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 2riz_1_A DATA FIRST_RESID 62 DATA SEQUENCE FMVSLPRMVY PQPKVLTPCR KDVLVVTPWL APIVWEGTFN IDILNEQFRL DATA SEQUENCE QNTTIGLTVF AIKKYVAFLK LFLETAEKHF MVGHRVHYYV FTDQPAAVPR DATA SEQUENCE VTLGTGRQLS VLEVRAYKRW QDVSMRRMEM ISDFCERRFL SEVDYLVCVD DATA SEQUENCE VDMEFRDHVG VEILTPLFGT 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 0.000 175.798 175.800 -0.004 0.000 0.967 62 F CA 0.000 58.000 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 6.810 125.911 119.600 -0.831 0.000 2.197 63 M HA 0.472 4.931 4.480 -0.034 0.000 0.301 63 M C -0.894 174.913 176.300 -0.822 0.000 0.987 63 M CA -0.882 54.064 55.300 -0.591 0.000 0.921 63 M CB 1.519 33.912 32.600 -0.344 0.000 1.569 63 M HN 0.526 nan 8.290 nan 0.000 0.431 64 V N 2.135 121.759 119.914 -0.483 0.000 3.237 64 V HA 0.375 4.475 4.120 -0.034 0.000 0.305 64 V C 0.711 176.690 176.094 -0.192 0.000 1.096 64 V CA -0.622 61.508 62.300 -0.283 0.000 1.130 64 V CB 0.072 31.849 31.823 -0.077 0.000 1.048 64 V HN 0.863 nan 8.190 nan 0.000 0.484 65 S N 2.159 117.798 115.700 -0.102 0.000 2.560 65 S HA 0.374 4.824 4.470 -0.034 0.000 0.284 65 S C 0.042 174.619 174.600 -0.040 0.000 1.327 65 S CA -0.437 57.727 58.200 -0.059 0.000 1.055 65 S CB 0.104 63.293 63.200 -0.018 0.000 0.868 65 S HN 0.574 nan 8.310 nan 0.000 0.506 66 L N 4.327 125.533 121.223 -0.028 0.000 2.461 66 L HA 0.223 4.542 4.340 -0.034 0.000 0.272 66 L C -1.395 175.483 176.870 0.013 0.000 1.197 66 L CA -1.424 53.415 54.840 -0.003 0.000 0.836 66 L CB -0.247 41.821 42.059 0.015 0.000 1.105 66 L HN 0.465 nan 8.230 nan 0.000 0.477 67 P HA 0.079 nan 4.420 nan 0.000 0.274 67 P C -0.816 176.505 177.300 0.035 0.000 1.256 67 P CA -0.762 62.352 63.100 0.025 0.000 0.795 67 P CB 0.477 32.192 31.700 0.026 0.000 1.038 68 R N 1.273 121.788 120.500 0.024 0.000 2.537 68 R HA 0.179 4.499 4.340 -0.034 0.000 0.281 68 R C -0.520 175.801 176.300 0.035 0.000 0.988 68 R CA 0.584 56.695 56.100 0.018 0.000 1.077 68 R CB -0.188 30.113 30.300 0.001 0.000 0.932 68 R HN 0.444 nan 8.270 nan 0.000 0.409 69 M N 4.101 123.725 119.600 0.040 0.000 2.446 69 M HA 0.307 4.767 4.480 -0.034 0.000 0.294 69 M C -1.309 174.953 176.300 -0.064 0.000 1.158 69 M CA -1.106 54.245 55.300 0.085 0.000 0.899 69 M CB 2.684 35.451 32.600 0.278 0.000 1.687 69 M HN 0.276 nan 8.290 nan 0.000 0.455 70 V N 3.665 123.558 119.914 -0.034 0.000 2.357 70 V HA 0.624 4.724 4.120 -0.034 0.000 0.284 70 V C -1.281 174.789 176.094 -0.041 0.000 1.018 70 V CA -0.409 61.804 62.300 -0.144 0.000 0.841 70 V CB 0.771 32.554 31.823 -0.067 0.000 0.991 70 V HN 0.810 nan 8.190 nan 0.000 0.437 71 Y N 3.576 123.876 120.300 0.001 0.000 2.656 71 Y HA 0.820 5.350 4.550 -0.033 0.000 0.334 71 Y C -2.952 172.946 175.900 -0.003 0.000 1.179 71 Y CA -3.304 54.796 58.100 -0.001 0.000 1.050 71 Y CB 0.090 38.551 38.460 0.002 0.000 1.308 71 Y HN 0.429 nan 8.280 nan 0.000 0.456 72 P HA 0.095 nan 4.420 nan 0.000 0.268 72 P C -0.889 176.516 177.300 0.176 0.000 1.205 72 P CA -0.335 62.837 63.100 0.121 0.000 0.771 72 P CB 0.660 32.413 31.700 0.089 0.000 0.858 73 Q N 4.162 124.009 119.800 0.077 0.000 2.300 73 Q HA 0.092 4.412 4.340 -0.034 0.000 0.280 73 Q C -1.899 174.156 176.000 0.091 0.000 1.033 73 Q CA -1.492 54.361 55.803 0.082 0.000 0.903 73 Q CB 0.169 28.923 28.738 0.027 0.000 1.195 73 Q HN 0.306 nan 8.270 nan 0.000 0.386 74 P HA 0.110 nan 4.420 nan 0.000 0.271 74 P C -1.255 176.071 177.300 0.044 0.000 1.220 74 P CA 0.022 63.162 63.100 0.067 0.000 0.768 74 P CB 0.619 32.360 31.700 0.068 0.000 0.848 75 K N 2.779 123.196 120.400 0.028 0.000 2.293 75 K HA 0.181 4.481 4.320 -0.034 0.000 0.267 75 K C 1.218 177.826 176.600 0.015 0.000 1.010 75 K CA -0.820 55.478 56.287 0.018 0.000 0.875 75 K CB 1.467 33.974 32.500 0.011 0.000 1.106 75 K HN 0.079 nan 8.250 nan 0.000 0.450 76 V N 2.790 122.714 119.914 0.015 0.000 2.392 76 V HA -0.203 3.897 4.120 -0.034 0.000 0.249 76 V C 1.611 177.711 176.094 0.008 0.000 1.059 76 V CA 1.622 63.930 62.300 0.014 0.000 1.051 76 V CB -0.336 31.495 31.823 0.014 0.000 0.658 76 V HN 0.570 nan 8.190 nan 0.000 0.455 77 L N 0.026 121.253 121.223 0.006 0.000 2.685 77 L HA 0.214 4.534 4.340 -0.034 0.000 0.233 77 L C 0.715 177.585 176.870 -0.001 0.000 1.173 77 L CA 0.284 55.126 54.840 0.002 0.000 0.961 77 L CB 0.112 42.173 42.059 0.002 0.000 1.217 77 L HN 0.372 nan 8.230 nan 0.000 0.478 78 T N -0.701 113.852 114.554 -0.001 0.000 2.985 78 T HA 0.441 4.771 4.350 -0.034 0.000 0.315 78 T C -2.654 172.041 174.700 -0.008 0.000 1.001 78 T CA -1.711 60.385 62.100 -0.007 0.000 1.016 78 T CB 1.609 70.472 68.868 -0.008 0.000 0.993 78 T HN -0.179 nan 8.240 nan 0.000 0.454 79 P HA 0.210 nan 4.420 nan 0.000 0.269 79 P C 0.899 178.184 177.300 -0.025 0.000 1.215 79 P CA -0.472 62.618 63.100 -0.017 0.000 0.780 79 P CB 0.539 32.224 31.700 -0.024 0.000 0.898 80 C N 1.469 120.755 119.300 -0.024 0.000 2.446 80 C HA 0.004 4.444 4.460 -0.034 0.000 0.277 80 C C 1.158 176.114 174.990 -0.057 0.000 1.275 80 C CA 0.623 59.621 59.018 -0.034 0.000 1.727 80 C CB -0.836 26.890 27.740 -0.023 0.000 2.010 80 C HN 0.477 nan 8.230 nan 0.000 0.486 81 R N 0.254 120.711 120.500 -0.071 0.000 2.538 81 R HA 0.247 4.567 4.340 -0.034 0.000 0.292 81 R C -0.250 175.979 176.300 -0.118 0.000 1.008 81 R CA -0.159 55.868 56.100 -0.122 0.000 0.896 81 R CB 1.104 31.287 30.300 -0.195 0.000 1.187 81 R HN 0.399 nan 8.270 nan 0.000 0.440 82 K N 0.370 120.702 120.400 -0.114 0.000 2.355 82 K HA 0.019 4.318 4.320 -0.034 0.000 0.198 82 K C 0.499 177.034 176.600 -0.107 0.000 1.039 82 K CA 0.293 56.526 56.287 -0.090 0.000 1.075 82 K CB 0.639 33.102 32.500 -0.063 0.000 0.870 82 K HN 0.463 nan 8.250 nan 0.000 0.540 83 D N 0.761 121.066 120.400 -0.159 0.000 2.350 83 D HA -0.036 4.584 4.640 -0.034 0.000 0.213 83 D C 0.610 176.775 176.300 -0.225 0.000 1.031 83 D CA 0.135 54.036 54.000 -0.165 0.000 0.861 83 D CB 0.136 40.836 40.800 -0.166 0.000 0.926 83 D HN 0.024 nan 8.370 nan 0.000 0.520 84 V N -2.622 117.102 119.914 -0.316 0.000 3.114 84 V HA 0.483 4.583 4.120 -0.034 0.000 0.308 84 V C -0.709 175.267 176.094 -0.196 0.000 1.168 84 V CA -1.551 60.514 62.300 -0.391 0.000 1.015 84 V CB 2.035 33.170 31.823 -1.145 0.000 1.050 84 V HN -0.038 nan 8.190 nan 0.000 0.433 85 L N 3.537 124.760 121.223 0.001 0.000 2.418 85 L HA 0.465 4.784 4.340 -0.034 0.000 0.274 85 L C 0.945 177.937 176.870 0.202 0.000 1.135 85 L CA 0.942 55.848 54.840 0.111 0.000 0.870 85 L CB 1.426 43.606 42.059 0.202 0.000 1.154 85 L HN 0.927 nan 8.230 nan 0.000 0.462 86 V N 3.598 123.592 119.914 0.132 0.000 3.528 86 V HA 0.407 4.507 4.120 -0.034 0.000 0.294 86 V C 0.128 176.297 176.094 0.124 0.000 1.404 86 V CA 0.190 62.611 62.300 0.202 0.000 1.065 86 V CB 0.402 32.308 31.823 0.139 0.000 0.904 86 V HN 0.476 nan 8.190 nan 0.000 0.435 87 V N 1.332 121.285 119.914 0.065 0.000 2.851 87 V HA 0.678 4.778 4.120 -0.034 0.000 0.307 87 V C 0.182 176.229 176.094 -0.078 0.000 1.129 87 V CA 0.494 62.785 62.300 -0.014 0.000 0.932 87 V CB 2.424 34.238 31.823 -0.014 0.000 1.024 87 V HN 0.674 nan 8.190 nan 0.000 0.426 88 T N 3.660 118.061 114.554 -0.254 0.000 2.816 88 T HA 0.455 4.784 4.350 -0.034 0.000 0.282 88 T C -1.929 172.510 174.700 -0.435 0.000 0.993 88 T CA -1.267 60.545 62.100 -0.480 0.000 0.994 88 T CB 1.215 69.300 68.868 -1.304 0.000 1.025 88 T HN 0.530 nan 8.240 nan 0.000 0.529 89 P HA 0.056 nan 4.420 nan 0.000 0.228 89 P C 0.349 177.699 177.300 0.083 0.000 1.151 89 P CA 0.656 63.727 63.100 -0.049 0.000 0.770 89 P CB -0.201 31.557 31.700 0.096 0.000 0.786 90 W N -1.910 119.452 121.300 0.102 0.000 3.223 90 W HA 0.509 5.147 4.660 -0.038 0.000 0.389 90 W C -0.245 176.326 176.519 0.086 0.000 1.118 90 W CA -0.520 56.875 57.345 0.083 0.000 1.902 90 W CB -0.866 28.642 29.460 0.080 0.000 1.094 90 W HN -0.326 nan 8.180 nan 0.000 0.666 91 L N 0.432 121.591 121.223 -0.106 0.000 3.898 91 L HA -0.234 4.086 4.340 -0.034 0.000 0.407 91 L C 0.535 177.385 176.870 -0.035 0.000 1.207 91 L CA 0.506 55.322 54.840 -0.041 0.000 0.931 91 L CB -2.191 39.898 42.059 0.051 0.000 2.014 91 L HN 0.375 nan 8.230 nan 0.000 0.858 92 A N -0.242 122.465 122.820 -0.188 0.000 2.290 92 A HA 0.753 5.053 4.320 -0.034 0.000 0.310 92 A C -2.122 175.421 177.584 -0.069 0.000 1.202 92 A CA -1.367 50.646 52.037 -0.040 0.000 0.837 92 A CB 0.506 19.553 19.000 0.080 0.000 1.139 92 A HN 0.008 nan 8.150 nan 0.000 0.509 93 P HA 0.187 nan 4.420 nan 0.000 0.268 93 P C -0.748 176.535 177.300 -0.030 0.000 1.205 93 P CA 0.412 63.510 63.100 -0.004 0.000 0.771 93 P CB 0.377 32.080 31.700 0.006 0.000 0.858 94 I N 2.507 123.080 120.570 0.005 0.000 2.339 94 I HA 0.192 4.342 4.170 -0.034 0.000 0.290 94 I C -0.158 175.940 176.117 -0.033 0.000 0.994 94 I CA -1.030 60.236 61.300 -0.056 0.000 1.191 94 I CB 1.499 39.516 38.000 0.028 0.000 1.343 94 I HN -0.039 nan 8.210 nan 0.000 0.458 95 V N 6.265 126.045 119.914 -0.224 0.000 2.353 95 V HA 0.197 4.297 4.120 -0.034 0.000 0.264 95 V C -0.672 175.388 176.094 -0.055 0.000 1.049 95 V CA -0.247 61.994 62.300 -0.098 0.000 0.896 95 V CB -0.285 31.358 31.823 -0.302 0.000 1.025 95 V HN 0.583 nan 8.190 nan 0.000 0.475 96 W N 1.866 123.289 121.300 0.205 0.000 2.781 96 W HA 0.587 5.219 4.660 -0.048 0.000 0.345 96 W C 0.167 176.785 176.519 0.165 0.000 1.085 96 W CA -0.990 56.453 57.345 0.165 0.000 1.198 96 W CB 1.106 30.597 29.460 0.052 0.000 1.423 96 W HN 0.414 nan 8.180 nan 0.000 0.532 97 E N 0.608 120.999 120.200 0.319 0.000 2.452 97 E HA 0.348 4.678 4.350 -0.034 0.000 0.261 97 E C 1.065 177.635 176.600 -0.050 0.000 0.987 97 E CA 2.039 58.453 56.400 0.022 0.000 0.926 97 E CB 0.393 30.099 29.700 0.010 0.000 0.934 97 E HN 0.683 nan 8.360 nan 0.000 0.452 98 G N 2.740 111.386 108.800 -0.256 0.000 2.194 98 G HA2 -0.318 3.622 3.960 -0.034 0.000 0.236 98 G HA3 -0.318 3.622 3.960 -0.034 0.000 0.236 98 G C 0.933 175.753 174.900 -0.135 0.000 0.987 98 G CA 0.802 45.791 45.100 -0.184 0.000 0.635 98 G HN 0.819 nan 8.290 nan 0.000 0.520 99 T N -1.415 113.093 114.554 -0.076 0.000 3.044 99 T HA 0.560 4.890 4.350 -0.034 0.000 0.250 99 T C 0.649 175.421 174.700 0.120 0.000 1.081 99 T CA 0.900 63.047 62.100 0.077 0.000 1.040 99 T CB -0.118 68.890 68.868 0.234 0.000 0.962 99 T HN 1.345 nan 8.240 nan 0.000 0.506 100 F N 0.070 120.023 119.950 0.005 0.000 2.576 100 F HA 0.669 5.175 4.527 -0.036 0.000 0.313 100 F C -0.821 174.946 175.800 -0.056 0.000 1.078 100 F CA -1.998 55.986 58.000 -0.025 0.000 0.921 100 F CB 1.130 40.118 39.000 -0.019 0.000 1.232 100 F HN -0.098 nan 8.300 nan 0.000 0.459 101 N N 2.850 121.598 118.700 0.080 0.000 2.462 101 N HA 0.277 4.997 4.740 -0.034 0.000 0.242 101 N C 0.513 176.085 175.510 0.103 0.000 1.010 101 N CA -0.543 52.494 53.050 -0.022 0.000 0.939 101 N CB 0.986 39.367 38.487 -0.178 0.000 1.127 101 N HN 0.840 nan 8.380 nan 0.000 0.509 102 I N 3.401 124.061 120.570 0.150 0.000 2.676 102 I HA -0.129 4.021 4.170 -0.034 0.000 0.259 102 I C 1.126 177.298 176.117 0.092 0.000 1.194 102 I CA 1.194 62.605 61.300 0.185 0.000 1.473 102 I CB -0.107 37.968 38.000 0.124 0.000 1.096 102 I HN 0.668 nan 8.210 nan 0.000 0.443 103 D N 0.434 120.858 120.400 0.039 0.000 2.117 103 D HA -0.137 4.483 4.640 -0.034 0.000 0.198 103 D C 2.308 178.625 176.300 0.029 0.000 0.982 103 D CA 1.605 55.626 54.000 0.035 0.000 0.828 103 D CB -0.141 40.674 40.800 0.025 0.000 0.967 103 D HN 0.380 nan 8.370 nan 0.000 0.464 104 I N 0.760 121.312 120.570 -0.029 0.000 2.179 104 I HA -0.225 3.924 4.170 -0.034 0.000 0.242 104 I C 2.474 178.612 176.117 0.036 0.000 1.088 104 I CA 0.717 61.995 61.300 -0.036 0.000 1.357 104 I CB -0.186 37.728 38.000 -0.143 0.000 1.051 104 I HN -0.053 nan 8.210 nan 0.000 0.409 105 L N 0.322 121.591 121.223 0.077 0.000 2.056 105 L HA -0.196 4.124 4.340 -0.034 0.000 0.207 105 L C 2.338 179.356 176.870 0.247 0.000 1.078 105 L CA 1.139 56.077 54.840 0.163 0.000 0.749 105 L CB -0.772 41.359 42.059 0.120 0.000 0.901 105 L HN 0.306 nan 8.230 nan 0.000 0.433 106 N N -0.154 118.660 118.700 0.191 0.000 2.120 106 N HA -0.180 4.539 4.740 -0.034 0.000 0.188 106 N C 1.790 177.437 175.510 0.228 0.000 1.024 106 N CA 1.085 54.292 53.050 0.262 0.000 0.852 106 N CB -0.136 38.472 38.487 0.201 0.000 1.003 106 N HN 0.305 nan 8.380 nan 0.000 0.424 107 E N 1.239 121.515 120.200 0.127 0.000 2.058 107 E HA -0.179 4.151 4.350 -0.034 0.000 0.194 107 E C 1.937 178.573 176.600 0.059 0.000 0.997 107 E CA 0.984 57.430 56.400 0.077 0.000 0.801 107 E CB -0.227 29.501 29.700 0.046 0.000 0.746 107 E HN 0.532 nan 8.360 nan 0.000 0.450 108 Q N -0.719 119.100 119.800 0.032 0.000 2.084 108 Q HA -0.132 4.188 4.340 -0.034 0.000 0.202 108 Q C 2.098 177.999 176.000 -0.164 0.000 0.978 108 Q CA 1.346 57.085 55.803 -0.108 0.000 0.844 108 Q CB -0.175 28.440 28.738 -0.205 0.000 0.898 108 Q HN 0.243 nan 8.270 nan 0.000 0.426 109 F N -0.190 119.779 119.950 0.032 0.000 2.335 109 F HA -0.025 4.482 4.527 -0.033 0.000 0.296 109 F C 2.383 178.262 175.800 0.131 0.000 1.091 109 F CA 0.462 58.488 58.000 0.042 0.000 1.399 109 F CB 0.153 39.097 39.000 -0.093 0.000 1.067 109 F HN -0.099 nan 8.300 nan 0.000 0.520 110 R N 0.517 121.215 120.500 0.330 0.000 2.092 110 R HA -0.042 4.278 4.340 -0.034 0.000 0.231 110 R C 2.171 178.530 176.300 0.099 0.000 1.119 110 R CA 0.925 57.139 56.100 0.190 0.000 0.970 110 R CB -1.101 29.236 30.300 0.061 0.000 0.864 110 R HN 0.336 nan 8.270 nan 0.000 0.440 111 L N 1.044 122.303 121.223 0.059 0.000 2.265 111 L HA -0.163 4.157 4.340 -0.034 0.000 0.215 111 L C 1.813 178.693 176.870 0.016 0.000 1.117 111 L CA 1.064 55.914 54.840 0.016 0.000 0.782 111 L CB -0.220 41.825 42.059 -0.024 0.000 0.914 111 L HN 0.062 nan 8.230 nan 0.000 0.441 112 Q N -0.451 119.368 119.800 0.031 0.000 2.360 112 Q HA -0.012 4.308 4.340 -0.034 0.000 0.202 112 Q C 0.191 176.248 176.000 0.094 0.000 0.915 112 Q CA -0.004 55.827 55.803 0.046 0.000 0.943 112 Q CB -0.292 28.462 28.738 0.028 0.000 1.064 112 Q HN 0.503 nan 8.270 nan 0.000 0.511 113 N N 1.445 120.210 118.700 0.108 0.000 2.705 113 N HA -0.142 4.578 4.740 -0.034 0.000 0.255 113 N C -1.024 174.576 175.510 0.151 0.000 1.008 113 N CA 0.117 53.235 53.050 0.113 0.000 0.742 113 N CB -0.356 38.176 38.487 0.076 0.000 0.906 113 N HN 0.094 nan 8.380 nan 0.000 0.541 114 T N 1.459 116.147 114.554 0.222 0.000 2.888 114 T HA 0.107 4.437 4.350 -0.034 0.000 0.301 114 T C 0.330 175.147 174.700 0.195 0.000 1.001 114 T CA 0.367 62.622 62.100 0.257 0.000 1.147 114 T CB 1.084 70.165 68.868 0.354 0.000 0.931 114 T HN 0.143 nan 8.240 nan 0.000 0.541 115 T N 4.169 118.832 114.554 0.182 0.000 2.779 115 T HA 0.550 4.880 4.350 -0.034 0.000 0.280 115 T C -0.137 174.663 174.700 0.167 0.000 0.987 115 T CA -0.537 61.649 62.100 0.144 0.000 0.966 115 T CB 0.557 69.505 68.868 0.135 0.000 0.933 115 T HN 0.305 nan 8.240 nan 0.000 0.442 116 I N 2.563 123.198 120.570 0.109 0.000 2.354 116 I HA 0.523 4.673 4.170 -0.034 0.000 0.292 116 I C 0.878 177.085 176.117 0.151 0.000 0.989 116 I CA -0.306 61.070 61.300 0.126 0.000 1.188 116 I CB 1.547 39.547 38.000 -0.002 0.000 1.342 116 I HN 0.711 nan 8.210 nan 0.000 0.457 117 G N 5.869 114.774 108.800 0.175 0.000 2.356 117 G HA2 0.582 4.522 3.960 -0.034 0.000 0.298 117 G HA3 0.582 4.522 3.960 -0.034 0.000 0.298 117 G C -1.281 173.719 174.900 0.167 0.000 1.145 117 G CA -0.352 44.875 45.100 0.212 0.000 0.850 117 G HN 0.439 nan 8.290 nan 0.000 0.487 118 L N 2.726 124.059 121.223 0.182 0.000 2.319 118 L HA 0.608 4.928 4.340 -0.034 0.000 0.281 118 L C 0.567 177.585 176.870 0.247 0.000 1.005 118 L CA -0.553 54.364 54.840 0.130 0.000 0.828 118 L CB 1.713 43.763 42.059 -0.015 0.000 1.227 118 L HN 0.612 nan 8.230 nan 0.000 0.415 119 T N 2.118 116.778 114.554 0.175 0.000 2.829 119 T HA 0.740 5.070 4.350 -0.034 0.000 0.282 119 T C -0.600 174.231 174.700 0.218 0.000 0.990 119 T CA -0.739 61.531 62.100 0.285 0.000 1.028 119 T CB 1.615 70.650 68.868 0.279 0.000 0.951 119 T HN 0.550 nan 8.240 nan 0.000 0.460 120 V N 3.649 123.693 119.914 0.217 0.000 2.777 120 V HA 0.627 4.727 4.120 -0.034 0.000 0.306 120 V C -1.922 174.214 176.094 0.071 0.000 1.112 120 V CA -1.114 61.237 62.300 0.086 0.000 0.917 120 V CB 1.672 33.367 31.823 -0.213 0.000 1.018 120 V HN 0.915 nan 8.190 nan 0.000 0.426 121 F N 5.002 124.968 119.950 0.027 0.000 2.415 121 F HA 0.822 5.329 4.527 -0.033 0.000 0.348 121 F C 0.599 176.397 175.800 -0.003 0.000 1.119 121 F CA -0.176 57.861 58.000 0.062 0.000 1.069 121 F CB 2.050 41.051 39.000 0.002 0.000 1.124 121 F HN 0.657 nan 8.300 nan 0.000 0.472 122 A N 5.799 128.718 122.820 0.165 0.000 2.605 122 A HA 0.714 5.014 4.320 -0.034 0.000 0.293 122 A C -1.121 176.577 177.584 0.190 0.000 1.216 122 A CA -0.473 51.662 52.037 0.163 0.000 0.742 122 A CB 0.079 19.146 19.000 0.112 0.000 1.170 122 A HN 0.512 nan 8.150 nan 0.000 0.443 123 I N 1.793 122.499 120.570 0.227 0.000 2.530 123 I HA 0.425 4.575 4.170 -0.034 0.000 0.297 123 I C 0.794 177.066 176.117 0.257 0.000 1.011 123 I CA -0.452 60.974 61.300 0.210 0.000 1.107 123 I CB 1.313 39.424 38.000 0.185 0.000 1.285 123 I HN 0.915 nan 8.210 nan 0.000 0.436 124 K N 3.286 123.796 120.400 0.184 0.000 1.779 124 K HA -0.327 3.973 4.320 -0.034 0.000 0.128 124 K C 1.095 177.786 176.600 0.152 0.000 1.288 124 K CA 2.126 58.508 56.287 0.158 0.000 0.398 124 K CB -0.871 31.731 32.500 0.171 0.000 0.609 124 K HN 0.583 nan 8.250 nan 0.000 0.874 125 K N 0.477 120.952 120.400 0.126 0.000 2.362 125 K HA -0.064 4.236 4.320 -0.034 0.000 0.200 125 K C 1.793 178.394 176.600 0.002 0.000 1.046 125 K CA 1.709 57.999 56.287 0.006 0.000 0.952 125 K CB -0.281 32.167 32.500 -0.086 0.000 0.753 125 K HN 0.347 nan 8.250 nan 0.000 0.466 126 Y N 0.846 121.254 120.300 0.180 0.000 2.571 126 Y HA -0.118 4.412 4.550 -0.034 0.000 0.294 126 Y C 2.011 178.064 175.900 0.256 0.000 1.141 126 Y CA 0.481 58.782 58.100 0.334 0.000 1.308 126 Y CB -0.311 38.293 38.460 0.240 0.000 1.002 126 Y HN -0.027 nan 8.280 nan 0.000 0.551 127 V N -2.521 117.530 119.914 0.228 0.000 2.720 127 V HA -0.235 3.865 4.120 -0.034 0.000 0.256 127 V C 2.224 178.355 176.094 0.061 0.000 1.082 127 V CA 1.523 63.901 62.300 0.131 0.000 1.101 127 V CB -1.317 30.552 31.823 0.076 0.000 0.693 127 V HN 0.293 nan 8.190 nan 0.000 0.479 128 A N -0.204 122.589 122.820 -0.045 0.000 2.125 128 A HA 0.027 4.327 4.320 -0.034 0.000 0.219 128 A C 1.840 179.289 177.584 -0.226 0.000 1.156 128 A CA 1.676 53.594 52.037 -0.198 0.000 0.671 128 A CB -0.889 17.893 19.000 -0.364 0.000 0.794 128 A HN 0.623 nan 8.150 nan 0.000 0.459 129 F N -0.792 119.181 119.950 0.038 0.000 2.743 129 F HA 0.159 4.667 4.527 -0.032 0.000 0.297 129 F C 1.775 177.637 175.800 0.105 0.000 1.131 129 F CA 0.193 58.235 58.000 0.070 0.000 1.426 129 F CB -0.111 38.944 39.000 0.092 0.000 1.116 129 F HN 0.103 nan 8.300 nan 0.000 0.583 130 L N 0.150 121.504 121.223 0.217 0.000 2.093 130 L HA -0.222 4.098 4.340 -0.034 0.000 0.208 130 L C 2.564 179.548 176.870 0.189 0.000 1.085 130 L CA 1.396 56.344 54.840 0.181 0.000 0.755 130 L CB -0.439 41.673 42.059 0.089 0.000 0.904 130 L HN 0.089 nan 8.230 nan 0.000 0.435 131 K N 0.296 120.767 120.400 0.119 0.000 2.002 131 K HA -0.239 4.061 4.320 -0.034 0.000 0.209 131 K C 2.138 178.808 176.600 0.116 0.000 1.048 131 K CA 1.528 57.864 56.287 0.082 0.000 0.930 131 K CB -0.142 32.382 32.500 0.040 0.000 0.714 131 K HN 0.069 nan 8.250 nan 0.000 0.438 132 L N 0.723 122.037 121.223 0.153 0.000 2.093 132 L HA -0.065 4.255 4.340 -0.034 0.000 0.208 132 L C 2.006 179.015 176.870 0.232 0.000 1.085 132 L CA 1.424 56.366 54.840 0.170 0.000 0.755 132 L CB -0.608 41.555 42.059 0.173 0.000 0.904 132 L HN 0.263 nan 8.230 nan 0.000 0.435 133 F N -0.298 119.746 119.950 0.156 0.000 2.069 133 F HA -0.258 4.248 4.527 -0.035 0.000 0.298 133 F C 2.012 177.910 175.800 0.163 0.000 1.113 133 F CA 2.080 60.201 58.000 0.202 0.000 1.214 133 F CB -0.260 38.844 39.000 0.174 0.000 0.978 133 F HN 0.039 nan 8.300 nan 0.000 0.474 134 L N -0.076 121.245 121.223 0.163 0.000 2.109 134 L HA -0.149 4.171 4.340 -0.034 0.000 0.207 134 L C 2.376 179.178 176.870 -0.114 0.000 1.086 134 L CA 1.460 56.233 54.840 -0.113 0.000 0.760 134 L CB -0.786 41.184 42.059 -0.149 0.000 0.910 134 L HN 0.166 nan 8.230 nan 0.000 0.437 135 E N -0.189 120.001 120.200 -0.016 0.000 2.077 135 E HA -0.209 4.121 4.350 -0.034 0.000 0.193 135 E C 2.176 178.779 176.600 0.005 0.000 0.989 135 E CA 1.931 58.328 56.400 -0.004 0.000 0.800 135 E CB -0.122 29.595 29.700 0.028 0.000 0.746 135 E HN 0.588 nan 8.360 nan 0.000 0.452 136 T N -1.080 113.513 114.554 0.066 0.000 2.904 136 T HA 0.069 4.399 4.350 -0.034 0.000 0.267 136 T C 2.078 176.816 174.700 0.063 0.000 1.059 136 T CA 0.767 62.967 62.100 0.167 0.000 1.137 136 T CB -0.079 68.982 68.868 0.322 0.000 0.879 136 T HN 0.136 nan 8.240 nan 0.000 0.467 137 A N 1.931 124.654 122.820 -0.162 0.000 1.933 137 A HA -0.094 4.206 4.320 -0.034 0.000 0.218 137 A C 2.433 179.878 177.584 -0.230 0.000 1.175 137 A CA 1.384 53.072 52.037 -0.582 0.000 0.628 137 A CB -0.555 18.094 19.000 -0.585 0.000 0.814 137 A HN 0.435 nan 8.150 nan 0.000 0.444 138 E N 0.158 120.301 120.200 -0.095 0.000 2.153 138 E HA -0.144 4.186 4.350 -0.034 0.000 0.194 138 E C 1.829 178.359 176.600 -0.118 0.000 0.988 138 E CA 1.140 57.515 56.400 -0.041 0.000 0.811 138 E CB -0.199 29.488 29.700 -0.022 0.000 0.746 138 E HN 0.672 nan 8.360 nan 0.000 0.466 139 K N -0.613 119.669 120.400 -0.198 0.000 2.243 139 K HA -0.028 4.272 4.320 -0.034 0.000 0.201 139 K C 1.493 177.775 176.600 -0.529 0.000 1.051 139 K CA 0.759 56.809 56.287 -0.395 0.000 0.970 139 K CB 0.227 32.399 32.500 -0.547 0.000 0.755 139 K HN 0.197 nan 8.250 nan 0.000 0.465 140 H N -2.393 116.617 119.070 -0.100 0.000 3.457 140 H HA 0.098 4.635 4.556 -0.032 0.000 0.255 140 H C -0.643 174.542 175.328 -0.238 0.000 1.082 140 H CA -0.274 55.712 56.048 -0.102 0.000 1.189 140 H CB 0.483 30.260 29.762 0.026 0.000 1.511 140 H HN -0.026 nan 8.280 nan 0.000 0.527 141 F N 3.410 123.084 119.950 -0.460 0.000 2.361 141 F HA 0.290 4.796 4.527 -0.035 0.000 0.364 141 F C 0.644 176.241 175.800 -0.339 0.000 1.120 141 F CA -0.678 56.993 58.000 -0.549 0.000 1.102 141 F CB 0.468 38.926 39.000 -0.904 0.000 1.183 141 F HN -0.058 nan 8.300 nan 0.000 0.476 142 M N 4.611 123.731 119.600 -0.801 0.000 2.576 142 M HA -0.183 4.277 4.480 -0.034 0.000 0.200 142 M C -0.488 175.696 176.300 -0.194 0.000 0.487 142 M CA 0.329 55.268 55.300 -0.602 0.000 0.553 142 M CB -2.874 29.202 32.600 -0.873 0.000 2.042 142 M HN 0.181 nan 8.290 nan 0.000 0.758 143 V N 0.568 120.395 119.914 -0.145 0.000 2.540 143 V HA 0.356 4.456 4.120 -0.034 0.000 0.297 143 V C 1.701 177.764 176.094 -0.053 0.000 1.024 143 V CA 1.673 63.927 62.300 -0.075 0.000 1.105 143 V CB 0.741 32.528 31.823 -0.061 0.000 0.938 143 V HN 0.932 nan 8.190 nan 0.000 0.482 144 G N 3.764 112.499 108.800 -0.109 0.000 2.232 144 G HA2 -0.175 3.765 3.960 -0.034 0.000 0.226 144 G HA3 -0.175 3.765 3.960 -0.034 0.000 0.226 144 G C -0.054 174.618 174.900 -0.380 0.000 0.996 144 G CA 0.112 45.076 45.100 -0.227 0.000 0.626 144 G HN 0.789 nan 8.290 nan 0.000 0.509 145 H N -0.011 119.000 119.070 -0.099 0.000 2.615 145 H HA 0.748 5.284 4.556 -0.033 0.000 0.346 145 H C 0.604 175.878 175.328 -0.090 0.000 1.200 145 H CA -0.738 55.256 56.048 -0.091 0.000 1.264 145 H CB 0.727 30.405 29.762 -0.140 0.000 1.699 145 H HN 0.187 nan 8.280 nan 0.000 0.567 146 R N 0.908 121.450 120.500 0.070 0.000 2.389 146 R HA 0.365 4.685 4.340 -0.034 0.000 0.295 146 R C -1.021 175.274 176.300 -0.009 0.000 1.075 146 R CA -0.294 55.816 56.100 0.016 0.000 1.005 146 R CB 0.576 30.900 30.300 0.039 0.000 0.987 146 R HN 0.197 nan 8.270 nan 0.000 0.452 147 V N 2.881 122.751 119.914 -0.075 0.000 2.709 147 V HA 0.208 4.308 4.120 -0.034 0.000 0.308 147 V C -0.839 175.139 176.094 -0.193 0.000 1.062 147 V CA -0.778 61.437 62.300 -0.142 0.000 0.901 147 V CB 1.823 33.488 31.823 -0.263 0.000 1.003 147 V HN 0.780 nan 8.190 nan 0.000 0.425 148 H N 3.646 122.563 119.070 -0.255 0.000 2.708 148 H HA 0.546 5.082 4.556 -0.034 0.000 0.320 148 H C -1.359 173.706 175.328 -0.438 0.000 0.991 148 H CA -0.559 55.285 56.048 -0.340 0.000 1.243 148 H CB 0.866 30.464 29.762 -0.273 0.000 1.446 148 H HN 0.629 nan 8.280 nan 0.000 0.502 149 Y N 3.852 124.138 120.300 -0.023 0.000 2.304 149 Y HA 0.143 4.673 4.550 -0.034 0.000 0.328 149 Y C -0.637 175.138 175.900 -0.208 0.000 1.123 149 Y CA -0.380 57.698 58.100 -0.036 0.000 1.218 149 Y CB 0.653 39.119 38.460 0.010 0.000 1.207 149 Y HN 0.567 nan 8.280 nan 0.000 0.495 150 Y N 1.622 122.041 120.300 0.198 0.000 2.388 150 Y HA 0.465 4.995 4.550 -0.034 0.000 0.328 150 Y C -0.660 175.137 175.900 -0.170 0.000 0.963 150 Y CA -1.092 56.980 58.100 -0.047 0.000 1.240 150 Y CB 1.126 39.568 38.460 -0.029 0.000 1.118 150 Y HN 0.246 nan 8.280 nan 0.000 0.484 151 V N 5.338 125.170 119.914 -0.136 0.000 2.333 151 V HA 0.268 4.368 4.120 -0.034 0.000 0.274 151 V C -0.511 175.383 176.094 -0.333 0.000 1.028 151 V CA -0.763 61.448 62.300 -0.147 0.000 0.851 151 V CB -0.033 31.744 31.823 -0.076 0.000 1.000 151 V HN 0.489 nan 8.190 nan 0.000 0.456 152 F N 3.395 123.160 119.950 -0.309 0.000 2.411 152 F HA 0.621 5.128 4.527 -0.033 0.000 0.355 152 F C 0.621 176.291 175.800 -0.216 0.000 1.117 152 F CA 0.053 57.814 58.000 -0.399 0.000 1.139 152 F CB 1.750 40.107 39.000 -1.072 0.000 1.120 152 F HN 0.446 nan 8.300 nan 0.000 0.493 153 T N 1.153 115.737 114.554 0.050 0.000 2.853 153 T HA 0.208 4.538 4.350 -0.034 0.000 0.311 153 T C 0.052 174.794 174.700 0.071 0.000 1.307 153 T CA -0.746 61.397 62.100 0.072 0.000 1.019 153 T CB 1.177 70.067 68.868 0.037 0.000 1.264 153 T HN 0.606 nan 8.240 nan 0.000 0.497 154 D N 1.621 122.070 120.400 0.082 0.000 2.349 154 D HA 0.060 4.680 4.640 -0.034 0.000 0.215 154 D C 0.353 176.675 176.300 0.037 0.000 1.016 154 D CA 0.441 54.476 54.000 0.058 0.000 0.870 154 D CB 0.218 41.061 40.800 0.072 0.000 0.917 154 D HN 0.569 nan 8.370 nan 0.000 0.524 155 Q N 0.252 120.074 119.800 0.037 0.000 3.064 155 Q HA 0.271 4.591 4.340 -0.034 0.000 0.258 155 Q C -2.163 173.844 176.000 0.011 0.000 0.972 155 Q CA -1.618 54.199 55.803 0.024 0.000 0.761 155 Q CB 2.063 30.819 28.738 0.031 0.000 1.281 155 Q HN -0.028 nan 8.270 nan 0.000 0.455 156 P HA -0.244 nan 4.420 nan 0.000 0.216 156 P C 1.029 178.323 177.300 -0.009 0.000 1.150 156 P CA 1.365 64.459 63.100 -0.011 0.000 0.843 156 P CB 0.316 32.005 31.700 -0.018 0.000 0.787 157 A N -0.381 122.436 122.820 -0.006 0.000 2.121 157 A HA 0.037 4.337 4.320 -0.034 0.000 0.218 157 A C 2.115 179.697 177.584 -0.004 0.000 1.154 157 A CA 1.610 53.643 52.037 -0.006 0.000 0.679 157 A CB -1.216 17.781 19.000 -0.005 0.000 0.795 157 A HN 0.224 nan 8.150 nan 0.000 0.458 158 A N -0.689 122.132 122.820 0.001 0.000 2.275 158 A HA 0.443 4.743 4.320 -0.034 0.000 0.212 158 A C 0.641 178.226 177.584 0.003 0.000 1.201 158 A CA -0.014 52.025 52.037 0.002 0.000 0.843 158 A CB -0.215 18.790 19.000 0.009 0.000 0.873 158 A HN 0.199 nan 8.150 nan 0.000 0.492 159 V N 3.657 123.570 119.914 -0.001 0.000 2.479 159 V HA 0.147 4.247 4.120 -0.034 0.000 0.281 159 V C -1.788 174.300 176.094 -0.009 0.000 1.031 159 V CA -1.253 61.044 62.300 -0.004 0.000 1.038 159 V CB 0.313 32.127 31.823 -0.015 0.000 0.981 159 V HN 0.409 nan 8.190 nan 0.000 0.478 160 P HA 0.196 nan 4.420 nan 0.000 0.272 160 P C -0.636 176.654 177.300 -0.017 0.000 1.223 160 P CA -0.468 62.627 63.100 -0.009 0.000 0.784 160 P CB 0.627 32.327 31.700 -0.001 0.000 0.923 161 R N 1.562 122.052 120.500 -0.016 0.000 2.308 161 R HA 0.348 4.668 4.340 -0.034 0.000 0.325 161 R C -0.429 175.858 176.300 -0.021 0.000 1.161 161 R CA -0.638 55.450 56.100 -0.020 0.000 1.022 161 R CB -0.019 30.271 30.300 -0.016 0.000 1.091 161 R HN 0.274 nan 8.270 nan 0.000 0.497 162 V N 2.933 122.829 119.914 -0.031 0.000 2.472 162 V HA 0.138 4.238 4.120 -0.034 0.000 0.290 162 V C 0.579 176.656 176.094 -0.029 0.000 1.037 162 V CA -0.504 61.775 62.300 -0.034 0.000 0.908 162 V CB 1.955 33.743 31.823 -0.059 0.000 0.985 162 V HN 0.652 nan 8.190 nan 0.000 0.454 163 T N 7.087 121.629 114.554 -0.020 0.000 2.834 163 T HA 0.444 4.774 4.350 -0.034 0.000 0.298 163 T C -0.158 174.538 174.700 -0.006 0.000 0.966 163 T CA 0.048 62.140 62.100 -0.013 0.000 1.141 163 T CB -0.015 68.846 68.868 -0.011 0.000 0.905 163 T HN 0.331 nan 8.240 nan 0.000 0.535 164 L N 2.468 123.693 121.223 0.004 0.000 2.325 164 L HA 0.626 4.946 4.340 -0.034 0.000 0.278 164 L C 1.217 178.093 176.870 0.011 0.000 1.023 164 L CA -1.205 53.652 54.840 0.028 0.000 0.811 164 L CB 1.304 43.399 42.059 0.059 0.000 1.249 164 L HN 0.707 nan 8.230 nan 0.000 0.431 165 G N 0.235 109.042 108.800 0.011 0.000 2.667 165 G HA2 0.180 4.119 3.960 -0.034 0.000 0.250 165 G HA3 0.180 4.119 3.960 -0.034 0.000 0.250 165 G C -0.012 174.878 174.900 -0.017 0.000 1.212 165 G CA -0.229 44.865 45.100 -0.010 0.000 0.874 165 G HN 0.519 nan 8.290 nan 0.000 0.561 166 T N -0.966 113.573 114.554 -0.025 0.000 2.946 166 T HA 0.384 4.714 4.350 -0.034 0.000 0.311 166 T C 1.614 176.292 174.700 -0.037 0.000 1.063 166 T CA 1.801 63.883 62.100 -0.030 0.000 1.139 166 T CB -0.043 68.808 68.868 -0.029 0.000 0.994 166 T HN 2.044 nan 8.240 nan 0.000 0.547 167 G N 3.888 112.663 108.800 -0.041 0.000 2.148 167 G HA2 -0.219 3.721 3.960 -0.034 0.000 0.254 167 G HA3 -0.219 3.721 3.960 -0.034 0.000 0.254 167 G C 0.055 174.916 174.900 -0.065 0.000 0.981 167 G CA 0.314 45.386 45.100 -0.047 0.000 0.670 167 G HN 0.856 nan 8.290 nan 0.000 0.528 168 R N 0.056 120.516 120.500 -0.067 0.000 2.621 168 R HA 0.635 4.954 4.340 -0.034 0.000 0.292 168 R C 0.022 176.268 176.300 -0.090 0.000 0.969 168 R CA -0.651 55.396 56.100 -0.087 0.000 0.887 168 R CB 1.531 31.813 30.300 -0.031 0.000 1.180 168 R HN 0.578 nan 8.270 nan 0.000 0.450 169 Q N 2.400 122.097 119.800 -0.172 0.000 2.456 169 Q HA 0.652 4.972 4.340 -0.034 0.000 0.283 169 Q C -1.590 174.331 176.000 -0.133 0.000 1.084 169 Q CA -1.091 54.583 55.803 -0.214 0.000 0.801 169 Q CB 2.473 30.963 28.738 -0.413 0.000 1.434 169 Q HN 0.511 nan 8.270 nan 0.000 0.419 170 L N 0.863 122.051 121.223 -0.059 0.000 2.410 170 L HA 0.676 4.996 4.340 -0.034 0.000 0.270 170 L C -1.473 175.394 176.870 -0.004 0.000 0.983 170 L CA -0.327 54.544 54.840 0.053 0.000 0.822 170 L CB 2.563 44.668 42.059 0.075 0.000 1.285 170 L HN 0.833 nan 8.230 nan 0.000 0.409 171 S N 3.013 118.728 115.700 0.025 0.000 2.473 171 S HA 0.604 5.054 4.470 -0.034 0.000 0.307 171 S C -0.793 173.778 174.600 -0.048 0.000 1.094 171 S CA -0.544 57.670 58.200 0.023 0.000 1.070 171 S CB 1.965 65.233 63.200 0.114 0.000 1.019 171 S HN 0.367 nan 8.310 nan 0.000 0.480 172 V N 4.697 124.574 119.914 -0.062 0.000 2.370 172 V HA 0.417 4.517 4.120 -0.034 0.000 0.279 172 V C -0.729 175.282 176.094 -0.138 0.000 1.029 172 V CA -0.619 61.619 62.300 -0.103 0.000 0.870 172 V CB 0.934 32.719 31.823 -0.063 0.000 0.984 172 V HN 0.628 nan 8.190 nan 0.000 0.451 173 L N 4.368 125.441 121.223 -0.248 0.000 2.333 173 L HA 0.538 4.858 4.340 -0.034 0.000 0.280 173 L C 0.124 176.926 176.870 -0.113 0.000 1.004 173 L CA -0.245 54.450 54.840 -0.241 0.000 0.820 173 L CB 1.576 43.326 42.059 -0.515 0.000 1.247 173 L HN 0.709 nan 8.230 nan 0.000 0.416 174 E N 2.049 122.220 120.200 -0.049 0.000 2.289 174 E HA 0.400 4.730 4.350 -0.034 0.000 0.278 174 E C -0.623 175.991 176.600 0.023 0.000 1.032 174 E CA -0.404 55.987 56.400 -0.014 0.000 0.854 174 E CB 1.706 31.386 29.700 -0.033 0.000 1.046 174 E HN 0.449 nan 8.360 nan 0.000 0.409 175 V N 2.816 122.763 119.914 0.054 0.000 2.630 175 V HA 0.693 4.793 4.120 -0.034 0.000 0.305 175 V C 0.156 176.232 176.094 -0.031 0.000 1.046 175 V CA -0.551 61.776 62.300 0.045 0.000 0.934 175 V CB 1.804 33.724 31.823 0.162 0.000 1.003 175 V HN 0.863 nan 8.190 nan 0.000 0.451 176 R N 2.234 122.654 120.500 -0.133 0.000 2.578 176 R HA 0.257 4.577 4.340 -0.034 0.000 0.032 176 R C 0.495 176.462 176.300 -0.555 0.000 0.499 176 R CA 0.858 56.774 56.100 -0.307 0.000 0.761 176 R CB -0.941 29.208 30.300 -0.251 0.000 0.813 176 R HN 2.261 nan 8.270 nan 0.000 0.593 177 A N 0.518 123.154 122.820 -0.307 0.000 5.135 177 A HA -0.348 3.952 4.320 -0.034 0.000 0.292 177 A C -0.775 176.738 177.584 -0.119 0.000 2.079 177 A CA 1.164 53.066 52.037 -0.224 0.000 0.716 177 A CB -1.854 17.012 19.000 -0.223 0.000 1.208 177 A HN 0.679 nan 8.150 nan 0.000 0.351 178 Y N 0.096 120.412 120.300 0.025 0.000 2.789 178 Y HA -0.141 4.389 4.550 -0.033 0.000 0.100 178 Y C 1.201 177.121 175.900 0.032 0.000 1.859 178 Y CA 0.829 58.944 58.100 0.024 0.000 1.160 178 Y CB -1.607 36.869 38.460 0.028 0.000 1.799 178 Y HN 0.647 nan 8.280 nan 0.000 0.304 179 K N 1.459 121.968 120.400 0.181 0.000 2.262 179 K HA 0.065 4.365 4.320 -0.034 0.000 0.200 179 K C 0.658 177.328 176.600 0.117 0.000 1.049 179 K CA 0.470 56.832 56.287 0.125 0.000 0.979 179 K CB 0.284 32.837 32.500 0.089 0.000 0.773 179 K HN 0.510 nan 8.250 nan 0.000 0.474 180 R N 2.000 122.547 120.500 0.077 0.000 2.340 180 R HA 0.066 4.385 4.340 -0.034 0.000 0.300 180 R C 1.062 177.339 176.300 -0.038 0.000 1.069 180 R CA -0.498 55.599 56.100 -0.006 0.000 0.984 180 R CB 0.202 30.427 30.300 -0.125 0.000 1.003 180 R HN 0.278 nan 8.270 nan 0.000 0.459 181 W N 3.620 124.921 121.300 0.002 0.000 2.364 181 W HA -0.214 4.426 4.660 -0.034 0.000 0.281 181 W C 0.391 176.880 176.519 -0.050 0.000 1.219 181 W CA 0.665 57.999 57.345 -0.018 0.000 1.220 181 W CB -0.532 28.917 29.460 -0.017 0.000 1.127 181 W HN 0.576 nan 8.180 nan 0.000 0.556 182 Q N 1.274 120.495 119.800 -0.966 0.000 2.061 182 Q HA -0.185 4.135 4.340 -0.034 0.000 0.204 182 Q C 1.873 177.611 176.000 -0.438 0.000 0.984 182 Q CA 2.617 57.861 55.803 -0.931 0.000 0.846 182 Q CB -0.518 27.665 28.738 -0.925 0.000 0.902 182 Q HN 0.196 nan 8.270 nan 0.000 0.421 183 D N -0.649 119.503 120.400 -0.415 0.000 2.149 183 D HA -0.081 4.539 4.640 -0.034 0.000 0.201 183 D C 1.912 177.971 176.300 -0.402 0.000 0.972 183 D CA 0.726 54.402 54.000 -0.542 0.000 0.835 183 D CB -0.054 40.219 40.800 -0.878 0.000 0.966 183 D HN 0.061 nan 8.370 nan 0.000 0.476 184 V N 0.918 120.747 119.914 -0.143 0.000 2.332 184 V HA -0.237 3.862 4.120 -0.034 0.000 0.248 184 V C 2.623 178.696 176.094 -0.035 0.000 1.055 184 V CA 1.865 64.174 62.300 0.015 0.000 1.038 184 V CB -0.567 31.321 31.823 0.108 0.000 0.651 184 V HN 0.193 nan 8.190 nan 0.000 0.450 185 S N -0.832 114.852 115.700 -0.027 0.000 2.382 185 S HA -0.158 4.292 4.470 -0.034 0.000 0.228 185 S C 1.808 176.368 174.600 -0.067 0.000 1.027 185 S CA 1.723 59.915 58.200 -0.014 0.000 0.991 185 S CB -0.248 63.012 63.200 0.100 0.000 0.823 185 S HN 0.566 nan 8.310 nan 0.000 0.469 186 M N 0.526 120.051 119.600 -0.124 0.000 2.502 186 M HA 0.163 4.623 4.480 -0.034 0.000 0.243 186 M C 2.060 178.231 176.300 -0.216 0.000 1.130 186 M CA 0.093 55.309 55.300 -0.140 0.000 1.055 186 M CB -0.096 32.446 32.600 -0.097 0.000 1.457 186 M HN 0.301 nan 8.290 nan 0.000 0.488 187 R N 1.242 121.632 120.500 -0.183 0.000 2.083 187 R HA -0.175 4.144 4.340 -0.034 0.000 0.237 187 R C 2.353 178.509 176.300 -0.240 0.000 1.137 187 R CA 1.586 57.625 56.100 -0.102 0.000 0.951 187 R CB -0.263 30.076 30.300 0.065 0.000 0.851 187 R HN 0.244 nan 8.270 nan 0.000 0.434 188 R N 0.287 120.501 120.500 -0.476 0.000 2.073 188 R HA -0.103 4.217 4.340 -0.034 0.000 0.234 188 R C 2.149 178.237 176.300 -0.354 0.000 1.134 188 R CA 1.671 57.315 56.100 -0.760 0.000 0.952 188 R CB -0.263 29.483 30.300 -0.923 0.000 0.850 188 R HN 0.275 nan 8.270 nan 0.000 0.433 189 M N 0.820 120.257 119.600 -0.272 0.000 2.117 189 M HA -0.138 4.321 4.480 -0.034 0.000 0.262 189 M C 2.118 178.220 176.300 -0.330 0.000 1.065 189 M CA 1.480 56.653 55.300 -0.213 0.000 1.114 189 M CB -1.085 31.419 32.600 -0.160 0.000 1.361 189 M HN 0.272 nan 8.290 nan 0.000 0.408 190 E N 0.175 120.044 120.200 -0.551 0.000 2.077 190 E HA -0.185 4.145 4.350 -0.034 0.000 0.193 190 E C 2.033 178.316 176.600 -0.528 0.000 0.989 190 E CA 1.210 57.105 56.400 -0.841 0.000 0.800 190 E CB 0.046 29.221 29.700 -0.876 0.000 0.746 190 E HN 0.458 nan 8.360 nan 0.000 0.452 191 M N 0.089 119.553 119.600 -0.226 0.000 2.200 191 M HA -0.071 4.389 4.480 -0.034 0.000 0.265 191 M C 2.267 178.539 176.300 -0.047 0.000 1.066 191 M CA 0.952 56.244 55.300 -0.014 0.000 1.127 191 M CB -0.047 32.624 32.600 0.119 0.000 1.379 191 M HN 0.186 nan 8.290 nan 0.000 0.420 192 I N -0.232 120.314 120.570 -0.040 0.000 2.315 192 I HA -0.239 3.910 4.170 -0.034 0.000 0.248 192 I C 2.605 178.759 176.117 0.061 0.000 1.117 192 I CA 1.449 62.818 61.300 0.115 0.000 1.404 192 I CB -0.270 37.793 38.000 0.105 0.000 1.071 192 I HN 0.345 nan 8.210 nan 0.000 0.419 193 S N -0.860 114.790 115.700 -0.082 0.000 2.398 193 S HA -0.084 4.366 4.470 -0.034 0.000 0.220 193 S C 1.845 176.348 174.600 -0.161 0.000 1.046 193 S CA 0.392 58.533 58.200 -0.098 0.000 0.953 193 S CB -0.342 62.791 63.200 -0.113 0.000 0.856 193 S HN 0.313 nan 8.310 nan 0.000 0.506 194 D N 0.573 120.773 120.400 -0.334 0.000 2.097 194 D HA 0.037 4.657 4.640 -0.034 0.000 0.197 194 D C 1.314 177.388 176.300 -0.377 0.000 0.984 194 D CA 1.146 54.852 54.000 -0.490 0.000 0.826 194 D CB -0.048 40.167 40.800 -0.975 0.000 0.973 194 D HN 0.541 nan 8.370 nan 0.000 0.460 195 F N -0.775 119.139 119.950 -0.060 0.000 2.694 195 F HA 0.128 4.635 4.527 -0.033 0.000 0.292 195 F C 2.166 177.885 175.800 -0.134 0.000 1.121 195 F CA -0.323 57.638 58.000 -0.066 0.000 1.352 195 F CB 0.550 39.532 39.000 -0.030 0.000 1.107 195 F HN -0.010 nan 8.300 nan 0.000 0.597 196 C N -0.239 119.017 119.300 -0.074 0.000 3.104 196 C HA 0.102 4.542 4.460 -0.034 0.000 0.284 196 C C 2.279 176.969 174.990 -0.499 0.000 1.326 196 C CA -0.448 58.307 59.018 -0.438 0.000 1.725 196 C CB -0.910 26.368 27.740 -0.769 0.000 2.156 196 C HN 0.474 nan 8.230 nan 0.000 0.638 197 E N 1.762 121.851 120.200 -0.184 0.000 2.021 197 E HA -0.236 4.094 4.350 -0.034 0.000 0.200 197 E C 2.171 178.733 176.600 -0.063 0.000 1.015 197 E CA 1.584 57.941 56.400 -0.072 0.000 0.824 197 E CB 0.032 29.709 29.700 -0.039 0.000 0.762 197 E HN 0.565 nan 8.360 nan 0.000 0.454 198 R N -0.009 120.449 120.500 -0.070 0.000 2.096 198 R HA -0.100 4.220 4.340 -0.034 0.000 0.235 198 R C 2.665 178.933 176.300 -0.054 0.000 1.127 198 R CA 1.151 57.226 56.100 -0.040 0.000 0.968 198 R CB -0.329 29.953 30.300 -0.029 0.000 0.861 198 R HN 0.153 nan 8.270 nan 0.000 0.440 199 R N 0.453 120.864 120.500 -0.148 0.000 2.070 199 R HA -0.143 4.177 4.340 -0.034 0.000 0.233 199 R C 1.890 178.152 176.300 -0.064 0.000 1.137 199 R CA 1.651 57.652 56.100 -0.165 0.000 0.945 199 R CB -0.181 29.912 30.300 -0.346 0.000 0.845 199 R HN 0.098 nan 8.270 nan 0.000 0.430 200 F N 1.162 121.050 119.950 -0.103 0.000 2.134 200 F HA -0.125 4.382 4.527 -0.033 0.000 0.299 200 F C 2.294 178.072 175.800 -0.036 0.000 1.097 200 F CA 0.826 58.758 58.000 -0.114 0.000 1.264 200 F CB -0.884 38.025 39.000 -0.151 0.000 1.001 200 F HN 0.030 nan 8.300 nan 0.000 0.479 201 L N -0.158 121.158 121.223 0.154 0.000 2.079 201 L HA -0.238 4.082 4.340 -0.034 0.000 0.210 201 L C 2.515 179.431 176.870 0.077 0.000 1.081 201 L CA 1.711 56.603 54.840 0.087 0.000 0.752 201 L CB -0.742 41.347 42.059 0.050 0.000 0.896 201 L HN 0.249 nan 8.230 nan 0.000 0.433 202 S N -1.713 114.035 115.700 0.079 0.000 2.461 202 S HA -0.066 4.383 4.470 -0.034 0.000 0.228 202 S C 1.558 176.224 174.600 0.109 0.000 1.005 202 S CA 0.547 58.793 58.200 0.077 0.000 0.942 202 S CB 0.016 63.253 63.200 0.060 0.000 0.776 202 S HN 0.501 nan 8.310 nan 0.000 0.514 203 E N 0.398 120.691 120.200 0.156 0.000 2.399 203 E HA 0.241 4.571 4.350 -0.034 0.000 0.205 203 E C 0.208 176.937 176.600 0.215 0.000 0.906 203 E CA 0.325 56.852 56.400 0.210 0.000 0.998 203 E CB 1.522 31.396 29.700 0.290 0.000 1.002 203 E HN 0.534 nan 8.360 nan 0.000 0.501 204 V N -1.952 118.072 119.914 0.183 0.000 3.130 204 V HA 0.361 4.460 4.120 -0.034 0.000 0.310 204 V C -0.377 175.760 176.094 0.071 0.000 1.158 204 V CA -0.834 61.558 62.300 0.153 0.000 1.029 204 V CB 2.253 34.185 31.823 0.180 0.000 1.057 204 V HN -0.190 nan 8.190 nan 0.000 0.436 205 D N -0.104 120.326 120.400 0.050 0.000 2.323 205 D HA 0.180 4.799 4.640 -0.034 0.000 0.218 205 D C -0.393 175.696 176.300 -0.351 0.000 0.973 205 D CA 1.631 55.558 54.000 -0.122 0.000 0.890 205 D CB 0.399 41.163 40.800 -0.061 0.000 1.011 205 D HN 0.646 nan 8.370 nan 0.000 0.499 206 Y N -0.185 120.143 120.300 0.048 0.000 2.536 206 Y HA 0.506 5.036 4.550 -0.033 0.000 0.347 206 Y C -0.167 175.730 175.900 -0.005 0.000 1.000 206 Y CA -0.817 57.304 58.100 0.035 0.000 1.051 206 Y CB 2.162 40.651 38.460 0.048 0.000 1.259 206 Y HN -0.330 nan 8.280 nan 0.000 0.468 207 L N 2.778 124.068 121.223 0.112 0.000 2.365 207 L HA 0.752 5.072 4.340 -0.034 0.000 0.273 207 L C -1.268 175.613 176.870 0.019 0.000 1.000 207 L CA -1.060 53.753 54.840 -0.044 0.000 0.819 207 L CB 1.914 43.826 42.059 -0.244 0.000 1.284 207 L HN 0.342 nan 8.230 nan 0.000 0.418 208 V N 1.697 121.632 119.914 0.035 0.000 2.487 208 V HA 0.370 4.470 4.120 -0.034 0.000 0.298 208 V C -0.675 175.354 176.094 -0.110 0.000 1.028 208 V CA -0.585 61.768 62.300 0.089 0.000 0.860 208 V CB 1.876 33.911 31.823 0.353 0.000 0.991 208 V HN 0.807 nan 8.190 nan 0.000 0.427 209 C N 5.540 124.636 119.300 -0.341 0.000 2.301 209 C HA 0.805 5.245 4.460 -0.034 0.000 0.323 209 C C 0.160 174.950 174.990 -0.333 0.000 1.265 209 C CA -0.739 58.005 59.018 -0.457 0.000 1.503 209 C CB 0.440 27.550 27.740 -1.049 0.000 2.195 209 C HN 0.784 nan 8.230 nan 0.000 0.477 210 V N 0.209 120.042 119.914 -0.135 0.000 3.040 210 V HA 0.702 4.802 4.120 -0.034 0.000 0.312 210 V C -0.887 175.219 176.094 0.022 0.000 1.115 210 V CA -0.567 61.711 62.300 -0.037 0.000 0.998 210 V CB 1.789 33.567 31.823 -0.075 0.000 1.042 210 V HN 0.583 nan 8.190 nan 0.000 0.433 211 D N 0.736 121.165 120.400 0.049 0.000 2.329 211 D HA 0.391 5.011 4.640 -0.034 0.000 0.246 211 D C 0.647 176.861 176.300 -0.144 0.000 1.111 211 D CA -0.093 53.873 54.000 -0.058 0.000 0.941 211 D CB 2.139 42.887 40.800 -0.086 0.000 1.169 211 D HN 0.445 nan 8.370 nan 0.000 0.441 212 V N 1.003 120.759 119.914 -0.264 0.000 2.878 212 V HA -0.093 4.007 4.120 -0.034 0.000 0.250 212 V C 0.332 176.301 176.094 -0.209 0.000 1.075 212 V CA 0.802 62.860 62.300 -0.403 0.000 1.096 212 V CB -0.187 31.480 31.823 -0.260 0.000 0.724 212 V HN 0.528 nan 8.190 nan 0.000 0.467 213 D N 1.029 121.203 120.400 -0.376 0.000 2.934 213 D HA 0.151 4.771 4.640 -0.034 0.000 0.237 213 D C 0.029 176.097 176.300 -0.387 0.000 1.158 213 D CA 0.188 53.719 54.000 -0.781 0.000 0.971 213 D CB -0.045 40.092 40.800 -1.105 0.000 1.123 213 D HN 0.259 nan 8.370 nan 0.000 0.467 214 M N 0.678 120.189 119.600 -0.148 0.000 2.622 214 M HA 0.362 4.822 4.480 -0.034 0.000 0.276 214 M C -0.684 175.604 176.300 -0.021 0.000 1.265 214 M CA -0.518 54.623 55.300 -0.264 0.000 0.850 214 M CB 2.658 34.868 32.600 -0.651 0.000 1.720 214 M HN 0.217 nan 8.290 nan 0.000 0.465 215 E N 0.474 120.568 120.200 -0.177 0.000 2.356 215 E HA 0.682 5.012 4.350 -0.034 0.000 0.275 215 E C -1.740 174.856 176.600 -0.006 0.000 0.904 215 E CA -0.688 55.728 56.400 0.026 0.000 0.757 215 E CB 1.915 31.668 29.700 0.088 0.000 1.232 215 E HN 0.320 nan 8.360 nan 0.000 0.442 216 F N 1.304 121.377 119.950 0.204 0.000 2.427 216 F HA 0.372 4.880 4.527 -0.031 0.000 0.352 216 F C 1.431 177.222 175.800 -0.015 0.000 1.100 216 F CA -0.372 57.732 58.000 0.173 0.000 1.191 216 F CB 1.174 40.271 39.000 0.162 0.000 1.128 216 F HN 0.482 nan 8.300 nan 0.000 0.533 217 R N 0.087 120.536 120.500 -0.085 0.000 2.419 217 R HA 0.186 4.506 4.340 -0.034 0.000 0.235 217 R C -0.518 175.422 176.300 -0.600 0.000 0.899 217 R CA -0.008 55.938 56.100 -0.256 0.000 1.048 217 R CB 0.546 30.771 30.300 -0.126 0.000 1.182 217 R HN 0.547 nan 8.270 nan 0.000 0.544 218 D N -1.244 118.768 120.400 -0.646 0.000 2.692 218 D HA 0.015 4.635 4.640 -0.034 0.000 0.303 218 D C -1.439 174.831 176.300 -0.050 0.000 1.278 218 D CA -0.833 52.945 54.000 -0.369 0.000 0.852 218 D CB 0.955 41.687 40.800 -0.113 0.000 1.375 218 D HN -0.007 nan 8.370 nan 0.000 0.453 219 H N -0.072 119.045 119.070 0.077 0.000 3.125 219 H HA 0.326 4.861 4.556 -0.035 0.000 0.310 219 H C -0.827 174.581 175.328 0.133 0.000 0.980 219 H CA 0.734 56.872 56.048 0.151 0.000 1.422 219 H CB 0.258 30.105 29.762 0.141 0.000 1.432 219 H HN -0.074 nan 8.280 nan 0.000 0.577 220 V N 6.279 126.057 119.914 -0.227 0.000 2.380 220 V HA 0.518 4.618 4.120 -0.034 0.000 0.286 220 V C 0.674 176.448 176.094 -0.533 0.000 1.015 220 V CA 0.230 62.489 62.300 -0.068 0.000 0.834 220 V CB 1.175 33.240 31.823 0.403 0.000 1.009 220 V HN 1.046 nan 8.190 nan 0.000 0.428 221 G N 2.291 110.722 108.800 -0.615 0.000 3.183 221 G HA2 0.504 4.444 3.960 -0.034 0.000 0.247 221 G HA3 0.504 4.444 3.960 -0.034 0.000 0.247 221 G C 0.800 175.360 174.900 -0.566 0.000 1.211 221 G CA 0.259 44.982 45.100 -0.629 0.000 0.835 221 G HN 0.787 nan 8.290 nan 0.000 0.604 222 V N -0.250 119.299 119.914 -0.607 0.000 3.141 222 V HA 0.007 4.107 4.120 -0.034 0.000 0.265 222 V C 2.236 177.823 176.094 -0.844 0.000 1.126 222 V CA 2.146 63.878 62.300 -0.947 0.000 1.141 222 V CB -0.564 30.527 31.823 -1.219 0.000 0.743 222 V HN 0.733 nan 8.190 nan 0.000 0.492 223 E N 2.941 122.769 120.200 -0.621 0.000 2.267 223 E HA -0.268 4.061 4.350 -0.034 0.000 0.197 223 E C 1.992 178.184 176.600 -0.680 0.000 0.998 223 E CA 2.231 58.218 56.400 -0.689 0.000 0.830 223 E CB -0.677 28.287 29.700 -1.227 0.000 0.751 223 E HN 0.879 nan 8.360 nan 0.000 0.491 224 I N -1.497 118.620 120.570 -0.755 0.000 3.251 224 I HA 0.137 4.287 4.170 -0.034 0.000 0.277 224 I C 0.878 176.514 176.117 -0.802 0.000 1.268 224 I CA -0.180 60.565 61.300 -0.925 0.000 1.449 224 I CB -0.092 37.216 38.000 -1.154 0.000 1.083 224 I HN -0.150 nan 8.210 nan 0.000 0.464 225 L N 1.860 122.642 121.223 -0.736 0.000 2.349 225 L HA 0.463 4.783 4.340 -0.034 0.000 0.275 225 L C 0.202 176.905 176.870 -0.278 0.000 1.115 225 L CA 0.231 54.650 54.840 -0.701 0.000 0.820 225 L CB 1.121 42.364 42.059 -1.361 0.000 1.135 225 L HN 0.221 nan 8.230 nan 0.000 0.445 226 T N 1.850 116.413 114.554 0.015 0.000 2.774 226 T HA 0.209 4.539 4.350 -0.034 0.000 0.325 226 T C -2.380 172.550 174.700 0.384 0.000 1.753 226 T CA -0.676 61.565 62.100 0.234 0.000 1.024 226 T CB 1.458 70.415 68.868 0.148 0.000 1.628 226 T HN 0.195 nan 8.240 nan 0.000 0.497 227 P HA 0.114 nan 4.420 nan 0.000 0.216 227 P C -0.240 177.177 177.300 0.196 0.000 1.153 227 P CA 0.768 64.008 63.100 0.232 0.000 0.858 227 P CB 0.181 31.977 31.700 0.160 0.000 0.789 228 L N -1.324 120.015 121.223 0.193 0.000 2.543 228 L HA 0.492 4.812 4.340 -0.034 0.000 0.265 228 L C -1.480 175.492 176.870 0.169 0.000 0.945 228 L CA -1.230 53.683 54.840 0.121 0.000 0.869 228 L CB 1.011 43.126 42.059 0.094 0.000 1.294 228 L HN -0.148 nan 8.230 nan 0.000 0.405 229 F N 2.383 122.356 119.950 0.039 0.000 2.588 229 F HA 1.028 5.533 4.527 -0.036 0.000 0.314 229 F C -0.001 175.774 175.800 -0.041 0.000 1.069 229 F CA -0.517 57.468 58.000 -0.025 0.000 0.931 229 F CB 1.628 40.563 39.000 -0.108 0.000 1.260 229 F HN 0.617 nan 8.300 nan 0.000 0.465 230 G N 0.197 109.062 108.800 0.107 0.000 2.685 230 G HA2 0.623 4.563 3.960 -0.034 0.000 0.298 230 G HA3 0.623 4.563 3.960 -0.034 0.000 0.298 230 G C -1.756 173.302 174.900 0.264 0.000 1.277 230 G CA -1.118 44.017 45.100 0.058 0.000 0.986 230 G HN 0.762 nan 8.290 nan 0.000 0.487 231 T N 0.945 115.677 114.554 0.296 0.000 2.824 231 T HA 0.411 4.741 4.350 -0.034 0.000 0.282 231 T C 0.139 174.964 174.700 0.209 0.000 0.993 231 T CA -0.337 61.852 62.100 0.149 0.000 0.967 231 T CB 1.318 70.237 68.868 0.085 0.000 0.960 231 T HN 0.344 nan 8.240 nan 0.000 0.441 232 L N 3.487 124.745 121.223 0.058 0.000 2.477 232 L HA 0.169 4.489 4.340 -0.034 0.000 0.272 232 L C 0.926 177.928 176.870 0.221 0.000 1.157 232 L CA -0.378 54.502 54.840 0.067 0.000 0.889 232 L CB -0.189 41.857 42.059 -0.021 0.000 1.158 232 L HN 0.716 nan 8.230 nan 0.000 0.473 233 H N 6.429 125.622 119.070 0.204 0.000 3.034 233 H HA 0.014 4.552 4.556 -0.031 0.000 0.324 233 H C -1.375 174.138 175.328 0.308 0.000 1.015 233 H CA -1.021 55.198 56.048 0.284 0.000 1.429 233 H CB 1.079 31.129 29.762 0.480 0.000 1.429 233 H HN 0.370 nan 8.280 nan 0.000 0.585 234 P HA -0.100 nan 4.420 nan 0.000 0.226 234 P C 0.660 178.132 177.300 0.287 0.000 1.153 234 P CA 0.893 64.181 63.100 0.313 0.000 0.777 234 P CB 0.442 32.034 31.700 -0.181 0.000 0.794 235 S N -1.631 114.216 115.700 0.244 0.000 2.558 235 S HA 0.178 4.628 4.470 -0.034 0.000 0.217 235 S C 0.806 174.980 174.600 -0.711 0.000 0.975 235 S CA 0.342 58.324 58.200 -0.363 0.000 0.912 235 S CB -0.523 62.253 63.200 -0.707 0.000 0.776 235 S HN 0.176 nan 8.310 nan 0.000 0.526 236 F N -0.800 119.204 119.950 0.091 0.000 2.856 236 F HA 0.226 4.723 4.527 -0.050 0.000 0.338 236 F C 1.335 177.223 175.800 0.147 0.000 1.100 236 F CA -0.995 57.022 58.000 0.029 0.000 1.150 236 F CB -0.122 38.798 39.000 -0.132 0.000 1.101 236 F HN 0.230 nan 8.300 nan 0.000 0.548 237 Y N -0.538 119.962 120.300 0.334 0.000 2.333 237 Y HA 0.106 4.686 4.550 0.049 0.000 0.290 237 Y C 1.850 177.960 175.900 0.351 0.000 1.144 237 Y CA 1.297 59.600 58.100 0.338 0.000 1.228 237 Y CB -1.133 37.514 38.460 0.311 0.000 0.985 237 Y HN -0.017 nan 8.280 nan 0.000 0.542 238 G N -0.076 108.529 108.800 -0.324 0.000 3.233 238 G HA2 0.187 4.127 3.960 -0.034 0.000 0.234 238 G HA3 0.187 4.127 3.960 -0.034 0.000 0.234 238 G C -0.140 174.768 174.900 0.013 0.000 1.137 238 G CA -0.124 44.894 45.100 -0.138 0.000 0.763 238 G HN 0.275 nan 8.290 nan 0.000 0.549 239 S N 0.418 116.205 115.700 0.145 0.000 2.616 239 S HA 0.501 4.951 4.470 -0.034 0.000 0.277 239 S C 0.472 175.090 174.600 0.030 0.000 1.234 239 S CA -0.499 57.787 58.200 0.143 0.000 1.028 239 S CB 1.525 64.919 63.200 0.324 0.000 0.988 239 S HN 0.251 nan 8.310 nan 0.000 0.522 240 S N 1.561 117.184 115.700 -0.127 0.000 2.576 240 S HA 0.072 4.522 4.470 -0.034 0.000 0.276 240 S C 1.621 175.774 174.600 -0.745 0.000 1.339 240 S CA -0.704 57.320 58.200 -0.294 0.000 1.039 240 S CB 0.484 63.570 63.200 -0.191 0.000 0.902 240 S HN 0.775 nan 8.310 nan 0.000 0.516 241 R N 1.962 121.918 120.500 -0.906 0.000 2.127 241 R HA -0.133 4.186 4.340 -0.034 0.000 0.238 241 R C 1.266 177.085 176.300 -0.802 0.000 1.134 241 R CA 1.504 56.769 56.100 -1.391 0.000 0.975 241 R CB -0.523 29.411 30.300 -0.610 0.000 0.865 241 R HN 0.656 nan 8.270 nan 0.000 0.447 242 E N 1.531 121.473 120.200 -0.429 0.000 2.268 242 E HA -0.121 4.209 4.350 -0.034 0.000 0.195 242 E C 1.787 178.260 176.600 -0.212 0.000 0.995 242 E CA 1.302 57.561 56.400 -0.235 0.000 0.836 242 E CB -0.203 29.414 29.700 -0.138 0.000 0.763 242 E HN 0.552 nan 8.360 nan 0.000 0.491 243 A N 1.167 123.832 122.820 -0.259 0.000 2.123 243 A HA 0.119 4.419 4.320 -0.034 0.000 0.214 243 A C 0.979 178.498 177.584 -0.108 0.000 1.152 243 A CA -0.391 51.576 52.037 -0.116 0.000 0.728 243 A CB -0.550 18.436 19.000 -0.025 0.000 0.814 243 A HN 0.160 nan 8.150 nan 0.000 0.464 244 F N 1.276 120.957 119.950 -0.449 0.000 2.607 244 F HA 0.033 4.531 4.527 -0.049 0.000 0.374 244 F C 1.480 176.745 175.800 -0.892 0.000 1.104 244 F CA 0.371 57.781 58.000 -0.984 0.000 1.296 244 F CB 0.670 38.956 39.000 -1.191 0.000 1.085 244 F HN 0.165 nan 8.300 nan 0.000 0.584 245 T N 1.111 115.039 114.554 -1.043 0.000 3.467 245 T HA 0.184 4.514 4.350 -0.034 0.000 0.232 245 T C -0.112 174.605 174.700 0.027 0.000 0.876 245 T CA -0.371 61.486 62.100 -0.405 0.000 0.939 245 T CB -1.171 67.532 68.868 -0.274 0.000 1.165 245 T HN 0.354 nan 8.240 nan 0.000 0.615 246 Y N 0.963 121.324 120.300 0.103 0.000 2.511 246 Y HA 0.170 4.710 4.550 -0.016 0.000 0.347 246 Y C 1.191 177.167 175.900 0.126 0.000 1.257 246 Y CA -1.198 57.020 58.100 0.196 0.000 1.469 246 Y CB 0.462 39.000 38.460 0.131 0.000 1.353 246 Y HN 0.261 nan 8.280 nan 0.000 0.617 247 E N 1.621 121.979 120.200 0.265 0.000 2.351 247 E HA -0.002 4.328 4.350 -0.034 0.000 0.266 247 E C -0.028 176.696 176.600 0.207 0.000 1.031 247 E CA 0.041 56.532 56.400 0.153 0.000 0.911 247 E CB 0.512 30.243 29.700 0.052 0.000 0.986 247 E HN 0.385 nan 8.360 nan 0.000 0.446 248 R N 3.696 124.324 120.500 0.213 0.000 2.397 248 R HA 0.196 4.516 4.340 -0.034 0.000 0.241 248 R C -0.079 176.416 176.300 0.325 0.000 0.914 248 R CA -0.009 56.268 56.100 0.295 0.000 1.071 248 R CB 0.135 30.543 30.300 0.180 0.000 1.116 248 R HN 0.400 nan 8.270 nan 0.000 0.524 249 R N 1.432 122.035 120.500 0.172 0.000 2.221 249 R HA 0.192 4.511 4.340 -0.034 0.000 0.327 249 R C -1.746 174.410 176.300 -0.240 0.000 1.033 249 R CA -1.688 54.396 56.100 -0.027 0.000 0.887 249 R CB 0.850 31.136 30.300 -0.023 0.000 1.057 249 R HN -0.191 nan 8.270 nan 0.000 0.455 250 P HA -0.148 nan 4.420 nan 0.000 0.223 250 P C 0.403 177.482 177.300 -0.368 0.000 1.144 250 P CA 0.986 63.481 63.100 -1.009 0.000 0.783 250 P CB 0.363 31.565 31.700 -0.831 0.000 0.771 251 Q N -1.207 118.469 119.800 -0.205 0.000 2.436 251 Q HA 0.031 4.351 4.340 -0.034 0.000 0.209 251 Q C 0.930 176.909 176.000 -0.036 0.000 0.965 251 Q CA 0.526 56.272 55.803 -0.096 0.000 0.910 251 Q CB -0.394 28.304 28.738 -0.067 0.000 0.980 251 Q HN 0.102 nan 8.270 nan 0.000 0.491 252 S N -0.257 115.435 115.700 -0.013 0.000 2.541 252 S HA 0.098 4.548 4.470 -0.034 0.000 0.283 252 S C 0.802 175.447 174.600 0.076 0.000 1.196 252 S CA -0.677 57.550 58.200 0.045 0.000 1.062 252 S CB 0.839 64.066 63.200 0.045 0.000 1.009 252 S HN 0.071 nan 8.310 nan 0.000 0.502 253 Q N 2.920 122.780 119.800 0.100 0.000 2.291 253 Q HA -0.042 4.278 4.340 -0.034 0.000 0.206 253 Q C 1.881 177.923 176.000 0.070 0.000 0.976 253 Q CA 1.435 57.304 55.803 0.111 0.000 0.875 253 Q CB -0.655 28.177 28.738 0.156 0.000 0.927 253 Q HN 0.799 nan 8.270 nan 0.000 0.450 254 A N -0.217 122.570 122.820 -0.054 0.000 2.238 254 A HA -0.046 4.254 4.320 -0.034 0.000 0.208 254 A C 0.433 177.976 177.584 -0.068 0.000 1.177 254 A CA -0.434 51.474 52.037 -0.216 0.000 0.804 254 A CB -0.517 18.114 19.000 -0.616 0.000 0.823 254 A HN 0.293 nan 8.150 nan 0.000 0.482 255 Y N 0.838 121.082 120.300 -0.093 0.000 2.805 255 Y HA 0.272 4.803 4.550 -0.032 0.000 0.331 255 Y C -0.342 175.510 175.900 -0.081 0.000 1.241 255 Y CA -0.073 57.991 58.100 -0.060 0.000 1.546 255 Y CB -0.085 38.354 38.460 -0.035 0.000 1.248 255 Y HN 0.210 nan 8.280 nan 0.000 0.559 256 I N 9.461 129.668 120.570 -0.605 0.000 2.478 256 I HA 0.311 4.461 4.170 -0.034 0.000 0.287 256 I C -2.359 173.341 176.117 -0.696 0.000 1.042 256 I CA -2.273 58.614 61.300 -0.687 0.000 1.067 256 I CB 1.995 39.646 38.000 -0.581 0.000 1.233 256 I HN 0.519 nan 8.210 nan 0.000 0.431 257 P HA 0.093 nan 4.420 nan 0.000 0.271 257 P C 0.339 177.589 177.300 -0.085 0.000 1.233 257 P CA -0.420 62.486 63.100 -0.324 0.000 0.789 257 P CB 0.689 32.278 31.700 -0.185 0.000 0.951 258 K N 1.289 121.685 120.400 -0.007 0.000 2.280 258 K HA -0.120 4.180 4.320 -0.034 0.000 0.202 258 K C 0.725 177.316 176.600 -0.015 0.000 1.047 258 K CA 1.449 57.739 56.287 0.005 0.000 0.942 258 K CB -0.560 31.943 32.500 0.004 0.000 0.739 258 K HN 0.601 nan 8.250 nan 0.000 0.457 259 D N -0.096 120.294 120.400 -0.018 0.000 2.340 259 D HA 0.023 4.643 4.640 -0.034 0.000 0.217 259 D C 0.023 176.312 176.300 -0.019 0.000 1.081 259 D CA -0.004 53.982 54.000 -0.022 0.000 0.842 259 D CB 0.042 40.831 40.800 -0.018 0.000 0.934 259 D HN 0.092 nan 8.370 nan 0.000 0.511 260 E N -0.357 119.837 120.200 -0.011 0.000 2.263 260 E HA 0.651 4.981 4.350 -0.034 0.000 0.264 260 E C -0.252 176.417 176.600 0.115 0.000 0.923 260 E CA -1.149 55.249 56.400 -0.003 0.000 0.802 260 E CB 2.095 31.745 29.700 -0.083 0.000 1.228 260 E HN 0.192 nan 8.360 nan 0.000 0.417 261 G N 1.546 110.417 108.800 0.118 0.000 2.764 261 G HA2 -0.089 3.851 3.960 -0.034 0.000 0.678 261 G HA3 -0.089 3.851 3.960 -0.034 0.000 0.678 261 G C -0.562 174.478 174.900 0.233 0.000 1.341 261 G CA -0.699 44.586 45.100 0.307 0.000 0.836 261 G HN 0.515 nan 8.290 nan 0.000 0.632 262 D N 0.129 120.636 120.400 0.179 0.000 2.468 262 D HA 0.253 4.873 4.640 -0.034 0.000 0.243 262 D C 0.694 176.771 176.300 -0.371 0.000 0.994 262 D CA 1.298 55.216 54.000 -0.136 0.000 0.932 262 D CB 0.322 41.106 40.800 -0.028 0.000 1.078 262 D HN 0.336 nan 8.370 nan 0.000 0.473 263 F N -1.242 118.815 119.950 0.179 0.000 2.643 263 F HA 0.327 4.825 4.527 -0.047 0.000 0.314 263 F C -0.878 174.488 175.800 -0.724 0.000 1.096 263 F CA -1.367 56.471 58.000 -0.270 0.000 0.953 263 F CB 1.721 40.393 39.000 -0.545 0.000 1.345 263 F HN -0.285 nan 8.300 nan 0.000 0.468 264 Y N 1.996 121.656 120.300 -1.067 0.000 2.385 264 Y HA 0.446 4.980 4.550 -0.028 0.000 0.341 264 Y C -1.195 174.502 175.900 -0.338 0.000 0.965 264 Y CA -1.032 56.560 58.100 -0.846 0.000 1.180 264 Y CB 0.137 37.802 38.460 -1.325 0.000 1.139 264 Y HN 0.363 nan 8.280 nan 0.000 0.502 265 Y N 5.759 125.859 120.300 -0.333 0.000 2.310 265 Y HA 0.309 4.847 4.550 -0.021 0.000 0.326 265 Y C 0.369 176.175 175.900 -0.156 0.000 1.151 265 Y CA -0.732 57.294 58.100 -0.124 0.000 1.195 265 Y CB 1.048 39.468 38.460 -0.067 0.000 1.210 265 Y HN 0.539 nan 8.280 nan 0.000 0.483 266 M N 1.827 121.562 119.600 0.225 0.000 2.233 266 M HA 0.339 4.798 4.480 -0.034 0.000 0.355 266 M C 1.206 177.633 176.300 0.211 0.000 1.191 266 M CA 0.062 55.483 55.300 0.202 0.000 1.101 266 M CB 1.113 33.746 32.600 0.055 0.000 1.592 266 M HN 0.962 nan 8.290 nan 0.000 0.461 267 G N 2.255 111.165 108.800 0.183 0.000 2.498 267 G HA2 -0.097 3.843 3.960 -0.034 0.000 0.219 267 G HA3 -0.097 3.843 3.960 -0.034 0.000 0.219 267 G C 0.997 176.101 174.900 0.339 0.000 1.119 267 G CA 0.804 46.050 45.100 0.243 0.000 0.766 267 G HN 0.862 nan 8.290 nan 0.000 0.552 268 A N -0.672 122.296 122.820 0.245 0.000 2.235 268 A HA 0.487 4.787 4.320 -0.034 0.000 0.208 268 A C 0.385 178.176 177.584 0.344 0.000 1.172 268 A CA 0.061 52.224 52.037 0.210 0.000 0.786 268 A CB -0.200 18.858 19.000 0.096 0.000 0.804 268 A HN 0.448 nan 8.150 nan 0.000 0.479 269 F N 0.276 120.376 119.950 0.250 0.000 3.395 269 F HA 0.436 4.943 4.527 -0.034 0.000 0.382 269 F C -1.320 174.655 175.800 0.293 0.000 1.264 269 F CA -1.519 56.628 58.000 0.245 0.000 1.277 269 F CB 0.741 39.946 39.000 0.342 0.000 1.780 269 F HN 0.182 nan 8.300 nan 0.000 0.691 270 F N 2.851 122.995 119.950 0.324 0.000 2.664 270 F HA 1.044 5.550 4.527 -0.035 0.000 0.317 270 F C -0.315 175.145 175.800 -0.567 0.000 1.108 270 F CA -0.634 57.236 58.000 -0.217 0.000 0.957 270 F CB 1.656 40.524 39.000 -0.221 0.000 1.365 270 F HN 0.490 nan 8.300 nan 0.000 0.475 271 G N -0.949 107.189 108.800 -1.103 0.000 2.335 271 G HA2 0.659 4.599 3.960 -0.034 0.000 0.291 271 G HA3 0.659 4.599 3.960 -0.034 0.000 0.291 271 G C -0.797 173.737 174.900 -0.609 0.000 1.261 271 G CA 0.068 44.682 45.100 -0.810 0.000 0.871 271 G HN 2.126 nan 8.290 nan 0.000 0.491 272 G N -1.315 107.447 108.800 -0.063 0.000 2.339 272 G HA2 0.582 4.521 3.960 -0.034 0.000 0.275 272 G HA3 0.582 4.521 3.960 -0.034 0.000 0.275 272 G C 0.130 175.207 174.900 0.295 0.000 1.323 272 G CA 0.753 45.974 45.100 0.202 0.000 0.927 272 G HN 2.196 nan 8.290 nan 0.000 0.486 273 S N -0.648 115.168 115.700 0.193 0.000 2.584 273 S HA 0.383 4.833 4.470 -0.034 0.000 0.270 273 S C 1.643 176.213 174.600 -0.050 0.000 1.346 273 S CA 0.277 58.436 58.200 -0.068 0.000 1.018 273 S CB 1.452 64.582 63.200 -0.117 0.000 0.899 273 S HN 1.440 nan 8.310 nan 0.000 0.542 274 V N 1.862 121.718 119.914 -0.097 0.000 2.287 274 V HA -0.240 3.860 4.120 -0.034 0.000 0.248 274 V C 2.937 179.021 176.094 -0.017 0.000 1.053 274 V CA 2.420 64.694 62.300 -0.043 0.000 1.027 274 V CB -1.349 30.468 31.823 -0.011 0.000 0.646 274 V HN 1.027 nan 8.190 nan 0.000 0.447 275 Q N -0.347 119.439 119.800 -0.024 0.000 2.061 275 Q HA -0.254 4.066 4.340 -0.034 0.000 0.204 275 Q C 2.260 178.254 176.000 -0.010 0.000 0.984 275 Q CA 1.962 57.759 55.803 -0.010 0.000 0.846 275 Q CB -0.075 28.658 28.738 -0.009 0.000 0.902 275 Q HN 0.602 nan 8.270 nan 0.000 0.421 276 E N -0.378 119.820 120.200 -0.004 0.000 2.152 276 E HA -0.094 4.236 4.350 -0.034 0.000 0.192 276 E C 2.122 178.699 176.600 -0.038 0.000 0.983 276 E CA 0.857 57.258 56.400 0.003 0.000 0.818 276 E CB 0.023 29.747 29.700 0.039 0.000 0.758 276 E HN 0.262 nan 8.360 nan 0.000 0.467 277 V N 1.399 121.293 119.914 -0.033 0.000 2.453 277 V HA -0.234 3.866 4.120 -0.034 0.000 0.247 277 V C 2.344 178.402 176.094 -0.059 0.000 1.048 277 V CA 1.534 63.810 62.300 -0.041 0.000 1.049 277 V CB -0.429 31.376 31.823 -0.030 0.000 0.672 277 V HN 0.225 nan 8.190 nan 0.000 0.457 278 Q N -0.412 119.367 119.800 -0.035 0.000 2.124 278 Q HA -0.181 4.138 4.340 -0.034 0.000 0.202 278 Q C 2.495 178.441 176.000 -0.091 0.000 0.977 278 Q CA 1.466 57.248 55.803 -0.035 0.000 0.850 278 Q CB -0.185 28.555 28.738 0.002 0.000 0.901 278 Q HN 0.563 nan 8.270 nan 0.000 0.429 279 R N 0.332 120.773 120.500 -0.098 0.000 2.081 279 R HA -0.127 4.193 4.340 -0.034 0.000 0.235 279 R C 2.366 178.475 176.300 -0.318 0.000 1.131 279 R CA 1.141 57.167 56.100 -0.123 0.000 0.960 279 R CB -0.368 29.906 30.300 -0.043 0.000 0.856 279 R HN 0.269 nan 8.270 nan 0.000 0.436 280 L N 0.784 121.702 121.223 -0.508 0.000 2.027 280 L HA -0.162 4.158 4.340 -0.034 0.000 0.206 280 L C 2.403 178.876 176.870 -0.662 0.000 1.074 280 L CA 2.015 56.199 54.840 -1.094 0.000 0.745 280 L CB -0.456 41.080 42.059 -0.873 0.000 0.898 280 L HN 0.310 nan 8.230 nan 0.000 0.433 281 T N -2.924 111.425 114.554 -0.341 0.000 2.857 281 T HA -0.218 4.112 4.350 -0.034 0.000 0.266 281 T C 2.012 176.615 174.700 -0.161 0.000 1.048 281 T CA 1.116 63.090 62.100 -0.210 0.000 1.139 281 T CB -0.438 68.376 68.868 -0.090 0.000 0.874 281 T HN 0.368 nan 8.240 nan 0.000 0.455 282 R N 1.357 121.769 120.500 -0.146 0.000 2.073 282 R HA 0.036 4.356 4.340 -0.034 0.000 0.234 282 R C 2.720 178.963 176.300 -0.095 0.000 1.134 282 R CA 1.433 57.482 56.100 -0.085 0.000 0.952 282 R CB -0.772 29.482 30.300 -0.076 0.000 0.850 282 R HN 0.480 nan 8.270 nan 0.000 0.433 283 A N 0.227 122.957 122.820 -0.150 0.000 1.902 283 A HA -0.164 4.136 4.320 -0.034 0.000 0.217 283 A C 2.461 179.993 177.584 -0.087 0.000 1.181 283 A CA 1.528 53.515 52.037 -0.084 0.000 0.623 283 A CB -0.864 18.136 19.000 -0.001 0.000 0.818 283 A HN 0.590 nan 8.150 nan 0.000 0.443 284 C N -1.748 117.455 119.300 -0.161 0.000 2.440 284 C HA -0.047 4.393 4.460 -0.034 0.000 0.278 284 C C 2.648 177.540 174.990 -0.164 0.000 1.295 284 C CA 1.230 60.165 59.018 -0.138 0.000 1.738 284 C CB -1.392 26.243 27.740 -0.175 0.000 1.987 284 C HN 0.831 nan 8.230 nan 0.000 0.492 285 H N 1.051 119.986 119.070 -0.224 0.000 2.321 285 H HA -0.107 4.428 4.556 -0.034 0.000 0.300 285 H C 2.205 177.413 175.328 -0.200 0.000 1.087 285 H CA 1.882 57.797 56.048 -0.223 0.000 1.319 285 H CB -0.423 29.216 29.762 -0.206 0.000 1.379 285 H HN 0.514 nan 8.280 nan 0.000 0.501 286 Q N -0.372 119.252 119.800 -0.293 0.000 2.084 286 Q HA -0.112 4.208 4.340 -0.034 0.000 0.202 286 Q C 2.515 178.382 176.000 -0.221 0.000 0.978 286 Q CA 1.301 56.922 55.803 -0.303 0.000 0.844 286 Q CB -0.179 28.455 28.738 -0.173 0.000 0.898 286 Q HN 0.605 nan 8.270 nan 0.000 0.426 287 A N 0.732 123.457 122.820 -0.158 0.000 1.933 287 A HA -0.168 4.132 4.320 -0.034 0.000 0.218 287 A C 2.043 179.512 177.584 -0.191 0.000 1.175 287 A CA 1.288 53.272 52.037 -0.089 0.000 0.628 287 A CB -0.452 18.588 19.000 0.066 0.000 0.814 287 A HN 0.285 nan 8.150 nan 0.000 0.444 288 M N -1.238 118.112 119.600 -0.416 0.000 2.175 288 M HA -0.113 4.347 4.480 -0.034 0.000 0.264 288 M C 2.325 178.498 176.300 -0.211 0.000 1.063 288 M CA 1.479 56.539 55.300 -0.399 0.000 1.119 288 M CB -0.413 31.948 32.600 -0.399 0.000 1.377 288 M HN 0.419 nan 8.290 nan 0.000 0.415 289 M N -0.660 118.790 119.600 -0.250 0.000 2.175 289 M HA -0.159 4.301 4.480 -0.034 0.000 0.264 289 M C 2.147 178.361 176.300 -0.144 0.000 1.063 289 M CA 1.149 56.317 55.300 -0.220 0.000 1.119 289 M CB -0.404 32.010 32.600 -0.311 0.000 1.377 289 M HN 0.114 nan 8.290 nan 0.000 0.415 290 V N 0.517 120.360 119.914 -0.120 0.000 2.295 290 V HA -0.288 3.812 4.120 -0.034 0.000 0.246 290 V C 1.729 177.803 176.094 -0.034 0.000 1.049 290 V CA 2.037 64.297 62.300 -0.065 0.000 1.024 290 V CB -0.727 31.072 31.823 -0.041 0.000 0.648 290 V HN 0.379 nan 8.190 nan 0.000 0.447 291 D N -0.450 119.946 120.400 -0.006 0.000 2.123 291 D HA -0.191 4.429 4.640 -0.034 0.000 0.196 291 D C 2.385 178.686 176.300 0.002 0.000 0.992 291 D CA 1.322 55.342 54.000 0.033 0.000 0.833 291 D CB -0.228 40.641 40.800 0.114 0.000 0.954 291 D HN 0.513 nan 8.370 nan 0.000 0.455 292 Q N -0.093 119.682 119.800 -0.042 0.000 2.050 292 Q HA -0.095 4.225 4.340 -0.034 0.000 0.202 292 Q C 2.246 178.208 176.000 -0.064 0.000 0.980 292 Q CA 1.376 57.135 55.803 -0.074 0.000 0.840 292 Q CB -0.172 28.482 28.738 -0.140 0.000 0.898 292 Q HN 0.252 nan 8.270 nan 0.000 0.424 293 A N 1.476 124.257 122.820 -0.064 0.000 1.940 293 A HA -0.200 4.100 4.320 -0.034 0.000 0.219 293 A C 1.408 178.973 177.584 -0.032 0.000 1.176 293 A CA 1.647 53.653 52.037 -0.052 0.000 0.631 293 A CB -0.607 18.360 19.000 -0.055 0.000 0.814 293 A HN 0.431 nan 8.150 nan 0.000 0.446 294 N N -0.787 117.900 118.700 -0.022 0.000 2.383 294 N HA 0.286 5.006 4.740 -0.034 0.000 0.192 294 N C 0.742 176.253 175.510 0.001 0.000 1.141 294 N CA 0.271 53.315 53.050 -0.010 0.000 0.851 294 N CB 0.084 38.567 38.487 -0.006 0.000 0.976 294 N HN 0.585 nan 8.380 nan 0.000 0.465 295 G N 1.876 110.678 108.800 0.004 0.000 2.295 295 G HA2 -0.280 3.660 3.960 -0.034 0.000 0.287 295 G HA3 -0.280 3.660 3.960 -0.034 0.000 0.287 295 G C -0.217 174.712 174.900 0.048 0.000 1.055 295 G CA 0.246 45.361 45.100 0.025 0.000 0.922 295 G HN 0.425 nan 8.290 nan 0.000 0.503 296 I N -1.099 119.505 120.570 0.057 0.000 2.619 296 I HA 0.703 4.853 4.170 -0.034 0.000 0.292 296 I C -1.022 175.167 176.117 0.120 0.000 1.100 296 I CA -1.333 60.012 61.300 0.074 0.000 1.043 296 I CB 2.015 40.041 38.000 0.045 0.000 1.239 296 I HN 0.078 nan 8.210 nan 0.000 0.420 297 E N 6.067 126.356 120.200 0.149 0.000 2.191 297 E HA 0.657 4.987 4.350 -0.034 0.000 0.263 297 E C -0.752 175.905 176.600 0.094 0.000 0.881 297 E CA -0.548 55.977 56.400 0.209 0.000 0.757 297 E CB 1.823 31.751 29.700 0.380 0.000 1.147 297 E HN 0.694 nan 8.360 nan 0.000 0.414 298 A N 3.756 126.642 122.820 0.111 0.000 2.520 298 A HA 0.039 4.339 4.320 -0.034 0.000 0.235 298 A C 1.410 178.879 177.584 -0.191 0.000 1.065 298 A CA 0.352 52.383 52.037 -0.011 0.000 0.764 298 A CB 0.521 19.505 19.000 -0.027 0.000 1.002 298 A HN 0.845 nan 8.150 nan 0.000 0.502 299 V N 1.654 121.441 119.914 -0.212 0.000 2.380 299 V HA -0.202 3.898 4.120 -0.034 0.000 0.251 299 V C 1.073 176.661 176.094 -0.844 0.000 1.063 299 V CA 2.127 64.152 62.300 -0.459 0.000 1.055 299 V CB -0.394 31.242 31.823 -0.311 0.000 0.657 299 V HN 0.859 nan 8.190 nan 0.000 0.455 300 W N -0.198 120.979 121.300 -0.206 0.000 2.357 300 W HA 0.425 5.067 4.660 -0.031 0.000 0.386 300 W C 1.004 177.508 176.519 -0.025 0.000 0.889 300 W CA -0.117 57.148 57.345 -0.132 0.000 2.425 300 W CB 0.049 29.573 29.460 0.107 0.000 1.244 300 W HN 0.410 nan 8.180 nan 0.000 0.646 301 H N -0.353 118.871 119.070 0.256 0.000 1.452 301 H HA -0.297 4.239 4.556 -0.033 0.000 0.090 301 H C 1.462 176.967 175.328 0.296 0.000 0.642 301 H CA 1.619 57.817 56.048 0.250 0.000 1.901 301 H CB -1.668 28.219 29.762 0.208 0.000 2.257 301 H HN 0.241 nan 8.280 nan 0.000 0.961 302 D N 1.328 121.939 120.400 0.353 0.000 2.310 302 D HA -0.096 4.524 4.640 -0.034 0.000 0.212 302 D C 1.614 178.017 176.300 0.172 0.000 0.965 302 D CA 1.751 55.885 54.000 0.223 0.000 0.879 302 D CB -0.506 40.333 40.800 0.065 0.000 0.921 302 D HN 0.680 nan 8.370 nan 0.000 0.510 303 E N 0.296 120.623 120.200 0.212 0.000 2.106 303 E HA -0.143 4.187 4.350 -0.034 0.000 0.192 303 E C 1.550 178.215 176.600 0.108 0.000 0.984 303 E CA 1.016 57.501 56.400 0.142 0.000 0.806 303 E CB 0.064 29.896 29.700 0.220 0.000 0.750 303 E HN 0.188 nan 8.360 nan 0.000 0.458 304 S N -0.207 115.596 115.700 0.173 0.000 2.368 304 S HA -0.155 4.295 4.470 -0.034 0.000 0.225 304 S C 1.595 176.135 174.600 -0.100 0.000 1.030 304 S CA 1.397 59.636 58.200 0.064 0.000 0.999 304 S CB -0.393 62.814 63.200 0.012 0.000 0.844 304 S HN 0.462 nan 8.310 nan 0.000 0.459 305 H N 0.812 119.901 119.070 0.033 0.000 2.357 305 H HA 0.029 4.566 4.556 -0.032 0.000 0.301 305 H C 2.088 177.385 175.328 -0.051 0.000 1.082 305 H CA 1.295 57.339 56.048 -0.007 0.000 1.342 305 H CB -0.352 29.401 29.762 -0.015 0.000 1.389 305 H HN 0.189 nan 8.280 nan 0.000 0.511 306 L N 0.714 121.926 121.223 -0.018 0.000 2.042 306 L HA -0.193 4.127 4.340 -0.034 0.000 0.210 306 L C 1.756 178.575 176.870 -0.085 0.000 1.076 306 L CA 1.704 56.443 54.840 -0.169 0.000 0.749 306 L CB -0.547 41.317 42.059 -0.325 0.000 0.893 306 L HN 0.263 nan 8.230 nan 0.000 0.432 307 N N -0.111 118.555 118.700 -0.057 0.000 2.120 307 N HA -0.237 4.483 4.740 -0.034 0.000 0.188 307 N C 1.867 177.328 175.510 -0.081 0.000 1.024 307 N CA 1.512 54.551 53.050 -0.017 0.000 0.852 307 N CB -0.118 38.344 38.487 -0.041 0.000 1.003 307 N HN 0.303 nan 8.380 nan 0.000 0.424 308 K N 0.837 121.174 120.400 -0.106 0.000 2.026 308 K HA -0.146 4.154 4.320 -0.034 0.000 0.208 308 K C 2.020 178.608 176.600 -0.021 0.000 1.048 308 K CA 1.071 57.289 56.287 -0.116 0.000 0.929 308 K CB -0.796 31.652 32.500 -0.087 0.000 0.713 308 K HN 0.179 nan 8.250 nan 0.000 0.439 309 Y N 0.650 120.911 120.300 -0.065 0.000 2.145 309 Y HA -0.118 4.411 4.550 -0.035 0.000 0.286 309 Y C 1.569 177.477 175.900 0.013 0.000 1.145 309 Y CA 1.882 59.980 58.100 -0.003 0.000 1.148 309 Y CB -0.017 38.372 38.460 -0.119 0.000 0.981 309 Y HN 0.023 nan 8.280 nan 0.000 0.507 310 L N -0.538 120.702 121.223 0.030 0.000 2.376 310 L HA -0.126 4.194 4.340 -0.034 0.000 0.219 310 L C 2.152 178.966 176.870 -0.094 0.000 1.133 310 L CA 0.326 55.105 54.840 -0.102 0.000 0.816 310 L CB -0.409 41.421 42.059 -0.381 0.000 0.933 310 L HN 0.323 nan 8.230 nan 0.000 0.449 311 L N -0.191 120.985 121.223 -0.078 0.000 2.056 311 L HA -0.104 4.216 4.340 -0.034 0.000 0.207 311 L C 2.536 179.249 176.870 -0.263 0.000 1.078 311 L CA 1.710 56.468 54.840 -0.137 0.000 0.749 311 L CB -0.381 41.576 42.059 -0.170 0.000 0.901 311 L HN 0.091 nan 8.230 nan 0.000 0.433 312 R N -1.047 119.267 120.500 -0.310 0.000 2.254 312 R HA 0.160 4.480 4.340 -0.034 0.000 0.195 312 R C -0.149 175.675 176.300 -0.793 0.000 0.957 312 R CA 0.263 56.069 56.100 -0.491 0.000 1.024 312 R CB -0.493 29.514 30.300 -0.487 0.000 0.952 312 R HN 0.497 nan 8.270 nan 0.000 0.484 313 H N 0.511 119.279 119.070 -0.503 0.000 2.953 313 H HA 0.259 4.795 4.556 -0.034 0.000 0.290 313 H C -0.539 174.559 175.328 -0.384 0.000 1.113 313 H CA -0.703 55.056 56.048 -0.483 0.000 1.454 313 H CB 0.930 30.244 29.762 -0.747 0.000 1.525 313 H HN -0.384 nan 8.280 nan 0.000 0.505 314 K N 3.975 124.155 120.400 -0.367 0.000 2.412 314 K HA 0.131 4.431 4.320 -0.034 0.000 0.281 314 K C -2.323 174.175 176.600 -0.171 0.000 1.027 314 K CA -1.789 54.161 56.287 -0.562 0.000 0.989 314 K CB 0.335 32.050 32.500 -1.308 0.000 0.935 314 K HN 0.453 nan 8.250 nan 0.000 0.475 315 P HA 0.033 nan 4.420 nan 0.000 0.272 315 P C 0.498 178.024 177.300 0.376 0.000 1.223 315 P CA -0.098 63.114 63.100 0.185 0.000 0.784 315 P CB 0.450 32.243 31.700 0.154 0.000 0.923 316 T N -1.595 113.125 114.554 0.276 0.000 3.081 316 T HA 0.157 4.487 4.350 -0.034 0.000 0.255 316 T C 0.564 175.394 174.700 0.216 0.000 1.113 316 T CA 0.541 62.803 62.100 0.271 0.000 1.082 316 T CB 0.022 69.011 68.868 0.201 0.000 0.939 316 T HN 0.350 nan 8.240 nan 0.000 0.506 317 K N 0.261 120.781 120.400 0.199 0.000 2.508 317 K HA 0.681 4.981 4.320 -0.034 0.000 0.260 317 K C -1.859 174.809 176.600 0.113 0.000 0.949 317 K CA -0.898 55.442 56.287 0.090 0.000 0.834 317 K CB 3.202 35.672 32.500 -0.050 0.000 1.365 317 K HN -0.113 nan 8.250 nan 0.000 0.437 318 V N 3.065 122.983 119.914 0.007 0.000 2.540 318 V HA 0.400 4.500 4.120 -0.034 0.000 0.302 318 V C -0.453 175.492 176.094 -0.247 0.000 1.035 318 V CA -0.957 61.329 62.300 -0.025 0.000 0.873 318 V CB 1.524 33.319 31.823 -0.047 0.000 0.992 318 V HN 0.550 nan 8.190 nan 0.000 0.428 319 L N 3.859 124.893 121.223 -0.316 0.000 2.326 319 L HA 0.489 4.809 4.340 -0.034 0.000 0.278 319 L C 0.948 177.563 176.870 -0.426 0.000 1.092 319 L CA -0.133 54.383 54.840 -0.541 0.000 0.810 319 L CB 1.645 43.215 42.059 -0.814 0.000 1.153 319 L HN 0.844 nan 8.230 nan 0.000 0.439 320 S N 2.299 117.665 115.700 -0.557 0.000 2.608 320 S HA 0.233 4.683 4.470 -0.034 0.000 0.261 320 S C -1.929 172.442 174.600 -0.381 0.000 1.314 320 S CA -1.043 56.642 58.200 -0.858 0.000 0.992 320 S CB 0.682 62.766 63.200 -1.860 0.000 0.935 320 S HN 0.458 nan 8.310 nan 0.000 0.564 321 P HA 0.028 nan 4.420 nan 0.000 0.239 321 P C 0.701 177.972 177.300 -0.047 0.000 1.184 321 P CA 0.689 63.757 63.100 -0.053 0.000 0.760 321 P CB -0.165 31.548 31.700 0.023 0.000 0.884 322 E N -1.245 118.817 120.200 -0.229 0.000 2.171 322 E HA -0.213 4.117 4.350 -0.034 0.000 0.197 322 E C 0.917 177.378 176.600 -0.231 0.000 0.997 322 E CA 1.203 57.427 56.400 -0.294 0.000 0.810 322 E CB -0.550 28.935 29.700 -0.359 0.000 0.738 322 E HN 0.455 nan 8.360 nan 0.000 0.467 323 Y N -0.779 119.516 120.300 -0.008 0.000 2.511 323 Y HA 0.188 4.716 4.550 -0.037 0.000 0.279 323 Y C 0.234 176.363 175.900 0.382 0.000 1.157 323 Y CA 0.066 58.264 58.100 0.163 0.000 1.300 323 Y CB 0.729 39.150 38.460 -0.066 0.000 1.052 323 Y HN -0.054 nan 8.280 nan 0.000 0.529 324 L N 0.089 121.520 121.223 0.347 0.000 2.666 324 L HA 0.239 4.558 4.340 -0.034 0.000 0.258 324 L C -1.491 175.502 176.870 0.205 0.000 0.991 324 L CA -0.856 54.142 54.840 0.263 0.000 0.916 324 L CB 0.761 42.977 42.059 0.262 0.000 1.199 324 L HN 0.145 nan 8.230 nan 0.000 0.439 325 W N 3.642 124.863 121.300 -0.133 0.000 2.882 325 W HA 0.511 5.141 4.660 -0.050 0.000 0.345 325 W C -1.200 175.221 176.519 -0.164 0.000 1.125 325 W CA -0.549 56.708 57.345 -0.146 0.000 1.167 325 W CB 2.377 31.724 29.460 -0.190 0.000 1.431 325 W HN 0.432 nan 8.180 nan 0.000 0.543 326 D N 2.974 122.827 120.400 -0.912 0.000 2.389 326 D HA 0.076 4.695 4.640 -0.034 0.000 0.256 326 D C 0.541 176.517 176.300 -0.539 0.000 1.239 326 D CA -0.108 53.560 54.000 -0.554 0.000 0.925 326 D CB 1.588 42.108 40.800 -0.467 0.000 1.145 326 D HN 0.518 nan 8.370 nan 0.000 0.542 327 Q N 2.357 122.069 119.800 -0.147 0.000 2.167 327 Q HA -0.165 4.155 4.340 -0.034 0.000 0.202 327 Q C 1.584 177.602 176.000 0.030 0.000 0.970 327 Q CA 1.168 57.020 55.803 0.081 0.000 0.855 327 Q CB 0.364 29.191 28.738 0.148 0.000 0.911 327 Q HN 0.601 nan 8.270 nan 0.000 0.438 328 Q N -0.072 119.711 119.800 -0.028 0.000 2.084 328 Q HA -0.190 4.129 4.340 -0.034 0.000 0.202 328 Q C 1.979 177.959 176.000 -0.034 0.000 0.978 328 Q CA 1.332 57.128 55.803 -0.013 0.000 0.844 328 Q CB -0.018 28.708 28.738 -0.020 0.000 0.898 328 Q HN 0.410 nan 8.270 nan 0.000 0.426 329 L N -0.448 120.714 121.223 -0.102 0.000 2.179 329 L HA 0.049 4.369 4.340 -0.034 0.000 0.208 329 L C 1.321 178.124 176.870 -0.112 0.000 1.096 329 L CA 1.396 56.166 54.840 -0.117 0.000 0.779 329 L CB 0.284 42.238 42.059 -0.175 0.000 0.922 329 L HN 0.279 nan 8.230 nan 0.000 0.443 330 L N -1.820 119.318 121.223 -0.142 0.000 3.086 330 L HA 0.479 4.799 4.340 -0.034 0.000 0.274 330 L C 1.161 178.187 176.870 0.261 0.000 1.184 330 L CA 0.123 54.929 54.840 -0.056 0.000 1.002 330 L CB 0.120 41.910 42.059 -0.448 0.000 1.383 330 L HN 0.309 nan 8.230 nan 0.000 0.582 331 G N 0.709 109.670 108.800 0.268 0.000 2.528 331 G HA2 -0.336 3.604 3.960 -0.034 0.000 0.262 331 G HA3 -0.336 3.604 3.960 -0.034 0.000 0.262 331 G C -1.098 174.158 174.900 0.593 0.000 1.200 331 G CA 0.174 45.495 45.100 0.369 0.000 0.951 331 G HN 0.172 nan 8.290 nan 0.000 0.566 332 W N 2.742 124.187 121.300 0.243 0.000 2.330 332 W HA 0.586 5.222 4.660 -0.040 0.000 0.286 332 W C -2.286 174.254 176.519 0.036 0.000 1.019 332 W CA -2.292 55.112 57.345 0.098 0.000 1.485 332 W CB -0.267 29.216 29.460 0.039 0.000 1.457 332 W HN 0.586 nan 8.180 nan 0.000 0.359 333 P HA 0.275 nan 4.420 nan 0.000 0.272 333 P C 0.809 178.210 177.300 0.169 0.000 1.230 333 P CA 0.206 63.449 63.100 0.238 0.000 0.788 333 P CB 0.937 32.791 31.700 0.257 0.000 0.949 334 A N 1.513 124.382 122.820 0.082 0.000 2.019 334 A HA -0.135 4.165 4.320 -0.034 0.000 0.219 334 A C 2.023 179.620 177.584 0.022 0.000 1.164 334 A CA 1.536 53.583 52.037 0.016 0.000 0.644 334 A CB -1.286 17.708 19.000 -0.010 0.000 0.805 334 A HN 0.446 nan 8.150 nan 0.000 0.449 335 V N -0.134 119.802 119.914 0.036 0.000 2.867 335 V HA 0.008 4.107 4.120 -0.034 0.000 0.260 335 V C 0.645 176.754 176.094 0.025 0.000 1.099 335 V CA 0.970 63.263 62.300 -0.013 0.000 1.122 335 V CB -0.415 31.412 31.823 0.005 0.000 0.708 335 V HN 0.453 nan 8.190 nan 0.000 0.490 336 L N 0.933 122.180 121.223 0.039 0.000 2.270 336 L HA 0.407 4.727 4.340 -0.034 0.000 0.286 336 L C 1.372 178.361 176.870 0.198 0.000 1.059 336 L CA -0.177 54.673 54.840 0.016 0.000 0.839 336 L CB 0.882 42.735 42.059 -0.343 0.000 1.221 336 L HN 0.124 nan 8.230 nan 0.000 0.431 337 R N 1.498 122.084 120.500 0.143 0.000 2.153 337 R HA 0.086 4.406 4.340 -0.034 0.000 0.218 337 R C 0.002 176.430 176.300 0.213 0.000 1.072 337 R CA 0.786 56.980 56.100 0.156 0.000 0.990 337 R CB 0.216 30.555 30.300 0.066 0.000 0.889 337 R HN 0.506 nan 8.270 nan 0.000 0.452 338 K N 0.681 121.136 120.400 0.091 0.000 2.469 338 K HA 0.405 4.705 4.320 -0.034 0.000 0.254 338 K C -1.153 175.283 176.600 -0.273 0.000 0.939 338 K CA -0.592 55.689 56.287 -0.011 0.000 0.812 338 K CB 2.568 35.048 32.500 -0.034 0.000 1.301 338 K HN -0.113 nan 8.250 nan 0.000 0.433 339 L N 3.690 124.651 121.223 -0.437 0.000 2.295 339 L HA 0.437 4.757 4.340 -0.034 0.000 0.281 339 L C 0.957 177.648 176.870 -0.299 0.000 1.018 339 L CA -0.446 54.079 54.840 -0.525 0.000 0.841 339 L CB 1.120 42.704 42.059 -0.792 0.000 1.218 339 L HN 0.547 nan 8.230 nan 0.000 0.424 340 R N 2.566 122.928 120.500 -0.229 0.000 2.128 340 R HA 0.200 4.520 4.340 -0.034 0.000 0.211 340 R C -0.156 176.165 176.300 0.035 0.000 1.067 340 R CA 0.737 56.756 56.100 -0.135 0.000 1.010 340 R CB 0.571 30.713 30.300 -0.263 0.000 0.922 340 R HN 0.369 nan 8.270 nan 0.000 0.457 341 F N 1.767 121.614 119.950 -0.172 0.000 2.730 341 F HA 0.266 4.772 4.527 -0.034 0.000 0.335 341 F C -1.118 174.592 175.800 -0.150 0.000 1.212 341 F CA -0.719 57.118 58.000 -0.271 0.000 1.016 341 F CB 1.799 40.632 39.000 -0.278 0.000 1.290 341 F HN -0.126 nan 8.300 nan 0.000 0.495 342 T N 2.527 116.828 114.554 -0.420 0.000 2.906 342 T HA 0.806 5.135 4.350 -0.034 0.000 0.295 342 T C -0.287 174.192 174.700 -0.368 0.000 1.061 342 T CA -0.851 61.074 62.100 -0.292 0.000 1.000 342 T CB 1.695 70.486 68.868 -0.129 0.000 1.103 342 T HN 0.821 nan 8.240 nan 0.000 0.486 343 A N 1.763 124.408 122.820 -0.291 0.000 2.498 343 A HA 0.536 4.836 4.320 -0.034 0.000 0.239 343 A C 0.359 177.854 177.584 -0.149 0.000 1.068 343 A CA -0.507 51.380 52.037 -0.251 0.000 0.766 343 A CB -0.139 18.731 19.000 -0.218 0.000 1.003 343 A HN 0.901 nan 8.150 nan 0.000 0.497 344 V N 5.733 125.582 119.914 -0.109 0.000 2.432 344 V HA 0.194 4.294 4.120 -0.034 0.000 0.271 344 V C -1.443 174.678 176.094 0.045 0.000 1.046 344 V CA -0.895 61.418 62.300 0.021 0.000 0.945 344 V CB 0.397 32.321 31.823 0.167 0.000 0.992 344 V HN 0.924 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 63.119 63.100 0.032 0.000 0.800 345 P CB 0.000 31.719 31.700 0.032 0.000 0.726