA 0.378 4.942 4.527 0.061 0.000 0.348 216 F C 1.518 177.296 175.800 -0.036 0.000 1.102 216 F CA -0.346 57.746 58.000 0.153 0.000 1.196 216 F CB 1.150 40.227 39.000 0.127 0.000 1.144 216 F HN 0.471 nan 8.300 nan 0.000 0.541 217 R N 0.166 120.609 120.500 -0.095 0.000 2.469 217 R HA 0.175 4.551 4.340 0.060 0.000 0.250 217 R C -0.511 175.432 176.300 -0.595 0.000 0.909 217 R CA -0.005 55.937 56.100 -0.264 0.000 1.050 217 R CB 0.572 30.796 30.300 -0.128 0.000 1.256 217 R HN 0.561 nan 8.270 nan 0.000 0.550 218 D N -0.944 119.079 120.400 -0.628 0.000 2.692 218 D HA 0.025 4.701 4.640 0.060 0.000 0.303 218 D C -1.431 174.836 176.300 -0.056 0.000 1.278 218 D CA -0.810 52.981 54.000 -0.349 0.000 0.852 218 D CB 1.071 41.806 40.800 -0.109 0.000 1.375 218 D HN -0.015 nan 8.370 nan 0.000 0.453 219 H N -0.092 119.022 119.070 0.073 0.000 3.125 219 H HA 0.316 4.907 4.556 0.059 0.000 0.310 219 H C -0.850 174.553 175.328 0.124 0.000 0.980 219 H CA 0.723 56.857 56.048 0.143 0.000 1.422 219 H CB 0.264 30.107 29.762 0.135 0.000 1.432 219 H HN -0.078 nan 8.280 nan 0.000 0.577 220 V N 6.276 126.031 119.914 -0.266 0.000 2.380 220 V HA 0.517 4.673 4.120 0.060 0.000 0.286 220 V C 0.678 176.442 176.094 -0.551 0.000 1.015 220 V CA 0.211 62.458 62.300 -0.089 0.000 0.834 220 V CB 1.185 33.250 31.823 0.404 0.000 1.009 220 V HN 1.047 nan 8.190 nan 0.000 0.428 221 G N 2.206 110.628 108.800 -0.630 0.000 3.243 221 G HA2 0.513 4.509 3.960 0.060 0.000 0.248 221 G HA3 0.513 4.509 3.960 0.060 0.000 0.248 221 G C 0.811 175.373 174.900 -0.564 0.000 1.267 221 G CA 0.220 44.940 45.100 -0.634 0.000 0.906 221 G HN 0.801 nan 8.290 nan 0.000 0.592 222 V N -0.382 119.164 119.914 -0.612 0.000 3.241 222 V HA -0.014 4.142 4.120 0.060 0.000 0.269 222 V C 2.213 177.796 176.094 -0.852 0.000 1.151 222 V CA 2.191 63.916 62.300 -0.959 0.000 1.158 222 V CB -0.617 30.464 31.823 -1.236 0.000 0.764 222 V HN 0.743 nan 8.190 nan 0.000 0.508 223 E N 2.864 122.689 120.200 -0.626 0.000 2.267 223 E HA -0.266 4.120 4.350 0.060 0.000 0.197 223 E C 2.001 178.191 176.600 -0.683 0.000 0.998 223 E CA 2.207 58.188 56.400 -0.697 0.000 0.830 223 E CB -0.677 28.264 29.700 -1.265 0.000 0.751 223 E HN 0.880 nan 8.360 nan 0.000 0.491 224 I N -1.422 118.693 120.570 -0.759 0.000 3.059 224 I HA 0.122 4.328 4.170 0.060 0.000 0.270 224 I C 0.911 176.540 176.117 -0.813 0.000 1.238 224 I CA -0.157 60.583 61.300 -0.933 0.000 1.478 224 I CB -0.116 37.195 38.000 -1.148 0.000 1.097 224 I HN -0.152 nan 8.210 nan 0.000 0.455 225 L N 2.024 122.801 121.223 -0.743 0.000 2.380 225 L HA 0.432 4.808 4.340 0.060 0.000 0.273 225 L C 0.214 176.916 176.870 -0.280 0.000 1.138 225 L CA 0.308 54.721 54.840 -0.713 0.000 0.832 225 L CB 0.955 42.186 42.059 -1.380 0.000 1.124 225 L HN 0.233 nan 8.230 nan 0.000 0.454 226 T N 1.957 116.522 114.554 0.018 0.000 2.774 226 T HA 0.210 4.596 4.350 0.060 0.000 0.325 226 T C -2.372 172.559 174.700 0.385 0.000 1.753 226 T CA -0.680 61.561 62.100 0.236 0.000 1.024 226 T CB 1.483 70.440 68.868 0.148 0.000 1.628 226 T HN 0.196 nan 8.240 nan 0.000 0.497 227 P HA 0.111 nan 4.420 nan 0.000 0.216 227 P C -0.231 177.187 177.300 0.196 0.000 1.150 227 P CA 0.775 64.015 63.100 0.233 0.000 0.843 227 P CB 0.176 31.971 31.700 0.158 0.000 0.787 228 L N -1.286 120.054 121.223 0.195 0.000 2.562 228 L HA 0.472 4.848 4.340 0.060 0.000 0.266 228 L C -1.471 175.501 176.870 0.171 0.000 0.949 228 L CA -1.215 53.697 54.840 0.120 0.000 0.879 228 L CB 0.906 43.023 42.059 0.096 0.000 1.278 228 L HN -0.152 nan 8.230 nan 0.000 0.404 229 F N 2.402 122.377 119.950 0.042 0.000 2.588 229 F HA 1.033 5.596 4.527 0.059 0.000 0.314 229 F C 0.044 175.821 175.800 -0.038 0.000 1.069 229 F CA -0.503 57.482 58.000 -0.024 0.000 0.931 229 F CB 1.662 40.596 39.000 -0.110 0.000 1.260 229 F HN 0.610 nan 8.300 nan 0.000 0.465 230 G N 0.172 109.032 108.800 0.101 0.000 2.714 230 G HA2 0.625 4.621 3.960 0.060 0.000 0.292 230 G HA3 0.625 4.621 3.960 0.060 0.000 0.292 230 G C -1.768 173.276 174.900 0.239 0.000 1.308 230 G CA -1.118 44.003 45.100 0.034 0.000 0.964 230 G HN 0.761 nan 8.290 nan 0.000 0.484 231 T N 0.934 115.653 114.554 0.276 0.000 2.848 231 T HA 0.410 4.796 4.350 0.060 0.000 0.285 231 T C 0.143 174.966 174.700 0.204 0.000 0.995 231 T CA -0.348 61.830 62.100 0.130 0.000 0.970 231 T CB 1.332 70.230 68.868 0.051 0.000 0.976 231 T HN 0.348 nan 8.240 nan 0.000 0.441 232 L N 3.418 124.673 121.223 0.052 0.000 2.534 232 L HA 0.150 4.526 4.340 0.060 0.000 0.271 232 L C 0.946 177.946 176.870 0.216 0.000 1.178 232 L CA -0.323 54.555 54.840 0.063 0.000 0.907 232 L CB -0.136 41.902 42.059 -0.034 0.000 1.164 232 L HN 0.721 nan 8.230 nan 0.000 0.482 233 H N 6.391 125.585 119.070 0.207 0.000 3.034 233 H HA 0.013 4.605 4.556 0.060 0.000 0.324 233 H C -1.391 174.111 175.328 0.290 0.000 1.015 233 H CA -1.040 55.177 56.048 0.282 0.000 1.429 233 H CB 1.077 31.135 29.762 0.495 0.000 1.429 233 H HN 0.366 nan 8.280 nan 0.000 0.585 234 P HA -0.098 nan 4.420 nan 0.000 0.223 234 P C 0.787 178.243 177.300 0.260 0.000 1.151 234 P CA 0.881 64.160 63.100 0.300 0.000 0.787 234 P CB 0.443 32.022 31.700 -0.202 0.000 0.788 235 S N -1.465 114.347 115.700 0.186 0.000 2.496 235 S HA 0.138 4.644 4.470 0.060 0.000 0.224 235 S C 0.902 175.041 174.600 -0.769 0.000 0.996 235 S CA 0.555 58.471 58.200 -0.474 0.000 0.927 235 S CB -0.513 62.135 63.200 -0.920 0.000 0.774 235 S HN 0.187 nan 8.310 nan 0.000 0.524 236 F N -0.590 119.400 119.950 0.067 0.000 2.798 236 F HA 0.242 4.808 4.527 0.064 0.000 0.328 236 F C 1.265 177.158 175.800 0.156 0.000 1.098 236 F CA -0.971 57.037 58.000 0.013 0.000 1.172 236 F CB -0.125 38.789 39.000 -0.144 0.000 1.072 236 F HN 0.228 nan 8.300 nan 0.000 0.555 237 Y N -0.728 119.772 120.300 0.332 0.000 2.403 237 Y HA 0.159 4.744 4.550 0.057 0.000 0.291 237 Y C 1.804 177.912 175.900 0.347 0.000 1.143 237 Y CA 1.105 59.410 58.100 0.343 0.000 1.257 237 Y CB -1.051 37.596 38.460 0.312 0.000 0.984 237 Y HN -0.004 nan 8.280 nan 0.000 0.550 238 G N -0.153 108.497 108.800 -0.250 0.000 3.126 238 G HA2 0.157 4.152 3.960 0.060 0.000 0.224 238 G HA3 0.157 4.152 3.960 0.060 0.000 0.224 238 G C -0.058 174.862 174.900 0.034 0.000 1.142 238 G CA -0.145 44.901 45.100 -0.090 0.000 0.759 238 G HN 0.268 nan 8.290 nan 0.000 0.550 239 S N 0.304 116.094 115.700 0.150 0.000 2.610 239 S HA 0.503 5.009 4.470 0.060 0.000 0.273 239 S C 0.464 175.045 174.600 -0.030 0.000 1.274 239 S CA -0.391 57.882 58.200 0.121 0.000 1.023 239 S CB 1.578 64.960 63.200 0.302 0.000 0.962 239 S HN 0.178 nan 8.310 nan 0.000 0.523 240 S N 1.069 116.656 115.700 -0.188 0.000 2.592 240 S HA 0.099 4.605 4.470 0.060 0.000 0.271 240 S C 1.663 175.782 174.600 -0.803 0.000 1.326 240 S CA -0.714 57.280 58.200 -0.343 0.000 1.024 240 S CB 0.623 63.697 63.200 -0.210 0.000 0.921 240 S HN 0.746 nan 8.310 nan 0.000 0.527 241 R N 2.070 122.022 120.500 -0.913 0.000 2.120 241 R HA -0.118 4.258 4.340 0.060 0.000 0.234 241 R C 1.303 177.162 176.300 -0.735 0.000 1.123 241 R CA 1.502 56.817 56.100 -1.309 0.000 0.975 241 R CB -0.515 29.476 30.300 -0.517 0.000 0.866 241 R HN 0.615 nan 8.270 nan 0.000 0.446 242 E N 1.699 121.654 120.200 -0.407 0.000 2.160 242 E HA -0.179 4.207 4.350 0.060 0.000 0.195 242 E C 1.850 178.319 176.600 -0.219 0.000 0.991 242 E CA 1.510 57.776 56.400 -0.223 0.000 0.810 242 E CB -0.285 29.331 29.700 -0.140 0.000 0.742 242 E HN 0.563 nan 8.360 nan 0.000 0.466 243 A N 1.110 123.756 122.820 -0.290 0.000 2.123 243 A HA 0.121 4.477 4.320 0.060 0.000 0.214 243 A C 0.975 178.434 177.584 -0.208 0.000 1.152 243 A CA -0.409 51.522 52.037 -0.177 0.000 0.728 243 A CB -0.544 18.400 19.000 -0.093 0.000 0.814 243 A HN 0.157 nan 8.150 nan 0.000 0.464 244 F N 1.313 120.979 119.950 -0.473 0.000 2.607 244 F HA 0.022 4.584 4.527 0.059 0.000 0.374 244 F C 1.522 176.826 175.800 -0.826 0.000 1.104 244 F CA 0.401 57.849 58.000 -0.920 0.000 1.296 244 F CB 0.666 38.969 39.000 -1.163 0.000 1.085 244 F HN 0.172 nan 8.300 nan 0.000 0.584 245 T N 1.184 115.182 114.554 -0.926 0.000 3.467 245 T HA 0.178 4.564 4.350 0.060 0.000 0.232 245 T C -0.089 174.644 174.700 0.054 0.000 0.876 245 T CA -0.370 61.502 62.100 -0.380 0.000 0.939 245 T CB -1.172 67.517 68.868 -0.299 0.000 1.165 245 T HN 0.355 nan 8.240 nan 0.000 0.615 246 Y N 0.872 121.254 120.300 0.137 0.000 2.459 246 Y HA 0.201 4.788 4.550 0.061 0.000 0.349 246 Y C 1.190 177.170 175.900 0.133 0.000 1.266 246 Y CA -1.222 57.004 58.100 0.209 0.000 1.483 246 Y CB 0.444 38.989 38.460 0.142 0.000 1.362 246 Y HN 0.233 nan 8.280 nan 0.000 0.628 247 E N 1.424 121.786 120.200 0.271 0.000 2.351 247 E HA 0.005 4.391 4.350 0.060 0.000 0.266 247 E C -0.061 176.672 176.600 0.221 0.000 1.031 247 E CA 0.030 56.522 56.400 0.153 0.000 0.911 247 E CB 0.492 30.220 29.700 0.047 0.000 0.986 247 E HN 0.379 nan 8.360 nan 0.000 0.446 248 R N 3.743 124.375 120.500 0.220 0.000 2.397 248 R HA 0.194 4.570 4.340 0.060 0.000 0.241 248 R C -0.082 176.387 176.300 0.282 0.000 0.914 248 R CA -0.026 56.261 56.100 0.311 0.000 1.071 248 R CB 0.131 30.544 30.300 0.188 0.000 1.116 248 R HN 0.380 nan 8.270 nan 0.000 0.524 249 R N 1.512 122.088 120.500 0.127 0.000 2.202 249 R HA 0.191 4.567 4.340 0.060 0.000 0.334 249 R C -1.751 174.372 176.300 -0.295 0.000 1.036 249 R CA -1.694 54.358 56.100 -0.080 0.000 0.878 249 R CB 0.838 31.106 30.300 -0.053 0.000 1.067 249 R HN -0.192 nan 8.270 nan 0.000 0.457 250 P HA -0.170 nan 4.420 nan 0.000 0.222 250 P C 0.396 177.491 177.300 -0.341 0.000 1.142 250 P CA 1.058 63.579 63.100 -0.966 0.000 0.788 250 P CB 0.355 31.570 31.700 -0.807 0.000 0.767 251 Q N -1.336 118.342 119.800 -0.205 0.000 2.435 251 Q HA 0.044 4.420 4.340 0.060 0.000 0.207 251 Q C 0.910 176.885 176.000 -0.041 0.000 0.956 251 Q CA 0.484 56.228 55.803 -0.098 0.000 0.917 251 Q CB -0.373 28.320 28.738 -0.076 0.000 0.997 251 Q HN 0.099 nan 8.270 nan 0.000 0.497 252 S N -0.239 115.448 115.700 -0.021 0.000 2.541 252 S HA 0.107 4.613 4.470 0.060 0.000 0.283 252 S C 0.784 175.425 174.600 0.069 0.000 1.196 252 S CA -0.660 57.559 58.200 0.032 0.000 1.062 252 S CB 0.850 64.063 63.200 0.023 0.000 1.009 252 S HN 0.059 nan 8.310 nan 0.000 0.502 253 Q N 2.826 122.681 119.800 0.092 0.000 2.291 253 Q HA -0.026 4.350 4.340 0.060 0.000 0.206 253 Q C 1.795 177.836 176.000 0.068 0.000 0.976 253 Q CA 1.405 57.272 55.803 0.107 0.000 0.875 253 Q CB -0.612 28.217 28.738 0.152 0.000 0.927 253 Q HN 0.784 nan 8.270 nan 0.000 0.450 254 A N -0.337 122.453 122.820 -0.050 0.000 2.251 254 A HA -0.023 4.333 4.320 0.060 0.000 0.209 254 A C 0.360 177.906 177.584 -0.064 0.000 1.187 254 A CA -0.466 51.456 52.037 -0.193 0.000 0.823 254 A CB -0.463 18.193 19.000 -0.573 0.000 0.846 254 A HN 0.283 nan 8.150 nan 0.000 0.486 255 Y N 0.855 121.099 120.300 -0.094 0.000 2.717 255 Y HA 0.336 4.922 4.550 0.060 0.000 0.330 255 Y C -0.372 175.479 175.900 -0.082 0.000 1.217 255 Y CA -0.222 57.840 58.100 -0.063 0.000 1.506 255 Y CB -0.024 38.413 38.460 -0.038 0.000 1.268 255 Y HN 0.200 nan 8.280 nan 0.000 0.561 256 I N 9.428 129.627 120.570 -0.618 0.000 2.468 256 I HA 0.309 4.515 4.170 0.060 0.000 0.285 256 I C -2.375 173.330 176.117 -0.686 0.000 1.039 256 I CA -2.286 58.603 61.300 -0.686 0.000 1.074 256 I CB 1.935 39.581 38.000 -0.589 0.000 1.228 256 I HN 0.517 nan 8.210 nan 0.000 0.436 257 P HA 0.080 nan 4.420 nan 0.000 0.270 257 P C 0.403 177.663 177.300 -0.067 0.000 1.223 257 P CA -0.394 62.522 63.100 -0.306 0.000 0.785 257 P CB 0.709 32.301 31.700 -0.180 0.000 0.923 258 K N 1.308 121.716 120.400 0.014 0.000 2.280 258 K HA -0.130 4.226 4.320 0.060 0.000 0.202 258 K C 0.748 177.347 176.600 -0.001 0.000 1.047 258 K CA 1.507 57.807 56.287 0.023 0.000 0.942 258 K CB -0.523 31.987 32.500 0.017 0.000 0.739 258 K HN 0.606 nan 8.250 nan 0.000 0.457 259 D N -0.138 120.257 120.400 -0.009 0.000 2.340 259 D HA 0.019 4.694 4.640 0.060 0.000 0.217 259 D C 0.044 176.336 176.300 -0.013 0.000 1.081 259 D CA 0.021 54.011 54.000 -0.016 0.000 0.842 259 D CB 0.047 40.838 40.800 -0.014 0.000 0.934 259 D HN 0.101 nan 8.370 nan 0.000 0.511 260 E N -0.328 119.870 120.200 -0.005 0.000 2.263 260 E HA 0.647 5.033 4.350 0.060 0.000 0.264 260 E C -0.247 176.425 176.600 0.119 0.000 0.923 260 E CA -1.157 55.242 56.400 -0.001 0.000 0.802 260 E CB 2.086 31.734 29.700 -0.087 0.000 1.228 260 E HN 0.188 nan 8.360 nan 0.000 0.417 261 G N 1.588 110.460 108.800 0.119 0.000 2.801 261 G HA2 -0.088 3.908 3.960 0.060 0.000 0.648 261 G HA3 -0.088 3.908 3.960 0.060 0.000 0.648 261 G C -0.548 174.495 174.900 0.239 0.000 1.415 261 G CA -0.707 44.581 45.100 0.314 0.000 0.887 261 G HN 0.513 nan 8.290 nan 0.000 0.627 262 D N 0.259 120.764 120.400 0.174 0.000 2.320 262 D HA 0.242 4.918 4.640 0.060 0.000 0.228 262 D C 0.709 176.793 176.300 -0.360 0.000 0.978 262 D CA 1.316 55.234 54.000 -0.136 0.000 0.905 262 D CB 0.318 41.097 40.800 -0.034 0.000 1.051 262 D HN 0.347 nan 8.370 nan 0.000 0.471 263 F N -1.304 118.763 119.950 0.195 0.000 2.643 263 F HA 0.324 4.887 4.527 0.061 0.000 0.314 263 F C -0.912 174.463 175.800 -0.708 0.000 1.096 263 F CA -1.369 56.491 58.000 -0.233 0.000 0.953 263 F CB 1.767 40.448 39.000 -0.532 0.000 1.345 263 F HN -0.290 nan 8.300 nan 0.000 0.468 264 Y N 2.031 121.738 120.300 -0.989 0.000 2.434 264 Y HA 0.453 5.039 4.550 0.059 0.000 0.341 264 Y C -1.183 174.529 175.900 -0.314 0.000 0.965 264 Y CA -1.022 56.586 58.100 -0.821 0.000 1.205 264 Y CB 0.169 37.878 38.460 -1.251 0.000 1.121 264 Y HN 0.365 nan 8.280 nan 0.000 0.507 265 Y N 5.583 125.705 120.300 -0.297 0.000 2.320 265 Y HA 0.313 4.899 4.550 0.059 0.000 0.324 265 Y C 0.358 176.181 175.900 -0.129 0.000 1.190 265 Y CA -0.742 57.299 58.100 -0.098 0.000 1.215 265 Y CB 1.026 39.456 38.460 -0.052 0.000 1.221 265 Y HN 0.545 nan 8.280 nan 0.000 0.486 266 M N 1.630 121.369 119.600 0.232 0.000 2.233 266 M HA 0.350 4.866 4.480 0.060 0.000 0.355 266 M C 1.177 177.598 176.300 0.203 0.000 1.191 266 M CA 0.069 55.487 55.300 0.197 0.000 1.101 266 M CB 1.102 33.738 32.600 0.059 0.000 1.592 266 M HN 0.949 nan 8.290 nan 0.000 0.461 267 G N 2.186 111.089 108.800 0.172 0.000 2.559 267 G HA2 -0.040 3.956 3.960 0.060 0.000 0.216 267 G HA3 -0.040 3.956 3.960 0.060 0.000 0.216 267 G C 0.958 176.050 174.900 0.319 0.000 1.126 267 G CA 0.736 45.966 45.100 0.216 0.000 0.778 267 G HN 0.854 nan 8.290 nan 0.000 0.543 268 A N -0.565 122.401 122.820 0.243 0.000 2.235 268 A HA 0.513 4.869 4.320 0.060 0.000 0.208 268 A C 0.326 178.117 177.584 0.345 0.000 1.172 268 A CA 0.002 52.165 52.037 0.210 0.000 0.786 268 A CB -0.177 18.880 19.000 0.095 0.000 0.804 268 A HN 0.434 nan 8.150 nan 0.000 0.479 269 F N 0.361 120.459 119.950 0.246 0.000 3.395 269 F HA 0.451 5.012 4.527 0.058 0.000 0.382 269 F C -1.340 174.623 175.800 0.271 0.000 1.264 269 F CA -1.523 56.619 58.000 0.236 0.000 1.277 269 F CB 0.774 39.976 39.000 0.337 0.000 1.780 269 F HN 0.181 nan 8.300 nan 0.000 0.691 270 F N 3.006 123.171 119.950 0.358 0.000 2.692 270 F HA 1.041 5.604 4.527 0.059 0.000 0.320 270 F C -0.377 175.095 175.800 -0.546 0.000 1.123 270 F CA -0.649 57.233 58.000 -0.196 0.000 0.961 270 F CB 1.621 40.494 39.000 -0.212 0.000 1.383 270 F HN 0.520 nan 8.300 nan 0.000 0.483 271 G N -0.953 107.176 108.800 -1.119 0.000 2.335 271 G HA2 0.663 4.659 3.960 0.060 0.000 0.291 271 G HA3 0.663 4.659 3.960 0.060 0.000 0.291 271 G C -0.826 173.706 174.900 -0.614 0.000 1.261 271 G CA 0.085 44.710 45.100 -0.793 0.000 0.871 271 G HN 2.152 nan 8.290 nan 0.000 0.491 272 G N -1.304 107.467 108.800 -0.048 0.000 2.350 272 G HA2 0.593 4.589 3.960 0.060 0.000 0.276 272 G HA3 0.593 4.589 3.960 0.060 0.000 0.276 272 G C 0.125 175.208 174.900 0.306 0.000 1.313 272 G CA 0.783 46.011 45.100 0.213 0.000 0.903 272 G HN 2.201 nan 8.290 nan 0.000 0.490 273 S N -0.610 115.207 115.700 0.195 0.000 2.584 273 S HA 0.388 4.894 4.470 0.060 0.000 0.270 273 S C 1.624 176.191 174.600 -0.054 0.000 1.346 273 S CA 0.284 58.442 58.200 -0.071 0.000 1.018 273 S CB 1.470 64.604 63.200 -0.110 0.000 0.899 273 S HN 1.412 nan 8.310 nan 0.000 0.542 274 V N 1.970 121.824 119.914 -0.101 0.000 2.287 274 V HA -0.238 3.918 4.120 0.060 0.000 0.248 274 V C 2.938 179.018 176.094 -0.024 0.000 1.053 274 V CA 2.423 64.692 62.300 -0.052 0.000 1.027 274 V CB -1.346 30.466 31.823 -0.017 0.000 0.646 274 V HN 1.030 nan 8.190 nan 0.000 0.447 275 Q N -0.361 119.423 119.800 -0.027 0.000 2.077 275 Q HA -0.262 4.114 4.340 0.060 0.000 0.206 275 Q C 2.286 178.279 176.000 -0.012 0.000 0.989 275 Q CA 2.044 57.839 55.803 -0.013 0.000 0.853 275 Q CB -0.082 28.650 28.738 -0.011 0.000 0.907 275 Q HN 0.603 nan 8.270 nan 0.000 0.418 276 E N -0.376 119.820 120.200 -0.006 0.000 2.107 276 E HA -0.104 4.282 4.350 0.060 0.000 0.191 276 E C 2.157 178.736 176.600 -0.036 0.000 0.982 276 E CA 0.961 57.363 56.400 0.003 0.000 0.809 276 E CB -0.067 29.657 29.700 0.039 0.000 0.756 276 E HN 0.268 nan 8.360 nan 0.000 0.459 277 V N 1.543 121.436 119.914 -0.035 0.000 2.407 277 V HA -0.261 3.895 4.120 0.060 0.000 0.248 277 V C 2.355 178.409 176.094 -0.067 0.000 1.055 277 V CA 1.709 63.982 62.300 -0.046 0.000 1.049 277 V CB -0.493 31.303 31.823 -0.045 0.000 0.662 277 V HN 0.243 nan 8.190 nan 0.000 0.455 278 Q N -0.466 119.307 119.800 -0.044 0.000 2.119 278 Q HA -0.162 4.214 4.340 0.060 0.000 0.201 278 Q C 2.498 178.442 176.000 -0.093 0.000 0.972 278 Q CA 1.353 57.131 55.803 -0.042 0.000 0.847 278 Q CB -0.201 28.536 28.738 -0.002 0.000 0.903 278 Q HN 0.569 nan 8.270 nan 0.000 0.433 279 R N 0.440 120.882 120.500 -0.096 0.000 2.083 279 R HA -0.145 4.231 4.340 0.060 0.000 0.237 279 R C 2.374 178.493 176.300 -0.302 0.000 1.137 279 R CA 1.262 57.291 56.100 -0.119 0.000 0.951 279 R CB -0.426 29.849 30.300 -0.043 0.000 0.851 279 R HN 0.268 nan 8.270 nan 0.000 0.434 280 L N 0.781 121.717 121.223 -0.478 0.000 2.027 280 L HA -0.172 4.204 4.340 0.060 0.000 0.206 280 L C 2.440 178.913 176.870 -0.662 0.000 1.074 280 L CA 2.084 56.298 54.840 -1.043 0.000 0.745 280 L CB -0.528 41.023 42.059 -0.846 0.000 0.898 280 L HN 0.326 nan 8.230 nan 0.000 0.433 281 T N -2.721 111.625 114.554 -0.348 0.000 2.821 281 T HA -0.253 4.133 4.350 0.060 0.000 0.267 281 T C 2.010 176.605 174.700 -0.175 0.000 1.046 281 T CA 1.285 63.251 62.100 -0.223 0.000 1.139 281 T CB -0.495 68.309 68.868 -0.108 0.000 0.871 281 T HN 0.384 nan 8.240 nan 0.000 0.454 282 R N 1.410 121.817 120.500 -0.155 0.000 2.073 282 R HA 0.019 4.395 4.340 0.060 0.000 0.234 282 R C 2.747 178.986 176.300 -0.101 0.000 1.134 282 R CA 1.447 57.493 56.100 -0.089 0.000 0.952 282 R CB -0.803 29.451 30.300 -0.077 0.000 0.850 282 R HN 0.482 nan 8.270 nan 0.000 0.433 283 A N 0.375 123.099 122.820 -0.160 0.000 1.877 283 A HA -0.184 4.172 4.320 0.060 0.000 0.216 283 A C 2.489 180.009 177.584 -0.106 0.000 1.186 283 A CA 1.626 53.604 52.037 -0.098 0.000 0.620 283 A CB -0.929 18.055 19.000 -0.025 0.000 0.822 283 A HN 0.607 nan 8.150 nan 0.000 0.443 284 C N -1.724 117.463 119.300 -0.189 0.000 2.440 284 C HA -0.050 4.446 4.460 0.060 0.000 0.278 284 C C 2.648 177.525 174.990 -0.189 0.000 1.295 284 C CA 1.213 60.128 59.018 -0.171 0.000 1.738 284 C CB -1.457 26.158 27.740 -0.208 0.000 1.987 284 C HN 0.833 nan 8.230 nan 0.000 0.492 285 H N 1.108 120.038 119.070 -0.234 0.000 2.326 285 H HA -0.107 4.485 4.556 0.060 0.000 0.301 285 H C 2.186 177.404 175.328 -0.184 0.000 1.081 285 H CA 1.933 57.852 56.048 -0.216 0.000 1.334 285 H CB -0.473 29.169 29.762 -0.199 0.000 1.385 285 H HN 0.513 nan 8.280 nan 0.000 0.504 286 Q N -0.242 119.376 119.800 -0.302 0.000 2.061 286 Q HA -0.141 4.235 4.340 0.060 0.000 0.204 286 Q C 2.541 178.416 176.000 -0.207 0.000 0.984 286 Q CA 1.508 57.134 55.803 -0.295 0.000 0.846 286 Q CB -0.233 28.406 28.738 -0.166 0.000 0.902 286 Q HN 0.608 nan 8.270 nan 0.000 0.421 287 A N 0.645 123.375 122.820 -0.151 0.000 1.933 287 A HA -0.188 4.168 4.320 0.060 0.000 0.218 287 A C 2.040 179.523 177.584 -0.169 0.000 1.175 287 A CA 1.451 53.440 52.037 -0.080 0.000 0.628 287 A CB -0.483 18.557 19.000 0.067 0.000 0.814 287 A HN 0.304 nan 8.150 nan 0.000 0.444 288 M N -1.249 118.110 119.600 -0.401 0.000 2.175 288 M HA -0.108 4.408 4.480 0.060 0.000 0.264 288 M C 2.340 178.550 176.300 -0.150 0.000 1.063 288 M CA 1.481 56.569 55.300 -0.354 0.000 1.119 288 M CB -0.412 31.971 32.600 -0.362 0.000 1.377 288 M HN 0.418 nan 8.290 nan 0.000 0.415 289 M N -0.622 118.865 119.600 -0.188 0.000 2.132 289 M HA -0.166 4.350 4.480 0.060 0.000 0.263 289 M C 2.169 178.416 176.300 -0.089 0.000 1.065 289 M CA 1.216 56.425 55.300 -0.150 0.000 1.122 289 M CB -0.483 31.967 32.600 -0.251 0.000 1.365 289 M HN 0.116 nan 8.290 nan 0.000 0.411 290 V N 0.568 120.433 119.914 -0.082 0.000 2.255 290 V HA -0.295 3.861 4.120 0.060 0.000 0.247 290 V C 1.752 177.841 176.094 -0.008 0.000 1.051 290 V CA 2.090 64.368 62.300 -0.037 0.000 1.018 290 V CB -0.771 31.039 31.823 -0.022 0.000 0.641 290 V HN 0.381 nan 8.190 nan 0.000 0.445 291 D N -0.504 119.907 120.400 0.018 0.000 2.116 291 D HA -0.196 4.480 4.640 0.060 0.000 0.193 291 D C 2.372 178.686 176.300 0.024 0.000 0.998 291 D CA 1.370 55.399 54.000 0.047 0.000 0.836 291 D CB -0.255 40.617 40.800 0.121 0.000 0.951 291 D HN 0.483 nan 8.370 nan 0.000 0.449 292 Q N -0.196 119.609 119.800 0.009 0.000 2.061 292 Q HA -0.149 4.227 4.340 0.060 0.000 0.204 292 Q C 2.218 178.218 176.000 -0.000 0.000 0.984 292 Q CA 1.494 57.300 55.803 0.006 0.000 0.846 292 Q CB -0.202 28.534 28.738 -0.003 0.000 0.902 292 Q HN 0.269 nan 8.270 nan 0.000 0.421 293 A N 1.240 124.054 122.820 -0.010 0.000 1.978 293 A HA -0.188 4.168 4.320 0.060 0.000 0.220 293 A C 1.366 178.946 177.584 -0.007 0.000 1.170 293 A CA 1.612 53.643 52.037 -0.011 0.000 0.636 293 A CB -0.566 18.423 19.000 -0.018 0.000 0.810 293 A HN 0.445 nan 8.150 nan 0.000 0.448 294 N N -0.850 117.848 118.700 -0.003 0.000 2.383 294 N HA 0.298 5.074 4.740 0.060 0.000 0.192 294 N C 0.760 176.268 175.510 -0.002 0.000 1.141 294 N CA 0.288 53.336 53.050 -0.004 0.000 0.851 294 N CB 0.133 38.618 38.487 -0.003 0.000 0.976 294 N HN 0.577 nan 8.380 nan 0.000 0.465 295 G N 1.743 110.544 108.800 0.002 0.000 2.221 295 G HA2 -0.282 3.714 3.960 0.060 0.000 0.265 295 G HA3 -0.282 3.714 3.960 0.060 0.000 0.265 295 G C -0.175 174.728 174.900 0.004 0.000 1.041 295 G CA 0.209 45.310 45.100 0.002 0.000 0.807 295 G HN 0.420 nan 8.290 nan 0.000 0.502 296 I N -1.003 119.575 120.570 0.013 0.000 2.647 296 I HA 0.728 4.934 4.170 0.060 0.000 0.295 296 I C -1.073 175.067 176.117 0.039 0.000 1.078 296 I CA -1.358 59.952 61.300 0.016 0.000 1.048 296 I CB 2.068 40.072 38.000 0.007 0.000 1.239 296 I HN 0.064 nan 8.210 nan 0.000 0.421 297 E N 5.947 126.168 120.200 0.034 0.000 2.216 297 E HA 0.637 5.023 4.350 0.060 0.000 0.260 297 E C -0.836 175.770 176.600 0.010 0.000 0.880 297 E CA -0.554 55.886 56.400 0.066 0.000 0.765 297 E CB 1.812 31.565 29.700 0.088 0.000 1.174 297 E HN 0.699 nan 8.360 nan 0.000 0.417 298 A N 3.706 126.548 122.820 0.038 0.000 2.520 298 A HA 0.041 4.397 4.320 0.060 0.000 0.235 298 A C 1.444 178.881 177.584 -0.245 0.000 1.065 298 A CA 0.386 52.379 52.037 -0.073 0.000 0.764 298 A CB 0.500 19.435 19.000 -0.109 0.000 1.002 298 A HN 0.860 nan 8.150 nan 0.000 0.502 299 V N 1.639 121.403 119.914 -0.251 0.000 2.324 299 V HA -0.209 3.946 4.120 0.060 0.000 0.250 299 V C 1.092 176.666 176.094 -0.867 0.000 1.060 299 V CA 2.185 64.198 62.300 -0.478 0.000 1.042 299 V CB -0.386 31.246 31.823 -0.318 0.000 0.650 299 V HN 0.860 nan 8.190 nan 0.000 0.450 300 W N -0.181 120.971 121.300 -0.248 0.000 2.357 300 W HA 0.420 5.117 4.660 0.062 0.000 0.386 300 W C 1.033 177.493 176.519 -0.099 0.000 0.889 300 W CA -0.126 57.110 57.345 -0.182 0.000 2.425 300 W CB 0.032 29.542 29.460 0.083 0.000 1.244 300 W HN 0.422 nan 8.180 nan 0.000 0.646 301 H N -0.307 118.887 119.070 0.207 0.000 1.452 301 H HA -0.303 4.289 4.556 0.059 0.000 0.090 301 H C 1.460 176.942 175.328 0.257 0.000 0.789 301 H CA 1.697 57.860 56.048 0.191 0.000 1.901 301 H CB -1.663 28.183 29.762 0.141 0.000 2.257 301 H HN 0.240 nan 8.280 nan 0.000 0.961 302 D N 1.374 121.967 120.400 0.320 0.000 2.310 302 D HA -0.086 4.590 4.640 0.060 0.000 0.212 302 D C 1.637 178.027 176.300 0.150 0.000 0.965 302 D CA 1.609 55.732 54.000 0.205 0.000 0.879 302 D CB -0.547 40.278 40.800 0.041 0.000 0.921 302 D HN 0.691 nan 8.370 nan 0.000 0.510 303 E N 0.482 120.792 120.200 0.183 0.000 2.110 303 E HA -0.163 4.223 4.350 0.060 0.000 0.193 303 E C 1.565 178.217 176.600 0.087 0.000 0.988 303 E CA 1.153 57.625 56.400 0.120 0.000 0.804 303 E CB 0.057 29.876 29.700 0.198 0.000 0.745 303 E HN 0.175 nan 8.360 nan 0.000 0.458 304 S N -0.279 115.510 115.700 0.149 0.000 2.368 304 S HA -0.161 4.345 4.470 0.060 0.000 0.225 304 S C 1.615 176.159 174.600 -0.094 0.000 1.030 304 S CA 1.435 59.667 58.200 0.054 0.000 0.999 304 S CB -0.400 62.795 63.200 -0.008 0.000 0.844 304 S HN 0.467 nan 8.310 nan 0.000 0.459 305 H N 0.609 119.690 119.070 0.020 0.000 2.389 305 H HA 0.054 4.646 4.556 0.060 0.000 0.299 305 H C 2.058 177.351 175.328 -0.058 0.000 1.081 305 H CA 1.189 57.227 56.048 -0.017 0.000 1.345 305 H CB -0.260 29.485 29.762 -0.028 0.000 1.393 305 H HN 0.178 nan 8.280 nan 0.000 0.520 306 L N 0.651 121.866 121.223 -0.013 0.000 2.046 306 L HA -0.175 4.201 4.340 0.060 0.000 0.208 306 L C 1.757 178.582 176.870 -0.075 0.000 1.077 306 L CA 1.662 56.409 54.840 -0.156 0.000 0.747 306 L CB -0.503 41.380 42.059 -0.294 0.000 0.896 306 L HN 0.261 nan 8.230 nan 0.000 0.432 307 N N -0.142 118.528 118.700 -0.050 0.000 2.120 307 N HA -0.232 4.544 4.740 0.060 0.000 0.188 307 N C 1.857 177.318 175.510 -0.082 0.000 1.024 307 N CA 1.417 54.461 53.050 -0.009 0.000 0.852 307 N CB -0.098 38.370 38.487 -0.031 0.000 1.003 307 N HN 0.282 nan 8.380 nan 0.000 0.424 308 K N 0.866 121.204 120.400 -0.104 0.000 2.026 308 K HA -0.150 4.206 4.320 0.060 0.000 0.208 308 K C 2.012 178.600 176.600 -0.020 0.000 1.048 308 K CA 1.093 57.311 56.287 -0.114 0.000 0.929 308 K CB -0.807 31.646 32.500 -0.079 0.000 0.713 308 K HN 0.174 nan 8.250 nan 0.000 0.439 309 Y N 0.615 120.874 120.300 -0.067 0.000 2.165 309 Y HA -0.122 4.464 4.550 0.060 0.000 0.286 309 Y C 1.582 177.484 175.900 0.004 0.000 1.155 309 Y CA 1.880 59.975 58.100 -0.008 0.000 1.164 309 Y CB -0.008 38.382 38.460 -0.116 0.000 0.978 309 Y HN 0.026 nan 8.280 nan 0.000 0.513 310 L N -0.617 120.614 121.223 0.013 0.000 2.395 310 L HA -0.116 4.260 4.340 0.060 0.000 0.218 310 L C 2.150 178.959 176.870 -0.101 0.000 1.130 310 L CA 0.293 55.062 54.840 -0.117 0.000 0.826 310 L CB -0.396 41.434 42.059 -0.381 0.000 0.941 310 L HN 0.316 nan 8.230 nan 0.000 0.451 311 L N -0.108 121.066 121.223 -0.082 0.000 2.056 311 L HA -0.118 4.258 4.340 0.060 0.000 0.207 311 L C 2.535 179.242 176.870 -0.272 0.000 1.078 311 L CA 1.737 56.491 54.840 -0.144 0.000 0.749 311 L CB -0.373 41.578 42.059 -0.180 0.000 0.901 311 L HN 0.099 nan 8.230 nan 0.000 0.433 312 R N -1.107 119.201 120.500 -0.319 0.000 2.280 312 R HA 0.169 4.545 4.340 0.060 0.000 0.195 312 R C -0.161 175.659 176.300 -0.800 0.000 0.935 312 R CA 0.251 56.053 56.100 -0.496 0.000 1.033 312 R CB -0.474 29.536 30.300 -0.483 0.000 0.964 312 R HN 0.499 nan 8.270 nan 0.000 0.489 313 H N 0.486 119.250 119.070 -0.509 0.000 2.953 313 H HA 0.252 4.844 4.556 0.060 0.000 0.290 313 H C -0.572 174.516 175.328 -0.401 0.000 1.113 313 H CA -0.703 55.048 56.048 -0.494 0.000 1.454 313 H CB 0.949 30.251 29.762 -0.767 0.000 1.525 313 H HN -0.376 nan 8.280 nan 0.000 0.505 314 K N 3.820 123.995 120.400 -0.375 0.000 2.412 314 K HA 0.127 4.482 4.320 0.060 0.000 0.281 314 K C -2.351 174.160 176.600 -0.149 0.000 1.027 314 K CA -1.771 54.183 56.287 -0.555 0.000 0.989 314 K CB 0.283 31.981 32.500 -1.336 0.000 0.935 314 K HN 0.444 nan 8.250 nan 0.000 0.475 315 P HA 0.031 nan 4.420 nan 0.000 0.271 315 P C 0.524 178.058 177.300 0.390 0.000 1.218 315 P CA -0.104 63.116 63.100 0.200 0.000 0.780 315 P CB 0.417 32.222 31.700 0.174 0.000 0.901 316 T N -1.190 113.531 114.554 0.278 0.000 3.088 316 T HA 0.129 4.515 4.350 0.060 0.000 0.259 316 T C 0.555 175.382 174.700 0.211 0.000 1.122 316 T CA 0.608 62.869 62.100 0.268 0.000 1.095 316 T CB -0.023 68.964 68.868 0.200 0.000 0.930 316 T HN 0.360 nan 8.240 nan 0.000 0.508 317 K N 0.141 120.659 120.400 0.198 0.000 2.532 317 K HA 0.673 5.029 4.320 0.060 0.000 0.265 317 K C -1.891 174.774 176.600 0.110 0.000 0.948 317 K CA -0.906 55.433 56.287 0.087 0.000 0.842 317 K CB 3.163 35.635 32.500 -0.048 0.000 1.392 317 K HN -0.118 nan 8.250 nan 0.000 0.436 318 V N 2.905 122.820 119.914 0.001 0.000 2.588 318 V HA 0.393 4.549 4.120 0.060 0.000 0.304 318 V C -0.494 175.452 176.094 -0.246 0.000 1.042 318 V CA -0.949 61.336 62.300 -0.025 0.000 0.877 318 V CB 1.564 33.370 31.823 -0.029 0.000 0.996 318 V HN 0.551 nan 8.190 nan 0.000 0.425 319 L N 3.952 124.983 121.223 -0.321 0.000 2.326 319 L HA 0.466 4.842 4.340 0.060 0.000 0.278 319 L C 0.975 177.583 176.870 -0.436 0.000 1.092 319 L CA -0.098 54.412 54.840 -0.551 0.000 0.810 319 L CB 1.616 43.168 42.059 -0.845 0.000 1.153 319 L HN 0.852 nan 8.230 nan 0.000 0.439 320 S N 2.510 117.869 115.700 -0.568 0.000 2.596 320 S HA 0.215 4.721 4.470 0.060 0.000 0.260 320 S C -1.914 172.447 174.600 -0.398 0.000 1.336 320 S CA -1.041 56.628 58.200 -0.885 0.000 0.993 320 S CB 0.615 62.678 63.200 -1.894 0.000 0.923 320 S HN 0.461 nan 8.310 nan 0.000 0.567 321 P HA 0.022 nan 4.420 nan 0.000 0.236 321 P C 0.675 177.952 177.300 -0.038 0.000 1.172 321 P CA 0.681 63.750 63.100 -0.051 0.000 0.759 321 P CB -0.186 31.548 31.700 0.056 0.000 0.843 322 E N -1.259 118.803 120.200 -0.229 0.000 2.171 322 E HA -0.214 4.172 4.350 0.060 0.000 0.197 322 E C 0.905 177.363 176.600 -0.237 0.000 0.997 322 E CA 1.196 57.417 56.400 -0.297 0.000 0.810 322 E CB -0.567 28.914 29.700 -0.365 0.000 0.738 322 E HN 0.455 nan 8.360 nan 0.000 0.467 323 Y N -0.780 119.512 120.300 -0.013 0.000 2.511 323 Y HA 0.190 4.779 4.550 0.064 0.000 0.279 323 Y C 0.225 176.354 175.900 0.382 0.000 1.157 323 Y CA 0.045 58.237 58.100 0.153 0.000 1.300 323 Y CB 0.785 39.179 38.460 -0.110 0.000 1.052 323 Y HN -0.055 nan 8.280 nan 0.000 0.529 324 L N 0.098 121.526 121.223 0.342 0.000 2.628 324 L HA 0.223 4.599 4.340 0.060 0.000 0.258 324 L C -1.593 175.399 176.870 0.203 0.000 1.027 324 L CA -0.734 54.263 54.840 0.261 0.000 0.910 324 L CB 0.634 42.851 42.059 0.263 0.000 1.157 324 L HN 0.125 nan 8.230 nan 0.000 0.452 325 W N 3.445 124.666 121.300 -0.131 0.000 2.864 325 W HA 0.497 5.183 4.660 0.043 0.000 0.343 325 W C -1.148 175.270 176.519 -0.169 0.000 1.109 325 W CA -0.530 56.726 57.345 -0.149 0.000 1.192 325 W CB 2.346 31.692 29.460 -0.189 0.000 1.426 325 W HN 0.400 nan 8.180 nan 0.000 0.529 326 D N 3.264 123.191 120.400 -0.789 0.000 2.440 326 D HA 0.082 4.758 4.640 0.060 0.000 0.252 326 D C 0.543 176.549 176.300 -0.491 0.000 1.180 326 D CA -0.086 53.617 54.000 -0.495 0.000 0.894 326 D CB 1.735 42.280 40.800 -0.425 0.000 1.111 326 D HN 0.511 nan 8.370 nan 0.000 0.544 327 Q N 2.559 122.297 119.800 -0.103 0.000 2.123 327 Q HA -0.151 4.225 4.340 0.060 0.000 0.199 327 Q C 1.630 177.658 176.000 0.046 0.000 0.966 327 Q CA 1.024 56.893 55.803 0.110 0.000 0.845 327 Q CB 0.343 29.170 28.738 0.150 0.000 0.907 327 Q HN 0.626 nan 8.270 nan 0.000 0.439 328 Q N 0.113 119.905 119.800 -0.015 0.000 2.050 328 Q HA -0.211 4.165 4.340 0.060 0.000 0.202 328 Q C 2.066 178.049 176.000 -0.029 0.000 0.980 328 Q CA 1.493 57.293 55.803 -0.006 0.000 0.840 328 Q CB -0.086 28.641 28.738 -0.018 0.000 0.898 328 Q HN 0.422 nan 8.270 nan 0.000 0.424 329 L N -0.271 120.893 121.223 -0.098 0.000 2.131 329 L HA 0.008 4.384 4.340 0.060 0.000 0.206 329 L C 1.505 178.308 176.870 -0.111 0.000 1.087 329 L CA 1.514 56.282 54.840 -0.119 0.000 0.767 329 L CB 0.177 42.126 42.059 -0.182 0.000 0.917 329 L HN 0.295 nan 8.230 nan 0.000 0.441 330 L N -1.618 119.521 121.223 -0.141 0.000 3.039 330 L HA 0.478 4.854 4.340 0.060 0.000 0.269 330 L C 1.143 178.171 176.870 0.263 0.000 1.169 330 L CA 0.106 54.908 54.840 -0.064 0.000 0.986 330 L CB 0.147 41.915 42.059 -0.484 0.000 1.377 330 L HN 0.374 nan 8.230 nan 0.000 0.575 331 G N 0.636 109.606 108.800 0.284 0.000 2.512 331 G HA2 -0.328 3.668 3.960 0.060 0.000 0.254 331 G HA3 -0.328 3.668 3.960 0.060 0.000 0.254 331 G C -1.151 174.096 174.900 0.579 0.000 1.199 331 G CA 0.110 45.433 45.100 0.371 0.000 0.941 331 G HN 0.154 nan 8.290 nan 0.000 0.569 332 W N 3.169 124.607 121.300 0.231 0.000 2.330 332 W HA 0.531 5.207 4.660 0.027 0.000 0.286 332 W C -2.010 174.527 176.519 0.030 0.000 1.019 332 W CA -1.879 55.515 57.345 0.081 0.000 1.485 332 W CB -0.199 29.277 29.460 0.028 0.000 1.457 332 W HN 0.696 nan 8.180 nan 0.000 0.359 333 P HA 0.226 nan 4.420 nan 0.000 0.270 333 P C 0.736 178.138 177.300 0.169 0.000 1.223 333 P CA 0.164 63.407 63.100 0.237 0.000 0.785 333 P CB 0.971 32.828 31.700 0.261 0.000 0.923 334 A N 1.810 124.680 122.820 0.083 0.000 1.972 334 A HA -0.134 4.222 4.320 0.060 0.000 0.219 334 A C 2.105 179.701 177.584 0.019 0.000 1.169 334 A CA 1.600 53.647 52.037 0.016 0.000 0.635 334 A CB -1.319 17.676 19.000 -0.009 0.000 0.810 334 A HN 0.422 nan 8.150 nan 0.000 0.446 335 V N -0.194 119.740 119.914 0.033 0.000 2.867 335 V HA -0.022 4.134 4.120 0.060 0.000 0.260 335 V C 0.665 176.775 176.094 0.028 0.000 1.099 335 V CA 1.042 63.331 62.300 -0.020 0.000 1.122 335 V CB -0.414 31.407 31.823 -0.003 0.000 0.708 335 V HN 0.451 nan 8.190 nan 0.000 0.490 336 L N 0.814 122.067 121.223 0.049 0.000 2.264 336 L HA 0.409 4.784 4.340 0.060 0.000 0.287 336 L C 1.323 178.318 176.870 0.209 0.000 1.039 336 L CA -0.182 54.678 54.840 0.033 0.000 0.829 336 L CB 0.984 42.853 42.059 -0.317 0.000 1.211 336 L HN 0.114 nan 8.230 nan 0.000 0.427 337 R N 1.530 122.120 120.500 0.150 0.000 2.200 337 R HA 0.110 4.486 4.340 0.060 0.000 0.208 337 R C -0.045 176.387 176.300 0.220 0.000 1.033 337 R CA 0.678 56.874 56.100 0.160 0.000 1.000 337 R CB 0.242 30.582 30.300 0.066 0.000 0.906 337 R HN 0.498 nan 8.270 nan 0.000 0.462 338 K N 0.750 121.211 120.400 0.102 0.000 2.469 338 K HA 0.411 4.767 4.320 0.060 0.000 0.254 338 K C -1.169 175.271 176.600 -0.268 0.000 0.939 338 K CA -0.590 55.695 56.287 -0.003 0.000 0.812 338 K CB 2.595 35.077 32.500 -0.029 0.000 1.301 338 K HN -0.119 nan 8.250 nan 0.000 0.433 339 L N 3.651 124.619 121.223 -0.426 0.000 2.295 339 L HA 0.447 4.823 4.340 0.060 0.000 0.281 339 L C 0.926 177.620 176.870 -0.294 0.000 1.018 339 L CA -0.463 54.068 54.840 -0.516 0.000 0.841 339 L CB 1.154 42.744 42.059 -0.783 0.000 1.218 339 L HN 0.556 nan 8.230 nan 0.000 0.424 340 R N 2.583 122.948 120.500 -0.226 0.000 2.123 340 R HA 0.221 4.597 4.340 0.060 0.000 0.209 340 R C -0.178 176.145 176.300 0.039 0.000 1.078 340 R CA 0.650 56.669 56.100 -0.136 0.000 1.028 340 R CB 0.625 30.759 30.300 -0.277 0.000 0.939 340 R HN 0.375 nan 8.270 nan 0.000 0.463 341 F N 1.859 121.711 119.950 -0.163 0.000 2.653 341 F HA 0.279 4.844 4.527 0.063 0.000 0.327 341 F C -1.024 174.690 175.800 -0.143 0.000 1.195 341 F CA -0.721 57.126 58.000 -0.255 0.000 0.993 341 F CB 1.816 40.670 39.000 -0.243 0.000 1.259 341 F HN -0.114 nan 8.300 nan 0.000 0.478 342 T N 2.488 116.799 114.554 -0.404 0.000 2.906 342 T HA 0.813 5.199 4.350 0.060 0.000 0.295 342 T C -0.293 174.181 174.700 -0.376 0.000 1.075 342 T CA -0.850 61.076 62.100 -0.289 0.000 1.005 342 T CB 1.674 70.466 68.868 -0.125 0.000 1.136 342 T HN 0.818 nan 8.240 nan 0.000 0.498 343 A N 1.569 124.217 122.820 -0.287 0.000 2.498 343 A HA 0.554 4.910 4.320 0.060 0.000 0.239 343 A C 0.334 177.829 177.584 -0.149 0.000 1.068 343 A CA -0.542 51.346 52.037 -0.248 0.000 0.766 343 A CB -0.179 18.694 19.000 -0.212 0.000 1.003 343 A HN 0.918 nan 8.150 nan 0.000 0.497 344 V N 5.083 124.931 119.914 -0.110 0.000 2.461 344 V HA 0.286 4.442 4.120 0.060 0.000 0.275 344 V C -1.526 174.585 176.094 0.029 0.000 1.047 344 V CA -0.881 61.427 62.300 0.013 0.000 0.955 344 V CB 0.478 32.396 31.823 0.158 0.000 0.988 344 V HN 0.939 nan 8.190 nan 0.000 0.471 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.117 63.100 0.028 0.000 0.800 345 P CB 0.000 31.711 31.700 0.019 0.000 0.726