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 3nxh_1_A DATA FIRST_RESID 73 DATA SEQUENCE KKKPFSILFX GIEDYATKGQ KGRSDSLIVV TLDPKNKTXK XLSIPRDTRV DATA SEQUENCE QLAXXXXXSK TKINAAYSKG GKDETVETVE NFLQIPIDKY VTVDFDGFKD DATA SEQUENCE VINEVGGIDV DVPXXXXXXX XXXXXXXXXX XXXEXHLNGE EALAYAXXXX DATA SEQUENCE XXXXXDFGRN DRQKQILNAL IDRXSXXXXX XXXDKIAEKA SENVETNIRI DATA SEQUENCE TEGLALQQIY SGFTSKKIDT LSITGSDLYL GPNNTYYFEP DATNLEKVRK DATA SEQUENCE TLQEHLDYT 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 73 K HA 0.000 nan 4.320 nan 0.000 0.191 73 K C 0.000 176.601 176.600 0.002 0.000 0.988 73 K CA 0.000 56.277 56.287 -0.016 0.000 0.838 73 K CB 0.000 32.488 32.500 -0.021 0.000 1.064 74 K N 1.762 122.175 120.400 0.021 0.000 2.699 74 K HA 0.172 4.492 4.320 -0.000 0.000 0.210 74 K C -0.389 176.251 176.600 0.068 0.000 1.076 74 K CA -0.459 55.858 56.287 0.051 0.000 1.109 74 K CB 0.710 33.230 32.500 0.032 0.000 0.862 74 K HN 0.384 nan 8.250 nan 0.000 0.470 75 K N 2.487 122.926 120.400 0.064 0.000 2.326 75 K HA 0.123 4.443 4.320 -0.000 0.000 0.275 75 K C -2.458 174.236 176.600 0.156 0.000 1.018 75 K CA -1.560 54.775 56.287 0.079 0.000 0.962 75 K CB 0.505 33.040 32.500 0.059 0.000 0.953 75 K HN -0.173 nan 8.250 nan 0.000 0.475 76 P HA 0.126 nan 4.420 nan 0.000 0.272 76 P C -1.062 176.372 177.300 0.224 0.000 1.230 76 P CA -0.077 63.079 63.100 0.093 0.000 0.788 76 P CB 0.241 31.879 31.700 -0.104 0.000 0.949 77 F N -2.411 117.514 119.950 -0.042 0.000 2.779 77 F HA 0.699 5.226 4.527 0.000 0.000 0.316 77 F C -1.273 174.512 175.800 -0.024 0.000 1.164 77 F CA -1.062 56.917 58.000 -0.034 0.000 0.924 77 F CB 0.708 39.693 39.000 -0.025 0.000 1.348 77 F HN 0.316 nan 8.300 nan 0.000 0.467 78 S N 0.914 116.581 115.700 -0.055 0.000 2.607 78 S HA 0.883 5.353 4.470 -0.000 0.000 0.303 78 S C -1.129 173.431 174.600 -0.068 0.000 1.086 78 S CA -0.719 57.399 58.200 -0.135 0.000 0.995 78 S CB 1.993 65.163 63.200 -0.049 0.000 1.084 78 S HN 0.735 nan 8.310 nan 0.000 0.507 79 I N 1.656 122.151 120.570 -0.126 0.000 2.499 79 I HA 0.345 4.515 4.170 -0.000 0.000 0.288 79 I C -1.439 174.562 176.117 -0.192 0.000 1.048 79 I CA -0.857 60.335 61.300 -0.180 0.000 1.062 79 I CB 2.027 39.822 38.000 -0.342 0.000 1.238 79 I HN 0.535 nan 8.210 nan 0.000 0.426 80 L N 7.349 128.479 121.223 -0.156 0.000 2.255 80 L HA 0.557 4.897 4.340 -0.000 0.000 0.289 80 L C -0.963 175.818 176.870 -0.148 0.000 1.046 80 L CA 0.316 55.119 54.840 -0.062 0.000 0.816 80 L CB 0.130 42.214 42.059 0.042 0.000 1.197 80 L HN 0.268 nan 8.230 nan 0.000 0.427 84 I N 0.760 121.196 120.570 -0.224 0.000 3.217 84 I HA 0.923 5.093 4.170 -0.000 0.000 0.308 84 I C 1.036 176.946 176.117 -0.345 0.000 1.091 84 I CA -0.350 60.746 61.300 -0.341 0.000 1.013 84 I CB 1.411 39.168 38.000 -0.406 0.000 1.250 84 I HN 0.852 nan 8.210 nan 0.000 0.496 85 E N -0.555 119.361 120.200 -0.472 0.000 2.434 85 E HA 0.230 4.580 4.350 -0.000 0.000 0.207 85 E C 1.083 177.408 176.600 -0.459 0.000 0.929 85 E CA 0.961 56.924 56.400 -0.729 0.000 1.001 85 E CB 0.111 29.191 29.700 -1.034 0.000 1.016 85 E HN 0.838 nan 8.360 nan 0.000 0.502 86 D N 0.578 120.778 120.400 -0.332 0.000 2.541 86 D HA 0.163 4.803 4.640 -0.000 0.000 0.261 86 D C 0.898 177.138 176.300 -0.100 0.000 1.415 86 D CA 0.982 54.882 54.000 -0.167 0.000 1.059 86 D CB -0.863 39.912 40.800 -0.042 0.000 0.971 86 D HN 0.337 nan 8.370 nan 0.000 0.308 87 Y N -2.009 118.335 120.300 0.073 0.000 4.866 87 Y HA -0.193 4.357 4.550 -0.000 0.000 0.282 87 Y C 1.408 177.347 175.900 0.066 0.000 0.899 87 Y CA 0.323 58.480 58.100 0.094 0.000 1.720 87 Y CB -1.217 37.287 38.460 0.074 0.000 1.107 87 Y HN 0.552 nan 8.280 nan 0.000 0.460 88 A N 0.564 123.488 122.820 0.173 0.000 2.606 88 A HA 0.590 4.910 4.320 -0.000 0.000 0.290 88 A C 0.825 178.449 177.584 0.066 0.000 1.174 88 A CA 0.723 52.819 52.037 0.098 0.000 0.958 88 A CB -0.392 18.648 19.000 0.066 0.000 1.194 88 A HN 0.410 nan 8.150 nan 0.000 0.526 89 T N -0.995 113.617 114.554 0.096 0.000 2.930 89 T HA 0.504 4.854 4.350 -0.000 0.000 0.306 89 T C 0.800 175.520 174.700 0.034 0.000 1.045 89 T CA 0.964 63.111 62.100 0.078 0.000 1.134 89 T CB 0.406 69.379 68.868 0.175 0.000 0.961 89 T HN 0.773 nan 8.240 nan 0.000 0.545 90 K N 1.908 122.318 120.400 0.016 0.000 2.834 90 K HA 0.694 5.014 4.320 -0.000 0.000 0.226 90 K C 1.504 178.101 176.600 -0.005 0.000 1.764 90 K CA 0.844 57.131 56.287 -0.001 0.000 1.093 90 K CB -0.621 31.879 32.500 0.000 0.000 2.090 90 K HN 1.133 nan 8.250 nan 0.000 0.450 91 G N -0.188 108.610 108.800 -0.003 0.000 2.514 91 G HA2 0.359 4.319 3.960 -0.000 0.000 0.245 91 G HA3 0.359 4.319 3.960 -0.000 0.000 0.245 91 G C 1.317 176.216 174.900 -0.002 0.000 1.488 91 G CA 1.216 46.313 45.100 -0.004 0.000 1.063 91 G HN 0.958 nan 8.290 nan 0.000 0.557 92 Q N -1.766 118.032 119.800 -0.003 0.000 2.541 92 Q HA 0.257 4.597 4.340 -0.000 0.000 0.215 92 Q C 1.913 177.909 176.000 -0.006 0.000 0.977 92 Q CA 2.030 57.831 55.803 -0.003 0.000 0.934 92 Q CB -1.022 27.713 28.738 -0.004 0.000 0.988 92 Q HN 0.934 nan 8.270 nan 0.000 0.521 93 K N -0.399 119.997 120.400 -0.007 0.000 2.373 93 K HA 0.475 4.795 4.320 -0.000 0.000 0.202 93 K C 1.954 178.545 176.600 -0.016 0.000 1.025 93 K CA 0.609 56.885 56.287 -0.018 0.000 1.115 93 K CB -0.175 32.310 32.500 -0.024 0.000 0.858 93 K HN 0.548 nan 8.250 nan 0.000 0.525 94 G N 0.516 109.327 108.800 0.018 0.000 2.572 94 G HA2 0.244 4.204 3.960 -0.000 0.000 0.216 94 G HA3 0.244 4.204 3.960 -0.000 0.000 0.216 94 G C 1.231 176.184 174.900 0.087 0.000 1.133 94 G CA 0.527 45.668 45.100 0.068 0.000 0.791 94 G HN 0.873 nan 8.290 nan 0.000 0.538 95 R N 0.884 121.407 120.500 0.037 0.000 2.655 95 R HA 0.308 4.648 4.340 -0.000 0.000 0.266 95 R C 1.078 177.328 176.300 -0.083 0.000 0.981 95 R CA 0.655 56.764 56.100 0.015 0.000 1.098 95 R CB -0.877 29.409 30.300 -0.024 0.000 0.928 95 R HN 0.829 nan 8.270 nan 0.000 0.425 96 S N -0.602 115.029 115.700 -0.114 0.000 2.592 96 S HA 0.458 4.928 4.470 -0.000 0.000 0.271 96 S C 1.106 175.621 174.600 -0.142 0.000 1.326 96 S CA 0.016 58.087 58.200 -0.213 0.000 1.024 96 S CB 1.491 64.561 63.200 -0.215 0.000 0.921 96 S HN 0.984 nan 8.310 nan 0.000 0.527 97 D N 1.093 121.408 120.400 -0.142 0.000 2.431 97 D HA 0.302 4.942 4.640 -0.000 0.000 0.235 97 D C 0.754 177.005 176.300 -0.081 0.000 0.980 97 D CA 0.373 54.316 54.000 -0.094 0.000 0.912 97 D CB -0.023 40.740 40.800 -0.063 0.000 1.056 97 D HN 0.584 nan 8.370 nan 0.000 0.494 98 S N -0.902 114.749 115.700 -0.082 0.000 2.473 98 S HA 0.709 5.179 4.470 -0.000 0.000 0.307 98 S C -1.041 173.541 174.600 -0.030 0.000 1.094 98 S CA -0.352 57.813 58.200 -0.058 0.000 1.070 98 S CB 1.126 64.288 63.200 -0.063 0.000 1.019 98 S HN 0.379 nan 8.310 nan 0.000 0.480 99 L N 5.126 126.343 121.223 -0.010 0.000 2.377 99 L HA 0.596 4.935 4.340 -0.000 0.000 0.270 99 L C -1.123 175.784 176.870 0.062 0.000 0.991 99 L CA -0.298 54.561 54.840 0.032 0.000 0.851 99 L CB 1.125 43.193 42.059 0.016 0.000 1.218 99 L HN 0.505 nan 8.230 nan 0.000 0.420 100 I N 3.363 124.006 120.570 0.120 0.000 2.433 100 I HA 0.471 4.641 4.170 -0.000 0.000 0.292 100 I C -0.394 175.861 176.117 0.230 0.000 1.001 100 I CA -0.951 60.438 61.300 0.148 0.000 1.119 100 I CB 2.345 40.413 38.000 0.113 0.000 1.289 100 I HN 0.141 nan 8.210 nan 0.000 0.438 101 V N 6.863 126.875 119.914 0.164 0.000 2.398 101 V HA 0.408 4.528 4.120 -0.000 0.000 0.286 101 V C -0.030 176.144 176.094 0.132 0.000 1.026 101 V CA -0.664 61.722 62.300 0.144 0.000 0.868 101 V CB 1.917 33.798 31.823 0.096 0.000 0.982 101 V HN 0.412 nan 8.190 nan 0.000 0.443 102 V N 4.281 124.283 119.914 0.146 0.000 2.513 102 V HA 0.602 4.722 4.120 -0.000 0.000 0.299 102 V C 0.290 176.370 176.094 -0.024 0.000 1.035 102 V CA -0.396 61.951 62.300 0.079 0.000 0.889 102 V CB 2.416 34.329 31.823 0.150 0.000 0.988 102 V HN 1.025 nan 8.190 nan 0.000 0.440 103 T N 3.400 117.952 114.554 -0.002 0.000 2.823 103 T HA 0.835 5.185 4.350 -0.000 0.000 0.279 103 T C -0.921 173.796 174.700 0.028 0.000 0.998 103 T CA -0.652 61.448 62.100 -0.000 0.000 0.994 103 T CB 1.375 70.373 68.868 0.217 0.000 0.960 103 T HN 0.217 nan 8.240 nan 0.000 0.448 104 L N 2.473 123.540 121.223 -0.260 0.000 2.362 104 L HA 0.629 4.969 4.340 -0.000 0.000 0.271 104 L C -0.351 176.428 176.870 -0.152 0.000 1.002 104 L CA -0.513 54.229 54.840 -0.163 0.000 0.818 104 L CB 1.949 43.781 42.059 -0.379 0.000 1.298 104 L HN 0.730 nan 8.230 nan 0.000 0.420 105 D N 2.815 123.227 120.400 0.020 0.000 2.412 105 D HA 0.345 4.985 4.640 -0.000 0.000 0.276 105 D C -2.137 174.235 176.300 0.120 0.000 1.196 105 D CA -1.964 52.020 54.000 -0.027 0.000 0.905 105 D CB 1.600 42.295 40.800 -0.175 0.000 1.081 105 D HN 0.090 nan 8.370 nan 0.000 0.502 106 P HA -0.206 nan 4.420 nan 0.000 0.212 106 P C 1.373 178.646 177.300 -0.046 0.000 1.178 106 P CA 1.393 64.542 63.100 0.082 0.000 0.915 106 P CB 0.220 32.028 31.700 0.180 0.000 0.788 107 K N -0.486 119.915 120.400 0.001 0.000 2.227 107 K HA -0.242 4.078 4.320 -0.000 0.000 0.208 107 K C 0.793 177.374 176.600 -0.031 0.000 1.045 107 K CA 2.199 58.477 56.287 -0.014 0.000 0.931 107 K CB -0.564 31.939 32.500 0.005 0.000 0.721 107 K HN 0.161 nan 8.250 nan 0.000 0.469 108 N N -0.451 118.235 118.700 -0.024 0.000 2.200 108 N HA 0.086 4.826 4.740 -0.000 0.000 0.224 108 N C -0.980 174.509 175.510 -0.035 0.000 1.179 108 N CA -0.229 52.815 53.050 -0.011 0.000 0.877 108 N CB 0.818 39.326 38.487 0.034 0.000 1.072 108 N HN 0.016 nan 8.380 nan 0.000 0.519 109 K N 0.789 121.097 120.400 -0.154 0.000 3.213 109 K HA -0.181 4.139 4.320 -0.000 0.000 0.266 109 K C -0.443 176.180 176.600 0.038 0.000 0.911 109 K CA 0.911 57.008 56.287 -0.317 0.000 0.684 109 K CB -1.799 30.539 32.500 -0.270 0.000 1.402 109 K HN 0.461 nan 8.250 nan 0.000 0.465 115 S N 4.099 119.830 115.700 0.052 0.000 2.454 115 S HA 0.822 5.292 4.470 -0.000 0.000 0.306 115 S C -0.728 173.906 174.600 0.056 0.000 1.100 115 S CA -0.519 57.704 58.200 0.039 0.000 1.087 115 S CB 0.681 63.883 63.200 0.003 0.000 1.019 115 S HN 0.466 nan 8.310 nan 0.000 0.480 116 I N 5.386 125.985 120.570 0.047 0.000 2.355 116 I HA 0.344 4.513 4.170 -0.000 0.000 0.288 116 I C -2.456 173.645 176.117 -0.028 0.000 0.999 116 I CA -2.558 58.769 61.300 0.045 0.000 1.163 116 I CB 1.693 39.719 38.000 0.043 0.000 1.316 116 I HN 0.342 nan 8.210 nan 0.000 0.454 117 P HA 0.104 nan 4.420 nan 0.000 0.271 117 P C 0.614 177.852 177.300 -0.102 0.000 1.226 117 P CA -0.424 62.590 63.100 -0.144 0.000 0.765 117 P CB 0.521 32.006 31.700 -0.359 0.000 0.835 118 R N 2.854 123.295 120.500 -0.097 0.000 2.154 118 R HA -0.185 4.155 4.340 -0.000 0.000 0.248 118 R C 0.188 176.425 176.300 -0.105 0.000 1.155 118 R CA 1.712 57.758 56.100 -0.091 0.000 0.979 118 R CB -0.710 29.541 30.300 -0.081 0.000 0.869 118 R HN 0.366 nan 8.270 nan 0.000 0.452 119 D N 0.914 121.244 120.400 -0.117 0.000 2.342 119 D HA 0.055 4.695 4.640 -0.000 0.000 0.221 119 D C -0.217 176.030 176.300 -0.088 0.000 1.101 119 D CA 0.218 54.105 54.000 -0.189 0.000 0.837 119 D CB 0.468 41.044 40.800 -0.374 0.000 0.938 119 D HN 0.205 nan 8.370 nan 0.000 0.508 120 T N 1.283 115.831 114.554 -0.009 0.000 2.946 120 T HA -0.026 4.324 4.350 -0.000 0.000 0.311 120 T C 0.710 175.387 174.700 -0.038 0.000 1.063 120 T CA 0.036 62.166 62.100 0.049 0.000 1.139 120 T CB 1.252 70.080 68.868 -0.066 0.000 0.994 120 T HN 0.047 nan 8.240 nan 0.000 0.547 121 R N 2.425 122.915 120.500 -0.016 0.000 2.196 121 R HA 0.486 4.826 4.340 -0.000 0.000 0.340 121 R C -0.521 175.750 176.300 -0.049 0.000 1.043 121 R CA -0.490 55.610 56.100 -0.000 0.000 0.883 121 R CB 0.037 30.314 30.300 -0.038 0.000 1.078 121 R HN 0.580 nan 8.270 nan 0.000 0.462 122 V N 1.093 120.971 119.914 -0.059 0.000 3.040 122 V HA 0.478 4.598 4.120 -0.000 0.000 0.312 122 V C -0.853 175.240 176.094 -0.003 0.000 1.115 122 V CA -1.291 60.986 62.300 -0.037 0.000 0.998 122 V CB 2.112 33.851 31.823 -0.140 0.000 1.042 122 V HN 0.639 nan 8.190 nan 0.000 0.433 123 Q N 2.190 122.011 119.800 0.034 0.000 2.286 123 Q HA 0.467 4.807 4.340 -0.000 0.000 0.267 123 Q C -0.622 175.393 176.000 0.026 0.000 1.028 123 Q CA -0.004 55.815 55.803 0.027 0.000 0.901 123 Q CB 0.921 29.682 28.738 0.039 0.000 1.183 123 Q HN 0.620 nan 8.270 nan 0.000 0.392 124 L N 2.192 123.423 121.223 0.012 0.000 2.439 124 L HA 0.281 4.621 4.340 -0.000 0.000 0.269 124 L C 0.425 177.305 176.870 0.016 0.000 1.179 124 L CA 0.532 55.378 54.840 0.010 0.000 0.828 124 L CB 0.424 42.485 42.059 0.004 0.000 1.106 124 L HN 0.788 nan 8.230 nan 0.000 0.467 132 K N 0.170 120.562 120.400 -0.015 0.000 2.318 132 K HA 0.931 5.251 4.320 -0.000 0.000 0.243 132 K C 0.273 176.855 176.600 -0.030 0.000 1.047 132 K CA -0.052 56.218 56.287 -0.028 0.000 0.937 132 K CB 0.145 32.630 32.500 -0.025 0.000 1.225 132 K HN 0.641 nan 8.250 nan 0.000 0.506 133 T N 0.996 115.515 114.554 -0.058 0.000 2.815 133 T HA 0.628 4.978 4.350 -0.000 0.000 0.289 133 T C -0.358 174.307 174.700 -0.060 0.000 1.000 133 T CA -0.025 62.040 62.100 -0.060 0.000 0.958 133 T CB 0.750 69.562 68.868 -0.094 0.000 0.944 133 T HN 0.912 nan 8.240 nan 0.000 0.442 134 K N 2.722 123.135 120.400 0.022 0.000 2.331 134 K HA 0.872 5.192 4.320 -0.000 0.000 0.238 134 K C 0.311 177.002 176.600 0.152 0.000 1.058 134 K CA -0.937 55.440 56.287 0.149 0.000 0.871 134 K CB 0.401 32.965 32.500 0.106 0.000 1.292 134 K HN 0.858 nan 8.250 nan 0.000 0.470 135 I N -1.732 118.945 120.570 0.179 0.000 3.161 135 I HA 0.104 4.274 4.170 -0.000 0.000 0.284 135 I C -0.104 175.998 176.117 -0.025 0.000 1.252 135 I CA -0.269 61.041 61.300 0.017 0.000 1.374 135 I CB 0.274 38.199 38.000 -0.125 0.000 1.359 135 I HN 0.631 nan 8.210 nan 0.000 0.606 136 N N 3.319 121.973 118.700 -0.076 0.000 2.991 136 N HA 0.196 4.936 4.740 -0.000 0.000 0.324 136 N C 0.078 175.563 175.510 -0.042 0.000 1.208 136 N CA 0.420 53.423 53.050 -0.077 0.000 1.190 136 N CB -0.087 38.325 38.487 -0.125 0.000 1.443 136 N HN 0.673 nan 8.380 nan 0.000 0.542 137 A N 0.016 122.824 122.820 -0.020 0.000 3.003 137 A HA 0.491 4.811 4.320 -0.000 0.000 0.301 137 A C 1.612 179.215 177.584 0.032 0.000 1.280 137 A CA -0.333 51.707 52.037 0.004 0.000 0.973 137 A CB -0.157 18.838 19.000 -0.009 0.000 1.110 137 A HN 0.392 nan 8.150 nan 0.000 0.590 138 A N -1.026 121.815 122.820 0.035 0.000 2.172 138 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 138 A C 1.651 179.272 177.584 0.061 0.000 1.154 138 A CA 1.273 53.331 52.037 0.034 0.000 0.701 138 A CB -0.588 18.425 19.000 0.022 0.000 0.789 138 A HN 0.759 nan 8.150 nan 0.000 0.465 139 Y N 0.006 120.286 120.300 -0.033 0.000 2.220 139 Y HA -0.138 4.412 4.550 -0.000 0.000 0.291 139 Y C 2.937 178.821 175.900 -0.027 0.000 1.129 139 Y CA 1.709 59.791 58.100 -0.030 0.000 1.161 139 Y CB -0.124 38.320 38.460 -0.027 0.000 0.997 139 Y HN 0.364 nan 8.280 nan 0.000 0.522 140 S N 0.233 115.998 115.700 0.107 0.000 2.382 140 S HA -0.155 4.315 4.470 -0.000 0.000 0.228 140 S C 0.874 175.458 174.600 -0.026 0.000 1.027 140 S CA 1.264 59.489 58.200 0.042 0.000 0.991 140 S CB -0.288 62.937 63.200 0.041 0.000 0.823 140 S HN 0.436 nan 8.310 nan 0.000 0.469 141 K N 0.278 120.661 120.400 -0.029 0.000 3.045 141 K HA 0.483 4.802 4.320 -0.000 0.000 0.214 141 K C 0.414 176.975 176.600 -0.065 0.000 1.213 141 K CA 0.185 56.447 56.287 -0.041 0.000 1.111 141 K CB 0.742 33.230 32.500 -0.020 0.000 1.454 141 K HN 0.338 nan 8.250 nan 0.000 0.498 142 G N -0.138 108.593 108.800 -0.116 0.000 3.246 142 G HA2 0.081 4.041 3.960 -0.000 0.000 0.218 142 G HA3 0.081 4.041 3.960 -0.000 0.000 0.218 142 G C 0.491 175.251 174.900 -0.234 0.000 0.978 142 G CA -0.206 44.813 45.100 -0.135 0.000 0.825 142 G HN 0.734 nan 8.290 nan 0.000 0.546 143 G N 0.655 109.213 108.800 -0.404 0.000 2.642 143 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.231 143 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.231 143 G C 0.848 175.430 174.900 -0.530 0.000 1.338 143 G CA 0.828 45.428 45.100 -0.832 0.000 0.883 143 G HN 0.950 nan 8.290 nan 0.000 0.570 144 K N -0.285 119.873 120.400 -0.404 0.000 2.052 144 K HA -0.233 4.086 4.320 -0.000 0.000 0.215 144 K C 1.958 178.485 176.600 -0.121 0.000 1.053 144 K CA 2.651 58.918 56.287 -0.032 0.000 0.934 144 K CB -0.427 32.017 32.500 -0.094 0.000 0.717 144 K HN 0.502 nan 8.250 nan 0.000 0.450 145 D N 0.289 120.585 120.400 -0.174 0.000 2.218 145 D HA -0.154 4.486 4.640 -0.000 0.000 0.204 145 D C 1.868 178.121 176.300 -0.078 0.000 0.976 145 D CA 1.086 55.005 54.000 -0.135 0.000 0.853 145 D CB -0.073 40.656 40.800 -0.118 0.000 0.939 145 D HN 0.379 nan 8.370 nan 0.000 0.481 146 E N 0.072 120.227 120.200 -0.074 0.000 2.076 146 E HA -0.062 4.288 4.350 -0.000 0.000 0.190 146 E C 1.833 178.431 176.600 -0.003 0.000 0.979 146 E CA 1.124 57.501 56.400 -0.038 0.000 0.807 146 E CB -0.227 29.445 29.700 -0.048 0.000 0.761 146 E HN 0.075 nan 8.360 nan 0.000 0.454 147 T N -0.030 114.539 114.554 0.025 0.000 2.777 147 T HA -0.102 4.248 4.350 -0.000 0.000 0.266 147 T C 1.897 176.620 174.700 0.038 0.000 1.040 147 T CA 1.304 63.440 62.100 0.059 0.000 1.141 147 T CB -0.341 68.607 68.868 0.134 0.000 0.868 147 T HN -0.008 nan 8.240 nan 0.000 0.444 148 V N 1.411 121.333 119.914 0.014 0.000 2.261 148 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 148 V C 2.569 178.677 176.094 0.024 0.000 1.047 148 V CA 1.850 64.157 62.300 0.012 0.000 1.015 148 V CB -0.509 31.296 31.823 -0.030 0.000 0.642 148 V HN 0.530 nan 8.190 nan 0.000 0.446 149 E N -0.389 119.818 120.200 0.012 0.000 2.106 149 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 149 E C 2.235 178.861 176.600 0.044 0.000 0.984 149 E CA 1.593 58.007 56.400 0.024 0.000 0.806 149 E CB -0.042 29.665 29.700 0.011 0.000 0.750 149 E HN 0.638 nan 8.360 nan 0.000 0.458 150 T N 0.428 115.006 114.554 0.041 0.000 2.684 150 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 150 T C 1.921 176.681 174.700 0.100 0.000 1.036 150 T CA 1.402 63.535 62.100 0.054 0.000 1.148 150 T CB -0.240 68.642 68.868 0.023 0.000 0.863 150 T HN 0.023 nan 8.240 nan 0.000 0.436 151 V N 1.509 121.478 119.914 0.091 0.000 2.295 151 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 151 V C 2.515 178.704 176.094 0.158 0.000 1.049 151 V CA 1.682 64.070 62.300 0.147 0.000 1.024 151 V CB -0.633 31.256 31.823 0.110 0.000 0.648 151 V HN 0.557 nan 8.190 nan 0.000 0.447 152 E N 0.343 120.600 120.200 0.094 0.000 2.086 152 E HA -0.278 4.072 4.350 -0.000 0.000 0.200 152 E C 2.085 178.738 176.600 0.087 0.000 1.012 152 E CA 1.668 58.108 56.400 0.066 0.000 0.812 152 E CB -0.317 29.407 29.700 0.040 0.000 0.743 152 E HN 0.580 nan 8.360 nan 0.000 0.453 153 N N 0.366 119.130 118.700 0.106 0.000 2.120 153 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 153 N C 1.535 177.135 175.510 0.151 0.000 1.024 153 N CA 0.858 53.976 53.050 0.113 0.000 0.852 153 N CB -0.413 38.138 38.487 0.106 0.000 1.003 153 N HN 0.133 nan 8.380 nan 0.000 0.424 154 F N 0.246 120.213 119.950 0.028 0.000 2.456 154 F HA 0.088 4.615 4.527 -0.000 0.000 0.298 154 F C 1.354 177.174 175.800 0.034 0.000 1.104 154 F CA 0.617 58.635 58.000 0.030 0.000 1.435 154 F CB 0.226 39.245 39.000 0.032 0.000 1.078 154 F HN -0.097 nan 8.300 nan 0.000 0.546 155 L N -0.136 121.081 121.223 -0.010 0.000 2.731 155 L HA 0.219 4.559 4.340 -0.000 0.000 0.240 155 L C 0.590 177.436 176.870 -0.039 0.000 1.120 155 L CA 0.352 55.136 54.840 -0.094 0.000 0.913 155 L CB -0.267 41.812 42.059 0.033 0.000 1.213 155 L HN 0.022 nan 8.230 nan 0.000 0.515 156 Q N 0.431 120.235 119.800 0.006 0.000 2.480 156 Q HA -0.199 4.141 4.340 -0.000 0.000 0.265 156 Q C -0.126 175.942 176.000 0.113 0.000 1.072 156 Q CA 1.373 57.217 55.803 0.069 0.000 1.018 156 Q CB -2.181 26.594 28.738 0.061 0.000 1.433 156 Q HN 0.665 nan 8.270 nan 0.000 0.513 157 I N -4.347 116.213 120.570 -0.017 0.000 2.828 157 I HA 0.714 4.884 4.170 -0.000 0.000 0.302 157 I C -2.622 173.335 176.117 -0.266 0.000 1.101 157 I CA -3.013 58.136 61.300 -0.251 0.000 1.031 157 I CB 2.462 40.346 38.000 -0.194 0.000 1.231 157 I HN -0.320 nan 8.210 nan 0.000 0.427 158 P HA 0.278 nan 4.420 nan 0.000 0.276 158 P C -0.812 176.417 177.300 -0.117 0.000 1.230 158 P CA -0.126 62.838 63.100 -0.226 0.000 0.776 158 P CB 0.547 32.093 31.700 -0.256 0.000 0.888 159 I N 4.074 124.625 120.570 -0.031 0.000 2.312 159 I HA 0.077 4.247 4.170 -0.000 0.000 0.291 159 I C 1.062 177.212 176.117 0.054 0.000 1.031 159 I CA 0.318 61.628 61.300 0.017 0.000 1.293 159 I CB 0.720 38.746 38.000 0.045 0.000 1.403 159 I HN 0.376 nan 8.210 nan 0.000 0.484 160 D N 4.889 125.336 120.400 0.078 0.000 2.201 160 D HA 0.035 4.674 4.640 -0.000 0.000 0.209 160 D C 0.516 176.873 176.300 0.095 0.000 0.961 160 D CA 0.969 55.030 54.000 0.102 0.000 0.861 160 D CB 0.858 41.759 40.800 0.168 0.000 0.997 160 D HN 0.344 nan 8.370 nan 0.000 0.486 161 K N 0.375 120.835 120.400 0.101 0.000 2.340 161 K HA 0.408 4.728 4.320 -0.000 0.000 0.244 161 K C -0.617 175.970 176.600 -0.023 0.000 0.973 161 K CA -0.843 55.432 56.287 -0.021 0.000 0.828 161 K CB 2.162 34.672 32.500 0.017 0.000 1.226 161 K HN 0.030 nan 8.250 nan 0.000 0.437 162 Y N -2.871 117.377 120.300 -0.086 0.000 2.581 162 Y HA 0.786 5.336 4.550 -0.000 0.000 0.345 162 Y C -0.908 174.907 175.900 -0.142 0.000 1.036 162 Y CA -1.332 56.693 58.100 -0.125 0.000 1.042 162 Y CB 1.336 39.773 38.460 -0.040 0.000 1.289 162 Y HN 0.074 nan 8.280 nan 0.000 0.471 163 V N 1.757 121.694 119.914 0.038 0.000 2.610 163 V HA 0.460 4.580 4.120 -0.000 0.000 0.298 163 V C -0.973 175.259 176.094 0.230 0.000 1.067 163 V CA -0.642 61.714 62.300 0.093 0.000 0.894 163 V CB 1.842 33.675 31.823 0.016 0.000 1.015 163 V HN 0.948 nan 8.190 nan 0.000 0.432 164 T N 4.284 119.012 114.554 0.290 0.000 2.791 164 T HA 0.625 4.975 4.350 -0.000 0.000 0.288 164 T C -0.620 174.280 174.700 0.333 0.000 0.999 164 T CA -0.367 61.899 62.100 0.276 0.000 0.952 164 T CB 1.721 70.781 68.868 0.321 0.000 0.938 164 T HN 0.440 nan 8.240 nan 0.000 0.444 165 V N 2.825 122.889 119.914 0.250 0.000 2.769 165 V HA 0.483 4.603 4.120 -0.000 0.000 0.312 165 V C -0.546 175.563 176.094 0.025 0.000 1.061 165 V CA -0.769 61.687 62.300 0.259 0.000 0.931 165 V CB 2.245 34.235 31.823 0.278 0.000 1.010 165 V HN 0.802 nan 8.190 nan 0.000 0.433 166 D N 2.200 122.501 120.400 -0.164 0.000 2.414 166 D HA 0.214 4.854 4.640 -0.000 0.000 0.259 166 D C 0.720 177.076 176.300 0.094 0.000 1.269 166 D CA -0.096 53.683 54.000 -0.368 0.000 1.028 166 D CB 0.564 41.003 40.800 -0.603 0.000 1.093 166 D HN 0.407 nan 8.370 nan 0.000 0.545 167 F N 0.379 120.250 119.950 -0.132 0.000 2.163 167 F HA -0.097 4.430 4.527 -0.000 0.000 0.297 167 F C 2.065 177.914 175.800 0.082 0.000 1.094 167 F CA 0.883 58.873 58.000 -0.018 0.000 1.290 167 F CB -0.330 38.642 39.000 -0.046 0.000 1.017 167 F HN 0.275 nan 8.300 nan 0.000 0.483 168 D N -0.394 120.143 120.400 0.229 0.000 2.083 168 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 168 D C 2.514 178.903 176.300 0.149 0.000 0.980 168 D CA 1.576 55.668 54.000 0.154 0.000 0.851 168 D CB -1.126 39.749 40.800 0.126 0.000 0.997 168 D HN 0.283 nan 8.370 nan 0.000 0.449 169 G N 0.913 109.812 108.800 0.165 0.000 2.663 169 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.222 169 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.222 169 G C 1.476 176.476 174.900 0.166 0.000 1.146 169 G CA 1.292 46.499 45.100 0.179 0.000 0.764 169 G HN 0.244 nan 8.290 nan 0.000 0.608 170 F N 2.614 122.596 119.950 0.054 0.000 1.993 170 F HA -0.021 4.506 4.527 -0.000 0.000 0.297 170 F C 3.089 178.882 175.800 -0.011 0.000 1.177 170 F CA 3.310 61.320 58.000 0.017 0.000 1.182 170 F CB -0.925 38.070 39.000 -0.008 0.000 0.958 170 F HN 0.317 nan 8.300 nan 0.000 0.496 171 K N 0.440 120.796 120.400 -0.073 0.000 2.066 171 K HA -0.368 3.952 4.320 -0.000 0.000 0.221 171 K C 1.943 178.413 176.600 -0.216 0.000 1.056 171 K CA 2.317 58.479 56.287 -0.209 0.000 0.950 171 K CB -2.062 30.427 32.500 -0.018 0.000 0.726 171 K HN 0.729 nan 8.250 nan 0.000 0.456 172 D N 0.486 120.834 120.400 -0.088 0.000 2.205 172 D HA -0.169 4.471 4.640 -0.000 0.000 0.190 172 D C 1.918 178.156 176.300 -0.104 0.000 1.002 172 D CA 2.576 56.540 54.000 -0.060 0.000 0.848 172 D CB -0.480 40.325 40.800 0.007 0.000 0.975 172 D HN 0.229 nan 8.370 nan 0.000 0.449 173 V N 1.218 121.070 119.914 -0.104 0.000 2.370 173 V HA -0.264 3.855 4.120 -0.000 0.000 0.252 173 V C 2.763 178.755 176.094 -0.170 0.000 1.068 173 V CA 1.552 63.791 62.300 -0.101 0.000 1.061 173 V CB -0.444 31.345 31.823 -0.058 0.000 0.656 173 V HN 0.317 nan 8.190 nan 0.000 0.455 174 I N 0.094 120.478 120.570 -0.309 0.000 2.142 174 I HA -0.290 3.879 4.170 -0.000 0.000 0.240 174 I C 2.276 178.276 176.117 -0.195 0.000 1.078 174 I CA 2.195 63.303 61.300 -0.320 0.000 1.343 174 I CB -0.611 37.093 38.000 -0.494 0.000 1.046 174 I HN 0.455 nan 8.210 nan 0.000 0.405 175 N N 0.315 118.918 118.700 -0.162 0.000 2.021 175 N HA -0.252 4.488 4.740 -0.000 0.000 0.198 175 N C 1.692 177.163 175.510 -0.065 0.000 1.041 175 N CA 1.434 54.429 53.050 -0.090 0.000 0.862 175 N CB -0.149 38.299 38.487 -0.066 0.000 1.048 175 N HN 0.279 nan 8.380 nan 0.000 0.427 176 E N 0.544 120.705 120.200 -0.064 0.000 2.054 176 E HA -0.229 4.121 4.350 -0.000 0.000 0.225 176 E C 2.272 178.850 176.600 -0.036 0.000 1.048 176 E CA 1.740 58.115 56.400 -0.041 0.000 0.899 176 E CB -1.063 28.614 29.700 -0.037 0.000 0.801 176 E HN 0.433 nan 8.360 nan 0.000 0.495 177 V N -2.396 117.489 119.914 -0.049 0.000 3.186 177 V HA 0.052 4.172 4.120 -0.000 0.000 0.270 177 V C 1.419 177.498 176.094 -0.025 0.000 1.149 177 V CA 1.786 64.064 62.300 -0.036 0.000 1.160 177 V CB -0.541 31.254 31.823 -0.047 0.000 0.758 177 V HN 0.469 nan 8.190 nan 0.000 0.516 178 G N -2.051 106.734 108.800 -0.025 0.000 2.164 178 G HA2 0.316 4.276 3.960 -0.000 0.000 0.154 178 G HA3 0.316 4.276 3.960 -0.000 0.000 0.154 178 G C 1.060 175.988 174.900 0.047 0.000 1.014 178 G CA 0.056 45.167 45.100 0.018 0.000 0.683 178 G HN 2.199 nan 8.290 nan 0.000 0.500 179 G N -1.054 107.706 108.800 -0.067 0.000 2.804 179 G HA2 0.257 4.216 3.960 -0.000 0.000 0.230 179 G HA3 0.257 4.216 3.960 -0.000 0.000 0.230 179 G C -0.348 174.365 174.900 -0.312 0.000 1.386 179 G CA 0.342 45.317 45.100 -0.209 0.000 0.875 179 G HN 1.965 nan 8.290 nan 0.000 0.557 180 I N -0.720 119.477 120.570 -0.621 0.000 2.890 180 I HA 0.463 4.633 4.170 -0.000 0.000 0.301 180 I C -1.516 174.308 176.117 -0.488 0.000 1.579 180 I CA -0.772 60.259 61.300 -0.448 0.000 0.959 180 I CB 2.032 39.905 38.000 -0.212 0.000 1.368 180 I HN 0.864 nan 8.210 nan 0.000 0.536 181 D N 4.282 124.545 120.400 -0.229 0.000 2.268 181 D HA 0.732 5.372 4.640 -0.000 0.000 0.249 181 D C -0.621 175.593 176.300 -0.144 0.000 1.008 181 D CA -0.292 53.624 54.000 -0.141 0.000 0.939 181 D CB 2.141 42.948 40.800 0.011 0.000 1.170 181 D HN 0.332 nan 8.370 nan 0.000 0.468 182 V N -1.121 118.706 119.914 -0.144 0.000 0.000 182 V HA 0.861 4.980 4.120 -0.000 0.000 0.000 182 V C -0.646 175.409 176.094 -0.066 0.000 0.000 182 V CA -0.779 61.436 62.300 -0.143 0.000 0.000 182 V CB 1.594 33.241 31.823 -0.292 0.000 0.000 182 V HN 1.030 nan 8.190 nan 0.000 0.000 183 D N -0.470 nan 120.400 nan 0.000 0.000 183 D HA 0.530 5.170 4.640 -0.000 0.000 0.000 183 D C -0.765 175.576 176.300 0.068 0.000 0.000 183 D CA -0.376 53.635 54.000 0.018 0.000 0.000 183 D CB 0.751 41.562 40.800 0.018 0.000 0.000 183 D HN 0.379 nan 8.370 nan 0.000 0.000 184 V N 1.390 121.360 119.914 0.093 0.000 2.740 184 V HA 0.494 4.614 4.120 -0.000 0.000 0.303 184 V C -1.298 174.849 176.094 0.088 0.000 1.054 184 V CA -0.533 61.867 62.300 0.168 0.000 1.106 184 V CB 0.284 32.228 31.823 0.201 0.000 0.957 184 V HN 0.639 nan 8.190 nan 0.000 0.486 209 L N -0.932 120.137 121.223 -0.258 0.000 2.700 209 L HA 0.712 5.052 4.340 -0.000 0.000 0.255 209 L C -0.691 176.071 176.870 -0.180 0.000 0.933 209 L CA -0.323 54.415 54.840 -0.171 0.000 0.920 209 L CB 0.404 42.332 42.059 -0.219 0.000 1.472 209 L HN 1.237 nan 8.230 nan 0.000 0.426 210 N N 0.150 118.802 118.700 -0.080 0.000 2.492 210 N HA 0.721 5.461 4.740 -0.000 0.000 0.289 210 N C 1.476 176.927 175.510 -0.099 0.000 1.133 210 N CA 0.192 53.199 53.050 -0.072 0.000 0.961 210 N CB 1.685 40.159 38.487 -0.022 0.000 1.186 210 N HN 2.459 nan 8.380 nan 0.000 0.493 211 G N -0.324 108.397 108.800 -0.132 0.000 2.783 211 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.225 211 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.225 211 G C 1.186 176.048 174.900 -0.064 0.000 1.191 211 G CA 1.745 46.744 45.100 -0.168 0.000 0.774 211 G HN 0.868 nan 8.290 nan 0.000 0.632 212 E N -0.076 120.102 120.200 -0.036 0.000 2.086 212 E HA -0.165 4.184 4.350 -0.000 0.000 0.200 212 E C 2.540 179.144 176.600 0.006 0.000 1.012 212 E CA 1.302 57.694 56.400 -0.012 0.000 0.812 212 E CB -0.077 29.617 29.700 -0.009 0.000 0.743 212 E HN 0.587 nan 8.360 nan 0.000 0.453 213 E N -0.009 120.194 120.200 0.005 0.000 1.998 213 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 213 E C 2.163 178.816 176.600 0.088 0.000 1.003 213 E CA 0.897 57.318 56.400 0.034 0.000 0.829 213 E CB -0.328 29.378 29.700 0.009 0.000 0.777 213 E HN 0.233 nan 8.360 nan 0.000 0.460 214 A N 1.745 124.593 122.820 0.046 0.000 1.903 214 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 214 A C 2.247 179.999 177.584 0.281 0.000 1.191 214 A CA 1.816 53.920 52.037 0.111 0.000 0.638 214 A CB -0.910 18.090 19.000 0.001 0.000 0.823 214 A HN 0.275 nan 8.150 nan 0.000 0.451 215 L N -0.609 120.820 121.223 0.342 0.000 2.089 215 L HA -0.174 4.166 4.340 -0.000 0.000 0.213 215 L C 2.460 179.287 176.870 -0.070 0.000 1.079 215 L CA 2.537 57.528 54.840 0.252 0.000 0.758 215 L CB -0.678 41.485 42.059 0.174 0.000 0.891 215 L HN 0.380 nan 8.230 nan 0.000 0.433 216 A N -2.603 120.213 122.820 -0.007 0.000 2.115 216 A HA -0.088 4.232 4.320 -0.000 0.000 0.211 216 A C 2.055 179.642 177.584 0.006 0.000 1.169 216 A CA 0.411 52.422 52.037 -0.044 0.000 0.787 216 A CB -0.885 18.100 19.000 -0.025 0.000 0.858 216 A HN 0.562 nan 8.150 nan 0.000 0.474 217 Y N 0.730 120.999 120.300 -0.051 0.000 2.736 217 Y HA 0.178 4.728 4.550 -0.000 0.000 0.298 217 Y C 0.811 176.673 175.900 -0.063 0.000 1.156 217 Y CA 0.334 58.409 58.100 -0.043 0.000 1.384 217 Y CB -0.284 38.163 38.460 -0.022 0.000 0.976 217 Y HN 0.419 nan 8.280 nan 0.000 0.556 229 F N -1.156 118.711 119.950 -0.138 0.000 2.619 229 F HA -0.190 4.336 4.527 -0.000 0.000 0.425 229 F C 1.265 177.009 175.800 -0.093 0.000 0.575 229 F CA 2.155 60.072 58.000 -0.139 0.000 1.289 229 F CB -2.104 36.789 39.000 -0.178 0.000 1.859 229 F HN 0.673 nan 8.300 nan 0.000 0.280 230 G N -1.127 107.621 108.800 -0.088 0.000 2.727 230 G HA2 0.252 4.212 3.960 -0.000 0.000 0.203 230 G HA3 0.252 4.212 3.960 -0.000 0.000 0.203 230 G C 1.356 176.199 174.900 -0.094 0.000 1.117 230 G CA 0.790 45.840 45.100 -0.082 0.000 0.817 230 G HN 0.718 nan 8.290 nan 0.000 0.553 231 R N 0.781 121.222 120.500 -0.099 0.000 2.105 231 R HA -0.077 4.263 4.340 -0.000 0.000 0.239 231 R C 2.189 178.440 176.300 -0.081 0.000 1.135 231 R CA 1.483 57.522 56.100 -0.101 0.000 0.967 231 R CB -0.381 29.864 30.300 -0.091 0.000 0.861 231 R HN 0.202 nan 8.270 nan 0.000 0.442 232 N N 0.735 119.388 118.700 -0.078 0.000 2.166 232 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 232 N C 1.213 176.698 175.510 -0.042 0.000 1.019 232 N CA 1.435 54.445 53.050 -0.065 0.000 0.856 232 N CB -0.305 38.132 38.487 -0.082 0.000 0.993 232 N HN 0.183 nan 8.380 nan 0.000 0.426 233 D N -0.348 120.028 120.400 -0.039 0.000 2.178 233 D HA 0.018 4.658 4.640 -0.000 0.000 0.202 233 D C 1.811 178.122 176.300 0.018 0.000 0.974 233 D CA 0.797 54.788 54.000 -0.015 0.000 0.841 233 D CB 0.210 40.999 40.800 -0.018 0.000 0.953 233 D HN 0.154 nan 8.370 nan 0.000 0.478 234 R N -0.365 120.148 120.500 0.022 0.000 2.148 234 R HA 0.004 4.344 4.340 -0.000 0.000 0.223 234 R C 2.235 178.628 176.300 0.154 0.000 1.088 234 R CA 0.746 56.935 56.100 0.148 0.000 0.985 234 R CB 0.040 30.349 30.300 0.013 0.000 0.880 234 R HN 0.314 nan 8.270 nan 0.000 0.451 235 Q N 0.289 120.113 119.800 0.040 0.000 2.083 235 Q HA -0.098 4.242 4.340 -0.000 0.000 0.198 235 Q C 1.776 177.766 176.000 -0.016 0.000 0.969 235 Q CA 1.252 57.054 55.803 -0.001 0.000 0.838 235 Q CB 0.139 28.848 28.738 -0.050 0.000 0.900 235 Q HN 0.215 nan 8.270 nan 0.000 0.436 236 K N 0.561 120.950 120.400 -0.018 0.000 2.097 236 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 236 K C 2.133 178.716 176.600 -0.028 0.000 1.050 236 K CA 0.979 57.245 56.287 -0.034 0.000 0.938 236 K CB -0.018 32.467 32.500 -0.025 0.000 0.718 236 K HN 0.239 nan 8.250 nan 0.000 0.442 237 Q N 0.667 120.470 119.800 0.005 0.000 2.096 237 Q HA -0.209 4.131 4.340 -0.000 0.000 0.208 237 Q C 2.187 178.163 176.000 -0.039 0.000 0.993 237 Q CA 1.587 57.391 55.803 0.002 0.000 0.862 237 Q CB -0.248 28.531 28.738 0.068 0.000 0.915 237 Q HN 0.397 nan 8.270 nan 0.000 0.416 238 I N 0.000 120.557 120.570 -0.022 0.000 2.202 238 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 238 I C 2.312 178.395 176.117 -0.056 0.000 1.091 238 I CA 0.554 61.832 61.300 -0.036 0.000 1.368 238 I CB -0.216 37.824 38.000 0.067 0.000 1.058 238 I HN 0.195 nan 8.210 nan 0.000 0.410 239 L N 1.203 122.380 121.223 -0.077 0.000 1.970 239 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 239 L C 2.234 179.025 176.870 -0.130 0.000 1.071 239 L CA 1.908 56.656 54.840 -0.153 0.000 0.751 239 L CB -0.926 40.991 42.059 -0.237 0.000 0.889 239 L HN 0.202 nan 8.230 nan 0.000 0.432 240 N N -0.286 118.355 118.700 -0.098 0.000 2.091 240 N HA -0.234 4.505 4.740 -0.000 0.000 0.193 240 N C 1.730 177.198 175.510 -0.070 0.000 1.021 240 N CA 1.694 54.699 53.050 -0.075 0.000 0.862 240 N CB -0.414 38.042 38.487 -0.052 0.000 1.018 240 N HN 0.537 nan 8.380 nan 0.000 0.429 241 A N 0.453 123.225 122.820 -0.080 0.000 1.897 241 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 241 A C 2.198 179.730 177.584 -0.086 0.000 1.181 241 A CA 0.804 52.789 52.037 -0.086 0.000 0.620 241 A CB -0.668 18.260 19.000 -0.119 0.000 0.821 241 A HN 0.231 nan 8.150 nan 0.000 0.443 242 L N 0.113 121.279 121.223 -0.095 0.000 2.042 242 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 242 L C 2.187 179.015 176.870 -0.070 0.000 1.076 242 L CA 1.654 56.440 54.840 -0.090 0.000 0.749 242 L CB -0.559 41.440 42.059 -0.101 0.000 0.893 242 L HN 0.442 nan 8.230 nan 0.000 0.432 243 I N -0.607 119.917 120.570 -0.076 0.000 2.315 243 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 243 I C 1.852 177.952 176.117 -0.028 0.000 1.117 243 I CA 1.247 62.512 61.300 -0.058 0.000 1.404 243 I CB -0.387 37.568 38.000 -0.076 0.000 1.071 243 I HN 0.264 nan 8.210 nan 0.000 0.419 244 D N 0.248 120.630 120.400 -0.030 0.000 2.224 244 D HA -0.090 4.549 4.640 -0.000 0.000 0.205 244 D C 1.433 177.727 176.300 -0.011 0.000 0.965 244 D CA 0.463 54.455 54.000 -0.014 0.000 0.852 244 D CB -0.172 40.617 40.800 -0.018 0.000 0.947 244 D HN 0.097 nan 8.370 nan 0.000 0.494 257 K N -0.000 120.405 120.400 0.008 0.000 2.511 257 K HA 0.598 4.918 4.320 -0.000 0.000 0.206 257 K C 2.028 178.632 176.600 0.008 0.000 1.333 257 K CA 0.688 56.979 56.287 0.007 0.000 0.957 257 K CB -0.456 32.047 32.500 0.005 0.000 1.172 257 K HN 0.425 nan 8.250 nan 0.000 0.547 258 I N 1.895 122.469 120.570 0.007 0.000 2.300 258 I HA -0.302 3.868 4.170 -0.000 0.000 0.252 258 I C 2.848 178.971 176.117 0.011 0.000 1.119 258 I CA 1.543 62.846 61.300 0.006 0.000 1.384 258 I CB -0.318 37.685 38.000 0.004 0.000 1.062 258 I HN 0.424 nan 8.210 nan 0.000 0.426 259 A N 0.546 123.374 122.820 0.014 0.000 1.821 259 A HA -0.170 4.150 4.320 -0.000 0.000 0.215 259 A C 2.210 179.804 177.584 0.017 0.000 1.214 259 A CA 1.325 53.373 52.037 0.019 0.000 0.608 259 A CB -0.699 18.312 19.000 0.019 0.000 0.862 259 A HN 0.314 nan 8.150 nan 0.000 0.448 260 E N -0.131 120.076 120.200 0.012 0.000 2.257 260 E HA -0.379 3.971 4.350 -0.000 0.000 0.229 260 E C 2.256 178.864 176.600 0.014 0.000 1.089 260 E CA 2.727 59.134 56.400 0.010 0.000 0.947 260 E CB -0.798 28.906 29.700 0.008 0.000 0.808 260 E HN 0.677 nan 8.360 nan 0.000 0.471 261 K N 0.719 121.127 120.400 0.014 0.000 1.974 261 K HA 0.158 4.477 4.320 -0.000 0.000 0.211 261 K C 2.365 178.980 176.600 0.025 0.000 1.039 261 K CA 1.702 57.999 56.287 0.017 0.000 0.947 261 K CB -1.343 31.164 32.500 0.012 0.000 0.735 261 K HN 0.238 nan 8.250 nan 0.000 0.441 262 A N 1.242 124.076 122.820 0.024 0.000 2.054 262 A HA -0.219 4.101 4.320 -0.000 0.000 0.223 262 A C 2.567 180.182 177.584 0.052 0.000 1.169 262 A CA 3.092 55.150 52.037 0.035 0.000 0.655 262 A CB -0.944 18.073 19.000 0.027 0.000 0.812 262 A HN 0.883 nan 8.150 nan 0.000 0.462 263 S N -0.739 114.985 115.700 0.040 0.000 2.377 263 S HA -0.077 4.393 4.470 -0.000 0.000 0.223 263 S C 1.473 176.094 174.600 0.036 0.000 1.030 263 S CA 1.060 59.283 58.200 0.039 0.000 0.970 263 S CB -0.329 62.884 63.200 0.022 0.000 0.830 263 S HN 0.537 nan 8.310 nan 0.000 0.473 264 E N 1.492 121.710 120.200 0.029 0.000 2.512 264 E HA 0.121 4.471 4.350 -0.000 0.000 0.195 264 E C 0.544 177.165 176.600 0.034 0.000 1.083 264 E CA 0.037 56.450 56.400 0.022 0.000 0.873 264 E CB -0.281 29.428 29.700 0.015 0.000 0.897 264 E HN 0.602 nan 8.360 nan 0.000 0.514 265 N N 0.448 119.186 118.700 0.062 0.000 2.205 265 N HA 0.026 4.766 4.740 -0.000 0.000 0.201 265 N C 0.223 175.833 175.510 0.165 0.000 1.128 265 N CA 0.163 53.277 53.050 0.106 0.000 0.867 265 N CB 1.510 40.064 38.487 0.113 0.000 0.996 265 N HN -0.009 nan 8.380 nan 0.000 0.503 266 V N -2.042 117.946 119.914 0.123 0.000 3.007 266 V HA 0.489 4.608 4.120 -0.000 0.000 0.311 266 V C -0.612 175.541 176.094 0.098 0.000 1.120 266 V CA -1.106 61.301 62.300 0.179 0.000 0.980 266 V CB 2.430 34.364 31.823 0.185 0.000 1.033 266 V HN -0.095 nan 8.190 nan 0.000 0.429 267 E N 1.679 121.963 120.200 0.140 0.000 2.223 267 E HA 0.574 4.924 4.350 -0.000 0.000 0.282 267 E C -0.272 176.472 176.600 0.239 0.000 1.046 267 E CA 0.002 56.504 56.400 0.170 0.000 0.857 267 E CB 1.486 31.315 29.700 0.214 0.000 1.055 267 E HN 0.886 nan 8.360 nan 0.000 0.409 268 T N 1.581 116.194 114.554 0.098 0.000 2.786 268 T HA 0.195 4.545 4.350 -0.000 0.000 0.316 268 T C -1.095 173.360 174.700 -0.408 0.000 1.503 268 T CA -0.814 61.135 62.100 -0.251 0.000 1.019 268 T CB 0.848 69.625 68.868 -0.151 0.000 1.415 268 T HN 0.566 nan 8.240 nan 0.000 0.496 269 N N 1.963 120.237 118.700 -0.711 0.000 2.238 269 N HA 0.219 4.959 4.740 -0.000 0.000 0.235 269 N C -0.366 174.974 175.510 -0.284 0.000 1.209 269 N CA -0.292 52.501 53.050 -0.428 0.000 0.879 269 N CB -0.146 38.080 38.487 -0.435 0.000 1.136 269 N HN 0.575 nan 8.380 nan 0.000 0.517 270 I N 1.905 122.325 120.570 -0.249 0.000 2.322 270 I HA 0.173 4.343 4.170 -0.000 0.000 0.292 270 I C 0.598 176.655 176.117 -0.100 0.000 1.060 270 I CA -0.538 60.672 61.300 -0.149 0.000 1.309 270 I CB 0.516 38.457 38.000 -0.098 0.000 1.415 270 I HN -0.166 nan 8.210 nan 0.000 0.492 271 R N 4.067 124.513 120.500 -0.091 0.000 2.726 271 R HA 0.115 4.455 4.340 -0.000 0.000 0.272 271 R C 1.237 177.514 176.300 -0.040 0.000 1.097 271 R CA -0.631 55.432 56.100 -0.061 0.000 1.198 271 R CB 0.671 30.934 30.300 -0.061 0.000 1.114 271 R HN 0.548 nan 8.270 nan 0.000 0.550 272 I N 1.284 121.839 120.570 -0.026 0.000 2.142 272 I HA -0.300 3.870 4.170 -0.000 0.000 0.240 272 I C 2.218 178.329 176.117 -0.009 0.000 1.078 272 I CA 2.296 63.589 61.300 -0.012 0.000 1.343 272 I CB -0.578 37.418 38.000 -0.007 0.000 1.046 272 I HN 0.919 nan 8.210 nan 0.000 0.405 273 T N -1.368 113.176 114.554 -0.016 0.000 2.624 273 T HA -0.303 4.047 4.350 -0.000 0.000 0.268 273 T C 1.788 176.479 174.700 -0.014 0.000 1.041 273 T CA 2.005 64.096 62.100 -0.014 0.000 1.159 273 T CB -1.092 67.763 68.868 -0.022 0.000 0.863 273 T HN 0.544 nan 8.240 nan 0.000 0.434 274 E N 1.282 121.463 120.200 -0.033 0.000 2.058 274 E HA -0.015 4.335 4.350 -0.000 0.000 0.194 274 E C 2.666 179.269 176.600 0.005 0.000 0.997 274 E CA 0.975 57.350 56.400 -0.041 0.000 0.801 274 E CB -0.804 28.837 29.700 -0.100 0.000 0.746 274 E HN 0.683 nan 8.360 nan 0.000 0.450 275 G N 1.260 110.066 108.800 0.011 0.000 2.446 275 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 275 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 275 G C 1.584 176.516 174.900 0.053 0.000 1.168 275 G CA 0.763 45.888 45.100 0.042 0.000 0.771 275 G HN 0.077 nan 8.290 nan 0.000 0.551 276 L N 0.751 121.996 121.223 0.037 0.000 2.017 276 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 276 L C 3.453 180.354 176.870 0.051 0.000 1.073 276 L CA 1.060 55.924 54.840 0.039 0.000 0.745 276 L CB -0.489 41.584 42.059 0.024 0.000 0.894 276 L HN 0.297 nan 8.230 nan 0.000 0.432 277 A N 0.110 122.955 122.820 0.043 0.000 1.927 277 A HA -0.227 4.092 4.320 -0.000 0.000 0.220 277 A C 2.252 179.897 177.584 0.101 0.000 1.185 277 A CA 1.865 53.934 52.037 0.053 0.000 0.639 277 A CB -0.789 18.230 19.000 0.032 0.000 0.820 277 A HN 0.384 nan 8.150 nan 0.000 0.451 278 L N -0.651 120.651 121.223 0.131 0.000 2.044 278 L HA -0.189 4.150 4.340 -0.000 0.000 0.205 278 L C 2.913 179.929 176.870 0.243 0.000 1.075 278 L CA 1.503 56.480 54.840 0.228 0.000 0.747 278 L CB -0.565 41.624 42.059 0.217 0.000 0.903 278 L HN 0.606 nan 8.230 nan 0.000 0.435 279 Q N 0.129 120.020 119.800 0.151 0.000 2.291 279 Q HA -0.219 4.121 4.340 -0.000 0.000 0.206 279 Q C 1.828 177.903 176.000 0.124 0.000 0.976 279 Q CA 1.377 57.261 55.803 0.135 0.000 0.875 279 Q CB -0.079 28.708 28.738 0.083 0.000 0.927 279 Q HN 0.552 nan 8.270 nan 0.000 0.450 280 Q N 0.554 120.415 119.800 0.102 0.000 2.016 280 Q HA -0.038 4.302 4.340 -0.000 0.000 0.200 280 Q C 2.433 178.471 176.000 0.064 0.000 0.978 280 Q CA 1.251 57.096 55.803 0.070 0.000 0.833 280 Q CB -0.310 28.457 28.738 0.049 0.000 0.895 280 Q HN 0.456 nan 8.270 nan 0.000 0.427 281 I N -0.254 120.362 120.570 0.077 0.000 2.208 281 I HA -0.284 3.885 4.170 -0.000 0.000 0.245 281 I C 1.348 177.410 176.117 -0.091 0.000 1.097 281 I CA 1.352 62.644 61.300 -0.014 0.000 1.363 281 I CB -0.165 37.824 38.000 -0.018 0.000 1.051 281 I HN 0.160 nan 8.210 nan 0.000 0.413 282 Y N 0.327 120.654 120.300 0.046 0.000 2.495 282 Y HA -0.014 4.536 4.550 -0.000 0.000 0.293 282 Y C 2.449 178.368 175.900 0.031 0.000 1.186 282 Y CA 0.258 58.383 58.100 0.042 0.000 1.266 282 Y CB -0.221 38.270 38.460 0.050 0.000 1.101 282 Y HN 0.193 nan 8.280 nan 0.000 0.517 283 S N -1.136 114.634 115.700 0.117 0.000 2.355 283 S HA -0.021 4.449 4.470 -0.000 0.000 0.222 283 S C 1.459 176.092 174.600 0.055 0.000 1.031 283 S CA 0.557 58.804 58.200 0.078 0.000 0.993 283 S CB -0.666 62.565 63.200 0.051 0.000 0.859 283 S HN 0.290 nan 8.310 nan 0.000 0.453 284 G N -1.456 107.359 108.800 0.026 0.000 2.372 284 G HA2 0.493 4.452 3.960 -0.000 0.000 0.283 284 G HA3 0.493 4.452 3.960 -0.000 0.000 0.283 284 G C 0.268 175.172 174.900 0.007 0.000 1.177 284 G CA -0.288 44.818 45.100 0.010 0.000 0.842 284 G HN 1.387 nan 8.290 nan 0.000 0.503 285 F N 0.315 120.277 119.950 0.019 0.000 2.397 285 F HA -0.213 4.314 4.527 -0.000 0.000 0.438 285 F C 0.971 176.804 175.800 0.055 0.000 0.555 285 F CA 0.680 58.694 58.000 0.024 0.000 1.561 285 F CB -2.112 36.890 39.000 0.002 0.000 2.188 285 F HN 0.915 nan 8.300 nan 0.000 0.267 286 T N 0.081 114.685 114.554 0.083 0.000 2.772 286 T HA 0.813 5.163 4.350 -0.000 0.000 0.288 286 T C 0.722 175.468 174.700 0.076 0.000 0.994 286 T CA 0.949 63.119 62.100 0.117 0.000 0.951 286 T CB 0.887 69.893 68.868 0.231 0.000 0.933 286 T HN 1.909 nan 8.240 nan 0.000 0.447 287 S N 2.629 118.361 115.700 0.053 0.000 4.948 287 S HA 0.567 5.037 4.470 -0.000 0.000 0.154 287 S C 1.264 175.873 174.600 0.015 0.000 1.026 287 S CA 0.073 58.291 58.200 0.029 0.000 1.308 287 S CB -0.262 62.950 63.200 0.021 0.000 1.915 287 S HN 0.527 nan 8.310 nan 0.000 0.680 288 K N 1.163 121.571 120.400 0.013 0.000 2.681 288 K HA 0.688 5.008 4.320 -0.000 0.000 0.211 288 K C 0.927 177.533 176.600 0.009 0.000 1.075 288 K CA 0.697 56.988 56.287 0.006 0.000 1.141 288 K CB -0.549 31.953 32.500 0.003 0.000 0.896 288 K HN 0.770 nan 8.250 nan 0.000 0.470 289 K N 0.183 120.594 120.400 0.018 0.000 2.354 289 K HA 0.394 4.713 4.320 -0.000 0.000 0.194 289 K C 0.761 177.369 176.600 0.015 0.000 1.038 289 K CA 0.172 56.472 56.287 0.022 0.000 1.052 289 K CB -0.366 32.157 32.500 0.038 0.000 0.861 289 K HN 0.567 nan 8.250 nan 0.000 0.535 290 I N 3.015 123.590 120.570 0.009 0.000 2.906 290 I HA -0.091 4.079 4.170 -0.000 0.000 0.301 290 I C 0.129 176.232 176.117 -0.023 0.000 1.221 290 I CA -0.033 61.262 61.300 -0.008 0.000 1.435 290 I CB 0.524 38.513 38.000 -0.019 0.000 1.345 290 I HN 0.303 nan 8.210 nan 0.000 0.558 291 D N 6.597 126.969 120.400 -0.046 0.000 2.367 291 D HA 0.005 4.645 4.640 -0.000 0.000 0.255 291 D C -0.220 176.049 176.300 -0.052 0.000 1.300 291 D CA 0.074 54.040 54.000 -0.057 0.000 0.959 291 D CB 0.258 41.002 40.800 -0.094 0.000 1.064 291 D HN 0.374 nan 8.370 nan 0.000 0.509 292 T N 4.856 119.392 114.554 -0.030 0.000 2.779 292 T HA 0.271 4.621 4.350 -0.000 0.000 0.296 292 T C 0.529 175.223 174.700 -0.011 0.000 0.938 292 T CA -0.364 61.725 62.100 -0.019 0.000 1.119 292 T CB 0.328 69.190 68.868 -0.011 0.000 0.891 292 T HN 0.245 nan 8.240 nan 0.000 0.526 293 L N 2.085 123.305 121.223 -0.004 0.000 2.376 293 L HA 0.729 5.069 4.340 -0.000 0.000 0.267 293 L C 0.571 177.457 176.870 0.026 0.000 1.035 293 L CA -0.863 53.982 54.840 0.008 0.000 0.800 293 L CB 1.268 43.332 42.059 0.008 0.000 1.290 293 L HN 0.491 nan 8.230 nan 0.000 0.462 294 S N 0.046 115.771 115.700 0.042 0.000 2.546 294 S HA 0.558 5.028 4.470 -0.000 0.000 0.274 294 S C -1.075 173.585 174.600 0.100 0.000 1.121 294 S CA -0.434 57.804 58.200 0.064 0.000 0.887 294 S CB 2.135 65.368 63.200 0.055 0.000 1.094 294 S HN 0.288 nan 8.310 nan 0.000 0.474 295 I N 3.143 123.804 120.570 0.151 0.000 2.304 295 I HA 0.298 4.468 4.170 -0.000 0.000 0.291 295 I C 0.415 176.718 176.117 0.310 0.000 1.018 295 I CA 0.221 61.662 61.300 0.235 0.000 1.260 295 I CB 1.200 39.410 38.000 0.350 0.000 1.390 295 I HN 0.660 nan 8.210 nan 0.000 0.475 296 T N 3.172 117.869 114.554 0.239 0.000 2.758 296 T HA 0.892 5.242 4.350 -0.000 0.000 0.285 296 T C -0.032 174.767 174.700 0.165 0.000 0.981 296 T CA -0.534 61.720 62.100 0.255 0.000 0.965 296 T CB 1.179 70.131 68.868 0.140 0.000 0.927 296 T HN 0.695 nan 8.240 nan 0.000 0.448 297 G N 1.903 110.822 108.800 0.198 0.000 2.870 297 G HA2 0.748 4.708 3.960 -0.000 0.000 0.299 297 G HA3 0.748 4.708 3.960 -0.000 0.000 0.299 297 G C -0.860 173.951 174.900 -0.147 0.000 1.324 297 G CA -0.539 44.347 45.100 -0.357 0.000 0.808 297 G HN 1.176 nan 8.290 nan 0.000 0.535 298 S N -0.971 114.564 115.700 -0.276 0.000 2.709 298 S HA 0.698 5.168 4.470 -0.000 0.000 0.302 298 S C -1.531 173.104 174.600 0.059 0.000 1.127 298 S CA -0.819 57.388 58.200 0.010 0.000 0.905 298 S CB 2.127 65.329 63.200 0.002 0.000 1.151 298 S HN 0.367 nan 8.310 nan 0.000 0.510 299 D N 0.559 121.065 120.400 0.176 0.000 2.255 299 D HA 0.628 5.268 4.640 -0.000 0.000 0.249 299 D C -0.731 175.620 176.300 0.086 0.000 1.078 299 D CA -0.073 54.052 54.000 0.209 0.000 0.896 299 D CB 1.191 42.120 40.800 0.215 0.000 1.194 299 D HN 0.502 nan 8.370 nan 0.000 0.429 300 L N 2.370 123.580 121.223 -0.021 0.000 2.470 300 L HA 0.431 4.771 4.340 -0.000 0.000 0.268 300 L C -2.119 174.723 176.870 -0.046 0.000 0.964 300 L CA -0.595 54.253 54.840 0.013 0.000 0.839 300 L CB 1.229 43.276 42.059 -0.020 0.000 1.276 300 L HN 0.278 nan 8.230 nan 0.000 0.403 301 Y N 5.129 125.547 120.300 0.198 0.000 2.393 301 Y HA 0.774 5.324 4.550 -0.000 0.000 0.341 301 Y C -0.583 175.408 175.900 0.152 0.000 0.988 301 Y CA -0.638 57.593 58.100 0.219 0.000 1.078 301 Y CB 2.016 40.575 38.460 0.166 0.000 1.203 301 Y HN 0.466 nan 8.280 nan 0.000 0.453 302 L N 2.265 123.676 121.223 0.313 0.000 2.388 302 L HA 0.864 5.204 4.340 -0.000 0.000 0.264 302 L C 0.262 177.237 176.870 0.175 0.000 0.998 302 L CA -0.999 53.950 54.840 0.181 0.000 0.817 302 L CB 2.182 44.290 42.059 0.081 0.000 1.338 302 L HN 0.866 nan 8.230 nan 0.000 0.414 303 G N 2.277 111.144 108.800 0.111 0.000 2.880 303 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.617 303 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.617 303 G C -2.287 172.665 174.900 0.086 0.000 1.493 303 G CA -0.470 44.684 45.100 0.089 0.000 0.916 303 G HN 0.522 nan 8.290 nan 0.000 0.553 304 P HA -0.056 nan 4.420 nan 0.000 0.213 304 P C 2.164 179.495 177.300 0.052 0.000 1.170 304 P CA 2.657 65.785 63.100 0.046 0.000 0.898 304 P CB -0.322 31.399 31.700 0.034 0.000 0.787 305 N N -0.782 117.953 118.700 0.059 0.000 2.443 305 N HA -0.157 4.582 4.740 -0.000 0.000 0.184 305 N C 0.783 176.343 175.510 0.084 0.000 1.037 305 N CA 1.146 54.231 53.050 0.058 0.000 0.896 305 N CB -1.102 37.417 38.487 0.054 0.000 0.959 305 N HN 0.168 nan 8.380 nan 0.000 0.442 306 N N -1.482 117.290 118.700 0.121 0.000 2.816 306 N HA -0.109 4.631 4.740 -0.000 0.000 0.247 306 N C 0.136 175.804 175.510 0.263 0.000 1.100 306 N CA 1.082 54.252 53.050 0.199 0.000 0.687 306 N CB -2.107 36.460 38.487 0.132 0.000 1.003 306 N HN 0.983 nan 8.380 nan 0.000 0.554 307 T N 0.531 115.210 114.554 0.207 0.000 2.871 307 T HA 0.153 4.503 4.350 -0.000 0.000 0.296 307 T C 0.153 174.957 174.700 0.173 0.000 0.998 307 T CA 0.380 62.566 62.100 0.142 0.000 1.162 307 T CB -0.006 68.931 68.868 0.115 0.000 0.947 307 T HN 0.329 nan 8.240 nan 0.000 0.536 308 Y N 3.729 123.963 120.300 -0.109 0.000 2.308 308 Y HA 0.574 5.124 4.550 -0.000 0.000 0.329 308 Y C -1.163 174.494 175.900 -0.404 0.000 1.111 308 Y CA -0.947 57.025 58.100 -0.215 0.000 1.179 308 Y CB 0.837 39.189 38.460 -0.181 0.000 1.201 308 Y HN 0.604 nan 8.280 nan 0.000 0.483 309 Y N 5.651 125.427 120.300 -0.873 0.000 2.477 309 Y HA 0.312 4.862 4.550 -0.000 0.000 0.347 309 Y C -1.277 174.107 175.900 -0.859 0.000 0.981 309 Y CA -1.109 56.519 58.100 -0.787 0.000 1.033 309 Y CB 1.424 39.678 38.460 -0.344 0.000 1.245 309 Y HN 0.632 nan 8.280 nan 0.000 0.455 310 F N 3.052 122.647 119.950 -0.591 0.000 2.404 310 F HA 0.379 4.906 4.527 -0.000 0.000 0.358 310 F C -0.122 175.628 175.800 -0.084 0.000 1.120 310 F CA -0.948 56.908 58.000 -0.240 0.000 1.144 310 F CB 0.632 39.547 39.000 -0.143 0.000 1.133 310 F HN 0.453 nan 8.300 nan 0.000 0.495 311 E N 8.767 128.644 120.200 -0.538 0.000 2.081 311 E HA 0.356 4.706 4.350 -0.000 0.000 0.281 311 E C -2.616 173.606 176.600 -0.630 0.000 0.986 311 E CA -2.834 53.314 56.400 -0.420 0.000 0.796 311 E CB 0.755 30.317 29.700 -0.230 0.000 1.085 311 E HN 0.235 nan 8.360 nan 0.000 0.398 312 P HA 0.145 nan 4.420 nan 0.000 0.275 312 P C -0.652 176.559 177.300 -0.147 0.000 1.227 312 P CA -0.065 62.868 63.100 -0.278 0.000 0.781 312 P CB 0.600 32.365 31.700 0.107 0.000 0.906 313 D N 1.876 122.215 120.400 -0.101 0.000 2.382 313 D HA 0.295 4.935 4.640 -0.000 0.000 0.259 313 D C 1.591 177.874 176.300 -0.028 0.000 1.224 313 D CA 0.223 54.191 54.000 -0.053 0.000 0.894 313 D CB 0.565 41.352 40.800 -0.021 0.000 1.127 313 D HN 0.430 nan 8.370 nan 0.000 0.487 314 A N 2.144 124.946 122.820 -0.031 0.000 1.884 314 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 314 A C 2.527 180.094 177.584 -0.028 0.000 1.197 314 A CA 2.976 54.995 52.037 -0.029 0.000 0.637 314 A CB -1.017 17.968 19.000 -0.025 0.000 0.827 314 A HN 0.817 nan 8.150 nan 0.000 0.450 315 T N -0.394 114.148 114.554 -0.019 0.000 2.674 315 T HA -0.219 4.131 4.350 -0.000 0.000 0.265 315 T C 1.970 176.662 174.700 -0.014 0.000 1.039 315 T CA 1.922 64.013 62.100 -0.015 0.000 1.150 315 T CB -0.639 68.225 68.868 -0.008 0.000 0.864 315 T HN 0.655 nan 8.240 nan 0.000 0.427 316 N N 0.393 119.091 118.700 -0.005 0.000 2.069 316 N HA -0.111 4.629 4.740 -0.000 0.000 0.191 316 N C 2.248 177.750 175.510 -0.014 0.000 1.031 316 N CA 1.508 54.561 53.050 0.004 0.000 0.852 316 N CB -0.493 38.011 38.487 0.028 0.000 1.018 316 N HN 0.439 nan 8.380 nan 0.000 0.423 317 L N 1.580 122.784 121.223 -0.032 0.000 2.010 317 L HA -0.279 4.061 4.340 -0.000 0.000 0.219 317 L C 2.780 179.586 176.870 -0.107 0.000 1.077 317 L CA 2.701 57.480 54.840 -0.102 0.000 0.773 317 L CB -1.133 40.832 42.059 -0.157 0.000 0.892 317 L HN 0.458 nan 8.230 nan 0.000 0.436 318 E N -0.160 119.996 120.200 -0.074 0.000 2.204 318 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 318 E C 2.165 178.745 176.600 -0.034 0.000 0.989 318 E CA 1.806 58.173 56.400 -0.056 0.000 0.824 318 E CB -0.742 28.934 29.700 -0.039 0.000 0.756 318 E HN 0.685 nan 8.360 nan 0.000 0.477 319 K N 0.223 120.608 120.400 -0.025 0.000 2.137 319 K HA 0.286 4.606 4.320 -0.000 0.000 0.202 319 K C 2.516 179.110 176.600 -0.010 0.000 1.052 319 K CA 0.916 57.197 56.287 -0.011 0.000 0.961 319 K CB -0.865 31.633 32.500 -0.004 0.000 0.741 319 K HN 0.299 nan 8.250 nan 0.000 0.452 320 V N 1.803 121.706 119.914 -0.018 0.000 2.287 320 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 320 V C 2.662 178.746 176.094 -0.017 0.000 1.053 320 V CA 2.244 64.535 62.300 -0.015 0.000 1.027 320 V CB -0.572 31.242 31.823 -0.015 0.000 0.646 320 V HN 0.561 nan 8.190 nan 0.000 0.447 321 R N 0.066 120.542 120.500 -0.039 0.000 2.083 321 R HA -0.250 4.090 4.340 -0.000 0.000 0.237 321 R C 2.397 178.712 176.300 0.024 0.000 1.137 321 R CA 1.950 58.038 56.100 -0.021 0.000 0.951 321 R CB -0.440 29.834 30.300 -0.044 0.000 0.851 321 R HN 0.370 nan 8.270 nan 0.000 0.434 322 K N 0.439 120.848 120.400 0.016 0.000 2.026 322 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 322 K C 1.981 178.607 176.600 0.044 0.000 1.048 322 K CA 2.092 58.398 56.287 0.031 0.000 0.929 322 K CB -0.289 32.220 32.500 0.015 0.000 0.713 322 K HN 0.109 nan 8.250 nan 0.000 0.439 323 T N 1.574 116.146 114.554 0.030 0.000 2.580 323 T HA -0.197 4.153 4.350 -0.000 0.000 0.265 323 T C 1.808 176.546 174.700 0.065 0.000 1.063 323 T CA 1.916 64.036 62.100 0.033 0.000 1.170 323 T CB -0.495 68.377 68.868 0.007 0.000 0.863 323 T HN 0.129 nan 8.240 nan 0.000 0.418 324 L N 0.792 122.052 121.223 0.061 0.000 2.012 324 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 324 L C 3.028 179.981 176.870 0.138 0.000 1.073 324 L CA 1.587 56.486 54.840 0.099 0.000 0.748 324 L CB -0.750 41.345 42.059 0.060 0.000 0.891 324 L HN 0.338 nan 8.230 nan 0.000 0.431 325 Q N -0.358 119.523 119.800 0.137 0.000 2.112 325 Q HA -0.284 4.056 4.340 -0.000 0.000 0.206 325 Q C 2.217 178.324 176.000 0.178 0.000 0.987 325 Q CA 1.864 57.793 55.803 0.211 0.000 0.858 325 Q CB -0.162 28.703 28.738 0.212 0.000 0.905 325 Q HN 0.475 nan 8.270 nan 0.000 0.420 326 E N -0.492 119.789 120.200 0.134 0.000 2.150 326 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 326 E C 1.782 178.472 176.600 0.150 0.000 0.985 326 E CA 0.690 57.161 56.400 0.118 0.000 0.814 326 E CB 0.076 29.828 29.700 0.088 0.000 0.752 326 E HN 0.366 nan 8.360 nan 0.000 0.466 327 H N 0.074 119.175 119.070 0.053 0.000 2.428 327 H HA 0.025 4.581 4.556 -0.000 0.000 0.296 327 H C 1.701 177.060 175.328 0.052 0.000 1.062 327 H CA 1.104 57.178 56.048 0.044 0.000 1.350 327 H CB 0.072 29.850 29.762 0.027 0.000 1.403 327 H HN 0.103 nan 8.280 nan 0.000 0.533 328 L N -0.431 120.817 121.223 0.042 0.000 2.558 328 L HA 0.023 4.363 4.340 -0.000 0.000 0.225 328 L C 0.390 177.307 176.870 0.078 0.000 1.128 328 L CA 0.580 55.424 54.840 0.006 0.000 0.868 328 L CB 0.096 42.170 42.059 0.025 0.000 1.006 328 L HN 0.289 nan 8.230 nan 0.000 0.454 329 D N 0.040 120.498 120.400 0.096 0.000 2.718 329 D HA -0.292 4.348 4.640 -0.000 0.000 0.242 329 D C -0.822 175.572 176.300 0.156 0.000 1.123 329 D CA 0.710 54.767 54.000 0.095 0.000 0.690 329 D CB -1.053 39.783 40.800 0.059 0.000 1.059 329 D HN 0.363 nan 8.370 nan 0.000 0.429 330 Y N -0.510 119.802 120.300 0.020 0.000 2.421 330 Y HA 0.580 5.130 4.550 -0.000 0.000 0.339 330 Y C 0.236 176.147 175.900 0.018 0.000 0.996 330 Y CA 0.218 58.330 58.100 0.021 0.000 1.046 330 Y CB 1.259 39.734 38.460 0.025 0.000 1.226 330 Y HN 0.110 nan 8.280 nan 0.000 0.445 331 T N 0.000 114.176 114.554 -0.630 0.000 3.816 331 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 331 T CA 0.000 61.816 62.100 -0.473 0.000 1.349 331 T CB 0.000 68.711 68.868 -0.262 0.000 0.612 331 T HN 0.000 nan 8.240 nan 0.000 0.658