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 2rj7_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 ISXFCERRFL SEVDYLVCVD DATA SEQUENCE VDMEFRDHVG VEILTPLFGT LHPGFYGSSR EAFTYERRPQ SQAYIPKDEG DATA SEQUENCE DFYYMGAFFG GSVQEVQRLT RACHQAMMVD QANGIEAVWH DESHLNKYLL DATA SEQUENCE RHKPTKVLSP EYLWDQQLLG WPAVLRKLRF TAVPKNHQAV RNP 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 0.000 175.799 175.800 -0.002 0.000 0.967 62 F CA 0.000 58.001 58.000 0.002 0.000 1.383 62 F CB 0.000 39.003 39.000 0.004 0.000 1.145 63 M N 7.241 126.316 119.600 -0.876 0.000 2.072 63 M HA 0.443 4.898 4.480 -0.042 0.000 0.331 63 M C -0.742 174.998 176.300 -0.933 0.000 1.004 63 M CA -0.868 54.037 55.300 -0.658 0.000 0.952 63 M CB 1.085 33.464 32.600 -0.370 0.000 1.511 63 M HN 0.548 nan 8.290 nan 0.000 0.422 64 V N 2.448 122.006 119.914 -0.593 0.000 3.319 64 V HA 0.456 4.551 4.120 -0.042 0.000 0.303 64 V C 0.635 176.609 176.094 -0.200 0.000 1.094 64 V CA -0.611 61.481 62.300 -0.346 0.000 1.106 64 V CB 0.351 32.125 31.823 -0.083 0.000 1.099 64 V HN 0.826 nan 8.190 nan 0.000 0.476 65 S N 2.038 117.683 115.700 -0.091 0.000 2.562 65 S HA 0.388 4.833 4.470 -0.042 0.000 0.281 65 S C 0.021 174.602 174.600 -0.033 0.000 1.333 65 S CA -0.390 57.781 58.200 -0.047 0.000 1.052 65 S CB 0.058 63.256 63.200 -0.003 0.000 0.884 65 S HN 0.591 nan 8.310 nan 0.000 0.506 66 L N 4.510 125.720 121.223 -0.022 0.000 2.467 66 L HA 0.231 4.546 4.340 -0.042 0.000 0.270 66 L C -1.414 175.467 176.870 0.018 0.000 1.205 66 L CA -1.393 53.448 54.840 0.002 0.000 0.828 66 L CB -0.254 41.817 42.059 0.020 0.000 1.101 66 L HN 0.462 nan 8.230 nan 0.000 0.479 67 P HA 0.106 nan 4.420 nan 0.000 0.276 67 P C -0.824 176.500 177.300 0.039 0.000 1.261 67 P CA -0.822 62.295 63.100 0.029 0.000 0.800 67 P CB 0.500 32.217 31.700 0.028 0.000 1.066 68 R N 1.238 121.753 120.500 0.026 0.000 2.523 68 R HA 0.140 4.455 4.340 -0.042 0.000 0.281 68 R C -0.513 175.807 176.300 0.033 0.000 0.969 68 R CA 0.685 56.796 56.100 0.018 0.000 1.093 68 R CB -0.228 30.072 30.300 0.001 0.000 0.917 68 R HN 0.450 nan 8.270 nan 0.000 0.408 69 M N 4.178 123.799 119.600 0.034 0.000 2.446 69 M HA 0.296 4.751 4.480 -0.042 0.000 0.294 69 M C -1.310 174.939 176.300 -0.084 0.000 1.158 69 M CA -1.096 54.248 55.300 0.073 0.000 0.899 69 M CB 2.667 35.432 32.600 0.275 0.000 1.687 69 M HN 0.255 nan 8.290 nan 0.000 0.455 70 V N 3.649 123.531 119.914 -0.053 0.000 2.347 70 V HA 0.610 4.704 4.120 -0.042 0.000 0.280 70 V C -1.239 174.819 176.094 -0.060 0.000 1.021 70 V CA -0.459 61.744 62.300 -0.161 0.000 0.847 70 V CB 0.603 32.378 31.823 -0.080 0.000 0.990 70 V HN 0.806 nan 8.190 nan 0.000 0.444 71 Y N 3.560 123.859 120.300 -0.001 0.000 2.638 71 Y HA 0.836 5.361 4.550 -0.042 0.000 0.335 71 Y C -3.008 172.889 175.900 -0.005 0.000 1.155 71 Y CA -3.462 54.637 58.100 -0.003 0.000 1.046 71 Y CB 0.150 38.611 38.460 0.001 0.000 1.303 71 Y HN 0.418 nan 8.280 nan 0.000 0.460 72 P HA 0.112 nan 4.420 nan 0.000 0.267 72 P C -0.905 176.523 177.300 0.214 0.000 1.205 72 P CA -0.286 62.900 63.100 0.143 0.000 0.765 72 P CB 0.680 32.436 31.700 0.093 0.000 0.828 73 Q N 4.652 124.515 119.800 0.106 0.000 2.289 73 Q HA 0.099 4.414 4.340 -0.042 0.000 0.273 73 Q C -1.864 174.195 176.000 0.097 0.000 1.029 73 Q CA -1.566 54.303 55.803 0.110 0.000 0.896 73 Q CB 0.211 28.974 28.738 0.042 0.000 1.182 73 Q HN 0.321 nan 8.270 nan 0.000 0.385 74 P HA 0.072 nan 4.420 nan 0.000 0.268 74 P C -1.243 176.083 177.300 0.043 0.000 1.204 74 P CA 0.187 63.324 63.100 0.061 0.000 0.768 74 P CB 0.560 32.295 31.700 0.058 0.000 0.842 75 K N 2.702 123.119 120.400 0.027 0.000 2.339 75 K HA 0.184 4.479 4.320 -0.042 0.000 0.264 75 K C 1.243 177.852 176.600 0.015 0.000 0.986 75 K CA -0.866 55.432 56.287 0.019 0.000 0.866 75 K CB 1.723 34.231 32.500 0.012 0.000 1.103 75 K HN 0.062 nan 8.250 nan 0.000 0.441 76 V N 2.687 122.611 119.914 0.016 0.000 2.380 76 V HA -0.228 3.866 4.120 -0.042 0.000 0.251 76 V C 1.651 177.750 176.094 0.009 0.000 1.063 76 V CA 1.709 64.017 62.300 0.014 0.000 1.055 76 V CB -0.368 31.464 31.823 0.015 0.000 0.657 76 V HN 0.575 nan 8.190 nan 0.000 0.455 77 L N -0.438 120.789 121.223 0.006 0.000 2.685 77 L HA 0.188 4.502 4.340 -0.042 0.000 0.233 77 L C 0.164 177.034 176.870 -0.001 0.000 1.173 77 L CA 0.219 55.060 54.840 0.003 0.000 0.961 77 L CB -0.167 41.893 42.059 0.003 0.000 1.217 77 L HN 0.211 nan 8.230 nan 0.000 0.478 78 T N 0.306 114.860 114.554 -0.001 0.000 3.077 78 T HA 0.322 4.646 4.350 -0.042 0.000 0.359 78 T C -2.391 172.305 174.700 -0.008 0.000 1.108 78 T CA -1.103 60.993 62.100 -0.006 0.000 1.170 78 T CB 1.387 70.252 68.868 -0.005 0.000 1.045 78 T HN -0.158 nan 8.240 nan 0.000 0.505 79 P HA 0.164 nan 4.420 nan 0.000 0.267 79 P C 0.659 177.944 177.300 -0.024 0.000 1.200 79 P CA -0.405 62.686 63.100 -0.015 0.000 0.772 79 P CB 0.544 32.231 31.700 -0.022 0.000 0.855 80 C N 1.900 121.186 119.300 -0.023 0.000 2.462 80 C HA -0.016 4.419 4.460 -0.042 0.000 0.278 80 C C 1.054 176.011 174.990 -0.056 0.000 1.253 80 C CA 0.750 59.747 59.018 -0.034 0.000 1.713 80 C CB -0.822 26.904 27.740 -0.022 0.000 2.049 80 C HN 0.485 nan 8.230 nan 0.000 0.477 81 R N 0.432 120.890 120.500 -0.069 0.000 2.532 81 R HA 0.285 4.599 4.340 -0.042 0.000 0.297 81 R C -0.194 176.038 176.300 -0.114 0.000 0.984 81 R CA -0.178 55.850 56.100 -0.120 0.000 0.884 81 R CB 1.098 31.282 30.300 -0.194 0.000 1.182 81 R HN 0.420 nan 8.270 nan 0.000 0.442 82 K N 0.525 120.859 120.400 -0.110 0.000 2.373 82 K HA 0.019 4.313 4.320 -0.042 0.000 0.200 82 K C 0.418 176.955 176.600 -0.104 0.000 1.054 82 K CA 0.233 56.468 56.287 -0.087 0.000 1.065 82 K CB 0.703 33.167 32.500 -0.060 0.000 0.886 82 K HN 0.483 nan 8.250 nan 0.000 0.546 83 D N 0.651 120.958 120.400 -0.156 0.000 2.354 83 D HA -0.041 4.574 4.640 -0.042 0.000 0.209 83 D C 0.718 176.890 176.300 -0.214 0.000 1.015 83 D CA 0.208 54.112 54.000 -0.161 0.000 0.867 83 D CB 0.133 40.833 40.800 -0.167 0.000 0.933 83 D HN 0.015 nan 8.370 nan 0.000 0.520 84 V N -2.531 117.198 119.914 -0.309 0.000 3.114 84 V HA 0.503 4.598 4.120 -0.042 0.000 0.308 84 V C -0.749 175.231 176.094 -0.190 0.000 1.168 84 V CA -1.551 60.524 62.300 -0.375 0.000 1.015 84 V CB 2.072 33.239 31.823 -1.093 0.000 1.050 84 V HN -0.030 nan 8.190 nan 0.000 0.433 85 L N 3.431 124.658 121.223 0.006 0.000 2.418 85 L HA 0.503 4.817 4.340 -0.042 0.000 0.274 85 L C 0.910 177.907 176.870 0.211 0.000 1.135 85 L CA 0.886 55.794 54.840 0.114 0.000 0.870 85 L CB 1.445 43.627 42.059 0.204 0.000 1.154 85 L HN 0.917 nan 8.230 nan 0.000 0.462 86 V N 3.522 123.520 119.914 0.140 0.000 3.528 86 V HA 0.398 4.493 4.120 -0.042 0.000 0.294 86 V C 0.114 176.282 176.094 0.124 0.000 1.404 86 V CA 0.183 62.608 62.300 0.209 0.000 1.065 86 V CB 0.425 32.336 31.823 0.147 0.000 0.904 86 V HN 0.475 nan 8.190 nan 0.000 0.435 87 V N 1.620 121.572 119.914 0.064 0.000 2.733 87 V HA 0.652 4.746 4.120 -0.042 0.000 0.306 87 V C 0.256 176.304 176.094 -0.077 0.000 1.084 87 V CA 0.465 62.755 62.300 -0.016 0.000 0.905 87 V CB 2.294 34.109 31.823 -0.013 0.000 1.010 87 V HN 0.679 nan 8.190 nan 0.000 0.424 88 T N 4.248 118.654 114.554 -0.248 0.000 2.813 88 T HA 0.387 4.712 4.350 -0.042 0.000 0.297 88 T C -1.830 172.618 174.700 -0.420 0.000 1.036 88 T CA -0.975 60.836 62.100 -0.482 0.000 1.044 88 T CB 1.117 69.166 68.868 -1.365 0.000 0.993 88 T HN 0.552 nan 8.240 nan 0.000 0.535 89 P HA 0.073 nan 4.420 nan 0.000 0.228 89 P C 0.448 177.812 177.300 0.108 0.000 1.151 89 P CA 0.589 63.672 63.100 -0.028 0.000 0.770 89 P CB -0.264 31.500 31.700 0.107 0.000 0.786 90 W N -1.417 119.948 121.300 0.107 0.000 3.305 90 W HA 0.495 5.127 4.660 -0.047 0.000 0.392 90 W C -0.247 176.325 176.519 0.089 0.000 1.121 90 W CA -0.586 56.811 57.345 0.087 0.000 1.909 90 W CB -0.971 28.540 29.460 0.084 0.000 1.065 90 W HN -0.325 nan 8.180 nan 0.000 0.714 91 L N 0.566 121.743 121.223 -0.077 0.000 3.717 91 L HA -0.247 4.068 4.340 -0.042 0.000 0.411 91 L C 0.486 177.336 176.870 -0.033 0.000 1.233 91 L CA 0.548 55.368 54.840 -0.034 0.000 0.917 91 L CB -2.158 39.933 42.059 0.052 0.000 1.902 91 L HN 0.410 nan 8.230 nan 0.000 0.894 92 A N -0.363 122.345 122.820 -0.187 0.000 2.276 92 A HA 0.769 5.064 4.320 -0.042 0.000 0.316 92 A C -2.182 175.350 177.584 -0.086 0.000 1.229 92 A CA -1.458 50.543 52.037 -0.060 0.000 0.851 92 A CB 0.640 19.662 19.000 0.036 0.000 1.165 92 A HN 0.022 nan 8.150 nan 0.000 0.513 93 P HA 0.142 nan 4.420 nan 0.000 0.265 93 P C -0.721 176.548 177.300 -0.051 0.000 1.193 93 P CA 0.450 63.539 63.100 -0.019 0.000 0.765 93 P CB 0.338 32.032 31.700 -0.009 0.000 0.823 94 I N 2.967 123.528 120.570 -0.017 0.000 2.315 94 I HA 0.150 4.295 4.170 -0.042 0.000 0.291 94 I C -0.027 176.053 176.117 -0.062 0.000 1.006 94 I CA -0.919 60.331 61.300 -0.083 0.000 1.265 94 I CB 1.205 39.205 38.000 -0.000 0.000 1.387 94 I HN -0.019 nan 8.210 nan 0.000 0.475 95 V N 6.484 126.246 119.914 -0.253 0.000 2.372 95 V HA 0.151 4.246 4.120 -0.042 0.000 0.261 95 V C -0.601 175.445 176.094 -0.080 0.000 1.055 95 V CA -0.224 61.996 62.300 -0.133 0.000 0.930 95 V CB -0.434 31.172 31.823 -0.362 0.000 1.031 95 V HN 0.576 nan 8.190 nan 0.000 0.479 96 W N 1.923 123.341 121.300 0.196 0.000 2.781 96 W HA 0.581 5.206 4.660 -0.057 0.000 0.345 96 W C 0.210 176.859 176.519 0.217 0.000 1.085 96 W CA -1.017 56.437 57.345 0.182 0.000 1.198 96 W CB 1.056 30.553 29.460 0.062 0.000 1.423 96 W HN 0.431 nan 8.180 nan 0.000 0.532 97 E N 0.719 121.149 120.200 0.384 0.000 2.529 97 E HA 0.321 4.645 4.350 -0.042 0.000 0.259 97 E C 1.100 177.683 176.600 -0.029 0.000 0.966 97 E CA 2.139 58.584 56.400 0.076 0.000 0.937 97 E CB 0.313 30.037 29.700 0.040 0.000 0.923 97 E HN 0.690 nan 8.360 nan 0.000 0.468 98 G N 2.741 111.383 108.800 -0.263 0.000 2.213 98 G HA2 -0.329 3.605 3.960 -0.042 0.000 0.236 98 G HA3 -0.329 3.605 3.960 -0.042 0.000 0.236 98 G C 0.978 175.799 174.900 -0.132 0.000 0.991 98 G CA 0.839 45.822 45.100 -0.194 0.000 0.629 98 G HN 0.836 nan 8.290 nan 0.000 0.517 99 T N -1.264 113.265 114.554 -0.040 0.000 3.067 99 T HA 0.524 4.849 4.350 -0.042 0.000 0.257 99 T C 0.740 175.519 174.700 0.131 0.000 1.105 99 T CA 0.987 63.144 62.100 0.094 0.000 1.104 99 T CB -0.186 68.825 68.868 0.238 0.000 0.925 99 T HN 1.332 nan 8.240 nan 0.000 0.498 100 F N 0.156 120.109 119.950 0.005 0.000 2.551 100 F HA 0.665 5.165 4.527 -0.045 0.000 0.316 100 F C -0.708 175.059 175.800 -0.055 0.000 1.089 100 F CA -1.956 56.029 58.000 -0.026 0.000 0.915 100 F CB 1.095 40.082 39.000 -0.022 0.000 1.186 100 F HN -0.123 nan 8.300 nan 0.000 0.456 101 N N 3.261 121.997 118.700 0.059 0.000 2.462 101 N HA 0.243 4.957 4.740 -0.042 0.000 0.242 101 N C 0.669 176.230 175.510 0.085 0.000 1.010 101 N CA -0.497 52.529 53.050 -0.040 0.000 0.939 101 N CB 0.867 39.251 38.487 -0.172 0.000 1.127 101 N HN 0.842 nan 8.380 nan 0.000 0.509 102 I N 3.389 124.040 120.570 0.134 0.000 2.493 102 I HA -0.184 3.961 4.170 -0.042 0.000 0.254 102 I C 1.196 177.368 176.117 0.090 0.000 1.160 102 I CA 1.356 62.765 61.300 0.181 0.000 1.445 102 I CB -0.109 37.958 38.000 0.113 0.000 1.086 102 I HN 0.658 nan 8.210 nan 0.000 0.433 103 D N 0.491 120.912 120.400 0.035 0.000 2.117 103 D HA -0.179 4.435 4.640 -0.042 0.000 0.197 103 D C 2.323 178.640 176.300 0.029 0.000 0.987 103 D CA 1.745 55.766 54.000 0.035 0.000 0.829 103 D CB -0.214 40.604 40.800 0.030 0.000 0.961 103 D HN 0.397 nan 8.370 nan 0.000 0.460 104 I N 0.782 121.330 120.570 -0.036 0.000 2.179 104 I HA -0.245 3.900 4.170 -0.042 0.000 0.242 104 I C 2.546 178.686 176.117 0.037 0.000 1.088 104 I CA 0.784 62.055 61.300 -0.049 0.000 1.357 104 I CB -0.297 37.598 38.000 -0.176 0.000 1.051 104 I HN -0.042 nan 8.210 nan 0.000 0.409 105 L N 0.438 121.711 121.223 0.085 0.000 2.017 105 L HA -0.230 4.085 4.340 -0.042 0.000 0.208 105 L C 2.407 179.444 176.870 0.279 0.000 1.073 105 L CA 1.284 56.238 54.840 0.190 0.000 0.745 105 L CB -0.850 41.300 42.059 0.151 0.000 0.894 105 L HN 0.315 nan 8.230 nan 0.000 0.432 106 N N -0.147 118.679 118.700 0.210 0.000 2.069 106 N HA -0.195 4.520 4.740 -0.042 0.000 0.191 106 N C 1.783 177.433 175.510 0.232 0.000 1.031 106 N CA 1.184 54.397 53.050 0.272 0.000 0.852 106 N CB -0.224 38.379 38.487 0.192 0.000 1.018 106 N HN 0.305 nan 8.380 nan 0.000 0.423 107 E N 1.269 121.548 120.200 0.132 0.000 2.049 107 E HA -0.207 4.117 4.350 -0.042 0.000 0.198 107 E C 1.967 178.607 176.600 0.066 0.000 1.007 107 E CA 1.121 57.570 56.400 0.082 0.000 0.809 107 E CB -0.299 29.432 29.700 0.052 0.000 0.749 107 E HN 0.542 nan 8.360 nan 0.000 0.450 108 Q N -0.661 119.163 119.800 0.039 0.000 2.061 108 Q HA -0.153 4.162 4.340 -0.042 0.000 0.204 108 Q C 2.199 178.113 176.000 -0.144 0.000 0.984 108 Q CA 1.499 57.243 55.803 -0.099 0.000 0.846 108 Q CB -0.251 28.372 28.738 -0.192 0.000 0.902 108 Q HN 0.253 nan 8.270 nan 0.000 0.421 109 F N 0.085 120.056 119.950 0.035 0.000 2.259 109 F HA -0.067 4.435 4.527 -0.042 0.000 0.298 109 F C 2.422 178.300 175.800 0.129 0.000 1.088 109 F CA 0.593 58.623 58.000 0.050 0.000 1.358 109 F CB 0.090 39.049 39.000 -0.068 0.000 1.040 109 F HN -0.073 nan 8.300 nan 0.000 0.505 110 R N 0.429 121.120 120.500 0.318 0.000 2.092 110 R HA -0.049 4.266 4.340 -0.042 0.000 0.231 110 R C 2.222 178.579 176.300 0.096 0.000 1.119 110 R CA 0.904 57.112 56.100 0.180 0.000 0.970 110 R CB -1.140 29.203 30.300 0.071 0.000 0.864 110 R HN 0.345 nan 8.270 nan 0.000 0.440 111 L N 1.052 122.308 121.223 0.056 0.000 2.191 111 L HA -0.162 4.153 4.340 -0.042 0.000 0.212 111 L C 2.019 178.892 176.870 0.006 0.000 1.103 111 L CA 1.165 56.011 54.840 0.010 0.000 0.769 111 L CB -0.262 41.778 42.059 -0.032 0.000 0.908 111 L HN 0.149 nan 8.230 nan 0.000 0.438 112 Q N -0.391 119.421 119.800 0.019 0.000 2.403 112 Q HA -0.036 4.278 4.340 -0.042 0.000 0.203 112 Q C 0.101 176.151 176.000 0.085 0.000 0.932 112 Q CA -0.031 55.791 55.803 0.033 0.000 0.945 112 Q CB -0.062 28.683 28.738 0.012 0.000 1.045 112 Q HN 0.505 nan 8.270 nan 0.000 0.511 113 N N 1.679 120.440 118.700 0.102 0.000 2.705 113 N HA -0.131 4.584 4.740 -0.042 0.000 0.255 113 N C -1.055 174.545 175.510 0.150 0.000 1.008 113 N CA -0.084 53.033 53.050 0.112 0.000 0.742 113 N CB -0.328 38.205 38.487 0.078 0.000 0.906 113 N HN 0.095 nan 8.380 nan 0.000 0.541 114 T N 1.458 116.144 114.554 0.221 0.000 2.888 114 T HA 0.100 4.425 4.350 -0.042 0.000 0.301 114 T C 0.359 175.181 174.700 0.203 0.000 1.001 114 T CA 0.310 62.567 62.100 0.262 0.000 1.147 114 T CB 1.079 70.180 68.868 0.387 0.000 0.931 114 T HN 0.126 nan 8.240 nan 0.000 0.541 115 T N 4.172 118.837 114.554 0.186 0.000 2.794 115 T HA 0.559 4.884 4.350 -0.042 0.000 0.280 115 T C -0.110 174.695 174.700 0.176 0.000 0.987 115 T CA -0.542 61.651 62.100 0.154 0.000 0.993 115 T CB 0.544 69.499 68.868 0.145 0.000 0.939 115 T HN 0.308 nan 8.240 nan 0.000 0.449 116 I N 2.511 123.153 120.570 0.120 0.000 2.362 116 I HA 0.515 4.659 4.170 -0.042 0.000 0.289 116 I C 0.838 177.048 176.117 0.155 0.000 0.994 116 I CA -0.360 61.018 61.300 0.131 0.000 1.158 116 I CB 1.574 39.570 38.000 -0.007 0.000 1.315 116 I HN 0.711 nan 8.210 nan 0.000 0.451 117 G N 5.742 114.660 108.800 0.196 0.000 2.356 117 G HA2 0.594 4.529 3.960 -0.042 0.000 0.298 117 G HA3 0.594 4.529 3.960 -0.042 0.000 0.298 117 G C -1.290 173.716 174.900 0.177 0.000 1.145 117 G CA -0.356 44.894 45.100 0.249 0.000 0.850 117 G HN 0.461 nan 8.290 nan 0.000 0.487 118 L N 2.519 123.841 121.223 0.165 0.000 2.343 118 L HA 0.593 4.908 4.340 -0.042 0.000 0.278 118 L C 0.578 177.575 176.870 0.212 0.000 0.996 118 L CA -0.518 54.377 54.840 0.090 0.000 0.831 118 L CB 1.819 43.817 42.059 -0.102 0.000 1.232 118 L HN 0.636 nan 8.230 nan 0.000 0.413 119 T N 2.027 116.662 114.554 0.134 0.000 2.875 119 T HA 0.733 5.058 4.350 -0.042 0.000 0.284 119 T C -0.561 174.225 174.700 0.142 0.000 0.995 119 T CA -0.699 61.533 62.100 0.220 0.000 1.060 119 T CB 1.613 70.581 68.868 0.168 0.000 0.967 119 T HN 0.575 nan 8.240 nan 0.000 0.476 120 V N 3.439 123.433 119.914 0.132 0.000 2.817 120 V HA 0.597 4.692 4.120 -0.042 0.000 0.303 120 V C -1.934 174.157 176.094 -0.005 0.000 1.151 120 V CA -1.090 61.216 62.300 0.011 0.000 0.929 120 V CB 1.677 33.330 31.823 -0.283 0.000 1.030 120 V HN 0.918 nan 8.190 nan 0.000 0.427 121 F N 4.937 124.876 119.950 -0.019 0.000 2.415 121 F HA 0.813 5.315 4.527 -0.042 0.000 0.348 121 F C 0.610 176.421 175.800 0.019 0.000 1.119 121 F CA -0.236 57.786 58.000 0.036 0.000 1.069 121 F CB 2.115 41.085 39.000 -0.050 0.000 1.124 121 F HN 0.635 nan 8.300 nan 0.000 0.472 122 A N 5.565 128.501 122.820 0.194 0.000 2.763 122 A HA 0.663 4.957 4.320 -0.042 0.000 0.325 122 A C -1.068 176.636 177.584 0.199 0.000 1.209 122 A CA -0.411 51.743 52.037 0.195 0.000 0.764 122 A CB -0.171 18.910 19.000 0.134 0.000 1.120 122 A HN 0.499 nan 8.150 nan 0.000 0.463 123 I N 1.885 122.578 120.570 0.204 0.000 2.441 123 I HA 0.376 4.521 4.170 -0.042 0.000 0.295 123 I C 0.833 177.065 176.117 0.191 0.000 0.994 123 I CA -0.216 61.188 61.300 0.173 0.000 1.144 123 I CB 1.196 39.288 38.000 0.153 0.000 1.314 123 I HN 0.879 nan 8.210 nan 0.000 0.445 124 K N 3.709 124.205 120.400 0.160 0.000 1.699 124 K HA -0.318 3.977 4.320 -0.042 0.000 0.127 124 K C 1.118 177.826 176.600 0.181 0.000 1.157 124 K CA 1.838 58.218 56.287 0.156 0.000 0.341 124 K CB -0.774 31.821 32.500 0.159 0.000 0.645 124 K HN 0.520 nan 8.250 nan 0.000 0.848 125 K N 0.265 120.794 120.400 0.216 0.000 2.362 125 K HA -0.091 4.203 4.320 -0.042 0.000 0.200 125 K C 1.897 178.565 176.600 0.114 0.000 1.046 125 K CA 1.446 57.807 56.287 0.123 0.000 0.952 125 K CB -0.136 32.404 32.500 0.066 0.000 0.753 125 K HN 0.312 nan 8.250 nan 0.000 0.466 126 Y N 0.479 120.844 120.300 0.109 0.000 2.632 126 Y HA -0.145 4.379 4.550 -0.044 0.000 0.301 126 Y C 2.063 178.066 175.900 0.171 0.000 1.172 126 Y CA 0.042 58.292 58.100 0.250 0.000 1.328 126 Y CB -0.112 38.520 38.460 0.287 0.000 1.016 126 Y HN -0.072 nan 8.280 nan 0.000 0.529 127 V N -2.532 117.494 119.914 0.187 0.000 2.568 127 V HA -0.263 3.832 4.120 -0.042 0.000 0.253 127 V C 2.244 178.346 176.094 0.012 0.000 1.072 127 V CA 1.545 63.904 62.300 0.097 0.000 1.084 127 V CB -1.267 30.592 31.823 0.060 0.000 0.676 127 V HN 0.315 nan 8.190 nan 0.000 0.469 128 A N 0.024 122.768 122.820 -0.127 0.000 2.070 128 A HA -0.020 4.274 4.320 -0.042 0.000 0.220 128 A C 1.889 179.298 177.584 -0.291 0.000 1.159 128 A CA 1.849 53.720 52.037 -0.276 0.000 0.656 128 A CB -0.910 17.811 19.000 -0.465 0.000 0.800 128 A HN 0.632 nan 8.150 nan 0.000 0.453 129 F N -0.703 119.233 119.950 -0.023 0.000 2.710 129 F HA 0.132 4.635 4.527 -0.040 0.000 0.298 129 F C 1.818 177.658 175.800 0.066 0.000 1.137 129 F CA 0.140 58.139 58.000 -0.001 0.000 1.444 129 F CB -0.154 38.830 39.000 -0.025 0.000 1.111 129 F HN 0.101 nan 8.300 nan 0.000 0.580 130 L N 0.315 121.657 121.223 0.199 0.000 2.083 130 L HA -0.245 4.070 4.340 -0.042 0.000 0.209 130 L C 2.592 179.574 176.870 0.187 0.000 1.083 130 L CA 1.467 56.413 54.840 0.176 0.000 0.752 130 L CB -0.468 41.645 42.059 0.090 0.000 0.899 130 L HN 0.110 nan 8.230 nan 0.000 0.433 131 K N 0.258 120.727 120.400 0.115 0.000 2.002 131 K HA -0.247 4.048 4.320 -0.042 0.000 0.209 131 K C 2.136 178.804 176.600 0.113 0.000 1.048 131 K CA 1.574 57.910 56.287 0.080 0.000 0.930 131 K CB -0.152 32.371 32.500 0.039 0.000 0.714 131 K HN 0.071 nan 8.250 nan 0.000 0.438 132 L N 0.677 121.988 121.223 0.147 0.000 2.093 132 L HA -0.051 4.263 4.340 -0.042 0.000 0.208 132 L C 2.003 179.005 176.870 0.219 0.000 1.085 132 L CA 1.427 56.361 54.840 0.158 0.000 0.755 132 L CB -0.632 41.520 42.059 0.155 0.000 0.904 132 L HN 0.271 nan 8.230 nan 0.000 0.435 133 F N -0.239 119.794 119.950 0.139 0.000 2.046 133 F HA -0.262 4.239 4.527 -0.044 0.000 0.297 133 F C 2.073 177.983 175.800 0.183 0.000 1.123 133 F CA 2.090 60.204 58.000 0.190 0.000 1.199 133 F CB -0.329 38.769 39.000 0.162 0.000 0.972 133 F HN 0.023 nan 8.300 nan 0.000 0.474 134 L N 0.009 121.354 121.223 0.204 0.000 2.083 134 L HA -0.189 4.125 4.340 -0.042 0.000 0.209 134 L C 2.385 179.196 176.870 -0.099 0.000 1.083 134 L CA 1.663 56.460 54.840 -0.072 0.000 0.752 134 L CB -0.766 41.231 42.059 -0.103 0.000 0.899 134 L HN 0.235 nan 8.230 nan 0.000 0.433 135 E N -0.452 119.742 120.200 -0.011 0.000 2.107 135 E HA -0.163 4.162 4.350 -0.042 0.000 0.191 135 E C 2.178 178.782 176.600 0.006 0.000 0.982 135 E CA 1.686 58.081 56.400 -0.008 0.000 0.809 135 E CB -0.068 29.642 29.700 0.016 0.000 0.756 135 E HN 0.592 nan 8.360 nan 0.000 0.459 136 T N -0.752 113.842 114.554 0.066 0.000 2.904 136 T HA 0.038 4.363 4.350 -0.042 0.000 0.267 136 T C 2.131 176.881 174.700 0.082 0.000 1.059 136 T CA 0.823 63.022 62.100 0.165 0.000 1.137 136 T CB -0.096 68.953 68.868 0.302 0.000 0.879 136 T HN 0.119 nan 8.240 nan 0.000 0.467 137 A N 2.056 124.806 122.820 -0.117 0.000 1.908 137 A HA -0.116 4.179 4.320 -0.042 0.000 0.218 137 A C 2.437 179.896 177.584 -0.210 0.000 1.181 137 A CA 1.516 53.237 52.037 -0.527 0.000 0.627 137 A CB -0.634 18.063 19.000 -0.505 0.000 0.818 137 A HN 0.441 nan 8.150 nan 0.000 0.445 138 E N 0.221 120.378 120.200 -0.073 0.000 2.160 138 E HA -0.183 4.141 4.350 -0.042 0.000 0.195 138 E C 1.852 178.382 176.600 -0.117 0.000 0.991 138 E CA 1.389 57.767 56.400 -0.037 0.000 0.810 138 E CB -0.243 29.444 29.700 -0.023 0.000 0.742 138 E HN 0.699 nan 8.360 nan 0.000 0.466 139 K N -0.761 119.523 120.400 -0.195 0.000 2.243 139 K HA -0.020 4.275 4.320 -0.042 0.000 0.201 139 K C 1.477 177.755 176.600 -0.536 0.000 1.051 139 K CA 0.752 56.798 56.287 -0.402 0.000 0.970 139 K CB 0.240 32.396 32.500 -0.572 0.000 0.755 139 K HN 0.207 nan 8.250 nan 0.000 0.465 140 H N -2.312 116.692 119.070 -0.110 0.000 3.643 140 H HA 0.095 4.626 4.556 -0.041 0.000 0.256 140 H C -0.665 174.503 175.328 -0.267 0.000 1.107 140 H CA -0.314 55.663 56.048 -0.120 0.000 1.175 140 H CB 0.466 30.233 29.762 0.007 0.000 1.519 140 H HN -0.021 nan 8.280 nan 0.000 0.565 141 F N 3.686 123.346 119.950 -0.484 0.000 2.371 141 F HA 0.299 4.800 4.527 -0.044 0.000 0.363 141 F C 0.647 176.226 175.800 -0.369 0.000 1.122 141 F CA -0.651 56.992 58.000 -0.595 0.000 1.129 141 F CB 0.418 38.835 39.000 -0.972 0.000 1.173 141 F HN -0.042 nan 8.300 nan 0.000 0.489 142 M N 4.850 123.970 119.600 -0.800 0.000 2.461 142 M HA -0.179 4.276 4.480 -0.042 0.000 0.203 142 M C -0.564 175.609 176.300 -0.212 0.000 0.428 142 M CA 0.299 55.230 55.300 -0.616 0.000 0.509 142 M CB -2.844 29.215 32.600 -0.900 0.000 1.851 142 M HN 0.180 nan 8.290 nan 0.000 0.834 143 V N 0.463 120.286 119.914 -0.153 0.000 2.599 143 V HA 0.374 4.468 4.120 -0.042 0.000 0.300 143 V C 1.719 177.776 176.094 -0.061 0.000 1.034 143 V CA 1.611 63.862 62.300 -0.082 0.000 1.115 143 V CB 0.803 32.587 31.823 -0.064 0.000 0.934 143 V HN 0.951 nan 8.190 nan 0.000 0.485 144 G N 3.700 112.431 108.800 -0.115 0.000 2.234 144 G HA2 -0.194 3.740 3.960 -0.042 0.000 0.235 144 G HA3 -0.194 3.740 3.960 -0.042 0.000 0.235 144 G C -0.031 174.646 174.900 -0.372 0.000 0.997 144 G CA 0.179 45.143 45.100 -0.226 0.000 0.623 144 G HN 0.797 nan 8.290 nan 0.000 0.514 145 H N 0.188 119.199 119.070 -0.099 0.000 2.525 145 H HA 0.713 5.244 4.556 -0.042 0.000 0.340 145 H C 0.683 175.959 175.328 -0.087 0.000 1.168 145 H CA -0.720 55.273 56.048 -0.093 0.000 1.247 145 H CB 0.687 30.358 29.762 -0.151 0.000 1.568 145 H HN 0.203 nan 8.280 nan 0.000 0.536 146 R N 1.176 121.722 120.500 0.076 0.000 2.401 146 R HA 0.310 4.625 4.340 -0.042 0.000 0.299 146 R C -0.974 175.330 176.300 0.006 0.000 1.064 146 R CA -0.230 55.888 56.100 0.029 0.000 1.000 146 R CB 0.455 30.788 30.300 0.055 0.000 0.973 146 R HN 0.196 nan 8.270 nan 0.000 0.438 147 V N 2.922 122.804 119.914 -0.053 0.000 2.656 147 V HA 0.216 4.311 4.120 -0.042 0.000 0.307 147 V C -0.812 175.191 176.094 -0.152 0.000 1.051 147 V CA -0.807 61.422 62.300 -0.119 0.000 0.893 147 V CB 1.872 33.552 31.823 -0.239 0.000 0.999 147 V HN 0.777 nan 8.190 nan 0.000 0.426 148 H N 3.406 122.337 119.070 -0.232 0.000 2.800 148 H HA 0.553 5.083 4.556 -0.043 0.000 0.322 148 H C -1.422 173.619 175.328 -0.477 0.000 0.979 148 H CA -0.516 55.336 56.048 -0.327 0.000 1.277 148 H CB 0.910 30.511 29.762 -0.268 0.000 1.484 148 H HN 0.619 nan 8.280 nan 0.000 0.512 149 Y N 3.859 124.101 120.300 -0.096 0.000 2.304 149 Y HA 0.157 4.681 4.550 -0.043 0.000 0.328 149 Y C -0.645 175.111 175.900 -0.240 0.000 1.123 149 Y CA -0.296 57.755 58.100 -0.082 0.000 1.218 149 Y CB 0.700 39.151 38.460 -0.014 0.000 1.207 149 Y HN 0.577 nan 8.280 nan 0.000 0.495 150 Y N 1.691 122.146 120.300 0.260 0.000 2.376 150 Y HA 0.461 4.985 4.550 -0.043 0.000 0.326 150 Y C -0.681 175.194 175.900 -0.042 0.000 0.970 150 Y CA -1.076 57.059 58.100 0.057 0.000 1.248 150 Y CB 1.076 39.576 38.460 0.066 0.000 1.117 150 Y HN 0.236 nan 8.280 nan 0.000 0.476 151 V N 5.261 125.166 119.914 -0.016 0.000 2.348 151 V HA 0.260 4.355 4.120 -0.042 0.000 0.270 151 V C -0.401 175.576 176.094 -0.196 0.000 1.037 151 V CA -0.765 61.508 62.300 -0.045 0.000 0.872 151 V CB -0.030 31.779 31.823 -0.024 0.000 1.002 151 V HN 0.511 nan 8.190 nan 0.000 0.464 152 F N 3.419 123.180 119.950 -0.316 0.000 2.411 152 F HA 0.603 5.105 4.527 -0.042 0.000 0.355 152 F C 0.643 176.351 175.800 -0.153 0.000 1.117 152 F CA 0.032 57.817 58.000 -0.358 0.000 1.139 152 F CB 1.661 40.099 39.000 -0.936 0.000 1.120 152 F HN 0.459 nan 8.300 nan 0.000 0.493 153 T N 1.239 115.851 114.554 0.096 0.000 2.889 153 T HA 0.153 4.478 4.350 -0.042 0.000 0.315 153 T C -0.025 174.735 174.700 0.099 0.000 1.291 153 T CA -0.787 61.377 62.100 0.107 0.000 1.028 153 T CB 1.203 70.109 68.868 0.064 0.000 1.235 153 T HN 0.659 nan 8.240 nan 0.000 0.491 154 D N 1.825 122.287 120.400 0.104 0.000 2.340 154 D HA 0.049 4.664 4.640 -0.042 0.000 0.220 154 D C 0.250 176.582 176.300 0.053 0.000 1.039 154 D CA 0.238 54.284 54.000 0.077 0.000 0.866 154 D CB 0.309 41.157 40.800 0.080 0.000 0.913 154 D HN 0.601 nan 8.370 nan 0.000 0.523 155 Q N 0.244 120.074 119.800 0.050 0.000 3.230 155 Q HA 0.243 4.558 4.340 -0.042 0.000 0.303 155 Q C -2.199 173.815 176.000 0.023 0.000 0.884 155 Q CA -1.516 54.308 55.803 0.034 0.000 0.859 155 Q CB 1.990 30.750 28.738 0.038 0.000 1.432 155 Q HN -0.042 nan 8.270 nan 0.000 0.403 156 P HA -0.240 nan 4.420 nan 0.000 0.217 156 P C 0.992 178.293 177.300 0.001 0.000 1.148 156 P CA 1.386 64.488 63.100 0.003 0.000 0.828 156 P CB 0.305 32.003 31.700 -0.003 0.000 0.783 157 A N -0.686 122.136 122.820 0.003 0.000 2.168 157 A HA 0.160 4.455 4.320 -0.042 0.000 0.215 157 A C 2.071 179.655 177.584 0.001 0.000 1.152 157 A CA 1.343 53.381 52.037 0.001 0.000 0.716 157 A CB -1.052 17.949 19.000 0.001 0.000 0.794 157 A HN 0.214 nan 8.150 nan 0.000 0.465 158 A N -0.676 122.147 122.820 0.006 0.000 2.267 158 A HA 0.434 4.728 4.320 -0.042 0.000 0.213 158 A C 0.664 178.251 177.584 0.005 0.000 1.192 158 A CA 0.026 52.066 52.037 0.005 0.000 0.851 158 A CB -0.145 18.862 19.000 0.012 0.000 0.881 158 A HN 0.195 nan 8.150 nan 0.000 0.494 159 V N 3.741 123.657 119.914 0.004 0.000 2.479 159 V HA 0.147 4.242 4.120 -0.042 0.000 0.281 159 V C -1.812 174.277 176.094 -0.007 0.000 1.031 159 V CA -1.237 61.063 62.300 -0.000 0.000 1.038 159 V CB 0.282 32.100 31.823 -0.008 0.000 0.981 159 V HN 0.404 nan 8.190 nan 0.000 0.478 160 P HA 0.193 nan 4.420 nan 0.000 0.272 160 P C -0.573 176.715 177.300 -0.020 0.000 1.223 160 P CA -0.494 62.600 63.100 -0.010 0.000 0.784 160 P CB 0.635 32.333 31.700 -0.003 0.000 0.923 161 R N 1.567 122.055 120.500 -0.019 0.000 2.325 161 R HA 0.318 4.633 4.340 -0.042 0.000 0.323 161 R C -0.448 175.835 176.300 -0.028 0.000 1.177 161 R CA -0.521 55.565 56.100 -0.024 0.000 1.018 161 R CB -0.131 30.158 30.300 -0.018 0.000 1.070 161 R HN 0.287 nan 8.270 nan 0.000 0.495 162 V N 3.032 122.921 119.914 -0.042 0.000 2.435 162 V HA 0.166 4.261 4.120 -0.042 0.000 0.290 162 V C 0.525 176.592 176.094 -0.044 0.000 1.030 162 V CA -0.570 61.702 62.300 -0.048 0.000 0.881 162 V CB 2.036 33.813 31.823 -0.077 0.000 0.983 162 V HN 0.640 nan 8.190 nan 0.000 0.445 163 T N 6.992 121.527 114.554 -0.032 0.000 2.814 163 T HA 0.498 4.822 4.350 -0.042 0.000 0.297 163 T C -0.159 174.530 174.700 -0.018 0.000 0.956 163 T CA 0.001 62.087 62.100 -0.023 0.000 1.123 163 T CB 0.128 68.985 68.868 -0.018 0.000 0.902 163 T HN 0.337 nan 8.240 nan 0.000 0.528 164 L N 2.217 123.436 121.223 -0.008 0.000 2.331 164 L HA 0.652 4.966 4.340 -0.042 0.000 0.275 164 L C 1.203 178.076 176.870 0.006 0.000 1.022 164 L CA -1.236 53.614 54.840 0.017 0.000 0.812 164 L CB 1.232 43.316 42.059 0.043 0.000 1.257 164 L HN 0.705 nan 8.230 nan 0.000 0.435 165 G N 0.039 108.844 108.800 0.009 0.000 2.634 165 G HA2 0.208 4.142 3.960 -0.042 0.000 0.255 165 G HA3 0.208 4.142 3.960 -0.042 0.000 0.255 165 G C -0.058 174.835 174.900 -0.013 0.000 1.205 165 G CA -0.231 44.863 45.100 -0.009 0.000 0.884 165 G HN 0.516 nan 8.290 nan 0.000 0.549 166 T N -0.944 113.597 114.554 -0.021 0.000 2.932 166 T HA 0.386 4.710 4.350 -0.042 0.000 0.312 166 T C 1.624 176.306 174.700 -0.029 0.000 1.071 166 T CA 1.796 63.882 62.100 -0.024 0.000 1.128 166 T CB -0.010 68.844 68.868 -0.024 0.000 0.984 166 T HN 2.024 nan 8.240 nan 0.000 0.549 167 G N 3.775 112.557 108.800 -0.030 0.000 2.148 167 G HA2 -0.223 3.711 3.960 -0.042 0.000 0.254 167 G HA3 -0.223 3.711 3.960 -0.042 0.000 0.254 167 G C 0.056 174.929 174.900 -0.045 0.000 0.981 167 G CA 0.377 45.458 45.100 -0.032 0.000 0.670 167 G HN 0.857 nan 8.290 nan 0.000 0.528 168 R N 0.061 120.533 120.500 -0.047 0.000 2.670 168 R HA 0.661 4.975 4.340 -0.042 0.000 0.289 168 R C 0.038 176.295 176.300 -0.070 0.000 0.965 168 R CA -0.710 55.355 56.100 -0.058 0.000 0.899 168 R CB 1.515 31.813 30.300 -0.003 0.000 1.173 168 R HN 0.555 nan 8.270 nan 0.000 0.456 169 Q N 2.450 122.159 119.800 -0.151 0.000 2.456 169 Q HA 0.635 4.949 4.340 -0.042 0.000 0.284 169 Q C -1.526 174.372 176.000 -0.170 0.000 1.061 169 Q CA -1.103 54.565 55.803 -0.225 0.000 0.799 169 Q CB 2.564 31.034 28.738 -0.447 0.000 1.445 169 Q HN 0.513 nan 8.270 nan 0.000 0.411 170 L N 0.674 121.832 121.223 -0.108 0.000 2.408 170 L HA 0.673 4.987 4.340 -0.042 0.000 0.268 170 L C -1.499 175.356 176.870 -0.025 0.000 0.986 170 L CA -0.302 54.542 54.840 0.007 0.000 0.820 170 L CB 2.545 44.619 42.059 0.024 0.000 1.303 170 L HN 0.815 nan 8.230 nan 0.000 0.411 171 S N 2.973 118.695 115.700 0.036 0.000 2.500 171 S HA 0.597 5.041 4.470 -0.042 0.000 0.301 171 S C -0.803 173.797 174.600 0.001 0.000 1.092 171 S CA -0.540 57.699 58.200 0.064 0.000 1.030 171 S CB 2.014 65.339 63.200 0.208 0.000 1.031 171 S HN 0.378 nan 8.310 nan 0.000 0.483 172 V N 4.499 124.396 119.914 -0.029 0.000 2.383 172 V HA 0.401 4.495 4.120 -0.042 0.000 0.275 172 V C -0.785 175.240 176.094 -0.116 0.000 1.036 172 V CA -0.626 61.631 62.300 -0.071 0.000 0.889 172 V CB 0.906 32.703 31.823 -0.042 0.000 0.985 172 V HN 0.612 nan 8.190 nan 0.000 0.459 173 L N 4.532 125.618 121.223 -0.228 0.000 2.319 173 L HA 0.510 4.824 4.340 -0.042 0.000 0.281 173 L C 0.139 176.923 176.870 -0.144 0.000 1.005 173 L CA -0.251 54.426 54.840 -0.272 0.000 0.828 173 L CB 1.238 42.923 42.059 -0.623 0.000 1.227 173 L HN 0.726 nan 8.230 nan 0.000 0.415 174 E N 2.760 122.927 120.200 -0.055 0.000 2.316 174 E HA 0.482 4.806 4.350 -0.042 0.000 0.275 174 E C -0.704 175.931 176.600 0.059 0.000 1.029 174 E CA -0.317 56.087 56.400 0.008 0.000 0.871 174 E CB 1.327 31.030 29.700 0.006 0.000 1.022 174 E HN 0.468 nan 8.360 nan 0.000 0.418 175 V N 1.236 121.215 119.914 0.108 0.000 3.160 175 V HA 0.621 4.715 4.120 -0.042 0.000 0.310 175 V C -0.529 175.633 176.094 0.113 0.000 1.181 175 V CA -1.326 61.065 62.300 0.151 0.000 1.047 175 V CB 1.598 33.587 31.823 0.277 0.000 1.068 175 V HN 0.819 nan 8.190 nan 0.000 0.441 176 R N 1.951 122.505 120.500 0.090 0.000 2.582 176 R HA 0.792 5.107 4.340 -0.042 0.000 0.271 176 R C -0.045 176.290 176.300 0.059 0.000 1.078 176 R CA 0.212 56.321 56.100 0.016 0.000 1.127 176 R CB 0.964 31.205 30.300 -0.098 0.000 1.038 176 R HN 1.318 nan 8.270 nan 0.000 0.500 177 A N 2.809 125.640 122.820 0.018 0.000 2.290 177 A HA 0.392 4.687 4.320 -0.042 0.000 0.310 177 A C -1.207 176.372 177.584 -0.008 0.000 1.202 177 A CA -0.698 51.382 52.037 0.072 0.000 0.837 177 A CB 0.261 19.306 19.000 0.074 0.000 1.139 177 A HN 0.675 nan 8.150 nan 0.000 0.509 178 Y N 1.176 121.488 120.300 0.021 0.000 2.335 178 Y HA 0.272 4.797 4.550 -0.041 0.000 0.323 178 Y C 1.630 177.536 175.900 0.011 0.000 1.224 178 Y CA -0.115 57.987 58.100 0.003 0.000 1.241 178 Y CB 1.574 40.019 38.460 -0.025 0.000 1.235 178 Y HN 0.866 nan 8.280 nan 0.000 0.492 179 K N 1.707 122.193 120.400 0.145 0.000 2.026 179 K HA -0.057 4.238 4.320 -0.042 0.000 0.208 179 K C -0.052 176.610 176.600 0.103 0.000 1.048 179 K CA 1.102 57.448 56.287 0.098 0.000 0.929 179 K CB 0.068 32.606 32.500 0.064 0.000 0.713 179 K HN 0.628 nan 8.250 nan 0.000 0.439 180 R N 1.385 121.924 120.500 0.065 0.000 2.340 180 R HA 0.006 4.320 4.340 -0.042 0.000 0.300 180 R C 1.225 177.498 176.300 -0.046 0.000 1.069 180 R CA -0.296 55.785 56.100 -0.031 0.000 0.984 180 R CB 0.403 30.613 30.300 -0.151 0.000 1.003 180 R HN 0.493 nan 8.270 nan 0.000 0.459 181 W N 3.815 125.101 121.300 -0.023 0.000 2.342 181 W HA -0.262 4.372 4.660 -0.045 0.000 0.297 181 W C 0.413 176.840 176.519 -0.153 0.000 1.213 181 W CA 0.853 58.158 57.345 -0.068 0.000 1.251 181 W CB -0.369 29.081 29.460 -0.016 0.000 1.136 181 W HN 0.551 nan 8.180 nan 0.000 0.526 182 Q N 1.163 120.333 119.800 -1.050 0.000 2.084 182 Q HA -0.174 4.141 4.340 -0.042 0.000 0.202 182 Q C 1.871 177.555 176.000 -0.526 0.000 0.978 182 Q CA 2.398 57.528 55.803 -1.123 0.000 0.844 182 Q CB -0.647 27.295 28.738 -1.327 0.000 0.898 182 Q HN 0.222 nan 8.270 nan 0.000 0.426 183 D N -0.537 119.625 120.400 -0.396 0.000 2.117 183 D HA -0.092 4.522 4.640 -0.042 0.000 0.198 183 D C 1.924 177.992 176.300 -0.385 0.000 0.982 183 D CA 0.873 54.649 54.000 -0.374 0.000 0.828 183 D CB 0.017 40.629 40.800 -0.313 0.000 0.967 183 D HN 0.068 nan 8.370 nan 0.000 0.464 184 V N 0.808 120.604 119.914 -0.197 0.000 2.287 184 V HA -0.249 3.846 4.120 -0.042 0.000 0.248 184 V C 2.628 178.590 176.094 -0.221 0.000 1.053 184 V CA 1.962 64.186 62.300 -0.126 0.000 1.027 184 V CB -0.663 31.149 31.823 -0.018 0.000 0.646 184 V HN 0.176 nan 8.190 nan 0.000 0.447 185 S N -0.825 114.771 115.700 -0.174 0.000 2.356 185 S HA -0.203 4.242 4.470 -0.042 0.000 0.223 185 S C 2.007 176.479 174.600 -0.214 0.000 1.032 185 S CA 2.017 60.124 58.200 -0.155 0.000 1.005 185 S CB -0.284 62.928 63.200 0.021 0.000 0.867 185 S HN 0.510 nan 8.310 nan 0.000 0.449 186 M N 0.494 119.967 119.600 -0.212 0.000 2.159 186 M HA -0.003 4.451 4.480 -0.042 0.000 0.263 186 M C 1.989 178.122 176.300 -0.278 0.000 1.063 186 M CA 1.086 56.268 55.300 -0.196 0.000 1.110 186 M CB -0.305 32.196 32.600 -0.165 0.000 1.374 186 M HN 0.090 nan 8.290 nan 0.000 0.411 187 R N 0.493 120.768 120.500 -0.376 0.000 2.316 187 R HA 0.024 4.339 4.340 -0.042 0.000 0.202 187 R C 1.827 177.872 176.300 -0.424 0.000 1.029 187 R CA 0.622 56.485 56.100 -0.395 0.000 1.018 187 R CB -0.854 29.159 30.300 -0.479 0.000 0.888 187 R HN 0.474 nan 8.270 nan 0.000 0.471 188 R N -0.170 119.977 120.500 -0.589 0.000 2.105 188 R HA -0.043 4.272 4.340 -0.042 0.000 0.239 188 R C 1.933 177.953 176.300 -0.466 0.000 1.135 188 R CA 1.205 56.752 56.100 -0.922 0.000 0.967 188 R CB -0.207 29.424 30.300 -1.115 0.000 0.861 188 R HN 0.098 nan 8.270 nan 0.000 0.442 189 M N 0.463 119.873 119.600 -0.317 0.000 2.086 189 M HA -0.165 4.290 4.480 -0.042 0.000 0.261 189 M C 2.146 178.286 176.300 -0.266 0.000 1.067 189 M CA 1.552 56.719 55.300 -0.222 0.000 1.116 189 M CB -0.927 31.563 32.600 -0.184 0.000 1.348 189 M HN 0.204 nan 8.290 nan 0.000 0.407 190 E N 0.166 120.124 120.200 -0.404 0.000 2.051 190 E HA -0.195 4.130 4.350 -0.042 0.000 0.192 190 E C 2.047 178.462 176.600 -0.308 0.000 0.991 190 E CA 1.334 57.367 56.400 -0.612 0.000 0.799 190 E CB 0.014 29.159 29.700 -0.924 0.000 0.748 190 E HN 0.453 nan 8.360 nan 0.000 0.449 191 M N 0.149 119.628 119.600 -0.202 0.000 2.117 191 M HA -0.145 4.310 4.480 -0.042 0.000 0.262 191 M C 2.314 178.606 176.300 -0.012 0.000 1.065 191 M CA 1.254 56.530 55.300 -0.039 0.000 1.114 191 M CB -0.202 32.450 32.600 0.086 0.000 1.361 191 M HN 0.170 nan 8.290 nan 0.000 0.408 192 I N -0.215 120.321 120.570 -0.057 0.000 2.179 192 I HA -0.205 3.939 4.170 -0.042 0.000 0.242 192 I C 1.808 177.944 176.117 0.032 0.000 1.088 192 I CA 0.626 61.958 61.300 0.053 0.000 1.357 192 I CB -0.516 37.486 38.000 0.002 0.000 1.051 192 I HN 0.306 nan 8.210 nan 0.000 0.409 196 C N -0.348 118.963 119.300 0.018 0.000 3.070 196 C HA 0.295 4.730 4.460 -0.042 0.000 0.226 196 C C 0.399 175.368 174.990 -0.035 0.000 2.355 196 C CA -0.162 58.863 59.018 0.012 0.000 1.480 196 C CB 0.143 27.884 27.740 0.001 0.000 1.232 196 C HN 0.594 nan 8.230 nan 0.000 0.761 197 E N 2.442 122.580 120.200 -0.104 0.000 2.104 197 E HA 0.173 4.498 4.350 -0.042 0.000 0.278 197 E C 0.598 176.899 176.600 -0.498 0.000 1.127 197 E CA 0.170 56.359 56.400 -0.351 0.000 0.897 197 E CB 0.359 29.786 29.700 -0.456 0.000 1.043 197 E HN 0.385 nan 8.360 nan 0.000 0.410 198 R N 2.301 122.589 120.500 -0.353 0.000 2.334 198 R HA 0.047 4.361 4.340 -0.042 0.000 0.212 198 R C 1.664 177.827 176.300 -0.228 0.000 0.897 198 R CA 0.057 56.055 56.100 -0.170 0.000 1.056 198 R CB 0.334 30.618 30.300 -0.027 0.000 1.046 198 R HN 0.392 nan 8.270 nan 0.000 0.513 199 R N -0.093 120.157 120.500 -0.416 0.000 2.280 199 R HA 0.011 4.325 4.340 -0.042 0.000 0.207 199 R C 1.003 177.213 176.300 -0.151 0.000 1.043 199 R CA 0.806 56.749 56.100 -0.261 0.000 1.006 199 R CB -0.414 29.742 30.300 -0.240 0.000 0.885 199 R HN -0.052 nan 8.270 nan 0.000 0.467 200 F N 1.942 121.810 119.950 -0.136 0.000 2.102 200 F HA -0.059 4.443 4.527 -0.041 0.000 0.298 200 F C 2.229 178.009 175.800 -0.034 0.000 1.105 200 F CA 0.520 58.438 58.000 -0.136 0.000 1.239 200 F CB -0.810 38.090 39.000 -0.167 0.000 0.991 200 F HN -0.090 nan 8.300 nan 0.000 0.474 201 L N -0.173 121.151 121.223 0.168 0.000 2.079 201 L HA -0.236 4.079 4.340 -0.042 0.000 0.210 201 L C 2.493 179.413 176.870 0.083 0.000 1.081 201 L CA 1.757 56.663 54.840 0.111 0.000 0.752 201 L CB -0.794 41.322 42.059 0.095 0.000 0.896 201 L HN 0.268 nan 8.230 nan 0.000 0.433 202 S N -1.651 114.094 115.700 0.075 0.000 2.446 202 S HA -0.056 4.389 4.470 -0.042 0.000 0.225 202 S C 1.618 176.276 174.600 0.097 0.000 1.016 202 S CA 0.322 58.563 58.200 0.069 0.000 0.943 202 S CB -0.000 63.229 63.200 0.049 0.000 0.786 202 S HN 0.461 nan 8.310 nan 0.000 0.508 203 E N 0.748 121.027 120.200 0.133 0.000 2.340 203 E HA 0.208 4.533 4.350 -0.042 0.000 0.198 203 E C 0.400 177.123 176.600 0.205 0.000 0.961 203 E CA 0.427 56.938 56.400 0.184 0.000 0.905 203 E CB 1.146 30.983 29.700 0.227 0.000 0.884 203 E HN 0.557 nan 8.360 nan 0.000 0.491 204 V N -2.119 117.905 119.914 0.184 0.000 3.130 204 V HA 0.322 4.417 4.120 -0.042 0.000 0.310 204 V C -0.304 175.844 176.094 0.091 0.000 1.158 204 V CA -0.850 61.550 62.300 0.167 0.000 1.029 204 V CB 2.229 34.179 31.823 0.211 0.000 1.057 204 V HN -0.209 nan 8.190 nan 0.000 0.436 205 D N -0.106 120.335 120.400 0.069 0.000 2.259 205 D HA 0.170 4.785 4.640 -0.042 0.000 0.216 205 D C -0.339 175.781 176.300 -0.300 0.000 0.961 205 D CA 1.734 55.674 54.000 -0.099 0.000 0.878 205 D CB 0.292 41.054 40.800 -0.063 0.000 1.009 205 D HN 0.651 nan 8.370 nan 0.000 0.490 206 Y N -0.172 120.172 120.300 0.073 0.000 2.499 206 Y HA 0.506 5.031 4.550 -0.042 0.000 0.347 206 Y C -0.129 175.788 175.900 0.028 0.000 0.987 206 Y CA -0.806 57.332 58.100 0.062 0.000 1.044 206 Y CB 2.216 40.720 38.460 0.073 0.000 1.245 206 Y HN -0.312 nan 8.280 nan 0.000 0.461 207 L N 2.969 124.279 121.223 0.145 0.000 2.341 207 L HA 0.714 5.029 4.340 -0.042 0.000 0.278 207 L C -1.242 175.646 176.870 0.031 0.000 1.005 207 L CA -1.033 53.797 54.840 -0.015 0.000 0.818 207 L CB 1.766 43.687 42.059 -0.230 0.000 1.259 207 L HN 0.373 nan 8.230 nan 0.000 0.418 208 V N 2.038 121.979 119.914 0.044 0.000 2.495 208 V HA 0.394 4.489 4.120 -0.042 0.000 0.298 208 V C -0.663 175.342 176.094 -0.147 0.000 1.031 208 V CA -0.551 61.796 62.300 0.079 0.000 0.871 208 V CB 1.810 33.835 31.823 0.337 0.000 0.988 208 V HN 0.808 nan 8.190 nan 0.000 0.432 209 C N 5.380 124.449 119.300 -0.385 0.000 2.344 209 C HA 0.768 5.203 4.460 -0.042 0.000 0.326 209 C C 0.046 174.782 174.990 -0.423 0.000 1.201 209 C CA -0.797 57.899 59.018 -0.536 0.000 1.410 209 C CB 0.492 27.557 27.740 -1.124 0.000 2.070 209 C HN 0.786 nan 8.230 nan 0.000 0.445 210 V N -0.142 119.662 119.914 -0.183 0.000 3.001 210 V HA 0.692 4.787 4.120 -0.042 0.000 0.314 210 V C -0.654 175.454 176.094 0.023 0.000 1.099 210 V CA -0.551 61.709 62.300 -0.065 0.000 0.989 210 V CB 1.565 33.321 31.823 -0.112 0.000 1.040 210 V HN 0.584 nan 8.190 nan 0.000 0.434 211 D N 0.854 121.295 120.400 0.068 0.000 2.382 211 D HA 0.238 4.853 4.640 -0.042 0.000 0.240 211 D C 0.666 176.908 176.300 -0.097 0.000 1.146 211 D CA 0.316 54.310 54.000 -0.009 0.000 0.897 211 D CB 1.897 42.671 40.800 -0.043 0.000 1.197 211 D HN 0.488 nan 8.370 nan 0.000 0.432 212 V N 1.300 121.102 119.914 -0.186 0.000 3.174 212 V HA -0.072 4.023 4.120 -0.042 0.000 0.254 212 V C 0.410 176.355 176.094 -0.248 0.000 1.120 212 V CA 0.685 62.778 62.300 -0.345 0.000 1.114 212 V CB -0.157 31.559 31.823 -0.179 0.000 0.756 212 V HN 0.566 nan 8.190 nan 0.000 0.467 213 D N 1.036 121.169 120.400 -0.444 0.000 2.934 213 D HA 0.153 4.767 4.640 -0.042 0.000 0.237 213 D C 0.032 176.006 176.300 -0.542 0.000 1.158 213 D CA 0.139 53.544 54.000 -0.993 0.000 0.971 213 D CB 0.076 40.150 40.800 -1.211 0.000 1.123 213 D HN 0.267 nan 8.370 nan 0.000 0.467 214 M N 0.675 120.110 119.600 -0.277 0.000 2.644 214 M HA 0.341 4.795 4.480 -0.042 0.000 0.273 214 M C -0.754 175.495 176.300 -0.085 0.000 1.253 214 M CA -0.517 54.574 55.300 -0.348 0.000 0.852 214 M CB 2.541 34.706 32.600 -0.725 0.000 1.708 214 M HN 0.209 nan 8.290 nan 0.000 0.471 215 E N 0.511 120.579 120.200 -0.220 0.000 2.356 215 E HA 0.688 5.012 4.350 -0.042 0.000 0.275 215 E C -1.761 174.801 176.600 -0.064 0.000 0.904 215 E CA -0.672 55.711 56.400 -0.028 0.000 0.757 215 E CB 1.917 31.643 29.700 0.043 0.000 1.232 215 E HN 0.332 nan 8.360 nan 0.000 0.442 216 F N 1.494 121.551 119.950 0.179 0.000 2.427 216 F HA 0.372 4.875 4.527 -0.040 0.000 0.352 216 F C 1.546 177.331 175.800 -0.024 0.000 1.100 216 F CA -0.355 57.736 58.000 0.151 0.000 1.191 216 F CB 1.100 40.184 39.000 0.140 0.000 1.128 216 F HN 0.456 nan 8.300 nan 0.000 0.533 217 R N 0.214 120.660 120.500 -0.089 0.000 2.394 217 R HA 0.169 4.484 4.340 -0.042 0.000 0.220 217 R C -0.420 175.503 176.300 -0.628 0.000 0.887 217 R CA 0.043 55.986 56.100 -0.263 0.000 1.034 217 R CB 0.541 30.766 30.300 -0.125 0.000 1.179 217 R HN 0.565 nan 8.270 nan 0.000 0.561 218 D N -0.908 119.120 120.400 -0.620 0.000 2.677 218 D HA 0.038 4.652 4.640 -0.042 0.000 0.298 218 D C -1.404 174.856 176.300 -0.068 0.000 1.250 218 D CA -0.811 52.980 54.000 -0.348 0.000 0.888 218 D CB 1.085 41.823 40.800 -0.102 0.000 1.397 218 D HN -0.036 nan 8.370 nan 0.000 0.461 219 H N -0.101 119.004 119.070 0.058 0.000 3.192 219 H HA 0.298 4.828 4.556 -0.043 0.000 0.295 219 H C -0.816 174.578 175.328 0.109 0.000 0.943 219 H CA 0.789 56.915 56.048 0.129 0.000 1.416 219 H CB 0.211 30.053 29.762 0.132 0.000 1.434 219 H HN -0.083 nan 8.280 nan 0.000 0.565 220 V N 6.254 125.999 119.914 -0.282 0.000 2.380 220 V HA 0.525 4.620 4.120 -0.042 0.000 0.286 220 V C 0.678 176.442 176.094 -0.549 0.000 1.015 220 V CA 0.213 62.451 62.300 -0.103 0.000 0.834 220 V CB 1.205 33.241 31.823 0.356 0.000 1.009 220 V HN 1.036 nan 8.190 nan 0.000 0.428 221 G N 2.190 110.636 108.800 -0.590 0.000 3.166 221 G HA2 0.514 4.448 3.960 -0.042 0.000 0.267 221 G HA3 0.514 4.448 3.960 -0.042 0.000 0.267 221 G C 0.806 175.360 174.900 -0.577 0.000 1.256 221 G CA 0.229 44.953 45.100 -0.626 0.000 0.859 221 G HN 0.795 nan 8.290 nan 0.000 0.590 222 V N -0.417 119.118 119.914 -0.632 0.000 3.078 222 V HA -0.015 4.079 4.120 -0.042 0.000 0.265 222 V C 2.267 177.827 176.094 -0.890 0.000 1.122 222 V CA 2.226 63.926 62.300 -0.999 0.000 1.141 222 V CB -0.581 30.441 31.823 -1.336 0.000 0.735 222 V HN 0.730 nan 8.190 nan 0.000 0.498 223 E N 2.965 122.783 120.200 -0.636 0.000 2.273 223 E HA -0.276 4.048 4.350 -0.042 0.000 0.198 223 E C 2.014 178.193 176.600 -0.703 0.000 1.002 223 E CA 2.267 58.250 56.400 -0.695 0.000 0.828 223 E CB -0.801 28.162 29.700 -1.229 0.000 0.747 223 E HN 0.880 nan 8.360 nan 0.000 0.491 224 I N -1.378 118.722 120.570 -0.784 0.000 2.928 224 I HA 0.090 4.235 4.170 -0.042 0.000 0.266 224 I C 0.993 176.579 176.117 -0.884 0.000 1.234 224 I CA -0.076 60.640 61.300 -0.973 0.000 1.483 224 I CB -0.165 37.150 38.000 -1.142 0.000 1.097 224 I HN -0.152 nan 8.210 nan 0.000 0.455 225 L N 1.941 122.697 121.223 -0.779 0.000 2.380 225 L HA 0.424 4.739 4.340 -0.042 0.000 0.273 225 L C 0.236 176.926 176.870 -0.299 0.000 1.138 225 L CA 0.329 54.725 54.840 -0.739 0.000 0.832 225 L CB 0.893 42.141 42.059 -1.352 0.000 1.124 225 L HN 0.243 nan 8.230 nan 0.000 0.454 226 T N 1.776 116.324 114.554 -0.010 0.000 2.800 226 T HA 0.198 4.523 4.350 -0.042 0.000 0.327 226 T C -2.370 172.579 174.700 0.414 0.000 1.838 226 T CA -0.666 61.577 62.100 0.237 0.000 1.024 226 T CB 1.409 70.361 68.868 0.140 0.000 1.755 226 T HN 0.204 nan 8.240 nan 0.000 0.507 227 P HA 0.104 nan 4.420 nan 0.000 0.216 227 P C -0.230 177.204 177.300 0.223 0.000 1.153 227 P CA 0.799 64.052 63.100 0.254 0.000 0.858 227 P CB 0.182 31.988 31.700 0.177 0.000 0.789 228 L N -1.376 119.978 121.223 0.219 0.000 2.543 228 L HA 0.505 4.820 4.340 -0.042 0.000 0.265 228 L C -1.460 175.530 176.870 0.201 0.000 0.945 228 L CA -1.178 53.753 54.840 0.151 0.000 0.869 228 L CB 1.033 43.160 42.059 0.114 0.000 1.294 228 L HN -0.140 nan 8.230 nan 0.000 0.405 229 F N 2.411 122.388 119.950 0.045 0.000 2.588 229 F HA 1.029 5.529 4.527 -0.045 0.000 0.314 229 F C -0.034 175.743 175.800 -0.039 0.000 1.069 229 F CA -0.436 57.549 58.000 -0.025 0.000 0.931 229 F CB 1.637 40.569 39.000 -0.113 0.000 1.260 229 F HN 0.621 nan 8.300 nan 0.000 0.465 230 G N 0.154 109.007 108.800 0.089 0.000 2.714 230 G HA2 0.626 4.561 3.960 -0.042 0.000 0.292 230 G HA3 0.626 4.561 3.960 -0.042 0.000 0.292 230 G C -1.796 173.235 174.900 0.217 0.000 1.308 230 G CA -1.134 43.973 45.100 0.010 0.000 0.964 230 G HN 0.757 nan 8.290 nan 0.000 0.484 231 T N 1.009 115.727 114.554 0.274 0.000 2.848 231 T HA 0.412 4.737 4.350 -0.042 0.000 0.285 231 T C 0.159 174.997 174.700 0.230 0.000 0.995 231 T CA -0.342 61.851 62.100 0.156 0.000 0.970 231 T CB 1.280 70.197 68.868 0.081 0.000 0.976 231 T HN 0.353 nan 8.240 nan 0.000 0.441 232 L N 3.992 125.259 121.223 0.074 0.000 2.513 232 L HA 0.112 4.426 4.340 -0.042 0.000 0.272 232 L C 1.127 178.136 176.870 0.232 0.000 1.187 232 L CA -0.373 54.514 54.840 0.077 0.000 0.895 232 L CB 0.040 42.080 42.059 -0.030 0.000 1.147 232 L HN 0.612 nan 8.230 nan 0.000 0.483 233 H N 7.195 126.396 119.070 0.218 0.000 2.886 233 H HA 0.057 4.589 4.556 -0.040 0.000 0.329 233 H C -1.654 173.865 175.328 0.317 0.000 1.044 233 H CA -1.640 54.583 56.048 0.292 0.000 1.456 233 H CB 1.557 31.610 29.762 0.485 0.000 1.464 233 H HN 0.396 nan 8.280 nan 0.000 0.573 234 P HA -0.080 nan 4.420 nan 0.000 0.220 234 P C 1.261 178.711 177.300 0.250 0.000 1.148 234 P CA 1.337 64.600 63.100 0.271 0.000 0.803 234 P CB -0.014 31.514 31.700 -0.286 0.000 0.782 235 G N -1.709 107.246 108.800 0.257 0.000 2.572 235 G HA2 -0.105 3.830 3.960 -0.042 0.000 0.216 235 G HA3 -0.105 3.830 3.960 -0.042 0.000 0.216 235 G C 0.706 175.141 174.900 -0.775 0.000 1.133 235 G CA 0.207 45.053 45.100 -0.423 0.000 0.791 235 G HN 0.255 nan 8.290 nan 0.000 0.538 236 F N -1.281 118.734 119.950 0.109 0.000 2.899 236 F HA 0.197 4.683 4.527 -0.068 0.000 0.337 236 F C 1.559 177.472 175.800 0.188 0.000 1.129 236 F CA -1.156 56.874 58.000 0.051 0.000 1.128 236 F CB 0.060 39.020 39.000 -0.066 0.000 1.154 236 F HN 0.202 nan 8.300 nan 0.000 0.531 237 Y N -0.791 119.729 120.300 0.365 0.000 2.403 237 Y HA 0.164 4.741 4.550 0.044 0.000 0.291 237 Y C 1.827 177.942 175.900 0.358 0.000 1.143 237 Y CA 1.163 59.483 58.100 0.367 0.000 1.257 237 Y CB -1.078 37.581 38.460 0.332 0.000 0.984 237 Y HN 0.005 nan 8.280 nan 0.000 0.550 238 G N -0.083 108.578 108.800 -0.232 0.000 3.088 238 G HA2 0.140 4.074 3.960 -0.042 0.000 0.217 238 G HA3 0.140 4.074 3.960 -0.042 0.000 0.217 238 G C -0.034 174.884 174.900 0.030 0.000 1.159 238 G CA -0.117 44.935 45.100 -0.080 0.000 0.760 238 G HN 0.278 nan 8.290 nan 0.000 0.550 239 S N 0.527 116.305 115.700 0.130 0.000 2.586 239 S HA 0.486 4.930 4.470 -0.042 0.000 0.274 239 S C 0.614 175.150 174.600 -0.106 0.000 1.281 239 S CA -0.550 57.690 58.200 0.067 0.000 1.035 239 S CB 1.476 64.800 63.200 0.206 0.000 0.962 239 S HN 0.474 nan 8.310 nan 0.000 0.512 240 S N 1.654 117.210 115.700 -0.239 0.000 2.601 240 S HA 0.216 4.660 4.470 -0.042 0.000 0.271 240 S C 1.244 175.359 174.600 -0.809 0.000 1.305 240 S CA -0.830 57.150 58.200 -0.367 0.000 1.022 240 S CB 0.619 63.691 63.200 -0.213 0.000 0.940 240 S HN 0.814 nan 8.310 nan 0.000 0.525 241 R N 1.353 121.349 120.500 -0.840 0.000 2.127 241 R HA -0.143 4.172 4.340 -0.042 0.000 0.238 241 R C 1.542 177.443 176.300 -0.665 0.000 1.134 241 R CA 1.576 57.014 56.100 -1.103 0.000 0.975 241 R CB -0.749 29.328 30.300 -0.372 0.000 0.865 241 R HN 0.778 nan 8.270 nan 0.000 0.447 242 E N 1.598 121.570 120.200 -0.380 0.000 2.204 242 E HA -0.148 4.176 4.350 -0.042 0.000 0.195 242 E C 1.748 178.210 176.600 -0.229 0.000 0.990 242 E CA 1.428 57.697 56.400 -0.218 0.000 0.821 242 E CB -0.248 29.371 29.700 -0.134 0.000 0.750 242 E HN 0.553 nan 8.360 nan 0.000 0.477 243 A N 0.916 123.545 122.820 -0.320 0.000 2.169 243 A HA 0.151 4.446 4.320 -0.042 0.000 0.212 243 A C 0.886 178.317 177.584 -0.256 0.000 1.153 243 A CA -0.451 51.453 52.037 -0.222 0.000 0.756 243 A CB -0.556 18.356 19.000 -0.147 0.000 0.813 243 A HN 0.163 nan 8.150 nan 0.000 0.471 244 F N 1.036 120.698 119.950 -0.480 0.000 2.563 244 F HA 0.063 4.562 4.527 -0.047 0.000 0.363 244 F C 1.569 176.872 175.800 -0.829 0.000 1.123 244 F CA 0.376 57.824 58.000 -0.920 0.000 1.307 244 F CB 0.769 39.048 39.000 -1.201 0.000 1.115 244 F HN 0.153 nan 8.300 nan 0.000 0.592 245 T N 0.783 114.780 114.554 -0.929 0.000 3.467 245 T HA 0.194 4.518 4.350 -0.042 0.000 0.232 245 T C -0.148 174.574 174.700 0.037 0.000 0.876 245 T CA -0.378 61.491 62.100 -0.386 0.000 0.939 245 T CB -1.218 67.460 68.868 -0.317 0.000 1.165 245 T HN 0.352 nan 8.240 nan 0.000 0.615 246 Y N 1.001 121.361 120.300 0.101 0.000 2.511 246 Y HA 0.174 4.709 4.550 -0.024 0.000 0.347 246 Y C 1.194 177.167 175.900 0.122 0.000 1.257 246 Y CA -1.209 57.006 58.100 0.193 0.000 1.469 246 Y CB 0.457 38.997 38.460 0.134 0.000 1.353 246 Y HN 0.257 nan 8.280 nan 0.000 0.617 247 E N 1.748 122.102 120.200 0.257 0.000 2.417 247 E HA -0.039 4.285 4.350 -0.042 0.000 0.261 247 E C 0.015 176.739 176.600 0.206 0.000 1.000 247 E CA 0.146 56.630 56.400 0.141 0.000 0.919 247 E CB 0.492 30.209 29.700 0.030 0.000 0.955 247 E HN 0.394 nan 8.360 nan 0.000 0.455 248 R N 3.655 124.279 120.500 0.207 0.000 2.437 248 R HA 0.189 4.504 4.340 -0.042 0.000 0.257 248 R C -0.059 176.418 176.300 0.294 0.000 0.927 248 R CA -0.008 56.272 56.100 0.299 0.000 1.078 248 R CB 0.132 30.540 30.300 0.181 0.000 1.161 248 R HN 0.393 nan 8.270 nan 0.000 0.529 249 R N 1.628 122.206 120.500 0.131 0.000 2.216 249 R HA 0.172 4.486 4.340 -0.042 0.000 0.332 249 R C -1.720 174.421 176.300 -0.265 0.000 1.056 249 R CA -1.637 54.426 56.100 -0.062 0.000 0.901 249 R CB 0.758 31.028 30.300 -0.049 0.000 1.039 249 R HN -0.179 nan 8.270 nan 0.000 0.456 250 P HA -0.154 nan 4.420 nan 0.000 0.223 250 P C 0.403 177.485 177.300 -0.364 0.000 1.144 250 P CA 1.029 63.547 63.100 -0.970 0.000 0.783 250 P CB 0.361 31.587 31.700 -0.790 0.000 0.771 251 Q N -1.150 118.520 119.800 -0.216 0.000 2.436 251 Q HA 0.033 4.348 4.340 -0.042 0.000 0.209 251 Q C 0.926 176.893 176.000 -0.054 0.000 0.965 251 Q CA 0.507 56.244 55.803 -0.110 0.000 0.910 251 Q CB -0.400 28.287 28.738 -0.086 0.000 0.980 251 Q HN 0.106 nan 8.270 nan 0.000 0.491 252 S N -0.292 115.387 115.700 -0.035 0.000 2.541 252 S HA 0.102 4.546 4.470 -0.042 0.000 0.283 252 S C 0.839 175.475 174.600 0.059 0.000 1.196 252 S CA -0.692 57.519 58.200 0.019 0.000 1.062 252 S CB 0.879 64.084 63.200 0.008 0.000 1.009 252 S HN 0.064 nan 8.310 nan 0.000 0.502 253 Q N 2.987 122.839 119.800 0.085 0.000 2.234 253 Q HA -0.085 4.230 4.340 -0.042 0.000 0.206 253 Q C 1.960 178.006 176.000 0.076 0.000 0.980 253 Q CA 1.640 57.506 55.803 0.106 0.000 0.869 253 Q CB -0.759 28.071 28.738 0.152 0.000 0.912 253 Q HN 0.826 nan 8.270 nan 0.000 0.436 254 A N -0.100 122.695 122.820 -0.042 0.000 2.238 254 A HA -0.059 4.236 4.320 -0.042 0.000 0.208 254 A C 0.442 177.991 177.584 -0.058 0.000 1.177 254 A CA -0.388 51.534 52.037 -0.192 0.000 0.804 254 A CB -0.597 18.051 19.000 -0.586 0.000 0.823 254 A HN 0.300 nan 8.150 nan 0.000 0.482 255 Y N 0.706 120.950 120.300 -0.094 0.000 2.717 255 Y HA 0.335 4.861 4.550 -0.041 0.000 0.330 255 Y C -0.361 175.492 175.900 -0.078 0.000 1.217 255 Y CA -0.257 57.806 58.100 -0.061 0.000 1.506 255 Y CB -0.034 38.403 38.460 -0.038 0.000 1.268 255 Y HN 0.196 nan 8.280 nan 0.000 0.561 256 I N 9.294 129.528 120.570 -0.560 0.000 2.478 256 I HA 0.318 4.463 4.170 -0.042 0.000 0.287 256 I C -2.386 173.343 176.117 -0.646 0.000 1.042 256 I CA -2.288 58.622 61.300 -0.650 0.000 1.067 256 I CB 2.021 39.695 38.000 -0.544 0.000 1.233 256 I HN 0.519 nan 8.210 nan 0.000 0.431 257 P HA 0.099 nan 4.420 nan 0.000 0.270 257 P C 0.268 177.526 177.300 -0.069 0.000 1.223 257 P CA -0.424 62.489 63.100 -0.312 0.000 0.785 257 P CB 0.673 32.257 31.700 -0.192 0.000 0.923 258 K N 1.318 121.722 120.400 0.007 0.000 2.360 258 K HA -0.115 4.179 4.320 -0.042 0.000 0.201 258 K C 0.622 177.224 176.600 0.004 0.000 1.046 258 K CA 1.341 57.641 56.287 0.022 0.000 0.945 258 K CB -0.497 32.012 32.500 0.014 0.000 0.750 258 K HN 0.600 nan 8.250 nan 0.000 0.464 259 D N -0.092 120.306 120.400 -0.004 0.000 2.342 259 D HA 0.040 4.655 4.640 -0.042 0.000 0.221 259 D C 0.021 176.320 176.300 -0.002 0.000 1.101 259 D CA -0.045 53.950 54.000 -0.008 0.000 0.837 259 D CB 0.090 40.884 40.800 -0.009 0.000 0.938 259 D HN 0.075 nan 8.370 nan 0.000 0.508 260 E N -0.430 119.777 120.200 0.011 0.000 2.299 260 E HA 0.652 4.977 4.350 -0.042 0.000 0.265 260 E C -0.394 176.291 176.600 0.141 0.000 0.911 260 E CA -1.203 55.206 56.400 0.016 0.000 0.789 260 E CB 2.166 31.824 29.700 -0.071 0.000 1.246 260 E HN 0.185 nan 8.360 nan 0.000 0.427 261 G N 1.675 110.555 108.800 0.133 0.000 2.931 261 G HA2 -0.092 3.843 3.960 -0.042 0.000 0.675 261 G HA3 -0.092 3.843 3.960 -0.042 0.000 0.675 261 G C -0.515 174.531 174.900 0.242 0.000 1.339 261 G CA -0.700 44.592 45.100 0.320 0.000 0.866 261 G HN 0.512 nan 8.290 nan 0.000 0.616 262 D N 0.339 120.841 120.400 0.170 0.000 2.320 262 D HA 0.242 4.857 4.640 -0.042 0.000 0.228 262 D C 0.763 176.838 176.300 -0.374 0.000 0.978 262 D CA 1.368 55.291 54.000 -0.130 0.000 0.905 262 D CB 0.262 41.067 40.800 0.008 0.000 1.051 262 D HN 0.353 nan 8.370 nan 0.000 0.471 263 F N -1.477 118.581 119.950 0.179 0.000 2.664 263 F HA 0.330 4.823 4.527 -0.056 0.000 0.317 263 F C -0.922 174.456 175.800 -0.703 0.000 1.108 263 F CA -1.352 56.516 58.000 -0.219 0.000 0.957 263 F CB 1.618 40.336 39.000 -0.469 0.000 1.365 263 F HN -0.296 nan 8.300 nan 0.000 0.475 264 Y N 1.848 121.572 120.300 -0.960 0.000 2.417 264 Y HA 0.473 5.002 4.550 -0.035 0.000 0.336 264 Y C -1.280 174.434 175.900 -0.309 0.000 0.961 264 Y CA -1.118 56.493 58.100 -0.815 0.000 1.215 264 Y CB 0.163 37.886 38.460 -1.229 0.000 1.120 264 Y HN 0.361 nan 8.280 nan 0.000 0.499 265 Y N 5.552 125.663 120.300 -0.315 0.000 2.310 265 Y HA 0.323 4.855 4.550 -0.029 0.000 0.326 265 Y C 0.388 176.185 175.900 -0.171 0.000 1.151 265 Y CA -0.754 57.279 58.100 -0.113 0.000 1.195 265 Y CB 1.062 39.493 38.460 -0.048 0.000 1.210 265 Y HN 0.537 nan 8.280 nan 0.000 0.483 266 M N 1.766 121.499 119.600 0.221 0.000 2.216 266 M HA 0.304 4.759 4.480 -0.042 0.000 0.356 266 M C 1.263 177.684 176.300 0.202 0.000 1.205 266 M CA 0.117 55.538 55.300 0.201 0.000 1.122 266 M CB 1.016 33.656 32.600 0.066 0.000 1.571 266 M HN 0.982 nan 8.290 nan 0.000 0.464 267 G N 2.340 111.249 108.800 0.181 0.000 2.535 267 G HA2 -0.090 3.845 3.960 -0.042 0.000 0.218 267 G HA3 -0.090 3.845 3.960 -0.042 0.000 0.218 267 G C 0.919 176.002 174.900 0.304 0.000 1.122 267 G CA 0.818 46.048 45.100 0.216 0.000 0.769 267 G HN 0.851 nan 8.290 nan 0.000 0.549 268 A N -0.703 122.270 122.820 0.255 0.000 2.251 268 A HA 0.569 4.864 4.320 -0.042 0.000 0.209 268 A C 0.262 178.060 177.584 0.357 0.000 1.187 268 A CA -0.128 52.048 52.037 0.231 0.000 0.823 268 A CB -0.085 18.987 19.000 0.119 0.000 0.846 268 A HN 0.418 nan 8.150 nan 0.000 0.486 269 F N 0.445 120.540 119.950 0.242 0.000 3.395 269 F HA 0.441 4.942 4.527 -0.042 0.000 0.382 269 F C -1.366 174.578 175.800 0.241 0.000 1.264 269 F CA -1.475 56.658 58.000 0.221 0.000 1.277 269 F CB 0.779 39.976 39.000 0.329 0.000 1.780 269 F HN 0.190 nan 8.300 nan 0.000 0.691 270 F N 3.010 123.144 119.950 0.307 0.000 2.692 270 F HA 1.043 5.544 4.527 -0.044 0.000 0.320 270 F C -0.389 175.049 175.800 -0.604 0.000 1.123 270 F CA -0.667 57.175 58.000 -0.262 0.000 0.961 270 F CB 1.630 40.479 39.000 -0.252 0.000 1.383 270 F HN 0.511 nan 8.300 nan 0.000 0.483 271 G N -1.016 107.114 108.800 -1.116 0.000 2.325 271 G HA2 0.665 4.600 3.960 -0.042 0.000 0.295 271 G HA3 0.665 4.600 3.960 -0.042 0.000 0.295 271 G C -0.857 173.687 174.900 -0.592 0.000 1.274 271 G CA 0.069 44.662 45.100 -0.845 0.000 0.857 271 G HN 2.163 nan 8.290 nan 0.000 0.499 272 G N -1.337 107.462 108.800 -0.002 0.000 2.350 272 G HA2 0.596 4.531 3.960 -0.042 0.000 0.276 272 G HA3 0.596 4.531 3.960 -0.042 0.000 0.276 272 G C 0.126 175.232 174.900 0.344 0.000 1.313 272 G CA 0.760 46.013 45.100 0.255 0.000 0.903 272 G HN 2.204 nan 8.290 nan 0.000 0.490 273 S N -0.655 115.187 115.700 0.236 0.000 2.576 273 S HA 0.349 4.793 4.470 -0.042 0.000 0.272 273 S C 1.678 176.273 174.600 -0.007 0.000 1.352 273 S CA 0.288 58.471 58.200 -0.029 0.000 1.021 273 S CB 1.416 64.570 63.200 -0.077 0.000 0.887 273 S HN 1.460 nan 8.310 nan 0.000 0.542 274 V N 1.969 121.853 119.914 -0.050 0.000 2.282 274 V HA -0.255 3.840 4.120 -0.042 0.000 0.249 274 V C 2.936 179.048 176.094 0.031 0.000 1.057 274 V CA 2.466 64.766 62.300 -0.001 0.000 1.032 274 V CB -1.360 30.485 31.823 0.037 0.000 0.645 274 V HN 1.027 nan 8.190 nan 0.000 0.447 275 Q N -0.418 119.401 119.800 0.033 0.000 2.061 275 Q HA -0.260 4.055 4.340 -0.042 0.000 0.204 275 Q C 2.291 178.323 176.000 0.054 0.000 0.984 275 Q CA 2.013 57.853 55.803 0.061 0.000 0.846 275 Q CB -0.074 28.694 28.738 0.050 0.000 0.902 275 Q HN 0.612 nan 8.270 nan 0.000 0.421 276 E N -0.347 119.878 120.200 0.042 0.000 2.107 276 E HA -0.105 4.220 4.350 -0.042 0.000 0.191 276 E C 2.167 178.762 176.600 -0.008 0.000 0.982 276 E CA 0.945 57.369 56.400 0.041 0.000 0.809 276 E CB -0.105 29.637 29.700 0.070 0.000 0.756 276 E HN 0.262 nan 8.360 nan 0.000 0.459 277 V N 2.048 121.956 119.914 -0.010 0.000 2.343 277 V HA -0.240 3.855 4.120 -0.042 0.000 0.247 277 V C 2.419 178.463 176.094 -0.084 0.000 1.051 277 V CA 1.501 63.780 62.300 -0.036 0.000 1.036 277 V CB -0.452 31.351 31.823 -0.034 0.000 0.654 277 V HN 0.206 nan 8.190 nan 0.000 0.451 278 Q N 0.013 119.779 119.800 -0.057 0.000 2.124 278 Q HA -0.173 4.141 4.340 -0.042 0.000 0.202 278 Q C 2.391 178.330 176.000 -0.101 0.000 0.977 278 Q CA 1.459 57.191 55.803 -0.118 0.000 0.850 278 Q CB -0.392 28.329 28.738 -0.029 0.000 0.901 278 Q HN 0.612 nan 8.270 nan 0.000 0.429 279 R N 0.496 120.975 120.500 -0.034 0.000 2.083 279 R HA -0.103 4.211 4.340 -0.042 0.000 0.237 279 R C 2.473 178.600 176.300 -0.288 0.000 1.137 279 R CA 1.148 57.217 56.100 -0.052 0.000 0.951 279 R CB -0.520 29.792 30.300 0.020 0.000 0.851 279 R HN 0.201 nan 8.270 nan 0.000 0.434 280 L N 0.817 121.748 121.223 -0.487 0.000 2.017 280 L HA -0.197 4.117 4.340 -0.042 0.000 0.208 280 L C 2.466 178.908 176.870 -0.713 0.000 1.073 280 L CA 2.148 56.346 54.840 -1.071 0.000 0.745 280 L CB -0.518 41.040 42.059 -0.834 0.000 0.894 280 L HN 0.362 nan 8.230 nan 0.000 0.432 281 T N -2.844 111.467 114.554 -0.404 0.000 2.812 281 T HA -0.229 4.096 4.350 -0.042 0.000 0.264 281 T C 2.031 176.602 174.700 -0.215 0.000 1.042 281 T CA 1.125 63.055 62.100 -0.284 0.000 1.140 281 T CB -0.480 68.279 68.868 -0.181 0.000 0.870 281 T HN 0.370 nan 8.240 nan 0.000 0.445 282 R N 1.519 121.904 120.500 -0.192 0.000 2.080 282 R HA -0.035 4.279 4.340 -0.042 0.000 0.236 282 R C 2.755 179.023 176.300 -0.053 0.000 1.137 282 R CA 1.631 57.696 56.100 -0.059 0.000 0.943 282 R CB -0.906 29.424 30.300 0.050 0.000 0.846 282 R HN 0.478 nan 8.270 nan 0.000 0.431 283 A N 0.459 123.203 122.820 -0.126 0.000 1.908 283 A HA -0.204 4.091 4.320 -0.042 0.000 0.218 283 A C 2.544 180.068 177.584 -0.100 0.000 1.181 283 A CA 1.726 53.718 52.037 -0.075 0.000 0.627 283 A CB -0.989 18.002 19.000 -0.014 0.000 0.818 283 A HN 0.625 nan 8.150 nan 0.000 0.445 284 C N -1.887 117.294 119.300 -0.198 0.000 2.446 284 C HA -0.040 4.394 4.460 -0.042 0.000 0.277 284 C C 2.642 177.511 174.990 -0.202 0.000 1.275 284 C CA 1.196 60.101 59.018 -0.187 0.000 1.727 284 C CB -1.439 26.157 27.740 -0.240 0.000 2.010 284 C HN 0.838 nan 8.230 nan 0.000 0.486 285 H N 1.222 120.154 119.070 -0.231 0.000 2.293 285 H HA -0.127 4.403 4.556 -0.043 0.000 0.300 285 H C 2.201 177.427 175.328 -0.170 0.000 1.082 285 H CA 2.011 57.936 56.048 -0.204 0.000 1.308 285 H CB -0.482 29.185 29.762 -0.157 0.000 1.375 285 H HN 0.520 nan 8.280 nan 0.000 0.495 286 Q N -0.242 119.375 119.800 -0.304 0.000 2.096 286 Q HA -0.147 4.168 4.340 -0.042 0.000 0.204 286 Q C 2.539 178.406 176.000 -0.222 0.000 0.982 286 Q CA 1.335 56.964 55.803 -0.289 0.000 0.850 286 Q CB -0.217 28.444 28.738 -0.127 0.000 0.901 286 Q HN 0.612 nan 8.270 nan 0.000 0.422 287 A N 0.870 123.583 122.820 -0.178 0.000 1.902 287 A HA -0.179 4.116 4.320 -0.042 0.000 0.217 287 A C 2.069 179.505 177.584 -0.247 0.000 1.181 287 A CA 1.384 53.343 52.037 -0.129 0.000 0.623 287 A CB -0.475 18.531 19.000 0.010 0.000 0.818 287 A HN 0.288 nan 8.150 nan 0.000 0.443 288 M N -1.219 118.092 119.600 -0.481 0.000 2.175 288 M HA -0.126 4.328 4.480 -0.042 0.000 0.264 288 M C 2.366 178.533 176.300 -0.222 0.000 1.063 288 M CA 1.498 56.541 55.300 -0.429 0.000 1.119 288 M CB -0.428 31.922 32.600 -0.417 0.000 1.377 288 M HN 0.435 nan 8.290 nan 0.000 0.415 289 M N -0.623 118.817 119.600 -0.267 0.000 2.117 289 M HA -0.179 4.276 4.480 -0.042 0.000 0.262 289 M C 2.165 178.390 176.300 -0.125 0.000 1.065 289 M CA 1.273 56.448 55.300 -0.209 0.000 1.114 289 M CB -0.538 31.878 32.600 -0.308 0.000 1.361 289 M HN 0.125 nan 8.290 nan 0.000 0.408 290 V N 0.573 120.420 119.914 -0.110 0.000 2.295 290 V HA -0.286 3.809 4.120 -0.042 0.000 0.246 290 V C 1.735 177.810 176.094 -0.031 0.000 1.049 290 V CA 2.044 64.310 62.300 -0.057 0.000 1.024 290 V CB -0.751 31.050 31.823 -0.036 0.000 0.648 290 V HN 0.382 nan 8.190 nan 0.000 0.447 291 D N -0.604 119.787 120.400 -0.015 0.000 2.123 291 D HA -0.217 4.397 4.640 -0.042 0.000 0.196 291 D C 2.203 178.496 176.300 -0.012 0.000 0.992 291 D CA 1.529 55.536 54.000 0.012 0.000 0.833 291 D CB -0.247 40.597 40.800 0.074 0.000 0.954 291 D HN 0.506 nan 8.370 nan 0.000 0.455 292 Q N -0.074 119.706 119.800 -0.033 0.000 2.084 292 Q HA -0.144 4.171 4.340 -0.042 0.000 0.202 292 Q C 2.011 177.995 176.000 -0.027 0.000 0.978 292 Q CA 1.556 57.339 55.803 -0.033 0.000 0.844 292 Q CB -0.100 28.612 28.738 -0.045 0.000 0.898 292 Q HN 0.241 nan 8.270 nan 0.000 0.426 293 A N 0.674 123.475 122.820 -0.031 0.000 2.019 293 A HA -0.176 4.118 4.320 -0.042 0.000 0.219 293 A C 1.390 178.961 177.584 -0.021 0.000 1.164 293 A CA 1.640 53.662 52.037 -0.025 0.000 0.644 293 A CB -0.528 18.454 19.000 -0.029 0.000 0.805 293 A HN 0.566 nan 8.150 nan 0.000 0.449 294 N N -1.049 117.639 118.700 -0.020 0.000 2.398 294 N HA 0.288 5.002 4.740 -0.042 0.000 0.188 294 N C 0.784 176.283 175.510 -0.019 0.000 1.122 294 N CA 0.337 53.376 53.050 -0.019 0.000 0.866 294 N CB 0.164 38.641 38.487 -0.017 0.000 0.970 294 N HN 0.563 nan 8.380 nan 0.000 0.462 295 G N 1.720 110.509 108.800 -0.019 0.000 2.246 295 G HA2 -0.276 3.659 3.960 -0.042 0.000 0.273 295 G HA3 -0.276 3.659 3.960 -0.042 0.000 0.273 295 G C -0.226 174.661 174.900 -0.021 0.000 1.055 295 G CA 0.148 45.236 45.100 -0.020 0.000 0.851 295 G HN 0.390 nan 8.290 nan 0.000 0.500 296 I N -0.883 119.677 120.570 -0.017 0.000 2.647 296 I HA 0.696 4.840 4.170 -0.042 0.000 0.295 296 I C -0.652 175.462 176.117 -0.006 0.000 1.078 296 I CA -1.156 60.134 61.300 -0.017 0.000 1.048 296 I CB 1.905 39.894 38.000 -0.017 0.000 1.239 296 I HN 0.145 nan 8.210 nan 0.000 0.421 297 E N 6.101 126.292 120.200 -0.015 0.000 2.191 297 E HA 0.633 4.957 4.350 -0.042 0.000 0.263 297 E C -0.887 175.693 176.600 -0.033 0.000 0.881 297 E CA -0.817 55.583 56.400 0.000 0.000 0.757 297 E CB 1.796 31.490 29.700 -0.010 0.000 1.147 297 E HN 0.742 nan 8.360 nan 0.000 0.414 298 A N 3.573 126.392 122.820 -0.003 0.000 2.498 298 A HA 0.013 4.307 4.320 -0.042 0.000 0.239 298 A C 1.314 178.737 177.584 -0.269 0.000 1.068 298 A CA 0.070 52.046 52.037 -0.102 0.000 0.766 298 A CB 0.878 19.792 19.000 -0.143 0.000 1.003 298 A HN 0.711 nan 8.150 nan 0.000 0.497 299 V N 1.674 121.421 119.914 -0.278 0.000 2.317 299 V HA -0.222 3.872 4.120 -0.042 0.000 0.251 299 V C 1.077 176.607 176.094 -0.940 0.000 1.065 299 V CA 2.230 64.228 62.300 -0.504 0.000 1.049 299 V CB -0.378 31.244 31.823 -0.334 0.000 0.651 299 V HN 0.868 nan 8.190 nan 0.000 0.450 300 W N -0.755 120.350 121.300 -0.326 0.000 2.570 300 W HA 0.460 5.097 4.660 -0.038 0.000 0.410 300 W C 1.015 177.418 176.519 -0.193 0.000 0.889 300 W CA 0.049 57.225 57.345 -0.282 0.000 2.386 300 W CB -0.105 29.410 29.460 0.091 0.000 1.228 300 W HN 0.576 nan 8.180 nan 0.000 0.692 301 H N -0.888 118.292 119.070 0.183 0.000 1.452 301 H HA -0.361 4.170 4.556 -0.042 0.000 0.090 301 H C 1.688 177.144 175.328 0.213 0.000 0.789 301 H CA 1.686 57.816 56.048 0.137 0.000 1.901 301 H CB -1.114 28.692 29.762 0.073 0.000 2.257 301 H HN 0.196 nan 8.280 nan 0.000 0.961 302 D N 0.990 121.563 120.400 0.288 0.000 2.182 302 D HA -0.182 4.433 4.640 -0.042 0.000 0.201 302 D C 1.738 178.129 176.300 0.151 0.000 0.986 302 D CA 1.791 55.891 54.000 0.166 0.000 0.847 302 D CB -0.520 40.308 40.800 0.047 0.000 0.942 302 D HN 0.693 nan 8.370 nan 0.000 0.467 303 E N 0.814 121.136 120.200 0.203 0.000 2.110 303 E HA -0.138 4.187 4.350 -0.042 0.000 0.193 303 E C 1.918 178.573 176.600 0.092 0.000 0.988 303 E CA 0.995 57.481 56.400 0.144 0.000 0.804 303 E CB 0.158 30.000 29.700 0.236 0.000 0.745 303 E HN 0.117 nan 8.360 nan 0.000 0.458 304 S N -0.325 115.457 115.700 0.137 0.000 2.368 304 S HA -0.161 4.284 4.470 -0.042 0.000 0.225 304 S C 1.610 176.141 174.600 -0.115 0.000 1.030 304 S CA 1.422 59.642 58.200 0.033 0.000 0.999 304 S CB -0.385 62.786 63.200 -0.048 0.000 0.844 304 S HN 0.460 nan 8.310 nan 0.000 0.459 305 H N 0.609 119.685 119.070 0.010 0.000 2.389 305 H HA 0.061 4.593 4.556 -0.041 0.000 0.299 305 H C 2.062 177.356 175.328 -0.056 0.000 1.081 305 H CA 1.155 57.188 56.048 -0.025 0.000 1.345 305 H CB -0.277 29.459 29.762 -0.044 0.000 1.393 305 H HN 0.167 nan 8.280 nan 0.000 0.520 306 L N 0.745 121.966 121.223 -0.005 0.000 2.012 306 L HA -0.193 4.121 4.340 -0.042 0.000 0.210 306 L C 1.757 178.593 176.870 -0.057 0.000 1.073 306 L CA 1.691 56.452 54.840 -0.133 0.000 0.748 306 L CB -0.561 41.358 42.059 -0.233 0.000 0.891 306 L HN 0.268 nan 8.230 nan 0.000 0.431 307 N N -0.161 118.517 118.700 -0.037 0.000 2.120 307 N HA -0.239 4.476 4.740 -0.042 0.000 0.188 307 N C 1.880 177.340 175.510 -0.082 0.000 1.024 307 N CA 1.469 54.518 53.050 -0.002 0.000 0.852 307 N CB -0.138 38.334 38.487 -0.024 0.000 1.003 307 N HN 0.274 nan 8.380 nan 0.000 0.424 308 K N 0.884 121.218 120.400 -0.111 0.000 2.032 308 K HA -0.167 4.127 4.320 -0.042 0.000 0.209 308 K C 2.030 178.617 176.600 -0.022 0.000 1.048 308 K CA 1.150 57.368 56.287 -0.115 0.000 0.927 308 K CB -0.817 31.637 32.500 -0.076 0.000 0.712 308 K HN 0.191 nan 8.250 nan 0.000 0.441 309 Y N 0.568 120.829 120.300 -0.066 0.000 2.128 309 Y HA -0.131 4.393 4.550 -0.044 0.000 0.284 309 Y C 1.608 177.510 175.900 0.003 0.000 1.154 309 Y CA 1.904 59.997 58.100 -0.011 0.000 1.149 309 Y CB -0.028 38.358 38.460 -0.122 0.000 0.976 309 Y HN 0.030 nan 8.280 nan 0.000 0.505 310 L N -0.702 120.525 121.223 0.008 0.000 2.313 310 L HA -0.121 4.194 4.340 -0.042 0.000 0.214 310 L C 2.179 178.987 176.870 -0.102 0.000 1.119 310 L CA 0.307 55.076 54.840 -0.118 0.000 0.809 310 L CB -0.432 41.403 42.059 -0.373 0.000 0.933 310 L HN 0.310 nan 8.230 nan 0.000 0.449 311 L N -0.093 121.082 121.223 -0.080 0.000 2.056 311 L HA -0.128 4.186 4.340 -0.042 0.000 0.207 311 L C 2.530 179.240 176.870 -0.267 0.000 1.078 311 L CA 1.774 56.529 54.840 -0.141 0.000 0.749 311 L CB -0.418 41.534 42.059 -0.179 0.000 0.901 311 L HN 0.097 nan 8.230 nan 0.000 0.433 312 R N -1.050 119.264 120.500 -0.311 0.000 2.254 312 R HA 0.162 4.476 4.340 -0.042 0.000 0.195 312 R C -0.134 175.702 176.300 -0.773 0.000 0.957 312 R CA 0.280 56.094 56.100 -0.476 0.000 1.024 312 R CB -0.538 29.491 30.300 -0.452 0.000 0.952 312 R HN 0.506 nan 8.270 nan 0.000 0.484 313 H N 0.430 119.192 119.070 -0.513 0.000 2.854 313 H HA 0.253 4.783 4.556 -0.043 0.000 0.275 313 H C -0.566 174.523 175.328 -0.397 0.000 1.198 313 H CA -0.685 55.066 56.048 -0.495 0.000 1.489 313 H CB 0.921 30.217 29.762 -0.776 0.000 1.519 313 H HN -0.365 nan 8.280 nan 0.000 0.503 314 K N 3.741 123.919 120.400 -0.370 0.000 2.412 314 K HA 0.130 4.425 4.320 -0.042 0.000 0.281 314 K C -2.374 174.143 176.600 -0.139 0.000 1.027 314 K CA -1.733 54.227 56.287 -0.544 0.000 0.989 314 K CB 0.337 32.040 32.500 -1.329 0.000 0.935 314 K HN 0.437 nan 8.250 nan 0.000 0.475 315 P HA 0.024 nan 4.420 nan 0.000 0.271 315 P C 0.545 178.098 177.300 0.420 0.000 1.218 315 P CA -0.088 63.146 63.100 0.223 0.000 0.780 315 P CB 0.434 32.248 31.700 0.190 0.000 0.901 316 T N -0.825 113.905 114.554 0.294 0.000 3.088 316 T HA 0.105 4.429 4.350 -0.042 0.000 0.259 316 T C 0.558 175.382 174.700 0.206 0.000 1.122 316 T CA 0.641 62.906 62.100 0.275 0.000 1.095 316 T CB -0.045 68.946 68.868 0.206 0.000 0.930 316 T HN 0.365 nan 8.240 nan 0.000 0.508 317 K N 0.318 120.831 120.400 0.189 0.000 2.508 317 K HA 0.670 4.965 4.320 -0.042 0.000 0.260 317 K C -1.838 174.817 176.600 0.091 0.000 0.949 317 K CA -0.908 55.421 56.287 0.071 0.000 0.834 317 K CB 3.201 35.657 32.500 -0.074 0.000 1.365 317 K HN -0.117 nan 8.250 nan 0.000 0.437 318 V N 3.184 123.089 119.914 -0.015 0.000 2.487 318 V HA 0.381 4.475 4.120 -0.042 0.000 0.298 318 V C -0.400 175.538 176.094 -0.259 0.000 1.028 318 V CA -0.958 61.320 62.300 -0.037 0.000 0.860 318 V CB 1.467 33.264 31.823 -0.042 0.000 0.991 318 V HN 0.557 nan 8.190 nan 0.000 0.427 319 L N 4.082 125.113 121.223 -0.319 0.000 2.326 319 L HA 0.444 4.758 4.340 -0.042 0.000 0.278 319 L C 1.004 177.606 176.870 -0.446 0.000 1.092 319 L CA -0.082 54.420 54.840 -0.562 0.000 0.810 319 L CB 1.521 43.076 42.059 -0.839 0.000 1.153 319 L HN 0.852 nan 8.230 nan 0.000 0.439 320 S N 2.652 117.998 115.700 -0.591 0.000 2.596 320 S HA 0.189 4.634 4.470 -0.042 0.000 0.260 320 S C -1.911 172.465 174.600 -0.373 0.000 1.336 320 S CA -0.986 56.689 58.200 -0.875 0.000 0.993 320 S CB 0.591 62.666 63.200 -1.874 0.000 0.923 320 S HN 0.466 nan 8.310 nan 0.000 0.567 321 P HA 0.048 nan 4.420 nan 0.000 0.239 321 P C 0.676 177.960 177.300 -0.027 0.000 1.184 321 P CA 0.592 63.676 63.100 -0.026 0.000 0.760 321 P CB -0.155 31.601 31.700 0.094 0.000 0.884 322 E N -1.161 118.912 120.200 -0.211 0.000 2.171 322 E HA -0.219 4.106 4.350 -0.042 0.000 0.197 322 E C 0.909 177.374 176.600 -0.225 0.000 0.997 322 E CA 1.241 57.470 56.400 -0.285 0.000 0.810 322 E CB -0.594 28.900 29.700 -0.343 0.000 0.738 322 E HN 0.453 nan 8.360 nan 0.000 0.467 323 Y N -0.718 119.576 120.300 -0.010 0.000 2.511 323 Y HA 0.170 4.693 4.550 -0.046 0.000 0.279 323 Y C 0.198 176.337 175.900 0.400 0.000 1.157 323 Y CA 0.082 58.281 58.100 0.164 0.000 1.300 323 Y CB 0.714 39.119 38.460 -0.091 0.000 1.052 323 Y HN -0.048 nan 8.280 nan 0.000 0.529 324 L N 0.050 121.485 121.223 0.352 0.000 2.680 324 L HA 0.250 4.565 4.340 -0.042 0.000 0.260 324 L C -1.544 175.455 176.870 0.216 0.000 0.975 324 L CA -0.905 54.094 54.840 0.266 0.000 0.920 324 L CB 0.905 43.118 42.059 0.257 0.000 1.234 324 L HN 0.134 nan 8.230 nan 0.000 0.429 325 W N 3.801 125.017 121.300 -0.140 0.000 3.033 325 W HA 0.463 5.088 4.660 -0.059 0.000 0.336 325 W C -1.343 175.071 176.519 -0.175 0.000 1.173 325 W CA -0.550 56.703 57.345 -0.153 0.000 1.185 325 W CB 2.473 31.814 29.460 -0.198 0.000 1.425 325 W HN 0.449 nan 8.180 nan 0.000 0.536 326 D N 3.256 123.166 120.400 -0.818 0.000 2.469 326 D HA 0.093 4.708 4.640 -0.042 0.000 0.251 326 D C 0.515 176.547 176.300 -0.447 0.000 1.173 326 D CA -0.086 53.624 54.000 -0.483 0.000 0.882 326 D CB 1.861 42.421 40.800 -0.400 0.000 1.129 326 D HN 0.528 nan 8.370 nan 0.000 0.549 327 Q N 2.713 122.471 119.800 -0.070 0.000 2.123 327 Q HA -0.148 4.167 4.340 -0.042 0.000 0.199 327 Q C 1.610 177.646 176.000 0.061 0.000 0.966 327 Q CA 1.019 56.904 55.803 0.136 0.000 0.845 327 Q CB 0.313 29.150 28.738 0.165 0.000 0.907 327 Q HN 0.632 nan 8.270 nan 0.000 0.439 328 Q N 0.027 119.824 119.800 -0.005 0.000 2.061 328 Q HA -0.209 4.106 4.340 -0.042 0.000 0.204 328 Q C 1.997 177.983 176.000 -0.023 0.000 0.984 328 Q CA 1.472 57.274 55.803 -0.002 0.000 0.846 328 Q CB -0.025 28.702 28.738 -0.017 0.000 0.902 328 Q HN 0.420 nan 8.270 nan 0.000 0.421 329 L N -0.439 120.732 121.223 -0.088 0.000 2.209 329 L HA 0.056 4.371 4.340 -0.042 0.000 0.207 329 L C 1.378 178.182 176.870 -0.110 0.000 1.094 329 L CA 1.332 56.105 54.840 -0.111 0.000 0.790 329 L CB 0.300 42.259 42.059 -0.167 0.000 0.932 329 L HN 0.259 nan 8.230 nan 0.000 0.447 330 L N -1.665 119.479 121.223 -0.133 0.000 3.086 330 L HA 0.477 4.791 4.340 -0.042 0.000 0.274 330 L C 1.150 178.190 176.870 0.284 0.000 1.184 330 L CA 0.117 54.926 54.840 -0.052 0.000 1.002 330 L CB 0.154 41.928 42.059 -0.474 0.000 1.383 330 L HN 0.317 nan 8.230 nan 0.000 0.582 331 G N 0.741 109.716 108.800 0.291 0.000 2.528 331 G HA2 -0.339 3.595 3.960 -0.042 0.000 0.262 331 G HA3 -0.339 3.595 3.960 -0.042 0.000 0.262 331 G C -0.984 174.261 174.900 0.574 0.000 1.200 331 G CA 0.211 45.536 45.100 0.375 0.000 0.951 331 G HN 0.187 nan 8.290 nan 0.000 0.566 332 W N 2.663 124.098 121.300 0.224 0.000 2.330 332 W HA 0.569 5.201 4.660 -0.047 0.000 0.286 332 W C -2.305 174.222 176.519 0.014 0.000 1.019 332 W CA -2.160 55.220 57.345 0.059 0.000 1.485 332 W CB -0.246 29.221 29.460 0.012 0.000 1.457 332 W HN 0.562 nan 8.180 nan 0.000 0.359 333 P HA 0.229 nan 4.420 nan 0.000 0.269 333 P C 0.884 178.297 177.300 0.188 0.000 1.215 333 P CA 0.334 63.576 63.100 0.237 0.000 0.780 333 P CB 0.881 32.733 31.700 0.252 0.000 0.898 334 A N 1.701 124.586 122.820 0.109 0.000 1.978 334 A HA -0.170 4.125 4.320 -0.042 0.000 0.220 334 A C 2.077 179.681 177.584 0.035 0.000 1.170 334 A CA 1.852 53.917 52.037 0.047 0.000 0.636 334 A CB -1.379 17.631 19.000 0.017 0.000 0.810 334 A HN 0.453 nan 8.150 nan 0.000 0.448 335 V N -0.163 119.772 119.914 0.035 0.000 2.867 335 V HA 0.001 4.096 4.120 -0.042 0.000 0.260 335 V C 0.661 176.765 176.094 0.016 0.000 1.099 335 V CA 0.958 63.241 62.300 -0.030 0.000 1.122 335 V CB -0.427 31.378 31.823 -0.029 0.000 0.708 335 V HN 0.446 nan 8.190 nan 0.000 0.490 336 L N 0.943 122.183 121.223 0.030 0.000 2.259 336 L HA 0.406 4.721 4.340 -0.042 0.000 0.288 336 L C 1.376 178.362 176.870 0.193 0.000 1.051 336 L CA -0.177 54.663 54.840 0.001 0.000 0.824 336 L CB 0.876 42.699 42.059 -0.393 0.000 1.206 336 L HN 0.129 nan 8.230 nan 0.000 0.429 337 R N 1.592 122.181 120.500 0.149 0.000 2.193 337 R HA 0.090 4.404 4.340 -0.042 0.000 0.213 337 R C -0.027 176.415 176.300 0.236 0.000 1.055 337 R CA 0.744 56.944 56.100 0.168 0.000 0.995 337 R CB 0.198 30.543 30.300 0.074 0.000 0.893 337 R HN 0.516 nan 8.270 nan 0.000 0.459 338 K N 0.695 121.164 120.400 0.115 0.000 2.469 338 K HA 0.412 4.706 4.320 -0.042 0.000 0.254 338 K C -1.165 175.260 176.600 -0.292 0.000 0.939 338 K CA -0.580 55.718 56.287 0.019 0.000 0.812 338 K CB 2.599 35.090 32.500 -0.014 0.000 1.301 338 K HN -0.123 nan 8.250 nan 0.000 0.433 339 L N 3.704 124.634 121.223 -0.488 0.000 2.294 339 L HA 0.438 4.753 4.340 -0.042 0.000 0.283 339 L C 0.942 177.619 176.870 -0.322 0.000 1.015 339 L CA -0.449 54.037 54.840 -0.590 0.000 0.831 339 L CB 1.124 42.642 42.059 -0.902 0.000 1.217 339 L HN 0.561 nan 8.230 nan 0.000 0.420 340 R N 2.675 123.029 120.500 -0.243 0.000 2.123 340 R HA 0.207 4.521 4.340 -0.042 0.000 0.209 340 R C -0.165 176.155 176.300 0.033 0.000 1.078 340 R CA 0.679 56.694 56.100 -0.141 0.000 1.028 340 R CB 0.573 30.708 30.300 -0.276 0.000 0.939 340 R HN 0.374 nan 8.270 nan 0.000 0.463 341 F N 1.859 121.702 119.950 -0.178 0.000 2.653 341 F HA 0.272 4.773 4.527 -0.043 0.000 0.327 341 F C -1.148 174.556 175.800 -0.160 0.000 1.195 341 F CA -0.716 57.118 58.000 -0.276 0.000 0.993 341 F CB 1.844 40.687 39.000 -0.262 0.000 1.259 341 F HN -0.121 nan 8.300 nan 0.000 0.478 342 T N 2.594 116.882 114.554 -0.443 0.000 2.900 342 T HA 0.797 5.121 4.350 -0.042 0.000 0.295 342 T C -0.298 174.166 174.700 -0.392 0.000 1.044 342 T CA -0.847 61.070 62.100 -0.305 0.000 0.995 342 T CB 1.698 70.482 68.868 -0.139 0.000 1.072 342 T HN 0.839 nan 8.240 nan 0.000 0.473 343 A N 1.982 124.614 122.820 -0.313 0.000 2.511 343 A HA 0.539 4.833 4.320 -0.042 0.000 0.242 343 A C 0.312 177.768 177.584 -0.212 0.000 1.069 343 A CA -0.460 51.399 52.037 -0.296 0.000 0.763 343 A CB -0.184 18.665 19.000 -0.253 0.000 1.001 343 A HN 0.889 nan 8.150 nan 0.000 0.498 344 V N 5.675 125.459 119.914 -0.217 0.000 2.432 344 V HA 0.247 4.342 4.120 -0.042 0.000 0.275 344 V C -1.944 174.097 176.094 -0.087 0.000 1.043 344 V CA -1.294 60.947 62.300 -0.099 0.000 0.925 344 V CB 1.049 32.872 31.823 -0.000 0.000 0.985 344 V HN 0.820 nan 8.190 nan 0.000 0.466 345 P HA 0.103 nan 4.420 nan 0.000 0.261 345 P C -0.760 176.530 177.300 -0.015 0.000 1.173 345 P CA 0.250 63.331 63.100 -0.033 0.000 0.760 345 P CB 0.121 31.817 31.700 -0.006 0.000 0.783 346 K N 0.986 121.334 120.400 -0.087 0.000 2.498 346 K HA 0.417 4.711 4.320 -0.042 0.000 0.254 346 K C -0.773 175.753 176.600 -0.123 0.000 0.933 346 K CA -1.047 55.176 56.287 -0.106 0.000 0.806 346 K CB 1.401 33.798 32.500 -0.171 0.000 1.301 346 K HN 0.007 nan 8.250 nan 0.000 0.432 347 N N 2.283 120.947 118.700 -0.060 0.000 2.508 347 N HA 0.047 4.762 4.740 -0.042 0.000 0.253 347 N C 0.041 175.550 175.510 -0.001 0.000 1.145 347 N CA 0.305 53.360 53.050 0.008 0.000 0.973 347 N CB -0.027 38.461 38.487 0.002 0.000 1.305 347 N HN 0.656 nan 8.380 nan 0.000 0.506 348 H N 1.617 120.655 119.070 -0.054 0.000 2.289 348 H HA -0.197 4.333 4.556 -0.043 0.000 0.294 348 H C 1.607 176.881 175.328 -0.089 0.000 1.095 348 H CA 2.373 58.363 56.048 -0.098 0.000 1.256 348 H CB 0.107 29.786 29.762 -0.138 0.000 1.359 348 H HN 0.558 nan 8.280 nan 0.000 0.487 349 Q N 0.223 120.077 119.800 0.090 0.000 2.050 349 Q HA -0.101 4.213 4.340 -0.042 0.000 0.202 349 Q C 2.446 178.478 176.000 0.053 0.000 0.980 349 Q CA 1.673 57.511 55.803 0.059 0.000 0.840 349 Q CB -0.391 28.383 28.738 0.060 0.000 0.898 349 Q HN 0.484 nan 8.270 nan 0.000 0.424 350 A N -0.534 122.309 122.820 0.037 0.000 1.858 350 A HA -0.146 4.149 4.320 -0.042 0.000 0.216 350 A C 2.269 179.868 177.584 0.025 0.000 1.190 350 A CA 1.672 53.724 52.037 0.025 0.000 0.617 350 A CB -1.135 17.867 19.000 0.004 0.000 0.827 350 A HN 0.333 nan 8.150 nan 0.000 0.443 351 V N -0.276 119.639 119.914 0.002 0.000 2.809 351 V HA -0.118 3.976 4.120 -0.042 0.000 0.256 351 V C 2.310 178.501 176.094 0.162 0.000 1.080 351 V CA 1.891 64.190 62.300 -0.002 0.000 1.102 351 V CB -0.667 31.067 31.823 -0.149 0.000 0.705 351 V HN 0.575 nan 8.190 nan 0.000 0.475 352 R N 0.038 120.631 120.500 0.154 0.000 2.300 352 R HA 0.181 4.496 4.340 -0.042 0.000 0.199 352 R C 0.084 176.516 176.300 0.220 0.000 0.920 352 R CA 0.076 56.309 56.100 0.221 0.000 1.046 352 R CB 0.154 30.465 30.300 0.017 0.000 0.984 352 R HN 0.485 nan 8.270 nan 0.000 0.493 353 N N 0.288 119.083 118.700 0.157 0.000 2.262 353 N HA 0.321 5.035 4.740 -0.042 0.000 0.295 353 N C -2.688 172.882 175.510 0.101 0.000 1.161 353 N CA -1.626 51.506 53.050 0.137 0.000 0.767 353 N CB 1.873 40.435 38.487 0.125 0.000 1.499 353 N HN -0.255 nan 8.380 nan 0.000 0.476 354 P HA 0.000 nan 4.420 nan 0.000 0.216 354 P CA 0.000 63.139 63.100 0.064 0.000 0.800 354 P CB 0.000 31.734 31.700 0.057 0.000 0.726