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 1rzj_1_G DATA FIRST_RESID 83 DATA SEQUENCE EVVLVNVTEN FNMWKNDMVE QMHEDIISLW DQSLKPcVKL TPLcVGAXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XGScNTSVIT QAcPKVSFEP IPIHYcAPAG FAILKcNNKT DATA SEQUENCE FNGTGPcTNV STVQcTHGIR PVVSTQLLLN GSLAEEEVVI RSVNFTDNAK DATA SEQUENCE TIIVQLNTSV EINcTGAXXX XXXXXXXXXX XXXXXXXXXX XXXXXXGHcN DATA SEQUENCE ISRAKWNNTL KQIASKLREQ FGNNKTIIFK QSSGGDPEIV THSFNcGGEF DATA SEQUENCE FYcNSTQLFN STWFNXXXXX XXXXXXXGSD TITLPcRIKQ IINMWQKVGK DATA SEQUENCE AMYAPPISGQ IRcSSNITGL LLTRDGGNSN NESEIFRPGG GDMRDNWRSE DATA SEQUENCE LYKYKVVKIE 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 83 E HA 0.000 nan 4.350 nan 0.000 0.291 83 E C 0.000 176.629 176.600 0.048 0.000 1.382 83 E CA 0.000 56.428 56.400 0.046 0.000 0.976 83 E CB 0.000 29.727 29.700 0.044 0.000 0.812 84 V N 0.964 120.899 119.914 0.034 0.000 3.048 84 V HA 0.577 4.697 4.120 0.000 0.000 0.303 84 V C -1.118 174.987 176.094 0.018 0.000 1.214 84 V CA -0.913 61.404 62.300 0.027 0.000 0.984 84 V CB 2.167 34.001 31.823 0.017 0.000 1.054 84 V HN 0.548 nan 8.190 nan 0.000 0.430 85 V N 1.680 121.603 119.914 0.015 0.000 2.568 85 V HA 0.546 4.666 4.120 0.000 0.000 0.276 85 V C -0.708 175.388 176.094 0.004 0.000 1.002 85 V CA -0.673 61.633 62.300 0.010 0.000 0.879 85 V CB 1.230 33.062 31.823 0.014 0.000 1.040 85 V HN 0.793 nan 8.190 nan 0.000 0.457 86 L N 5.217 126.438 121.223 -0.003 0.000 2.700 86 L HA 0.280 4.620 4.340 0.000 0.000 0.272 86 L C 0.078 176.944 176.870 -0.006 0.000 1.176 86 L CA 1.024 55.858 54.840 -0.009 0.000 0.961 86 L CB 0.529 42.580 42.059 -0.013 0.000 1.249 86 L HN 0.607 nan 8.230 nan 0.000 0.487 87 V N 5.342 125.253 119.914 -0.005 0.000 2.439 87 V HA 0.264 4.384 4.120 0.000 0.000 0.282 87 V C 0.256 176.347 176.094 -0.006 0.000 1.039 87 V CA -0.736 61.562 62.300 -0.002 0.000 0.913 87 V CB 1.523 33.348 31.823 0.003 0.000 0.983 87 V HN 0.822 nan 8.190 nan 0.000 0.460 88 N N 4.250 122.947 118.700 -0.006 0.000 2.521 88 N HA 0.540 5.280 4.740 0.000 0.000 0.236 88 N C -0.940 174.567 175.510 -0.005 0.000 1.067 88 N CA 0.139 53.184 53.050 -0.007 0.000 0.939 88 N CB 0.918 39.401 38.487 -0.007 0.000 1.201 88 N HN 0.557 nan 8.380 nan 0.000 0.511 89 V N 1.357 121.268 119.914 -0.004 0.000 3.298 89 V HA 0.339 4.459 4.120 0.000 0.000 0.276 89 V C -1.199 174.897 176.094 0.003 0.000 1.699 89 V CA -0.863 61.437 62.300 -0.001 0.000 1.039 89 V CB 1.678 33.501 31.823 -0.001 0.000 1.243 89 V HN 0.494 nan 8.190 nan 0.000 0.472 90 T N 2.936 117.494 114.554 0.008 0.000 2.727 90 T HA 0.517 4.867 4.350 0.000 0.000 0.298 90 T C -0.600 174.116 174.700 0.026 0.000 0.942 90 T CA -0.153 61.957 62.100 0.018 0.000 0.997 90 T CB 0.304 69.184 68.868 0.021 0.000 0.917 90 T HN 0.648 nan 8.240 nan 0.000 0.487 91 E N 3.783 124.012 120.200 0.048 0.000 2.212 91 E HA 0.375 4.725 4.350 0.000 0.000 0.270 91 E C -0.559 176.102 176.600 0.103 0.000 0.956 91 E CA -0.704 55.718 56.400 0.037 0.000 0.825 91 E CB 1.562 31.275 29.700 0.021 0.000 1.167 91 E HN 0.640 nan 8.360 nan 0.000 0.400 92 N N 2.088 120.801 118.700 0.022 0.000 2.372 92 N HA 0.321 5.061 4.740 0.000 0.000 0.291 92 N C -1.240 174.300 175.510 0.050 0.000 1.024 92 N CA -0.214 52.912 53.050 0.127 0.000 0.873 92 N CB 0.613 39.153 38.487 0.088 0.000 1.206 92 N HN 0.178 nan 8.380 nan 0.000 0.486 93 F N 1.098 121.168 119.950 0.201 0.000 2.557 93 F HA 0.473 5.000 4.527 0.000 0.000 0.336 93 F C 0.581 176.510 175.800 0.214 0.000 1.058 93 F CA -0.847 57.295 58.000 0.237 0.000 0.988 93 F CB 1.265 40.513 39.000 0.413 0.000 1.275 93 F HN 0.373 nan 8.300 nan 0.000 0.488 94 N N 1.106 120.021 118.700 0.359 0.000 3.321 94 N HA 0.090 4.830 4.740 0.000 0.000 0.217 94 N C -0.131 175.453 175.510 0.122 0.000 1.405 94 N CA -0.244 52.948 53.050 0.236 0.000 0.799 94 N CB 0.510 39.123 38.487 0.209 0.000 1.619 94 N HN 0.651 nan 8.380 nan 0.000 0.648 95 M N -0.539 119.029 119.600 -0.053 0.000 2.632 95 M HA 0.226 4.706 4.480 0.000 0.000 0.256 95 M C -0.003 176.022 176.300 -0.458 0.000 1.080 95 M CA 0.872 56.002 55.300 -0.285 0.000 1.084 95 M CB -0.165 32.153 32.600 -0.470 0.000 1.439 95 M HN 0.376 nan 8.290 nan 0.000 0.509 96 W N 1.649 122.991 121.300 0.069 0.000 3.290 96 W HA 0.280 4.940 4.660 0.000 0.000 0.287 96 W C 0.347 176.889 176.519 0.038 0.000 1.288 96 W CA -0.318 57.048 57.345 0.036 0.000 1.725 96 W CB 0.448 29.914 29.460 0.010 0.000 1.103 96 W HN 0.061 nan 8.180 nan 0.000 0.670 97 K N 1.206 121.708 120.400 0.171 0.000 3.350 97 K HA 0.073 4.393 4.320 0.000 0.000 0.167 97 K C -0.681 175.967 176.600 0.079 0.000 1.058 97 K CA -0.201 56.160 56.287 0.124 0.000 0.783 97 K CB 0.066 32.643 32.500 0.129 0.000 0.872 97 K HN -0.212 nan 8.250 nan 0.000 0.561 98 N N 1.851 120.582 118.700 0.052 0.000 2.546 98 N HA 0.005 4.745 4.740 0.000 0.000 0.238 98 N C 0.338 175.857 175.510 0.014 0.000 0.984 98 N CA 0.108 53.178 53.050 0.035 0.000 0.935 98 N CB 1.506 40.009 38.487 0.028 0.000 1.122 98 N HN 0.288 nan 8.380 nan 0.000 0.510 99 D N 3.680 124.084 120.400 0.007 0.000 2.191 99 D HA -0.227 4.414 4.640 0.000 0.000 0.195 99 D C 1.736 178.002 176.300 -0.057 0.000 1.003 99 D CA 1.865 55.855 54.000 -0.017 0.000 0.867 99 D CB 0.278 41.059 40.800 -0.031 0.000 0.926 99 D HN 0.602 nan 8.370 nan 0.000 0.450 100 M N -0.669 118.877 119.600 -0.090 0.000 2.149 100 M HA -0.154 4.326 4.480 0.000 0.000 0.261 100 M C 2.244 178.424 176.300 -0.201 0.000 1.064 100 M CA 0.736 55.921 55.300 -0.192 0.000 1.102 100 M CB -0.218 32.250 32.600 -0.220 0.000 1.369 100 M HN 0.007 nan 8.290 nan 0.000 0.408 101 V N 0.552 120.422 119.914 -0.075 0.000 2.255 101 V HA -0.260 3.860 4.120 0.000 0.000 0.247 101 V C 2.158 178.316 176.094 0.106 0.000 1.051 101 V CA 2.091 64.411 62.300 0.032 0.000 1.018 101 V CB -0.643 31.229 31.823 0.081 0.000 0.641 101 V HN 0.396 nan 8.190 nan 0.000 0.445 102 E N -0.502 119.749 120.200 0.085 0.000 2.160 102 E HA -0.211 4.140 4.350 0.000 0.000 0.195 102 E C 2.238 178.908 176.600 0.116 0.000 0.991 102 E CA 0.929 57.413 56.400 0.141 0.000 0.810 102 E CB -0.343 29.409 29.700 0.087 0.000 0.742 102 E HN 0.464 nan 8.360 nan 0.000 0.466 103 Q N -0.347 119.450 119.800 -0.004 0.000 2.020 103 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 103 Q C 2.232 178.211 176.000 -0.035 0.000 0.982 103 Q CA 1.357 57.139 55.803 -0.036 0.000 0.838 103 Q CB -0.325 28.334 28.738 -0.130 0.000 0.899 103 Q HN 0.393 nan 8.270 nan 0.000 0.423 104 M N -0.604 118.870 119.600 -0.209 0.000 2.086 104 M HA -0.254 4.226 4.480 0.000 0.000 0.261 104 M C 2.096 178.270 176.300 -0.211 0.000 1.067 104 M CA 1.994 57.121 55.300 -0.288 0.000 1.116 104 M CB -0.315 31.936 32.600 -0.581 0.000 1.348 104 M HN 0.249 nan 8.290 nan 0.000 0.407 105 H N 0.504 119.556 119.070 -0.030 0.000 2.321 105 H HA -0.183 4.373 4.556 0.000 0.000 0.295 105 H C 1.826 177.308 175.328 0.258 0.000 1.102 105 H CA 2.399 58.676 56.048 0.382 0.000 1.266 105 H CB -0.045 30.000 29.762 0.471 0.000 1.363 105 H HN 0.399 nan 8.280 nan 0.000 0.492 106 E N 0.013 120.277 120.200 0.107 0.000 2.208 106 E HA -0.104 4.246 4.350 0.000 0.000 0.193 106 E C 1.827 178.443 176.600 0.027 0.000 0.988 106 E CA 0.691 57.102 56.400 0.019 0.000 0.828 106 E CB -0.037 29.698 29.700 0.058 0.000 0.763 106 E HN 0.639 nan 8.360 nan 0.000 0.478 107 D N 0.555 120.984 120.400 0.049 0.000 2.097 107 D HA -0.110 4.530 4.640 0.000 0.000 0.197 107 D C 1.983 178.330 176.300 0.080 0.000 0.984 107 D CA 0.588 54.625 54.000 0.063 0.000 0.826 107 D CB 0.132 40.996 40.800 0.107 0.000 0.973 107 D HN 0.124 nan 8.370 nan 0.000 0.460 108 I N 1.577 122.178 120.570 0.052 0.000 2.179 108 I HA -0.209 3.961 4.170 0.000 0.000 0.242 108 I C 2.678 178.994 176.117 0.331 0.000 1.088 108 I CA 0.738 62.154 61.300 0.193 0.000 1.357 108 I CB -1.144 36.911 38.000 0.091 0.000 1.051 108 I HN 0.027 nan 8.210 nan 0.000 0.409 109 I N 0.483 121.171 120.570 0.197 0.000 2.300 109 I HA -0.336 3.834 4.170 0.000 0.000 0.252 109 I C 2.517 178.701 176.117 0.111 0.000 1.119 109 I CA 1.286 62.592 61.300 0.009 0.000 1.384 109 I CB -0.260 37.584 38.000 -0.259 0.000 1.062 109 I HN 0.177 nan 8.210 nan 0.000 0.426 110 S N 0.204 115.979 115.700 0.126 0.000 2.414 110 S HA 0.030 4.500 4.470 0.000 0.000 0.227 110 S C 1.915 176.636 174.600 0.201 0.000 1.022 110 S CA 0.602 58.879 58.200 0.127 0.000 0.958 110 S CB -0.038 63.210 63.200 0.080 0.000 0.797 110 S HN 0.354 nan 8.310 nan 0.000 0.493 111 L N -0.544 120.850 121.223 0.285 0.000 2.201 111 L HA -0.099 4.241 4.340 0.000 0.000 0.212 111 L C 1.975 179.105 176.870 0.432 0.000 1.105 111 L CA 0.971 56.023 54.840 0.353 0.000 0.775 111 L CB -0.150 42.163 42.059 0.424 0.000 0.913 111 L HN 0.428 nan 8.230 nan 0.000 0.440 112 W N 0.670 122.067 121.300 0.161 0.000 2.413 112 W HA -0.148 4.512 4.660 0.000 0.000 0.315 112 W C 2.265 178.805 176.519 0.035 0.000 1.186 112 W CA 1.220 58.566 57.345 0.001 0.000 1.326 112 W CB -0.615 28.887 29.460 0.070 0.000 1.153 112 W HN 0.122 nan 8.180 nan 0.000 0.489 113 D N -0.524 120.050 120.400 0.290 0.000 2.203 113 D HA -0.266 4.374 4.640 0.000 0.000 0.199 113 D C 2.089 178.455 176.300 0.109 0.000 0.997 113 D CA 2.009 56.105 54.000 0.159 0.000 0.863 113 D CB -0.400 40.459 40.800 0.099 0.000 0.928 113 D HN 0.423 nan 8.370 nan 0.000 0.458 114 Q N -0.781 119.088 119.800 0.114 0.000 2.398 114 Q HA 0.087 4.427 4.340 0.000 0.000 0.204 114 Q C 1.743 177.791 176.000 0.079 0.000 0.932 114 Q CA 0.780 56.633 55.803 0.084 0.000 0.916 114 Q CB 0.380 29.167 28.738 0.082 0.000 1.024 114 Q HN 0.107 nan 8.270 nan 0.000 0.504 115 S N 0.545 116.295 115.700 0.083 0.000 2.432 115 S HA 0.206 4.676 4.470 0.000 0.000 0.203 115 S C 0.692 175.289 174.600 -0.006 0.000 0.987 115 S CA -0.369 57.867 58.200 0.059 0.000 0.908 115 S CB -0.036 63.249 63.200 0.143 0.000 0.883 115 S HN 0.346 nan 8.310 nan 0.000 0.577 116 L N 2.928 124.070 121.223 -0.135 0.000 2.334 116 L HA 0.369 4.709 4.340 0.000 0.000 0.286 116 L C -0.378 176.609 176.870 0.195 0.000 1.108 116 L CA -0.118 54.699 54.840 -0.038 0.000 0.875 116 L CB 0.557 42.404 42.059 -0.354 0.000 1.246 116 L HN 0.200 nan 8.230 nan 0.000 0.439 117 K N 4.592 125.095 120.400 0.172 0.000 2.183 117 K HA 0.451 4.771 4.320 0.000 0.000 0.274 117 K C -2.397 174.147 176.600 -0.093 0.000 1.009 117 K CA -1.743 54.587 56.287 0.072 0.000 0.888 117 K CB 1.450 33.966 32.500 0.027 0.000 1.078 117 K HN 0.142 nan 8.250 nan 0.000 0.459 118 P HA 0.146 nan 4.420 nan 0.000 0.276 118 P C 0.019 177.099 177.300 -0.366 0.000 1.252 118 P CA -0.567 62.074 63.100 -0.764 0.000 0.802 118 P CB 0.727 32.044 31.700 -0.640 0.000 1.035 119 c N 0.157 118.556 118.600 -0.334 0.000 2.514 119 c HA 0.295 4.865 4.570 0.000 0.000 0.271 119 c C 0.956 174.962 174.090 -0.140 0.000 1.399 119 c CA 0.175 56.405 56.329 -0.165 0.000 1.765 119 c CB -0.804 41.639 42.510 -0.111 0.000 1.893 119 c HN 0.460 nan 8.230 nan 0.000 0.531 120 V N 1.090 120.896 119.914 -0.180 0.000 2.963 120 V HA 0.413 4.533 4.120 0.000 0.000 0.272 120 V C -2.008 174.006 176.094 -0.132 0.000 1.559 120 V CA -0.636 61.590 62.300 -0.125 0.000 0.959 120 V CB 1.692 33.463 31.823 -0.087 0.000 1.202 120 V HN 0.493 nan 8.190 nan 0.000 0.447 121 K N 6.254 126.597 120.400 -0.095 0.000 2.422 121 K HA 0.865 5.185 4.320 0.000 0.000 0.251 121 K C -1.752 174.816 176.600 -0.053 0.000 0.933 121 K CA -0.971 55.270 56.287 -0.076 0.000 0.798 121 K CB 2.753 35.212 32.500 -0.068 0.000 1.238 121 K HN 0.620 nan 8.250 nan 0.000 0.428 122 L N 2.247 123.443 121.223 -0.044 0.000 2.349 122 L HA 0.471 4.811 4.340 0.000 0.000 0.278 122 L C -0.810 176.042 176.870 -0.031 0.000 0.996 122 L CA -0.700 54.119 54.840 -0.035 0.000 0.825 122 L CB 2.265 44.305 42.059 -0.031 0.000 1.243 122 L HN 0.898 nan 8.230 nan 0.000 0.412 123 T N 0.511 115.048 114.554 -0.028 0.000 2.848 123 T HA 0.576 4.926 4.350 0.000 0.000 0.285 123 T C -2.668 172.020 174.700 -0.020 0.000 0.995 123 T CA -2.205 59.879 62.100 -0.026 0.000 0.970 123 T CB 1.885 70.735 68.868 -0.030 0.000 0.976 123 T HN 0.143 nan 8.240 nan 0.000 0.441 124 P HA 0.341 nan 4.420 nan 0.000 0.271 124 P C -0.571 176.722 177.300 -0.012 0.000 1.238 124 P CA -0.638 62.454 63.100 -0.013 0.000 0.794 124 P CB 0.461 32.156 31.700 -0.010 0.000 0.959 125 L N 0.628 121.846 121.223 -0.009 0.000 2.346 125 L HA 0.156 4.496 4.340 0.000 0.000 0.260 125 L C -1.336 175.530 176.870 -0.006 0.000 1.382 125 L CA -0.282 54.553 54.840 -0.008 0.000 0.807 125 L CB -0.023 42.030 42.059 -0.009 0.000 0.957 125 L HN 0.383 nan 8.230 nan 0.000 0.524 126 c N 1.967 120.564 118.600 -0.005 0.000 2.582 126 c HA 0.194 4.764 4.570 0.000 0.000 0.477 126 c C 1.418 175.506 174.090 -0.003 0.000 1.221 126 c CA -0.711 55.616 56.329 -0.004 0.000 1.572 126 c CB -0.951 41.557 42.510 -0.003 0.000 1.866 126 c HN 0.486 nan 8.230 nan 0.000 0.594 127 V N 1.194 121.106 119.914 -0.003 0.000 2.165 127 V HA 0.428 4.548 4.120 0.000 0.000 0.233 127 V C 1.311 177.404 176.094 -0.002 0.000 1.424 127 V CA 0.892 63.191 62.300 -0.002 0.000 1.454 127 V CB -1.828 29.994 31.823 -0.002 0.000 1.497 127 V HN 1.021 nan 8.190 nan 0.000 0.494 128 G N 2.952 111.751 108.800 -0.001 0.000 2.686 128 G HA2 -0.060 3.900 3.960 0.000 0.000 0.329 128 G HA3 -0.060 3.900 3.960 0.000 0.000 0.329 128 G C 0.920 175.819 174.900 -0.002 0.000 1.187 128 G CA 1.370 46.469 45.100 -0.001 0.000 0.965 128 G HN 2.617 nan 8.290 nan 0.000 0.549 195 S N -1.049 114.648 115.700 -0.004 0.000 2.598 195 S HA 0.540 5.010 4.470 0.000 0.000 0.267 195 S C -0.249 174.349 174.600 -0.005 0.000 1.189 195 S CA 0.114 58.312 58.200 -0.004 0.000 1.010 195 S CB 0.660 63.857 63.200 -0.005 0.000 1.084 195 S HN 0.768 nan 8.310 nan 0.000 0.541 196 c N 2.527 121.124 118.600 -0.005 0.000 2.379 196 c HA 0.568 5.138 4.570 0.000 0.000 0.323 196 c C 0.076 174.161 174.090 -0.007 0.000 1.262 196 c CA -1.162 55.163 56.329 -0.006 0.000 1.581 196 c CB 0.446 42.952 42.510 -0.006 0.000 2.221 196 c HN 0.862 nan 8.230 nan 0.000 0.497 197 N N 1.358 120.053 118.700 -0.007 0.000 2.524 197 N HA 0.360 5.100 4.740 0.000 0.000 0.283 197 N C -0.844 174.660 175.510 -0.010 0.000 1.142 197 N CA 0.311 53.356 53.050 -0.008 0.000 0.984 197 N CB 1.298 39.780 38.487 -0.008 0.000 1.155 197 N HN 0.671 nan 8.380 nan 0.000 0.467 198 T N 1.347 115.894 114.554 -0.012 0.000 2.791 198 T HA 0.146 4.496 4.350 0.000 0.000 0.288 198 T C -0.153 174.537 174.700 -0.016 0.000 0.999 198 T CA -0.443 61.649 62.100 -0.014 0.000 0.952 198 T CB 0.653 69.512 68.868 -0.015 0.000 0.938 198 T HN 0.429 nan 8.240 nan 0.000 0.444 199 S N 3.082 118.772 115.700 -0.017 0.000 2.481 199 S HA 0.408 4.878 4.470 0.000 0.000 0.276 199 S C -0.048 174.538 174.600 -0.023 0.000 1.247 199 S CA -0.532 57.657 58.200 -0.019 0.000 1.053 199 S CB 0.118 63.307 63.200 -0.019 0.000 0.925 199 S HN 0.622 nan 8.310 nan 0.000 0.491 200 V N 7.402 127.302 119.914 -0.024 0.000 2.588 200 V HA 0.662 4.782 4.120 0.000 0.000 0.304 200 V C -0.971 175.105 176.094 -0.030 0.000 1.042 200 V CA -0.792 61.491 62.300 -0.029 0.000 0.877 200 V CB 1.458 33.265 31.823 -0.028 0.000 0.996 200 V HN 0.894 nan 8.190 nan 0.000 0.425 201 I N 5.420 125.967 120.570 -0.037 0.000 2.433 201 I HA 0.483 4.653 4.170 0.000 0.000 0.292 201 I C -0.158 175.930 176.117 -0.047 0.000 1.001 201 I CA -0.365 60.912 61.300 -0.038 0.000 1.119 201 I CB 2.366 40.343 38.000 -0.039 0.000 1.289 201 I HN 0.553 nan 8.210 nan 0.000 0.438 202 T N 6.217 120.747 114.554 -0.041 0.000 2.791 202 T HA 0.481 4.831 4.350 0.000 0.000 0.288 202 T C -0.604 174.071 174.700 -0.042 0.000 0.999 202 T CA -0.664 61.409 62.100 -0.045 0.000 0.952 202 T CB 1.124 69.971 68.868 -0.035 0.000 0.938 202 T HN 0.676 nan 8.240 nan 0.000 0.444 203 Q N 1.687 121.457 119.800 -0.051 0.000 2.626 203 Q HA 0.818 5.158 4.340 0.000 0.000 0.300 203 Q C -0.835 175.141 176.000 -0.040 0.000 0.988 203 Q CA -1.465 54.314 55.803 -0.041 0.000 0.761 203 Q CB 1.390 30.104 28.738 -0.039 0.000 1.494 203 Q HN 0.599 nan 8.270 nan 0.000 0.439 204 A N 0.009 122.814 122.820 -0.025 0.000 2.587 204 A HA 0.140 4.460 4.320 0.000 0.000 0.233 204 A C 0.185 177.756 177.584 -0.022 0.000 1.049 204 A CA 0.269 52.297 52.037 -0.017 0.000 0.754 204 A CB -0.061 18.935 19.000 -0.006 0.000 0.977 204 A HN 0.777 nan 8.150 nan 0.000 0.509 205 c N 3.696 122.288 118.600 -0.012 0.000 2.778 205 c HA 0.391 4.961 4.570 0.000 0.000 0.252 205 c C -2.210 171.899 174.090 0.032 0.000 1.693 205 c CA -1.348 54.977 56.329 -0.007 0.000 1.724 205 c CB -1.529 40.966 42.510 -0.024 0.000 3.153 205 c HN 0.816 nan 8.230 nan 0.000 0.493 206 P HA -0.018 nan 4.420 nan 0.000 0.261 206 P C -0.434 176.901 177.300 0.059 0.000 1.165 206 P CA 0.930 64.053 63.100 0.039 0.000 0.759 206 P CB 0.446 32.165 31.700 0.031 0.000 0.772 207 K N 3.022 123.454 120.400 0.053 0.000 2.315 207 K HA 0.352 4.673 4.320 0.000 0.000 0.291 207 K C -0.070 176.557 176.600 0.045 0.000 1.074 207 K CA -0.099 56.224 56.287 0.059 0.000 0.936 207 K CB 0.546 33.075 32.500 0.049 0.000 1.049 207 K HN 0.228 nan 8.250 nan 0.000 0.471 208 V N 1.054 120.996 119.914 0.047 0.000 3.182 208 V HA 0.577 4.697 4.120 0.000 0.000 0.308 208 V C -1.116 174.989 176.094 0.018 0.000 1.240 208 V CA -0.626 61.692 62.300 0.031 0.000 1.063 208 V CB 2.544 34.387 31.823 0.034 0.000 1.076 208 V HN 0.878 nan 8.190 nan 0.000 0.446 209 S N 1.838 117.548 115.700 0.016 0.000 2.600 209 S HA 0.697 5.167 4.470 0.000 0.000 0.300 209 S C -1.062 173.574 174.600 0.060 0.000 1.087 209 S CA -0.457 57.750 58.200 0.012 0.000 0.965 209 S CB 1.700 64.904 63.200 0.007 0.000 1.089 209 S HN 0.811 nan 8.310 nan 0.000 0.496 210 F N 2.058 121.907 119.950 -0.168 0.000 2.375 210 F HA 0.408 4.935 4.527 0.000 0.000 0.362 210 F C 0.215 175.958 175.800 -0.096 0.000 1.129 210 F CA -1.041 56.852 58.000 -0.179 0.000 1.154 210 F CB 0.412 39.231 39.000 -0.302 0.000 1.205 210 F HN 0.691 nan 8.300 nan 0.000 0.513 211 E N 6.502 126.528 120.200 -0.290 0.000 3.651 211 E HA 0.234 4.584 4.350 0.000 0.000 0.220 211 E C -2.403 173.975 176.600 -0.369 0.000 1.222 211 E CA -1.590 54.648 56.400 -0.269 0.000 1.114 211 E CB 0.276 29.898 29.700 -0.131 0.000 1.278 211 E HN 0.445 nan 8.360 nan 0.000 0.412 212 P HA 0.124 nan 4.420 nan 0.000 0.271 212 P C 0.325 177.475 177.300 -0.251 0.000 1.216 212 P CA -0.311 62.494 63.100 -0.492 0.000 0.776 212 P CB 0.579 31.877 31.700 -0.669 0.000 0.881 213 I N 0.843 121.309 120.570 -0.174 0.000 2.532 213 I HA 0.451 4.622 4.170 0.000 0.000 0.292 213 I C -2.390 173.672 176.117 -0.093 0.000 1.014 213 I CA -2.540 58.691 61.300 -0.115 0.000 1.340 213 I CB 0.840 38.781 38.000 -0.099 0.000 1.422 213 I HN 0.168 nan 8.210 nan 0.000 0.528 214 P HA 0.140 nan 4.420 nan 0.000 0.266 214 P C -0.753 176.554 177.300 0.011 0.000 1.193 214 P CA 0.121 63.214 63.100 -0.012 0.000 0.770 214 P CB 0.361 32.087 31.700 0.043 0.000 0.836 215 I N -0.849 119.720 120.570 -0.002 0.000 2.433 215 I HA 0.481 4.651 4.170 0.000 0.000 0.292 215 I C -0.503 175.628 176.117 0.023 0.000 1.001 215 I CA -0.704 60.567 61.300 -0.048 0.000 1.119 215 I CB 1.803 39.685 38.000 -0.197 0.000 1.289 215 I HN 0.315 nan 8.210 nan 0.000 0.438 216 H N 4.898 123.819 119.070 -0.249 0.000 2.459 216 H HA 0.379 4.935 4.556 0.000 0.000 0.332 216 H C -1.538 173.637 175.328 -0.254 0.000 1.094 216 H CA -0.620 55.316 56.048 -0.185 0.000 1.224 216 H CB 1.971 31.664 29.762 -0.115 0.000 1.449 216 H HN 0.566 nan 8.280 nan 0.000 0.484 217 Y N 1.892 122.144 120.300 -0.081 0.000 2.353 217 Y HA 0.175 4.725 4.550 0.000 0.000 0.340 217 Y C 0.199 176.061 175.900 -0.064 0.000 0.972 217 Y CA -0.347 57.694 58.100 -0.098 0.000 1.157 217 Y CB 0.794 39.151 38.460 -0.171 0.000 1.157 217 Y HN 0.578 nan 8.280 nan 0.000 0.495 218 c N 1.618 120.271 118.600 0.088 0.000 2.354 218 c HA 0.810 5.380 4.570 0.000 0.000 0.381 218 c C 0.595 174.734 174.090 0.081 0.000 1.240 218 c CA -1.248 55.127 56.329 0.077 0.000 2.089 218 c CB 0.778 43.317 42.510 0.048 0.000 2.234 218 c HN 0.908 nan 8.230 nan 0.000 0.544 219 A N 1.690 124.559 122.820 0.082 0.000 2.520 219 A HA 0.468 4.788 4.320 0.000 0.000 0.245 219 A C -2.358 175.270 177.584 0.074 0.000 1.072 219 A CA -0.217 51.874 52.037 0.090 0.000 0.761 219 A CB -0.833 18.236 19.000 0.116 0.000 1.004 219 A HN 0.745 nan 8.150 nan 0.000 0.499 220 P HA 0.439 nan 4.420 nan 0.000 0.288 220 P C -0.197 177.179 177.300 0.127 0.000 1.267 220 P CA -0.186 62.924 63.100 0.017 0.000 0.815 220 P CB 1.171 32.790 31.700 -0.136 0.000 0.989 221 A N 2.665 125.552 122.820 0.113 0.000 2.589 221 A HA 0.300 4.620 4.320 0.000 0.000 0.259 221 A C 1.498 179.244 177.584 0.269 0.000 1.000 221 A CA 1.108 53.232 52.037 0.145 0.000 0.847 221 A CB -1.704 17.354 19.000 0.096 0.000 0.885 221 A HN 0.964 nan 8.150 nan 0.000 0.508 222 G N 0.798 109.731 108.800 0.221 0.000 2.176 222 G HA2 -0.163 3.797 3.960 0.000 0.000 0.232 222 G HA3 -0.163 3.797 3.960 0.000 0.000 0.232 222 G C -0.088 174.821 174.900 0.016 0.000 0.986 222 G CA 0.343 45.528 45.100 0.141 0.000 0.643 222 G HN 0.911 nan 8.290 nan 0.000 0.522 223 F N 0.106 120.065 119.950 0.015 0.000 2.814 223 F HA 0.924 5.451 4.527 0.000 0.000 0.353 223 F C 0.430 176.242 175.800 0.019 0.000 1.177 223 F CA -0.629 57.379 58.000 0.014 0.000 1.036 223 F CB 1.494 40.503 39.000 0.016 0.000 1.455 223 F HN 0.568 nan 8.300 nan 0.000 0.520 224 A N 0.150 123.120 122.820 0.250 0.000 2.587 224 A HA 0.810 5.130 4.320 0.000 0.000 0.293 224 A C -1.722 175.951 177.584 0.148 0.000 1.087 224 A CA -0.576 51.551 52.037 0.149 0.000 0.692 224 A CB 1.269 20.321 19.000 0.087 0.000 1.291 224 A HN 0.577 nan 8.150 nan 0.000 0.407 225 I N 1.734 122.384 120.570 0.134 0.000 2.339 225 I HA 0.342 4.512 4.170 0.000 0.000 0.290 225 I C -0.712 175.497 176.117 0.153 0.000 0.994 225 I CA -0.257 61.139 61.300 0.160 0.000 1.191 225 I CB 1.205 39.322 38.000 0.196 0.000 1.343 225 I HN 0.446 nan 8.210 nan 0.000 0.458 226 L N 6.710 128.015 121.223 0.138 0.000 2.322 226 L HA 0.550 4.890 4.340 0.000 0.000 0.279 226 L C -0.125 176.864 176.870 0.199 0.000 1.036 226 L CA -0.668 54.243 54.840 0.119 0.000 0.807 226 L CB 1.557 43.629 42.059 0.021 0.000 1.226 226 L HN 0.553 nan 8.230 nan 0.000 0.433 227 K N 1.803 122.274 120.400 0.118 0.000 2.378 227 K HA 0.347 4.667 4.320 0.000 0.000 0.252 227 K C -1.338 175.195 176.600 -0.112 0.000 0.931 227 K CA -0.613 55.621 56.287 -0.089 0.000 0.794 227 K CB 2.165 34.478 32.500 -0.311 0.000 1.181 227 K HN 0.677 nan 8.250 nan 0.000 0.425 228 c N 5.702 124.035 118.600 -0.446 0.000 2.192 228 c HA 0.278 4.848 4.570 0.000 0.000 0.337 228 c C 1.019 174.859 174.090 -0.417 0.000 1.103 228 c CA -0.706 55.228 56.329 -0.659 0.000 1.581 228 c CB -1.616 40.083 42.510 -1.352 0.000 2.070 228 c HN 0.858 nan 8.230 nan 0.000 0.485 229 N N 3.120 121.655 118.700 -0.275 0.000 2.443 229 N HA -0.100 4.640 4.740 0.000 0.000 0.184 229 N C 0.658 176.073 175.510 -0.158 0.000 1.037 229 N CA 0.529 53.464 53.050 -0.191 0.000 0.896 229 N CB -0.293 38.116 38.487 -0.131 0.000 0.959 229 N HN 0.755 nan 8.380 nan 0.000 0.442 230 N N 2.669 121.252 118.700 -0.195 0.000 2.359 230 N HA -0.107 4.633 4.740 0.000 0.000 0.261 230 N C 1.168 176.654 175.510 -0.040 0.000 1.267 230 N CA 0.262 53.241 53.050 -0.118 0.000 0.864 230 N CB 0.756 39.154 38.487 -0.148 0.000 1.063 230 N HN 0.321 nan 8.380 nan 0.000 0.474 231 K N 1.530 121.917 120.400 -0.021 0.000 2.152 231 K HA -0.077 4.243 4.320 0.000 0.000 0.206 231 K C 0.006 176.628 176.600 0.036 0.000 1.048 231 K CA 1.079 57.367 56.287 0.002 0.000 0.933 231 K CB -0.010 32.484 32.500 -0.009 0.000 0.721 231 K HN 0.335 nan 8.250 nan 0.000 0.447 232 T N 1.135 115.721 114.554 0.053 0.000 3.141 232 T HA 0.305 4.655 4.350 0.000 0.000 0.377 232 T C -1.924 172.861 174.700 0.143 0.000 1.258 232 T CA -0.642 61.495 62.100 0.062 0.000 1.263 232 T CB 0.114 68.995 68.868 0.022 0.000 1.066 232 T HN 0.197 nan 8.240 nan 0.000 0.546 233 F N 4.012 123.947 119.950 -0.025 0.000 2.507 233 F HA 0.455 4.982 4.527 0.000 0.000 0.325 233 F C -0.286 175.511 175.800 -0.005 0.000 1.116 233 F CA -1.675 56.311 58.000 -0.024 0.000 0.930 233 F CB 1.324 40.282 39.000 -0.071 0.000 1.146 233 F HN 0.435 nan 8.300 nan 0.000 0.447 234 N N 4.888 123.224 118.700 -0.605 0.000 2.645 234 N HA 0.292 5.032 4.740 0.000 0.000 0.233 234 N C 0.990 176.059 175.510 -0.735 0.000 1.058 234 N CA 0.063 52.813 53.050 -0.501 0.000 0.942 234 N CB 1.188 39.574 38.487 -0.168 0.000 1.210 234 N HN 0.909 nan 8.380 nan 0.000 0.512 235 G N 3.322 111.747 108.800 -0.625 0.000 3.351 235 G HA2 -0.483 3.477 3.960 0.000 0.000 0.389 235 G HA3 -0.483 3.477 3.960 0.000 0.000 0.389 235 G C 0.552 175.311 174.900 -0.235 0.000 2.097 235 G CA 1.892 46.779 45.100 -0.355 0.000 2.376 235 G HN 0.755 nan 8.290 nan 0.000 0.948 236 T N -0.516 114.017 114.554 -0.035 0.000 2.779 236 T HA 0.625 4.975 4.350 0.000 0.000 0.296 236 T C 0.446 175.206 174.700 0.100 0.000 0.938 236 T CA 0.587 62.769 62.100 0.137 0.000 1.119 236 T CB 1.317 70.327 68.868 0.237 0.000 0.891 236 T HN 2.212 nan 8.240 nan 0.000 0.526 237 G N 3.272 112.240 108.800 0.280 0.000 2.361 237 G HA2 0.318 4.278 3.960 0.000 0.000 0.331 237 G HA3 0.318 4.278 3.960 0.000 0.000 0.331 237 G C -3.460 171.742 174.900 0.502 0.000 1.324 237 G CA -1.043 44.264 45.100 0.344 0.000 0.984 237 G HN 0.684 nan 8.290 nan 0.000 0.586 238 P HA 0.501 nan 4.420 nan 0.000 0.286 238 P C -0.610 176.750 177.300 0.100 0.000 1.261 238 P CA -0.365 62.877 63.100 0.238 0.000 0.821 238 P CB 1.877 33.663 31.700 0.143 0.000 1.013 239 c N 2.753 121.341 118.600 -0.020 0.000 2.301 239 c HA 0.344 4.914 4.570 0.000 0.000 0.323 239 c C 2.101 176.118 174.090 -0.122 0.000 1.265 239 c CA 0.093 56.229 56.329 -0.322 0.000 1.503 239 c CB -0.041 42.087 42.510 -0.635 0.000 2.195 239 c HN 0.791 nan 8.230 nan 0.000 0.477 240 T N 2.624 117.105 114.554 -0.123 0.000 2.770 240 T HA -0.045 4.305 4.350 0.000 0.000 0.258 240 T C 0.990 175.647 174.700 -0.072 0.000 1.039 240 T CA 1.214 63.276 62.100 -0.064 0.000 1.143 240 T CB -0.441 68.400 68.868 -0.045 0.000 0.866 240 T HN 0.762 nan 8.240 nan 0.000 0.428 241 N N 2.245 120.880 118.700 -0.109 0.000 2.739 241 N HA 0.183 4.924 4.740 0.000 0.000 0.266 241 N C -0.831 174.609 175.510 -0.118 0.000 1.168 241 N CA 0.001 52.992 53.050 -0.097 0.000 1.055 241 N CB 0.221 38.648 38.487 -0.099 0.000 1.393 241 N HN 0.277 nan 8.380 nan 0.000 0.514 242 V N 1.856 121.732 119.914 -0.065 0.000 3.019 242 V HA 0.823 4.943 4.120 0.000 0.000 0.317 242 V C -0.539 175.549 176.094 -0.011 0.000 1.094 242 V CA -0.338 61.946 62.300 -0.027 0.000 1.000 242 V CB 2.016 33.880 31.823 0.068 0.000 1.060 242 V HN 0.710 nan 8.190 nan 0.000 0.443 243 S N 2.233 117.936 115.700 0.005 0.000 2.615 243 S HA 0.565 5.035 4.470 0.000 0.000 0.269 243 S C -0.760 173.856 174.600 0.027 0.000 1.161 243 S CA -0.652 57.551 58.200 0.006 0.000 0.817 243 S CB 1.664 64.857 63.200 -0.012 0.000 1.131 243 S HN 0.822 nan 8.310 nan 0.000 0.467 244 T N 1.571 116.143 114.554 0.029 0.000 2.882 244 T HA 0.696 5.046 4.350 0.000 0.000 0.287 244 T C 0.059 174.792 174.700 0.055 0.000 0.992 244 T CA -0.269 61.858 62.100 0.047 0.000 1.076 244 T CB 0.951 69.842 68.868 0.039 0.000 0.961 244 T HN 1.415 nan 8.240 nan 0.000 0.490 245 V N 1.334 121.299 119.914 0.085 0.000 3.040 245 V HA 0.599 4.719 4.120 0.000 0.000 0.312 245 V C 0.640 176.800 176.094 0.109 0.000 1.115 245 V CA -0.940 61.421 62.300 0.101 0.000 0.998 245 V CB 2.063 33.973 31.823 0.145 0.000 1.042 245 V HN 0.587 nan 8.190 nan 0.000 0.433 246 Q N 0.958 120.820 119.800 0.102 0.000 2.033 246 Q HA 0.279 4.619 4.340 0.000 0.000 0.196 246 Q C 0.413 176.477 176.000 0.107 0.000 0.970 246 Q CA 1.923 57.781 55.803 0.092 0.000 0.828 246 Q CB -0.079 28.704 28.738 0.076 0.000 0.895 246 Q HN 0.981 nan 8.270 nan 0.000 0.440 247 c N -0.829 117.848 118.600 0.128 0.000 3.080 247 c HA 0.640 5.210 4.570 0.000 0.000 0.307 247 c C 0.058 174.235 174.090 0.146 0.000 1.311 247 c CA -0.633 55.772 56.329 0.126 0.000 1.533 247 c CB 1.125 43.717 42.510 0.135 0.000 1.970 247 c HN 0.589 nan 8.230 nan 0.000 0.467 248 T N -0.530 114.051 114.554 0.044 0.000 2.726 248 T HA 0.287 4.637 4.350 0.000 0.000 0.294 248 T C 0.227 174.912 174.700 -0.025 0.000 1.013 248 T CA 0.024 62.096 62.100 -0.045 0.000 0.996 248 T CB 0.166 68.743 68.868 -0.486 0.000 1.016 248 T HN 0.883 nan 8.240 nan 0.000 0.529 249 H N -0.612 118.433 119.070 -0.042 0.000 2.603 249 H HA 0.378 4.934 4.556 0.000 0.000 0.370 249 H C 0.754 175.799 175.328 -0.472 0.000 1.225 249 H CA -0.772 55.172 56.048 -0.174 0.000 1.410 249 H CB -0.372 29.387 29.762 -0.006 0.000 1.495 249 H HN 0.943 nan 8.280 nan 0.000 0.602 250 G N 1.105 109.398 108.800 -0.845 0.000 2.313 250 G HA2 0.357 4.317 3.960 0.000 0.000 0.250 250 G HA3 0.357 4.317 3.960 0.000 0.000 0.250 250 G C -0.152 174.430 174.900 -0.531 0.000 1.281 250 G CA -0.519 44.109 45.100 -0.786 0.000 0.917 250 G HN 0.622 nan 8.290 nan 0.000 0.501 251 I N 2.723 123.056 120.570 -0.396 0.000 2.362 251 I HA 0.269 4.439 4.170 0.000 0.000 0.289 251 I C 0.407 176.473 176.117 -0.085 0.000 0.994 251 I CA -0.674 60.478 61.300 -0.247 0.000 1.158 251 I CB 1.716 39.593 38.000 -0.205 0.000 1.315 251 I HN 0.343 nan 8.210 nan 0.000 0.451 252 R N 7.451 127.938 120.500 -0.022 0.000 2.419 252 R HA 0.244 4.584 4.340 0.000 0.000 0.305 252 R C -2.290 174.047 176.300 0.062 0.000 1.242 252 R CA -1.593 54.511 56.100 0.007 0.000 1.105 252 R CB -0.065 30.246 30.300 0.017 0.000 1.116 252 R HN 0.343 nan 8.270 nan 0.000 0.523 253 P HA -0.024 nan 4.420 nan 0.000 0.261 253 P C -0.540 176.937 177.300 0.296 0.000 1.203 253 P CA 0.214 63.396 63.100 0.137 0.000 0.767 253 P CB 0.846 32.560 31.700 0.025 0.000 0.785 254 V N 5.285 125.457 119.914 0.430 0.000 2.524 254 V HA 0.124 4.244 4.120 0.000 0.000 0.297 254 V C 0.259 176.505 176.094 0.254 0.000 1.035 254 V CA -0.821 61.679 62.300 0.334 0.000 0.867 254 V CB 2.318 34.255 31.823 0.189 0.000 1.004 254 V HN 0.253 nan 8.190 nan 0.000 0.426 255 V N 5.441 125.483 119.914 0.213 0.000 2.432 255 V HA 0.752 4.872 4.120 0.000 0.000 0.271 255 V C 0.350 176.394 176.094 -0.084 0.000 1.046 255 V CA 0.427 62.622 62.300 -0.176 0.000 0.945 255 V CB 1.137 32.657 31.823 -0.505 0.000 0.992 255 V HN 1.147 nan 8.190 nan 0.000 0.471 256 S N 3.113 118.721 115.700 -0.152 0.000 2.656 256 S HA 0.704 5.174 4.470 0.000 0.000 0.265 256 S C -0.612 173.974 174.600 -0.023 0.000 1.132 256 S CA -0.378 57.821 58.200 -0.001 0.000 0.819 256 S CB 2.113 65.394 63.200 0.136 0.000 1.119 256 S HN 0.898 nan 8.310 nan 0.000 0.476 257 T N -1.895 112.722 114.554 0.104 0.000 2.916 257 T HA 0.715 5.065 4.350 0.000 0.000 0.292 257 T C 0.392 175.198 174.700 0.177 0.000 1.055 257 T CA 0.006 62.158 62.100 0.087 0.000 1.009 257 T CB 1.528 70.427 68.868 0.052 0.000 1.118 257 T HN 1.006 nan 8.240 nan 0.000 0.497 258 Q N -0.560 119.280 119.800 0.068 0.000 2.306 258 Q HA -0.228 4.112 4.340 0.000 0.000 0.179 258 Q C -0.243 175.771 176.000 0.024 0.000 2.892 258 Q CA 1.761 57.586 55.803 0.036 0.000 0.250 258 Q CB -1.592 27.181 28.738 0.059 0.000 0.245 258 Q HN 0.734 nan 8.270 nan 0.000 0.415 259 L N 1.544 122.737 121.223 -0.049 0.000 2.313 259 L HA 0.546 4.886 4.340 0.000 0.000 0.283 259 L C -0.303 176.531 176.870 -0.060 0.000 1.013 259 L CA -0.612 54.143 54.840 -0.143 0.000 0.816 259 L CB 1.282 43.021 42.059 -0.533 0.000 1.236 259 L HN 0.061 nan 8.230 nan 0.000 0.419 260 L N 4.847 126.058 121.223 -0.021 0.000 2.276 260 L HA 0.484 4.824 4.340 0.000 0.000 0.286 260 L C -0.357 176.509 176.870 -0.005 0.000 1.061 260 L CA -0.212 54.629 54.840 0.002 0.000 0.807 260 L CB 0.982 43.054 42.059 0.021 0.000 1.177 260 L HN 0.430 nan 8.230 nan 0.000 0.429 261 L N 3.473 124.698 121.223 0.003 0.000 2.334 261 L HA 0.486 4.826 4.340 0.000 0.000 0.273 261 L C 0.401 177.283 176.870 0.020 0.000 1.013 261 L CA -0.944 53.888 54.840 -0.013 0.000 0.816 261 L CB 1.292 43.320 42.059 -0.052 0.000 1.278 261 L HN 0.568 nan 8.230 nan 0.000 0.431 262 N N 0.209 118.914 118.700 0.009 0.000 2.693 262 N HA -0.170 4.570 4.740 0.000 0.000 0.249 262 N C 0.092 175.635 175.510 0.055 0.000 1.119 262 N CA 1.134 54.199 53.050 0.025 0.000 0.717 262 N CB -1.003 37.495 38.487 0.018 0.000 1.071 262 N HN 0.971 nan 8.380 nan 0.000 0.555 263 G N -1.720 107.120 108.800 0.067 0.000 2.532 263 G HA2 0.579 4.539 3.960 0.000 0.000 0.291 263 G HA3 0.579 4.539 3.960 0.000 0.000 0.291 263 G C -0.059 174.906 174.900 0.108 0.000 1.349 263 G CA -0.331 44.831 45.100 0.104 0.000 1.038 263 G HN 0.158 nan 8.290 nan 0.000 0.518 264 S N -1.079 114.711 115.700 0.150 0.000 2.585 264 S HA 0.363 4.833 4.470 0.000 0.000 0.273 264 S C 0.089 174.739 174.600 0.083 0.000 1.339 264 S CA -0.215 58.062 58.200 0.129 0.000 1.028 264 S CB 0.566 63.862 63.200 0.161 0.000 0.906 264 S HN 0.328 nan 8.310 nan 0.000 0.528 265 L N 1.620 122.876 121.223 0.054 0.000 2.334 265 L HA 0.638 4.978 4.340 0.000 0.000 0.272 265 L C 0.387 177.268 176.870 0.019 0.000 1.020 265 L CA -0.977 53.880 54.840 0.027 0.000 0.812 265 L CB 1.193 43.262 42.059 0.016 0.000 1.264 265 L HN 0.665 nan 8.230 nan 0.000 0.439 266 A N 1.342 124.161 122.820 -0.003 0.000 2.401 266 A HA 0.224 4.544 4.320 0.000 0.000 0.259 266 A C 0.763 178.341 177.584 -0.009 0.000 1.103 266 A CA -0.214 51.816 52.037 -0.013 0.000 0.789 266 A CB 0.383 19.359 19.000 -0.041 0.000 1.035 266 A HN 0.940 nan 8.150 nan 0.000 0.491 267 E N 1.061 121.259 120.200 -0.004 0.000 2.008 267 E HA -0.107 4.243 4.350 0.000 0.000 0.191 267 E C 1.117 177.709 176.600 -0.014 0.000 0.986 267 E CA 0.942 57.337 56.400 -0.008 0.000 0.807 267 E CB -0.007 29.689 29.700 -0.007 0.000 0.766 267 E HN 0.774 nan 8.360 nan 0.000 0.450 268 E N 1.086 121.277 120.200 -0.015 0.000 3.798 268 E HA 0.040 4.390 4.350 0.000 0.000 0.565 268 E C 0.527 177.111 176.600 -0.026 0.000 0.242 268 E CA 0.308 56.697 56.400 -0.019 0.000 3.433 268 E CB -0.156 29.534 29.700 -0.017 0.000 2.362 268 E HN 0.144 nan 8.360 nan 0.000 0.333 269 E N 0.184 120.366 120.200 -0.031 0.000 2.605 269 E HA 0.156 4.506 4.350 0.000 0.000 0.255 269 E C -0.095 176.477 176.600 -0.046 0.000 1.369 269 E CA -0.423 55.953 56.400 -0.039 0.000 1.017 269 E CB 0.452 30.128 29.700 -0.041 0.000 1.086 269 E HN 0.007 nan 8.360 nan 0.000 0.605 270 V N 1.159 121.039 119.914 -0.055 0.000 2.811 270 V HA 0.086 4.206 4.120 0.000 0.000 0.302 270 V C 0.147 176.206 176.094 -0.057 0.000 1.063 270 V CA -0.130 62.133 62.300 -0.062 0.000 1.088 270 V CB 0.974 32.750 31.823 -0.078 0.000 0.982 270 V HN 0.290 nan 8.190 nan 0.000 0.485 271 V N 5.179 125.057 119.914 -0.061 0.000 2.680 271 V HA 0.585 4.706 4.120 0.000 0.000 0.309 271 V C -0.337 175.743 176.094 -0.024 0.000 1.052 271 V CA -0.574 61.692 62.300 -0.057 0.000 0.908 271 V CB 1.892 33.653 31.823 -0.104 0.000 1.001 271 V HN 0.818 nan 8.190 nan 0.000 0.431 272 I N 1.463 122.056 120.570 0.040 0.000 2.468 272 I HA 0.727 4.897 4.170 0.000 0.000 0.284 272 I C -0.484 175.798 176.117 0.274 0.000 1.038 272 I CA -0.604 60.783 61.300 0.145 0.000 1.083 272 I CB 1.462 39.589 38.000 0.211 0.000 1.223 272 I HN 0.466 nan 8.210 nan 0.000 0.443 273 R N 3.795 124.399 120.500 0.174 0.000 2.732 273 R HA 0.834 5.174 4.340 0.000 0.000 0.278 273 R C -0.587 175.757 176.300 0.073 0.000 0.976 273 R CA -0.853 55.370 56.100 0.205 0.000 0.963 273 R CB 2.239 32.622 30.300 0.139 0.000 1.150 273 R HN 0.816 nan 8.270 nan 0.000 0.478 274 S N -0.039 115.580 115.700 -0.135 0.000 2.611 274 S HA 0.194 4.665 4.470 0.000 0.000 0.268 274 S C 0.152 174.106 174.600 -1.076 0.000 1.156 274 S CA -0.796 56.970 58.200 -0.723 0.000 0.817 274 S CB 1.596 64.004 63.200 -1.319 0.000 1.122 274 S HN 0.248 nan 8.310 nan 0.000 0.466 275 V N 1.761 120.704 119.914 -1.620 0.000 3.235 275 V HA 0.413 4.533 4.120 0.000 0.000 0.259 275 V C 0.648 176.365 176.094 -0.629 0.000 1.133 275 V CA 0.601 62.053 62.300 -1.414 0.000 1.128 275 V CB -0.889 30.198 31.823 -1.226 0.000 0.757 275 V HN 0.744 nan 8.190 nan 0.000 0.469 276 N N -0.685 117.696 118.700 -0.532 0.000 3.261 276 N HA 0.162 4.902 4.740 0.000 0.000 0.227 276 N C -0.177 175.228 175.510 -0.175 0.000 1.338 276 N CA -0.346 52.561 53.050 -0.239 0.000 0.833 276 N CB 0.487 38.865 38.487 -0.180 0.000 1.606 276 N HN 0.036 nan 8.380 nan 0.000 0.649 277 F N 0.615 120.510 119.950 -0.091 0.000 2.333 277 F HA -0.079 4.448 4.527 0.000 0.000 0.300 277 F C 2.333 178.202 175.800 0.115 0.000 1.083 277 F CA 1.253 59.259 58.000 0.011 0.000 1.395 277 F CB -0.059 38.842 39.000 -0.166 0.000 1.056 277 F HN 0.378 nan 8.300 nan 0.000 0.529 278 T N -2.277 112.397 114.554 0.201 0.000 2.904 278 T HA -0.154 4.196 4.350 0.000 0.000 0.267 278 T C 0.770 175.520 174.700 0.083 0.000 1.059 278 T CA 0.795 62.986 62.100 0.151 0.000 1.137 278 T CB -0.275 68.639 68.868 0.078 0.000 0.879 278 T HN -0.008 nan 8.240 nan 0.000 0.467 279 D N 2.669 123.081 120.400 0.020 0.000 2.374 279 D HA 0.091 4.731 4.640 0.000 0.000 0.240 279 D C 0.893 177.174 176.300 -0.033 0.000 1.229 279 D CA -0.500 53.484 54.000 -0.027 0.000 0.895 279 D CB 0.225 40.981 40.800 -0.074 0.000 1.046 279 D HN 0.207 nan 8.370 nan 0.000 0.498 280 N N 3.076 121.758 118.700 -0.030 0.000 2.519 280 N HA -0.161 4.579 4.740 0.000 0.000 0.186 280 N C 1.102 176.568 175.510 -0.073 0.000 1.062 280 N CA 0.968 53.981 53.050 -0.061 0.000 0.910 280 N CB -0.198 38.235 38.487 -0.090 0.000 0.958 280 N HN 0.251 nan 8.380 nan 0.000 0.445 281 A N -0.636 122.144 122.820 -0.068 0.000 2.238 281 A HA 0.101 4.421 4.320 0.000 0.000 0.210 281 A C 0.485 178.021 177.584 -0.080 0.000 1.179 281 A CA 0.019 52.016 52.037 -0.067 0.000 0.827 281 A CB 0.073 19.039 19.000 -0.057 0.000 0.856 281 A HN 0.016 nan 8.150 nan 0.000 0.488 282 K N 1.244 121.580 120.400 -0.107 0.000 2.172 282 K HA 0.339 4.659 4.320 0.000 0.000 0.276 282 K C -0.448 176.070 176.600 -0.137 0.000 1.013 282 K CA -0.133 56.061 56.287 -0.155 0.000 0.913 282 K CB 0.808 33.152 32.500 -0.260 0.000 1.055 282 K HN 0.079 nan 8.250 nan 0.000 0.461 283 T N 3.160 117.650 114.554 -0.106 0.000 2.916 283 T HA 0.191 4.541 4.350 0.000 0.000 0.303 283 T C 0.708 175.381 174.700 -0.045 0.000 1.025 283 T CA 0.041 62.117 62.100 -0.040 0.000 1.142 283 T CB 0.117 68.992 68.868 0.013 0.000 0.947 283 T HN 0.283 nan 8.240 nan 0.000 0.544 284 I N 4.248 124.827 120.570 0.015 0.000 2.330 284 I HA 0.355 4.525 4.170 0.000 0.000 0.289 284 I C 0.086 176.259 176.117 0.094 0.000 1.001 284 I CA -0.546 60.773 61.300 0.032 0.000 1.193 284 I CB 1.125 39.207 38.000 0.138 0.000 1.345 284 I HN 0.463 nan 8.210 nan 0.000 0.461 285 I N 7.299 127.937 120.570 0.114 0.000 2.291 285 I HA 0.197 4.368 4.170 0.000 0.000 0.292 285 I C -0.233 175.918 176.117 0.057 0.000 1.064 285 I CA -0.504 60.847 61.300 0.086 0.000 1.269 285 I CB 1.019 39.064 38.000 0.075 0.000 1.418 285 I HN 0.229 nan 8.210 nan 0.000 0.485 286 V N 6.874 126.820 119.914 0.053 0.000 2.407 286 V HA 0.240 4.360 4.120 0.000 0.000 0.278 286 V C 0.078 176.169 176.094 -0.004 0.000 1.037 286 V CA -0.469 61.850 62.300 0.031 0.000 0.900 286 V CB 1.410 33.259 31.823 0.042 0.000 0.983 286 V HN 0.708 nan 8.190 nan 0.000 0.459 287 Q N 4.543 124.320 119.800 -0.037 0.000 2.331 287 Q HA 0.602 4.943 4.340 0.000 0.000 0.267 287 Q C -1.284 174.686 176.000 -0.049 0.000 1.006 287 Q CA -0.665 55.108 55.803 -0.050 0.000 0.818 287 Q CB 1.623 30.299 28.738 -0.104 0.000 1.276 287 Q HN 0.717 nan 8.270 nan 0.000 0.450 288 L N 2.849 124.051 121.223 -0.035 0.000 2.439 288 L HA 0.302 4.642 4.340 0.000 0.000 0.261 288 L C 0.932 177.781 176.870 -0.035 0.000 1.153 288 L CA -0.510 54.303 54.840 -0.045 0.000 0.808 288 L CB 0.516 42.553 42.059 -0.037 0.000 1.126 288 L HN 0.790 nan 8.230 nan 0.000 0.460 289 N N -1.759 116.916 118.700 -0.042 0.000 2.282 289 N HA 0.030 4.770 4.740 0.000 0.000 0.185 289 N C -0.210 175.285 175.510 -0.024 0.000 1.099 289 N CA -0.100 52.932 53.050 -0.030 0.000 0.878 289 N CB 0.656 39.121 38.487 -0.035 0.000 0.993 289 N HN 0.487 nan 8.380 nan 0.000 0.481 290 T N 0.084 114.620 114.554 -0.030 0.000 2.928 290 T HA 0.404 4.754 4.350 0.000 0.000 0.296 290 T C -0.549 174.142 174.700 -0.014 0.000 1.000 290 T CA -0.627 61.460 62.100 -0.022 0.000 0.989 290 T CB 1.813 70.663 68.868 -0.030 0.000 1.005 290 T HN 0.020 nan 8.240 nan 0.000 0.442 291 S N 1.450 117.149 115.700 -0.002 0.000 2.598 291 S HA 0.504 4.974 4.470 0.000 0.000 0.256 291 S C -0.137 174.473 174.600 0.016 0.000 1.350 291 S CA -0.576 57.629 58.200 0.007 0.000 0.984 291 S CB 0.443 63.647 63.200 0.006 0.000 0.930 291 S HN 0.560 nan 8.310 nan 0.000 0.577 292 V N 1.718 121.648 119.914 0.028 0.000 2.671 292 V HA 0.187 4.307 4.120 0.000 0.000 0.292 292 V C -0.676 175.428 176.094 0.016 0.000 1.115 292 V CA -0.657 61.672 62.300 0.048 0.000 0.918 292 V CB 1.637 33.538 31.823 0.130 0.000 1.036 292 V HN 0.851 nan 8.190 nan 0.000 0.445 293 E N 3.965 124.165 120.200 0.001 0.000 2.376 293 E HA 0.379 4.729 4.350 0.000 0.000 0.266 293 E C -0.469 176.103 176.600 -0.047 0.000 1.009 293 E CA 0.077 56.462 56.400 -0.025 0.000 0.902 293 E CB 1.863 31.552 29.700 -0.018 0.000 0.972 293 E HN 0.586 nan 8.360 nan 0.000 0.439 294 I N 3.323 123.844 120.570 -0.082 0.000 2.418 294 I HA 0.236 4.406 4.170 0.000 0.000 0.287 294 I C -1.351 174.705 176.117 -0.102 0.000 1.008 294 I CA -0.846 60.388 61.300 -0.110 0.000 1.104 294 I CB 0.864 38.759 38.000 -0.175 0.000 1.264 294 I HN 0.407 nan 8.210 nan 0.000 0.438 295 N N 6.755 125.414 118.700 -0.068 0.000 2.408 295 N HA 0.517 5.257 4.740 0.000 0.000 0.280 295 N C -1.396 174.079 175.510 -0.059 0.000 1.002 295 N CA -0.265 52.748 53.050 -0.060 0.000 0.907 295 N CB 1.719 40.189 38.487 -0.029 0.000 1.161 295 N HN 0.468 nan 8.380 nan 0.000 0.488 296 c N 0.036 118.585 118.600 -0.086 0.000 2.779 296 c HA 0.822 5.392 4.570 0.000 0.000 0.314 296 c C 0.488 174.539 174.090 -0.066 0.000 1.231 296 c CA -0.701 55.587 56.329 -0.069 0.000 1.652 296 c CB 1.920 44.387 42.510 -0.072 0.000 2.198 296 c HN 0.688 nan 8.230 nan 0.000 0.483 297 T N -0.765 113.777 114.554 -0.020 0.000 2.903 297 T HA 0.561 4.911 4.350 0.000 0.000 0.299 297 T C 0.863 175.705 174.700 0.237 0.000 1.093 297 T CA 0.343 62.463 62.100 0.033 0.000 1.002 297 T CB 1.413 70.189 68.868 -0.153 0.000 1.127 297 T HN 0.951 nan 8.240 nan 0.000 0.488 298 G N 1.501 110.433 108.800 0.220 0.000 2.776 298 G HA2 0.419 4.379 3.960 0.000 0.000 0.209 298 G HA3 0.419 4.379 3.960 0.000 0.000 0.209 298 G C 0.715 175.631 174.900 0.027 0.000 1.145 298 G CA 0.438 45.605 45.100 0.110 0.000 0.791 298 G HN 1.015 nan 8.290 nan 0.000 0.530 330 H N -1.833 117.328 119.070 0.151 0.000 2.990 330 H HA 0.724 5.280 4.556 0.000 0.000 0.336 330 H C -1.665 173.764 175.328 0.169 0.000 1.306 330 H CA -0.854 55.281 56.048 0.146 0.000 1.118 330 H CB 1.386 31.201 29.762 0.089 0.000 1.856 330 H HN 0.053 nan 8.280 nan 0.000 0.538 331 c N 1.546 120.279 118.600 0.222 0.000 2.547 331 c HA 0.462 5.032 4.570 0.000 0.000 0.313 331 c C -0.296 173.871 174.090 0.129 0.000 1.191 331 c CA -0.653 55.749 56.329 0.122 0.000 1.474 331 c CB 1.030 43.624 42.510 0.140 0.000 2.081 331 c HN 0.677 nan 8.230 nan 0.000 0.476 332 N N 2.085 120.833 118.700 0.079 0.000 2.417 332 N HA 0.769 5.509 4.740 0.000 0.000 0.300 332 N C -1.101 174.404 175.510 -0.009 0.000 1.102 332 N CA -0.283 52.805 53.050 0.063 0.000 0.886 332 N CB 2.087 40.629 38.487 0.092 0.000 1.203 332 N HN 0.800 nan 8.380 nan 0.000 0.496 333 I N -0.100 120.454 120.570 -0.027 0.000 2.710 333 I HA 0.152 4.322 4.170 0.000 0.000 0.290 333 I C -0.750 175.361 176.117 -0.010 0.000 1.318 333 I CA -0.434 60.836 61.300 -0.051 0.000 1.045 333 I CB 1.539 39.445 38.000 -0.157 0.000 1.307 333 I HN 0.294 nan 8.210 nan 0.000 0.424 334 S N 6.693 122.408 115.700 0.025 0.000 2.629 334 S HA 0.027 4.497 4.470 0.000 0.000 0.302 334 S C 1.231 175.883 174.600 0.086 0.000 1.244 334 S CA 0.028 58.258 58.200 0.050 0.000 1.098 334 S CB 0.426 63.659 63.200 0.054 0.000 0.858 334 S HN 0.701 nan 8.310 nan 0.000 0.502 335 R N 3.054 123.595 120.500 0.068 0.000 2.127 335 R HA -0.170 4.170 4.340 0.000 0.000 0.238 335 R C 2.090 178.457 176.300 0.111 0.000 1.134 335 R CA 1.505 57.661 56.100 0.093 0.000 0.975 335 R CB -0.370 29.965 30.300 0.057 0.000 0.865 335 R HN 0.740 nan 8.270 nan 0.000 0.447 336 A N 1.163 124.030 122.820 0.078 0.000 1.840 336 A HA -0.109 4.211 4.320 0.000 0.000 0.214 336 A C 1.958 179.579 177.584 0.062 0.000 1.198 336 A CA 1.285 53.359 52.037 0.062 0.000 0.608 336 A CB -0.293 18.732 19.000 0.041 0.000 0.839 336 A HN 0.278 nan 8.150 nan 0.000 0.443 337 K N -1.220 119.221 120.400 0.069 0.000 2.009 337 K HA -0.202 4.118 4.320 0.000 0.000 0.210 337 K C 2.023 178.659 176.600 0.060 0.000 1.049 337 K CA 1.598 57.918 56.287 0.055 0.000 0.929 337 K CB -0.372 32.167 32.500 0.065 0.000 0.714 337 K HN 0.773 nan 8.250 nan 0.000 0.440 338 W N 2.601 123.858 121.300 -0.072 0.000 2.325 338 W HA -0.274 4.386 4.660 0.000 0.000 0.299 338 W C 1.688 178.145 176.519 -0.105 0.000 1.215 338 W CA 1.459 58.734 57.345 -0.116 0.000 1.244 338 W CB -0.220 29.158 29.460 -0.137 0.000 1.140 338 W HN 0.190 nan 8.180 nan 0.000 0.523 339 N N 0.934 119.615 118.700 -0.031 0.000 2.039 339 N HA -0.251 4.489 4.740 0.000 0.000 0.193 339 N C 1.568 177.026 175.510 -0.087 0.000 1.044 339 N CA 2.186 55.231 53.050 -0.007 0.000 0.847 339 N CB -1.258 37.293 38.487 0.106 0.000 1.030 339 N HN 0.320 nan 8.380 nan 0.000 0.422 340 N N -1.053 117.605 118.700 -0.071 0.000 2.094 340 N HA -0.167 4.573 4.740 0.000 0.000 0.191 340 N C 1.273 176.637 175.510 -0.245 0.000 1.023 340 N CA 1.977 54.971 53.050 -0.093 0.000 0.857 340 N CB -0.085 38.371 38.487 -0.051 0.000 1.013 340 N HN 0.463 nan 8.380 nan 0.000 0.426 341 T N -1.054 113.287 114.554 -0.355 0.000 2.915 341 T HA -0.050 4.300 4.350 0.000 0.000 0.269 341 T C 1.961 176.234 174.700 -0.712 0.000 1.071 341 T CA 0.673 62.485 62.100 -0.480 0.000 1.132 341 T CB -0.351 68.210 68.868 -0.512 0.000 0.878 341 T HN 0.160 nan 8.240 nan 0.000 0.479 342 L N 0.600 121.257 121.223 -0.943 0.000 2.072 342 L HA 0.098 4.438 4.340 0.000 0.000 0.205 342 L C 2.978 179.095 176.870 -1.254 0.000 1.079 342 L CA 1.265 55.382 54.840 -1.205 0.000 0.752 342 L CB -0.519 40.796 42.059 -1.240 0.000 0.906 342 L HN 0.228 nan 8.230 nan 0.000 0.436 343 K N 0.438 120.147 120.400 -1.152 0.000 2.063 343 K HA -0.253 4.067 4.320 0.000 0.000 0.208 343 K C 2.087 178.468 176.600 -0.365 0.000 1.048 343 K CA 1.697 57.502 56.287 -0.804 0.000 0.928 343 K CB -0.034 32.372 32.500 -0.158 0.000 0.713 343 K HN 0.360 nan 8.250 nan 0.000 0.442 344 Q N 0.251 119.863 119.800 -0.314 0.000 2.124 344 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 344 Q C 2.170 178.056 176.000 -0.190 0.000 0.977 344 Q CA 1.581 57.271 55.803 -0.189 0.000 0.850 344 Q CB -0.066 28.563 28.738 -0.182 0.000 0.901 344 Q HN 0.402 nan 8.270 nan 0.000 0.429 345 I N 0.327 120.716 120.570 -0.301 0.000 2.202 345 I HA -0.239 3.932 4.170 0.000 0.000 0.242 345 I C 2.369 178.400 176.117 -0.143 0.000 1.091 345 I CA 0.935 62.105 61.300 -0.218 0.000 1.368 345 I CB -0.335 37.504 38.000 -0.268 0.000 1.058 345 I HN 0.149 nan 8.210 nan 0.000 0.410 346 A N -0.452 122.249 122.820 -0.198 0.000 1.972 346 A HA -0.203 4.117 4.320 0.000 0.000 0.219 346 A C 2.448 180.177 177.584 0.241 0.000 1.169 346 A CA 2.026 53.999 52.037 -0.108 0.000 0.635 346 A CB -0.702 18.028 19.000 -0.450 0.000 0.810 346 A HN 0.362 nan 8.150 nan 0.000 0.446 347 S N -0.486 115.359 115.700 0.241 0.000 2.351 347 S HA -0.172 4.298 4.470 0.000 0.000 0.220 347 S C 2.146 176.772 174.600 0.044 0.000 1.035 347 S CA 1.596 59.907 58.200 0.185 0.000 1.031 347 S CB -0.234 63.015 63.200 0.082 0.000 0.928 347 S HN 0.494 nan 8.310 nan 0.000 0.433 348 K N 0.968 121.362 120.400 -0.009 0.000 2.152 348 K HA -0.019 4.301 4.320 0.000 0.000 0.206 348 K C 2.057 178.641 176.600 -0.026 0.000 1.048 348 K CA 0.857 57.121 56.287 -0.038 0.000 0.933 348 K CB -0.681 31.789 32.500 -0.050 0.000 0.721 348 K HN 0.415 nan 8.250 nan 0.000 0.447 349 L N 0.762 121.983 121.223 -0.004 0.000 2.007 349 L HA -0.150 4.190 4.340 0.000 0.000 0.205 349 L C 2.686 179.676 176.870 0.200 0.000 1.073 349 L CA 1.345 56.219 54.840 0.056 0.000 0.744 349 L CB -0.561 41.370 42.059 -0.213 0.000 0.898 349 L HN 0.210 nan 8.230 nan 0.000 0.435 350 R N 0.589 121.198 120.500 0.182 0.000 2.139 350 R HA -0.264 4.076 4.340 0.000 0.000 0.243 350 R C 1.897 178.257 176.300 0.100 0.000 1.145 350 R CA 2.007 58.225 56.100 0.198 0.000 0.976 350 R CB -0.717 29.695 30.300 0.186 0.000 0.866 350 R HN 0.461 nan 8.270 nan 0.000 0.449 351 E N 0.407 120.617 120.200 0.016 0.000 2.077 351 E HA -0.212 4.138 4.350 0.000 0.000 0.193 351 E C 2.113 178.631 176.600 -0.137 0.000 0.989 351 E CA 0.965 57.327 56.400 -0.065 0.000 0.800 351 E CB 0.079 29.727 29.700 -0.087 0.000 0.746 351 E HN 0.337 nan 8.360 nan 0.000 0.452 352 Q N -0.795 118.880 119.800 -0.209 0.000 2.172 352 Q HA -0.086 4.254 4.340 0.000 0.000 0.200 352 Q C 1.360 176.967 176.000 -0.654 0.000 0.964 352 Q CA 1.251 56.721 55.803 -0.555 0.000 0.855 352 Q CB 0.117 28.355 28.738 -0.834 0.000 0.918 352 Q HN 0.290 nan 8.270 nan 0.000 0.444 353 F N -1.497 118.419 119.950 -0.057 0.000 2.484 353 F HA 0.385 4.912 4.527 0.000 0.000 0.268 353 F C 1.214 177.010 175.800 -0.006 0.000 0.965 353 F CA 0.396 58.393 58.000 -0.006 0.000 1.119 353 F CB -0.122 38.919 39.000 0.069 0.000 1.153 353 F HN -0.074 nan 8.300 nan 0.000 0.689 354 G N -0.279 108.666 108.800 0.242 0.000 2.741 354 G HA2 0.254 4.214 3.960 0.000 0.000 0.293 354 G HA3 0.254 4.214 3.960 0.000 0.000 0.293 354 G C -0.654 174.298 174.900 0.087 0.000 1.457 354 G CA -0.525 44.649 45.100 0.123 0.000 1.098 354 G HN 0.182 nan 8.290 nan 0.000 0.536 355 N N 1.431 120.151 118.700 0.032 0.000 2.104 355 N HA -0.154 4.586 4.740 0.000 0.000 0.190 355 N C 1.294 176.811 175.510 0.012 0.000 1.024 355 N CA 0.733 53.779 53.050 -0.006 0.000 0.853 355 N CB 0.133 38.601 38.487 -0.032 0.000 1.008 355 N HN 0.375 nan 8.380 nan 0.000 0.424 356 N N 0.928 119.647 118.700 0.031 0.000 2.449 356 N HA 0.026 4.766 4.740 0.000 0.000 0.191 356 N C -0.226 175.329 175.510 0.074 0.000 1.161 356 N CA 0.575 53.651 53.050 0.043 0.000 0.863 356 N CB 0.297 38.803 38.487 0.031 0.000 0.980 356 N HN 0.169 nan 8.380 nan 0.000 0.458 357 K N 0.549 121.009 120.400 0.100 0.000 2.098 357 K HA 0.292 4.612 4.320 0.000 0.000 0.257 357 K C -0.102 176.603 176.600 0.176 0.000 0.999 357 K CA -0.021 56.338 56.287 0.120 0.000 0.924 357 K CB 0.826 33.404 32.500 0.131 0.000 1.028 357 K HN -0.149 nan 8.250 nan 0.000 0.466 358 T N 1.981 116.620 114.554 0.142 0.000 2.797 358 T HA 0.523 4.873 4.350 0.000 0.000 0.279 358 T C -0.379 174.388 174.700 0.111 0.000 0.991 358 T CA -0.646 61.548 62.100 0.157 0.000 0.979 358 T CB 0.722 69.650 68.868 0.100 0.000 0.943 358 T HN 0.160 nan 8.240 nan 0.000 0.444 359 I N 3.393 124.016 120.570 0.089 0.000 2.321 359 I HA 0.409 4.579 4.170 0.000 0.000 0.291 359 I C -0.173 175.903 176.117 -0.069 0.000 0.998 359 I CA -0.490 60.787 61.300 -0.038 0.000 1.227 359 I CB 0.787 38.654 38.000 -0.220 0.000 1.368 359 I HN 0.548 nan 8.210 nan 0.000 0.466 360 I N 5.951 126.465 120.570 -0.093 0.000 2.441 360 I HA 0.395 4.565 4.170 0.000 0.000 0.295 360 I C -0.944 175.108 176.117 -0.108 0.000 0.994 360 I CA -0.581 60.713 61.300 -0.011 0.000 1.144 360 I CB 1.314 39.333 38.000 0.031 0.000 1.314 360 I HN 0.282 nan 8.210 nan 0.000 0.445 361 F N 5.231 125.360 119.950 0.298 0.000 2.366 361 F HA 0.455 4.982 4.527 0.000 0.000 0.366 361 F C 0.290 176.278 175.800 0.314 0.000 1.096 361 F CA -0.628 57.583 58.000 0.352 0.000 1.060 361 F CB 0.989 40.239 39.000 0.416 0.000 1.282 361 F HN 0.285 nan 8.300 nan 0.000 0.450 362 K N 2.086 122.713 120.400 0.378 0.000 2.245 362 K HA 0.413 4.733 4.320 0.000 0.000 0.234 362 K C -0.262 176.499 176.600 0.269 0.000 1.021 362 K CA -1.143 55.307 56.287 0.273 0.000 0.898 362 K CB 1.496 34.083 32.500 0.144 0.000 1.163 362 K HN 0.609 nan 8.250 nan 0.000 0.459 363 Q N 0.070 119.993 119.800 0.206 0.000 2.396 363 Q HA 0.166 4.506 4.340 0.000 0.000 0.221 363 Q C -0.008 176.030 176.000 0.063 0.000 1.025 363 Q CA -0.549 55.349 55.803 0.157 0.000 0.946 363 Q CB 0.832 29.660 28.738 0.151 0.000 1.224 363 Q HN 0.430 nan 8.270 nan 0.000 0.539 364 S N 0.107 115.820 115.700 0.021 0.000 2.550 364 S HA -0.057 4.413 4.470 0.000 0.000 0.285 364 S C 0.661 175.271 174.600 0.017 0.000 1.326 364 S CA 0.172 58.371 58.200 -0.002 0.000 1.037 364 S CB 0.429 63.632 63.200 0.005 0.000 0.838 364 S HN 0.647 nan 8.310 nan 0.000 0.519 365 S N 2.203 117.905 115.700 0.003 0.000 2.496 365 S HA 0.395 4.865 4.470 0.000 0.000 0.224 365 S C 0.754 175.361 174.600 0.011 0.000 0.996 365 S CA 0.599 58.801 58.200 0.005 0.000 0.927 365 S CB -0.461 62.733 63.200 -0.010 0.000 0.774 365 S HN 1.297 nan 8.310 nan 0.000 0.524 366 G N -1.277 107.532 108.800 0.015 0.000 2.359 366 G HA2 0.470 4.430 3.960 0.000 0.000 0.303 366 G HA3 0.470 4.430 3.960 0.000 0.000 0.303 366 G C -0.297 174.616 174.900 0.022 0.000 1.293 366 G CA -0.424 44.688 45.100 0.021 0.000 0.964 366 G HN 1.000 nan 8.290 nan 0.000 0.531 367 G N -0.940 107.875 108.800 0.026 0.000 2.318 367 G HA2 0.437 4.397 3.960 0.000 0.000 0.367 367 G HA3 0.437 4.397 3.960 0.000 0.000 0.367 367 G C -0.814 174.112 174.900 0.042 0.000 1.260 367 G CA 0.306 45.423 45.100 0.028 0.000 1.055 367 G HN 1.296 nan 8.290 nan 0.000 0.484 368 D N 1.162 121.592 120.400 0.049 0.000 2.443 368 D HA 0.286 4.926 4.640 0.000 0.000 0.234 368 D C -1.056 175.307 176.300 0.105 0.000 1.172 368 D CA -0.494 53.548 54.000 0.070 0.000 0.878 368 D CB 0.620 41.466 40.800 0.076 0.000 1.204 368 D HN 0.065 nan 8.370 nan 0.000 0.453 369 P HA -0.151 nan 4.420 nan 0.000 0.215 369 P C 0.915 178.420 177.300 0.341 0.000 1.157 369 P CA 1.366 64.601 63.100 0.226 0.000 0.874 369 P CB 0.282 32.080 31.700 0.164 0.000 0.790 370 E N -0.988 119.414 120.200 0.337 0.000 2.130 370 E HA -0.164 4.186 4.350 0.000 0.000 0.196 370 E C 1.826 178.462 176.600 0.059 0.000 0.998 370 E CA 1.068 57.540 56.400 0.120 0.000 0.806 370 E CB -0.798 28.975 29.700 0.121 0.000 0.738 370 E HN 0.220 nan 8.360 nan 0.000 0.459 371 I N -0.386 120.235 120.570 0.085 0.000 2.703 371 I HA -0.072 4.098 4.170 0.000 0.000 0.259 371 I C 2.010 178.163 176.117 0.061 0.000 1.151 371 I CA 0.533 61.867 61.300 0.056 0.000 1.470 371 I CB -0.662 37.364 38.000 0.044 0.000 1.112 371 I HN -0.008 nan 8.210 nan 0.000 0.437 372 V N 0.828 120.794 119.914 0.086 0.000 2.548 372 V HA -0.113 4.007 4.120 0.000 0.000 0.249 372 V C 1.317 177.476 176.094 0.109 0.000 1.055 372 V CA 1.655 64.006 62.300 0.085 0.000 1.065 372 V CB -0.640 31.238 31.823 0.092 0.000 0.681 372 V HN 0.582 nan 8.190 nan 0.000 0.462 373 T N -2.965 111.674 114.554 0.141 0.000 2.942 373 T HA 0.399 4.749 4.350 0.000 0.000 0.289 373 T C -0.354 174.453 174.700 0.178 0.000 1.044 373 T CA -0.599 61.605 62.100 0.172 0.000 1.023 373 T CB 1.494 70.487 68.868 0.209 0.000 1.123 373 T HN 0.280 nan 8.240 nan 0.000 0.512 374 H N 1.244 120.404 119.070 0.150 0.000 3.232 374 H HA 0.486 5.042 4.556 0.000 0.000 0.254 374 H C -0.190 175.299 175.328 0.268 0.000 1.213 374 H CA 0.069 56.227 56.048 0.184 0.000 1.503 374 H CB -0.503 29.376 29.762 0.195 0.000 1.563 374 H HN 0.581 nan 8.280 nan 0.000 0.490 375 S N 4.785 120.456 115.700 -0.049 0.000 2.565 375 S HA 0.701 5.171 4.470 0.000 0.000 0.290 375 S C -1.260 173.292 174.600 -0.078 0.000 1.150 375 S CA -0.359 57.652 58.200 -0.314 0.000 1.058 375 S CB 0.119 63.010 63.200 -0.515 0.000 1.032 375 S HN 0.598 nan 8.310 nan 0.000 0.510 376 F N 0.857 120.633 119.950 -0.291 0.000 2.978 376 F HA 0.511 5.039 4.527 0.000 0.000 0.324 376 F C -1.176 174.558 175.800 -0.110 0.000 1.157 376 F CA -1.255 56.638 58.000 -0.179 0.000 0.879 376 F CB 0.869 39.720 39.000 -0.248 0.000 1.364 376 F HN 0.420 nan 8.300 nan 0.000 0.465 377 N N 0.999 119.710 118.700 0.017 0.000 2.483 377 N HA 0.435 5.175 4.740 0.000 0.000 0.267 377 N C -1.930 173.570 175.510 -0.017 0.000 0.998 377 N CA -0.096 52.834 53.050 -0.201 0.000 0.918 377 N CB 1.830 40.027 38.487 -0.484 0.000 1.215 377 N HN 0.957 nan 8.380 nan 0.000 0.500 378 c N 2.616 121.217 118.600 0.002 0.000 2.379 378 c HA 0.707 5.277 4.570 0.000 0.000 0.323 378 c C 1.423 175.566 174.090 0.089 0.000 1.262 378 c CA 0.561 56.877 56.329 -0.021 0.000 1.581 378 c CB -0.489 41.809 42.510 -0.354 0.000 2.221 378 c HN 0.931 nan 8.230 nan 0.000 0.497 379 G N 3.812 112.634 108.800 0.036 0.000 2.321 379 G HA2 0.144 4.104 3.960 0.000 0.000 0.287 379 G HA3 0.144 4.104 3.960 0.000 0.000 0.287 379 G C 1.296 176.210 174.900 0.024 0.000 1.018 379 G CA 1.265 46.391 45.100 0.043 0.000 0.855 379 G HN 2.843 nan 8.290 nan 0.000 0.507 380 G N -1.943 106.836 108.800 -0.034 0.000 2.184 380 G HA2 -0.243 3.717 3.960 0.000 0.000 0.264 380 G HA3 -0.243 3.717 3.960 0.000 0.000 0.264 380 G C 0.155 174.952 174.900 -0.171 0.000 0.975 380 G CA 1.012 46.046 45.100 -0.110 0.000 0.642 380 G HN 0.939 nan 8.290 nan 0.000 0.536 381 E N -0.641 119.507 120.200 -0.086 0.000 2.212 381 E HA 0.626 4.976 4.350 0.000 0.000 0.270 381 E C -0.580 175.942 176.600 -0.129 0.000 0.956 381 E CA -0.931 55.433 56.400 -0.060 0.000 0.825 381 E CB 0.834 30.535 29.700 0.001 0.000 1.167 381 E HN 0.098 nan 8.360 nan 0.000 0.400 382 F N 1.600 121.520 119.950 -0.050 0.000 2.390 382 F HA 0.264 4.791 4.527 0.000 0.000 0.361 382 F C 0.128 175.914 175.800 -0.023 0.000 1.124 382 F CA -0.391 57.613 58.000 0.007 0.000 1.149 382 F CB 0.223 39.279 39.000 0.093 0.000 1.160 382 F HN 0.240 nan 8.300 nan 0.000 0.501 383 F N 2.847 122.565 119.950 -0.386 0.000 2.379 383 F HA 0.421 4.949 4.527 0.000 0.000 0.332 383 F C -0.636 174.846 175.800 -0.530 0.000 1.096 383 F CA -1.011 56.666 58.000 -0.537 0.000 1.105 383 F CB 0.839 39.070 39.000 -1.281 0.000 1.189 383 F HN 0.231 nan 8.300 nan 0.000 0.515 384 Y N 1.617 121.834 120.300 -0.138 0.000 2.373 384 Y HA 0.369 4.919 4.550 0.000 0.000 0.327 384 Y C -0.567 175.353 175.900 0.033 0.000 1.036 384 Y CA -1.002 57.071 58.100 -0.044 0.000 1.265 384 Y CB 1.546 39.996 38.460 -0.017 0.000 1.108 384 Y HN 0.505 nan 8.280 nan 0.000 0.471 385 c N 3.984 122.703 118.600 0.197 0.000 2.322 385 c HA 0.379 4.949 4.570 0.000 0.000 0.324 385 c C 0.249 174.481 174.090 0.236 0.000 1.284 385 c CA -0.984 55.495 56.329 0.250 0.000 1.606 385 c CB -0.230 42.490 42.510 0.350 0.000 2.251 385 c HN 0.835 nan 8.230 nan 0.000 0.502 386 N N 2.210 121.024 118.700 0.190 0.000 2.429 386 N HA -0.020 4.720 4.740 0.000 0.000 0.271 386 N C 0.921 176.532 175.510 0.169 0.000 1.272 386 N CA 0.412 53.562 53.050 0.166 0.000 0.921 386 N CB 0.797 39.361 38.487 0.128 0.000 1.128 386 N HN 0.772 nan 8.380 nan 0.000 0.481 387 S N 1.039 116.861 115.700 0.205 0.000 2.614 387 S HA 0.037 4.507 4.470 0.000 0.000 0.230 387 S C 1.306 176.073 174.600 0.278 0.000 0.952 387 S CA -0.289 58.052 58.200 0.234 0.000 0.949 387 S CB -0.166 63.252 63.200 0.364 0.000 0.786 387 S HN 0.489 nan 8.310 nan 0.000 0.478 388 T N 3.149 117.828 114.554 0.209 0.000 2.635 388 T HA -0.228 4.122 4.350 0.000 0.000 0.267 388 T C 1.767 176.567 174.700 0.166 0.000 1.040 388 T CA 1.972 64.196 62.100 0.208 0.000 1.156 388 T CB -0.482 68.471 68.868 0.142 0.000 0.863 388 T HN 0.539 nan 8.240 nan 0.000 0.430 389 Q N 0.309 120.160 119.800 0.085 0.000 2.248 389 Q HA -0.054 4.286 4.340 0.000 0.000 0.208 389 Q C 2.178 178.158 176.000 -0.034 0.000 0.984 389 Q CA 1.090 56.911 55.803 0.030 0.000 0.875 389 Q CB -0.425 28.311 28.738 -0.003 0.000 0.910 389 Q HN 0.510 nan 8.270 nan 0.000 0.433 390 L N -1.219 119.909 121.223 -0.159 0.000 2.418 390 L HA 0.032 4.372 4.340 0.000 0.000 0.218 390 L C -0.007 176.528 176.870 -0.557 0.000 1.125 390 L CA 0.171 54.708 54.840 -0.505 0.000 0.835 390 L CB 0.367 41.799 42.059 -1.045 0.000 0.953 390 L HN 0.089 nan 8.230 nan 0.000 0.454 391 F N -0.357 119.718 119.950 0.208 0.000 2.660 391 F HA 0.327 4.854 4.527 0.000 0.000 0.352 391 F C -0.142 175.815 175.800 0.262 0.000 1.257 391 F CA -0.658 57.510 58.000 0.279 0.000 1.200 391 F CB 0.487 39.650 39.000 0.272 0.000 1.473 391 F HN -0.164 nan 8.300 nan 0.000 0.561 392 N N 1.709 120.618 118.700 0.348 0.000 2.946 392 N HA 0.320 5.060 4.740 0.000 0.000 0.213 392 N C -1.471 174.181 175.510 0.236 0.000 1.440 392 N CA -0.097 53.111 53.050 0.264 0.000 0.745 392 N CB 0.754 39.346 38.487 0.174 0.000 1.471 392 N HN 0.325 nan 8.380 nan 0.000 0.569 393 S N -0.592 115.311 115.700 0.338 0.000 2.565 393 S HA 0.692 5.163 4.470 0.000 0.000 0.269 393 S C -1.091 173.670 174.600 0.269 0.000 1.153 393 S CA -0.696 57.655 58.200 0.253 0.000 0.835 393 S CB 1.895 65.324 63.200 0.382 0.000 1.122 393 S HN 0.022 nan 8.310 nan 0.000 0.462 394 T N 1.815 116.328 114.554 -0.068 0.000 2.861 394 T HA 0.655 5.005 4.350 0.000 0.000 0.287 394 T C -1.613 172.871 174.700 -0.360 0.000 1.003 394 T CA -0.311 61.762 62.100 -0.045 0.000 0.977 394 T CB 0.550 69.386 68.868 -0.054 0.000 0.996 394 T HN 0.640 nan 8.240 nan 0.000 0.448 395 W N 1.295 122.478 121.300 -0.194 0.000 2.844 395 W HA 0.661 5.321 4.660 0.000 0.000 0.340 395 W C -0.392 175.879 176.519 -0.413 0.000 1.093 395 W CA -1.608 55.454 57.345 -0.472 0.000 1.212 395 W CB 0.303 29.232 29.460 -0.886 0.000 1.422 395 W HN 0.805 nan 8.180 nan 0.000 0.515 396 F N 1.507 121.589 119.950 0.221 0.000 2.975 396 F HA -0.341 4.186 4.527 0.000 0.000 0.319 396 F C 0.131 175.975 175.800 0.072 0.000 0.976 396 F CA 0.074 58.153 58.000 0.131 0.000 1.072 396 F CB -1.517 37.564 39.000 0.136 0.000 1.165 396 F HN 0.464 nan 8.300 nan 0.000 0.758 411 S N 0.028 115.732 115.700 0.006 0.000 2.669 411 S HA 0.637 5.107 4.470 0.000 0.000 0.315 411 S C -0.150 174.458 174.600 0.013 0.000 1.106 411 S CA -0.233 57.973 58.200 0.009 0.000 1.107 411 S CB 1.767 64.972 63.200 0.009 0.000 0.990 411 S HN 0.719 nan 8.310 nan 0.000 0.471 412 D N 1.867 122.276 120.400 0.015 0.000 2.757 412 D HA 0.102 4.742 4.640 0.000 0.000 0.142 412 D C 0.152 176.464 176.300 0.022 0.000 1.491 412 D CA 0.397 54.408 54.000 0.018 0.000 1.531 412 D CB 0.464 41.273 40.800 0.014 0.000 1.709 412 D HN 0.568 nan 8.370 nan 0.000 0.246 413 T N -0.430 114.134 114.554 0.017 0.000 2.918 413 T HA 0.689 5.040 4.350 0.000 0.000 0.286 413 T C 0.049 174.754 174.700 0.009 0.000 1.026 413 T CA -0.749 61.360 62.100 0.016 0.000 1.031 413 T CB 1.603 70.482 68.868 0.019 0.000 1.046 413 T HN 0.138 nan 8.240 nan 0.000 0.479 414 I N 1.922 122.491 120.570 -0.000 0.000 2.339 414 I HA 0.321 4.491 4.170 0.000 0.000 0.290 414 I C 0.052 176.163 176.117 -0.009 0.000 0.994 414 I CA -0.645 60.645 61.300 -0.017 0.000 1.191 414 I CB 1.825 39.791 38.000 -0.057 0.000 1.343 414 I HN 0.671 nan 8.210 nan 0.000 0.458 415 T N 7.330 121.886 114.554 0.003 0.000 2.756 415 T HA 0.490 4.840 4.350 0.000 0.000 0.290 415 T C -0.384 174.343 174.700 0.046 0.000 0.985 415 T CA -0.430 61.689 62.100 0.033 0.000 0.955 415 T CB 0.717 69.576 68.868 -0.016 0.000 0.930 415 T HN 0.082 nan 8.240 nan 0.000 0.451 416 L N 7.217 128.493 121.223 0.088 0.000 2.282 416 L HA 0.437 4.777 4.340 0.000 0.000 0.288 416 L C -1.973 174.995 176.870 0.164 0.000 1.033 416 L CA -2.590 52.312 54.840 0.103 0.000 0.807 416 L CB 0.856 42.973 42.059 0.096 0.000 1.209 416 L HN 0.357 nan 8.230 nan 0.000 0.423 417 P HA 0.168 nan 4.420 nan 0.000 0.276 417 P C -0.611 176.789 177.300 0.165 0.000 1.243 417 P CA -0.236 62.952 63.100 0.146 0.000 0.768 417 P CB 1.183 32.941 31.700 0.097 0.000 0.856 418 c N 3.868 122.578 118.600 0.182 0.000 2.604 418 c HA 0.716 5.286 4.570 0.000 0.000 0.416 418 c C 0.498 174.637 174.090 0.081 0.000 1.566 418 c CA -0.425 56.010 56.329 0.177 0.000 1.812 418 c CB 1.244 43.919 42.510 0.274 0.000 2.028 418 c HN 0.642 nan 8.230 nan 0.000 0.489 419 R N 0.329 120.839 120.500 0.015 0.000 2.633 419 R HA 0.457 4.797 4.340 0.000 0.000 0.256 419 R C -2.126 174.079 176.300 -0.159 0.000 1.131 419 R CA -0.319 55.744 56.100 -0.062 0.000 0.994 419 R CB 0.811 31.095 30.300 -0.027 0.000 1.261 419 R HN 0.748 nan 8.270 nan 0.000 0.446 420 I N 4.924 125.341 120.570 -0.255 0.000 2.312 420 I HA 0.294 4.464 4.170 0.000 0.000 0.290 420 I C -0.001 176.030 176.117 -0.144 0.000 1.008 420 I CA -0.488 60.634 61.300 -0.297 0.000 1.226 420 I CB 1.462 39.220 38.000 -0.402 0.000 1.371 420 I HN 0.367 nan 8.210 nan 0.000 0.468 421 K N 5.131 125.485 120.400 -0.077 0.000 2.123 421 K HA 0.394 4.714 4.320 0.000 0.000 0.248 421 K C -0.120 176.475 176.600 -0.009 0.000 0.969 421 K CA -0.697 55.520 56.287 -0.116 0.000 0.882 421 K CB 1.706 34.001 32.500 -0.342 0.000 1.080 421 K HN 0.378 nan 8.250 nan 0.000 0.441 422 Q N 0.314 120.103 119.800 -0.017 0.000 2.378 422 Q HA 0.236 4.576 4.340 0.000 0.000 0.229 422 Q C -0.152 175.880 176.000 0.054 0.000 0.882 422 Q CA 0.520 56.360 55.803 0.061 0.000 0.936 422 Q CB 0.735 29.500 28.738 0.045 0.000 1.092 422 Q HN 0.398 nan 8.270 nan 0.000 0.535 423 I N 2.686 123.238 120.570 -0.029 0.000 2.354 423 I HA 0.378 4.548 4.170 0.000 0.000 0.286 423 I C -0.069 175.999 176.117 -0.081 0.000 1.007 423 I CA -0.783 60.492 61.300 -0.042 0.000 1.167 423 I CB 0.284 38.251 38.000 -0.055 0.000 1.320 423 I HN 0.116 nan 8.210 nan 0.000 0.458 424 I N 3.398 123.929 120.570 -0.063 0.000 3.206 424 I HA 0.629 4.799 4.170 0.000 0.000 0.313 424 I C -0.486 175.634 176.117 0.005 0.000 1.103 424 I CA -0.993 60.285 61.300 -0.037 0.000 0.985 424 I CB 2.250 40.173 38.000 -0.127 0.000 1.240 424 I HN 0.234 nan 8.210 nan 0.000 0.464 425 N N 2.920 121.659 118.700 0.066 0.000 2.438 425 N HA 0.454 5.194 4.740 0.000 0.000 0.282 425 N C -0.729 174.828 175.510 0.079 0.000 1.037 425 N CA -0.406 52.681 53.050 0.061 0.000 0.942 425 N CB 1.770 40.305 38.487 0.081 0.000 1.136 425 N HN 0.594 nan 8.380 nan 0.000 0.481 426 M N 1.490 121.112 119.600 0.038 0.000 2.248 426 M HA 0.088 4.569 4.480 0.000 0.000 0.337 426 M C 1.390 177.702 176.300 0.021 0.000 1.121 426 M CA 0.037 55.340 55.300 0.004 0.000 1.155 426 M CB 0.936 33.486 32.600 -0.083 0.000 1.514 426 M HN 0.686 nan 8.290 nan 0.000 0.452 427 W N 0.633 121.908 121.300 -0.041 0.000 2.907 427 W HA 0.108 4.768 4.660 0.000 0.000 0.271 427 W C 0.825 177.316 176.519 -0.047 0.000 1.253 427 W CA 0.041 57.347 57.345 -0.064 0.000 1.501 427 W CB -0.529 28.851 29.460 -0.132 0.000 1.047 427 W HN 0.594 nan 8.180 nan 0.000 0.610 428 Q N 2.361 121.523 119.800 -1.064 0.000 2.124 428 Q HA -0.098 4.243 4.340 0.000 0.000 0.202 428 Q C 0.723 176.537 176.000 -0.309 0.000 0.977 428 Q CA 2.145 57.395 55.803 -0.922 0.000 0.850 428 Q CB -0.212 27.993 28.738 -0.888 0.000 0.901 428 Q HN 0.463 nan 8.270 nan 0.000 0.429 429 K N -2.701 117.576 120.400 -0.207 0.000 2.672 429 K HA 0.367 4.687 4.320 0.000 0.000 0.295 429 K C -1.167 175.402 176.600 -0.052 0.000 1.042 429 K CA -0.832 55.407 56.287 -0.081 0.000 0.869 429 K CB 0.910 33.363 32.500 -0.078 0.000 1.541 429 K HN -0.243 nan 8.250 nan 0.000 0.396 430 V N 1.121 121.022 119.914 -0.022 0.000 2.434 430 V HA 0.404 4.524 4.120 0.000 0.000 0.281 430 V C 0.595 176.675 176.094 -0.022 0.000 1.005 430 V CA 1.501 63.794 62.300 -0.011 0.000 1.089 430 V CB -0.312 31.509 31.823 -0.003 0.000 0.978 430 V HN 0.895 nan 8.190 nan 0.000 0.474 431 G N 4.749 113.537 108.800 -0.021 0.000 2.441 431 G HA2 0.592 4.552 3.960 0.000 0.000 0.294 431 G HA3 0.592 4.552 3.960 0.000 0.000 0.294 431 G C -1.743 173.146 174.900 -0.017 0.000 1.393 431 G CA -0.830 44.254 45.100 -0.026 0.000 0.796 431 G HN 0.536 nan 8.290 nan 0.000 0.494 432 K N -0.973 119.414 120.400 -0.021 0.000 2.435 432 K HA 0.878 5.198 4.320 0.000 0.000 0.251 432 K C -0.726 175.859 176.600 -0.026 0.000 0.954 432 K CA -0.068 56.209 56.287 -0.018 0.000 0.820 432 K CB 2.235 34.723 32.500 -0.021 0.000 1.292 432 K HN 1.318 nan 8.250 nan 0.000 0.436 433 A N 2.693 125.502 122.820 -0.019 0.000 2.520 433 A HA 0.708 5.028 4.320 0.000 0.000 0.298 433 A C -1.614 175.950 177.584 -0.032 0.000 1.051 433 A CA -0.711 51.303 52.037 -0.040 0.000 0.690 433 A CB 1.373 20.392 19.000 0.032 0.000 1.281 433 A HN 0.705 nan 8.150 nan 0.000 0.402 434 M N 2.149 121.672 119.600 -0.128 0.000 2.321 434 M HA 0.704 5.184 4.480 0.000 0.000 0.315 434 M C -2.043 174.145 176.300 -0.186 0.000 1.052 434 M CA -0.392 54.867 55.300 -0.069 0.000 0.936 434 M CB 1.201 33.761 32.600 -0.067 0.000 1.639 434 M HN 0.733 nan 8.290 nan 0.000 0.433 435 Y N 1.839 122.132 120.300 -0.011 0.000 2.567 435 Y HA 0.762 5.312 4.550 0.000 0.000 0.333 435 Y C 0.431 176.346 175.900 0.025 0.000 1.106 435 Y CA -0.709 57.411 58.100 0.034 0.000 1.157 435 Y CB 1.631 40.155 38.460 0.107 0.000 1.277 435 Y HN 0.769 nan 8.280 nan 0.000 0.490 436 A N 2.132 125.059 122.820 0.178 0.000 2.366 436 A HA 0.498 4.818 4.320 0.000 0.000 0.249 436 A C -2.500 175.147 177.584 0.106 0.000 1.084 436 A CA -1.332 50.767 52.037 0.102 0.000 0.794 436 A CB -0.533 18.512 19.000 0.075 0.000 1.034 436 A HN 0.486 nan 8.150 nan 0.000 0.491 437 P HA 0.276 nan 4.420 nan 0.000 0.272 437 P C -2.454 174.869 177.300 0.038 0.000 1.230 437 P CA -0.809 62.314 63.100 0.039 0.000 0.788 437 P CB -0.270 31.442 31.700 0.020 0.000 0.949 438 P HA 0.075 nan 4.420 nan 0.000 0.269 438 P C 0.435 177.746 177.300 0.019 0.000 1.209 438 P CA 0.270 63.381 63.100 0.018 0.000 0.776 438 P CB 0.165 31.863 31.700 -0.004 0.000 0.876 439 I N -2.092 118.492 120.570 0.023 0.000 4.187 439 I HA 0.245 4.415 4.170 0.000 0.000 0.326 439 I C 0.531 176.660 176.117 0.019 0.000 1.302 439 I CA 0.158 61.470 61.300 0.021 0.000 1.196 439 I CB 0.367 38.381 38.000 0.023 0.000 1.095 439 I HN 0.117 nan 8.210 nan 0.000 0.411 440 S N 1.237 116.949 115.700 0.021 0.000 2.525 440 S HA 0.636 5.106 4.470 0.000 0.000 0.290 440 S C 0.933 175.547 174.600 0.022 0.000 1.152 440 S CA -0.163 58.050 58.200 0.022 0.000 1.072 440 S CB 1.599 64.816 63.200 0.027 0.000 1.027 440 S HN 0.389 nan 8.310 nan 0.000 0.500 441 G N 2.020 110.832 108.800 0.021 0.000 3.042 441 G HA2 0.140 4.100 3.960 0.000 0.000 0.212 441 G HA3 0.140 4.100 3.960 0.000 0.000 0.212 441 G C 0.377 175.294 174.900 0.028 0.000 1.166 441 G CA -0.054 45.059 45.100 0.022 0.000 0.767 441 G HN 0.637 nan 8.290 nan 0.000 0.546 442 Q N 0.962 120.780 119.800 0.031 0.000 2.965 442 Q HA 0.306 4.646 4.340 0.000 0.000 0.288 442 Q C -0.976 175.050 176.000 0.044 0.000 0.974 442 Q CA -0.497 55.327 55.803 0.034 0.000 0.849 442 Q CB 0.491 29.245 28.738 0.027 0.000 1.280 442 Q HN 0.049 nan 8.270 nan 0.000 0.441 443 I N 3.759 124.368 120.570 0.065 0.000 2.304 443 I HA 0.370 4.540 4.170 0.000 0.000 0.291 443 I C -0.053 176.125 176.117 0.102 0.000 1.018 443 I CA -0.161 61.198 61.300 0.099 0.000 1.260 443 I CB 0.551 38.648 38.000 0.163 0.000 1.390 443 I HN 0.485 nan 8.210 nan 0.000 0.475 444 R N 4.823 125.355 120.500 0.053 0.000 2.604 444 R HA 0.825 5.165 4.340 0.000 0.000 0.281 444 R C -1.760 174.525 176.300 -0.024 0.000 1.020 444 R CA -0.603 55.505 56.100 0.013 0.000 0.899 444 R CB 1.494 31.795 30.300 0.002 0.000 1.205 444 R HN 0.446 nan 8.270 nan 0.000 0.450 445 c N 1.091 119.650 118.600 -0.069 0.000 2.698 445 c HA 0.667 5.237 4.570 0.000 0.000 0.309 445 c C -0.414 173.616 174.090 -0.100 0.000 1.186 445 c CA -0.643 55.633 56.329 -0.088 0.000 1.474 445 c CB 2.284 44.719 42.510 -0.124 0.000 2.020 445 c HN 0.883 nan 8.230 nan 0.000 0.474 446 S N 1.593 117.244 115.700 -0.081 0.000 2.473 446 S HA 0.820 5.290 4.470 0.000 0.000 0.307 446 S C -0.463 174.086 174.600 -0.086 0.000 1.094 446 S CA -0.278 57.875 58.200 -0.079 0.000 1.070 446 S CB 1.544 64.714 63.200 -0.050 0.000 1.019 446 S HN 0.803 nan 8.310 nan 0.000 0.480 447 S N 2.304 117.941 115.700 -0.105 0.000 2.627 447 S HA 0.527 4.997 4.470 0.000 0.000 0.283 447 S C -1.130 173.423 174.600 -0.079 0.000 1.127 447 S CA -0.959 57.182 58.200 -0.098 0.000 0.863 447 S CB 1.172 64.284 63.200 -0.147 0.000 1.121 447 S HN 0.629 nan 8.310 nan 0.000 0.479 448 N N 1.610 120.277 118.700 -0.055 0.000 2.425 448 N HA 0.444 5.184 4.740 0.000 0.000 0.268 448 N C -0.893 174.595 175.510 -0.036 0.000 0.991 448 N CA -0.292 52.738 53.050 -0.035 0.000 0.931 448 N CB 0.843 39.323 38.487 -0.012 0.000 1.130 448 N HN 0.510 nan 8.380 nan 0.000 0.493 449 I N 1.696 122.247 120.570 -0.032 0.000 2.436 449 I HA 0.017 4.187 4.170 0.000 0.000 0.289 449 I C 1.340 177.468 176.117 0.017 0.000 1.083 449 I CA 0.261 61.549 61.300 -0.020 0.000 1.372 449 I CB 0.498 38.506 38.000 0.013 0.000 1.408 449 I HN 0.582 nan 8.210 nan 0.000 0.516 450 T N 0.883 115.446 114.554 0.015 0.000 3.043 450 T HA 0.412 4.762 4.350 0.000 0.000 0.272 450 T C 0.413 175.127 174.700 0.023 0.000 0.990 450 T CA -0.181 61.932 62.100 0.022 0.000 0.897 450 T CB 0.660 69.546 68.868 0.030 0.000 1.111 450 T HN 0.705 nan 8.240 nan 0.000 0.529 451 G N 0.432 109.250 108.800 0.030 0.000 2.601 451 G HA2 0.606 4.566 3.960 0.000 0.000 0.291 451 G HA3 0.606 4.566 3.960 0.000 0.000 0.291 451 G C -2.295 172.637 174.900 0.053 0.000 1.456 451 G CA -0.868 44.251 45.100 0.031 0.000 0.804 451 G HN 0.298 nan 8.290 nan 0.000 0.499 452 L N -0.132 121.131 121.223 0.067 0.000 2.354 452 L HA 0.643 4.983 4.340 0.000 0.000 0.264 452 L C -0.708 176.211 176.870 0.081 0.000 1.008 452 L CA -0.957 53.948 54.840 0.107 0.000 0.819 452 L CB 2.476 44.642 42.059 0.180 0.000 1.339 452 L HN 0.346 nan 8.230 nan 0.000 0.420 453 L N 4.087 125.351 121.223 0.069 0.000 2.318 453 L HA 0.534 4.874 4.340 0.000 0.000 0.277 453 L C -0.684 176.218 176.870 0.055 0.000 1.008 453 L CA -0.216 54.653 54.840 0.050 0.000 0.846 453 L CB 1.314 43.382 42.059 0.014 0.000 1.220 453 L HN 0.416 nan 8.230 nan 0.000 0.423 454 L N 1.913 123.196 121.223 0.100 0.000 2.304 454 L HA 0.762 5.102 4.340 0.000 0.000 0.268 454 L C 0.049 176.987 176.870 0.114 0.000 1.010 454 L CA -0.535 54.389 54.840 0.141 0.000 0.813 454 L CB 2.279 44.510 42.059 0.286 0.000 1.315 454 L HN 0.411 nan 8.230 nan 0.000 0.445 455 T N 0.591 115.209 114.554 0.107 0.000 3.105 455 T HA 0.418 4.768 4.350 0.000 0.000 0.321 455 T C -1.356 173.299 174.700 -0.074 0.000 1.135 455 T CA -0.768 61.342 62.100 0.017 0.000 1.053 455 T CB 1.015 69.867 68.868 -0.026 0.000 1.133 455 T HN 0.690 nan 8.240 nan 0.000 0.463 456 R N 2.401 122.774 120.500 -0.212 0.000 2.604 456 R HA 0.669 5.009 4.340 0.000 0.000 0.287 456 R C -1.287 174.795 176.300 -0.363 0.000 0.970 456 R CA -0.878 54.889 56.100 -0.556 0.000 0.946 456 R CB 0.730 30.460 30.300 -0.949 0.000 1.127 456 R HN 0.304 nan 8.270 nan 0.000 0.473 457 D N 3.156 123.334 120.400 -0.371 0.000 2.483 457 D HA 0.122 4.762 4.640 0.000 0.000 0.220 457 D C 1.023 177.189 176.300 -0.225 0.000 1.173 457 D CA 0.036 53.898 54.000 -0.230 0.000 0.964 457 D CB 0.965 41.656 40.800 -0.180 0.000 1.046 457 D HN 0.787 nan 8.370 nan 0.000 0.517 458 G N 1.470 110.160 108.800 -0.183 0.000 2.645 458 G HA2 0.254 4.214 3.960 0.000 0.000 0.179 458 G HA3 0.254 4.214 3.960 0.000 0.000 0.179 458 G C 0.820 175.656 174.900 -0.106 0.000 1.515 458 G CA 0.443 45.456 45.100 -0.144 0.000 0.852 458 G HN 0.791 nan 8.290 nan 0.000 0.481 459 G N -0.845 107.912 108.800 -0.073 0.000 2.804 459 G HA2 -0.256 3.704 3.960 0.000 0.000 0.230 459 G HA3 -0.256 3.704 3.960 0.000 0.000 0.230 459 G C 0.070 174.941 174.900 -0.048 0.000 1.386 459 G CA 0.180 45.248 45.100 -0.055 0.000 0.875 459 G HN 0.794 nan 8.290 nan 0.000 0.557 460 N N 0.954 119.632 118.700 -0.036 0.000 2.994 460 N HA 0.275 5.015 4.740 0.000 0.000 0.306 460 N C 1.943 177.434 175.510 -0.030 0.000 1.348 460 N CA 0.380 53.413 53.050 -0.028 0.000 1.109 460 N CB 0.270 38.745 38.487 -0.020 0.000 1.415 460 N HN 0.744 nan 8.380 nan 0.000 0.529 461 S N 0.619 116.294 115.700 -0.043 0.000 2.402 461 S HA -0.217 4.253 4.470 0.000 0.000 0.233 461 S C 0.923 175.506 174.600 -0.029 0.000 1.030 461 S CA 0.731 58.906 58.200 -0.042 0.000 1.003 461 S CB -0.241 62.922 63.200 -0.062 0.000 0.813 461 S HN 0.451 nan 8.310 nan 0.000 0.477 462 N N 2.053 120.738 118.700 -0.025 0.000 2.708 462 N HA -0.131 4.609 4.740 0.000 0.000 0.251 462 N C -0.619 174.886 175.510 -0.009 0.000 1.017 462 N CA 1.105 54.147 53.050 -0.013 0.000 0.742 462 N CB -1.363 37.119 38.487 -0.009 0.000 0.943 462 N HN 0.597 nan 8.380 nan 0.000 0.539 463 N N -0.032 118.660 118.700 -0.013 0.000 3.061 463 N HA 0.352 5.092 4.740 0.000 0.000 0.346 463 N C -0.117 175.394 175.510 0.002 0.000 1.392 463 N CA -0.455 52.592 53.050 -0.006 0.000 0.762 463 N CB 0.490 38.970 38.487 -0.011 0.000 1.367 463 N HN 0.111 nan 8.380 nan 0.000 0.607 464 E N 0.113 120.319 120.200 0.011 0.000 3.269 464 E HA 0.303 4.653 4.350 0.000 0.000 0.221 464 E C -1.046 175.574 176.600 0.033 0.000 1.113 464 E CA -0.270 56.146 56.400 0.026 0.000 1.385 464 E CB 0.125 29.845 29.700 0.034 0.000 1.345 464 E HN 0.519 nan 8.360 nan 0.000 0.435 465 S N -0.080 115.625 115.700 0.009 0.000 2.548 465 S HA 0.388 4.859 4.470 0.000 0.000 0.278 465 S C -0.855 173.712 174.600 -0.055 0.000 1.150 465 S CA -1.116 57.087 58.200 0.006 0.000 0.907 465 S CB 2.126 65.332 63.200 0.010 0.000 1.108 465 S HN -0.031 nan 8.310 nan 0.000 0.459 466 E N 1.419 121.581 120.200 -0.064 0.000 2.207 466 E HA 0.602 4.952 4.350 0.000 0.000 0.270 466 E C -1.044 175.433 176.600 -0.204 0.000 0.927 466 E CA -0.693 55.570 56.400 -0.228 0.000 0.799 466 E CB 1.906 31.390 29.700 -0.361 0.000 1.172 466 E HN 0.637 nan 8.360 nan 0.000 0.404 467 I N 2.339 122.668 120.570 -0.401 0.000 2.378 467 I HA 0.295 4.466 4.170 0.000 0.000 0.291 467 I C -0.598 175.214 176.117 -0.509 0.000 0.992 467 I CA -0.315 60.821 61.300 -0.272 0.000 1.154 467 I CB 0.492 38.396 38.000 -0.161 0.000 1.315 467 I HN 0.273 nan 8.210 nan 0.000 0.448 468 F N 5.109 124.951 119.950 -0.179 0.000 2.507 468 F HA 0.771 5.298 4.527 0.000 0.000 0.327 468 F C 0.355 176.181 175.800 0.044 0.000 1.068 468 F CA -0.764 57.190 58.000 -0.077 0.000 0.965 468 F CB 1.518 40.469 39.000 -0.081 0.000 1.192 468 F HN 0.234 nan 8.300 nan 0.000 0.476 469 R N 0.943 121.530 120.500 0.145 0.000 2.740 469 R HA 0.466 4.806 4.340 0.000 0.000 0.273 469 R C -2.958 173.259 176.300 -0.138 0.000 0.998 469 R CA -2.181 53.920 56.100 0.002 0.000 0.900 469 R CB 2.005 32.286 30.300 -0.031 0.000 1.223 469 R HN 0.247 nan 8.270 nan 0.000 0.466 470 P HA 0.096 nan 4.420 nan 0.000 0.268 470 P C -0.466 176.733 177.300 -0.168 0.000 1.204 470 P CA 0.056 62.887 63.100 -0.449 0.000 0.768 470 P CB 0.944 32.228 31.700 -0.694 0.000 0.842 471 G N 0.827 109.577 108.800 -0.083 0.000 3.212 471 G HA2 0.784 4.744 3.960 0.000 0.000 0.188 471 G HA3 0.784 4.744 3.960 0.000 0.000 0.188 471 G C -0.269 174.617 174.900 -0.024 0.000 1.254 471 G CA -0.629 44.448 45.100 -0.039 0.000 0.957 471 G HN 0.798 nan 8.290 nan 0.000 0.596 472 G N -3.356 105.432 108.800 -0.020 0.000 2.462 472 G HA2 0.502 4.462 3.960 0.000 0.000 0.685 472 G HA3 0.502 4.462 3.960 0.000 0.000 0.685 472 G C 0.569 175.452 174.900 -0.029 0.000 1.295 472 G CA 0.764 45.846 45.100 -0.031 0.000 0.941 472 G HN 2.459 nan 8.290 nan 0.000 0.554 473 G N -0.810 107.961 108.800 -0.050 0.000 3.180 473 G HA2 0.072 4.032 3.960 0.000 0.000 0.197 473 G HA3 0.072 4.032 3.960 0.000 0.000 0.197 473 G C 0.118 174.998 174.900 -0.033 0.000 1.149 473 G CA 0.985 46.072 45.100 -0.022 0.000 0.847 473 G HN 1.669 nan 8.290 nan 0.000 0.469 474 D N 2.177 122.540 120.400 -0.062 0.000 2.374 474 D HA 0.436 5.076 4.640 0.000 0.000 0.240 474 D C 1.946 178.114 176.300 -0.220 0.000 1.229 474 D CA -0.504 53.443 54.000 -0.089 0.000 0.895 474 D CB 0.420 41.176 40.800 -0.074 0.000 1.046 474 D HN 0.053 nan 8.370 nan 0.000 0.498 475 M N 2.851 122.286 119.600 -0.275 0.000 2.530 475 M HA -0.093 4.387 4.480 0.000 0.000 0.261 475 M C 1.635 177.328 176.300 -1.011 0.000 1.067 475 M CA 0.902 55.783 55.300 -0.698 0.000 1.071 475 M CB -0.607 31.548 32.600 -0.742 0.000 1.405 475 M HN 0.387 nan 8.290 nan 0.000 0.478 476 R N -0.025 120.139 120.500 -0.560 0.000 2.115 476 R HA -0.122 4.218 4.340 0.000 0.000 0.230 476 R C 1.580 177.734 176.300 -0.243 0.000 1.111 476 R CA 1.006 56.884 56.100 -0.369 0.000 0.976 476 R CB -0.218 29.954 30.300 -0.214 0.000 0.870 476 R HN 0.345 nan 8.270 nan 0.000 0.445 477 D N 0.249 120.515 120.400 -0.223 0.000 2.178 477 D HA -0.107 4.534 4.640 0.000 0.000 0.201 477 D C 1.331 177.546 176.300 -0.141 0.000 0.980 477 D CA 1.003 54.935 54.000 -0.112 0.000 0.842 477 D CB -0.230 40.539 40.800 -0.052 0.000 0.948 477 D HN 0.330 nan 8.370 nan 0.000 0.472 478 N N -0.151 118.358 118.700 -0.317 0.000 2.080 478 N HA -0.132 4.608 4.740 0.000 0.000 0.189 478 N C 2.049 177.598 175.510 0.066 0.000 1.036 478 N CA 0.863 53.764 53.050 -0.248 0.000 0.846 478 N CB -0.280 37.858 38.487 -0.582 0.000 1.015 478 N HN 0.364 nan 8.380 nan 0.000 0.423 479 W N 1.578 122.886 121.300 0.013 0.000 2.338 479 W HA -0.111 4.549 4.660 0.000 0.000 0.304 479 W C 2.636 179.155 176.519 0.001 0.000 1.212 479 W CA -0.160 57.194 57.345 0.014 0.000 1.264 479 W CB -0.258 29.212 29.460 0.017 0.000 1.142 479 W HN 0.086 nan 8.180 nan 0.000 0.512 480 R N 1.410 122.022 120.500 0.188 0.000 2.193 480 R HA -0.172 4.168 4.340 0.000 0.000 0.229 480 R C 2.274 178.618 176.300 0.073 0.000 1.110 480 R CA 1.738 57.865 56.100 0.045 0.000 0.988 480 R CB -0.383 29.855 30.300 -0.104 0.000 0.871 480 R HN 0.150 nan 8.270 nan 0.000 0.458 481 S N -0.693 115.071 115.700 0.108 0.000 2.489 481 S HA 0.003 4.473 4.470 0.000 0.000 0.228 481 S C 1.295 176.095 174.600 0.332 0.000 0.995 481 S CA 0.490 58.773 58.200 0.138 0.000 0.934 481 S CB 0.266 63.511 63.200 0.075 0.000 0.771 481 S HN 0.307 nan 8.310 nan 0.000 0.522 482 E N 0.841 121.235 120.200 0.323 0.000 2.330 482 E HA 0.314 4.664 4.350 0.000 0.000 0.200 482 E C 1.678 178.435 176.600 0.260 0.000 0.922 482 E CA 0.255 56.864 56.400 0.349 0.000 0.935 482 E CB -0.037 29.836 29.700 0.288 0.000 0.917 482 E HN 0.507 nan 8.360 nan 0.000 0.491 483 L N 1.264 122.597 121.223 0.182 0.000 2.558 483 L HA 0.002 4.342 4.340 0.000 0.000 0.225 483 L C 2.139 179.055 176.870 0.077 0.000 1.128 483 L CA 0.113 55.019 54.840 0.110 0.000 0.868 483 L CB -0.491 41.581 42.059 0.023 0.000 1.006 483 L HN 0.165 nan 8.230 nan 0.000 0.454 484 Y N 1.537 121.887 120.300 0.084 0.000 2.425 484 Y HA -0.267 4.283 4.550 0.000 0.000 0.285 484 Y C 1.909 177.865 175.900 0.093 0.000 1.170 484 Y CA 1.230 59.329 58.100 -0.001 0.000 1.304 484 Y CB -0.911 37.483 38.460 -0.109 0.000 0.972 484 Y HN 0.244 nan 8.280 nan 0.000 0.558 485 K N -1.487 118.460 120.400 -0.755 0.000 2.437 485 K HA 0.236 4.556 4.320 0.000 0.000 0.205 485 K C -1.251 175.150 176.600 -0.331 0.000 1.026 485 K CA -0.335 55.584 56.287 -0.613 0.000 1.153 485 K CB -0.138 31.785 32.500 -0.962 0.000 0.863 485 K HN 0.303 nan 8.250 nan 0.000 0.502 486 Y N 1.507 121.844 120.300 0.062 0.000 2.665 486 Y HA 0.430 4.980 4.550 0.000 0.000 0.336 486 Y C -0.800 175.251 175.900 0.252 0.000 1.085 486 Y CA -1.117 57.103 58.100 0.200 0.000 1.096 486 Y CB 1.998 40.491 38.460 0.054 0.000 1.301 486 Y HN 0.011 nan 8.280 nan 0.000 0.493 487 K N -0.749 119.835 120.400 0.307 0.000 2.572 487 K HA 0.598 4.918 4.320 0.000 0.000 0.263 487 K C -2.365 174.276 176.600 0.068 0.000 0.932 487 K CA -0.882 55.452 56.287 0.079 0.000 0.838 487 K CB 2.002 34.379 32.500 -0.204 0.000 1.366 487 K HN 0.495 nan 8.250 nan 0.000 0.425 488 V N 2.927 122.873 119.914 0.053 0.000 2.498 488 V HA 0.519 4.639 4.120 0.000 0.000 0.279 488 V C -1.008 175.195 176.094 0.181 0.000 1.048 488 V CA -0.308 62.050 62.300 0.097 0.000 0.967 488 V CB 1.339 33.157 31.823 -0.008 0.000 0.988 488 V HN 0.590 nan 8.190 nan 0.000 0.473 489 V N 7.646 127.706 119.914 0.244 0.000 2.531 489 V HA 0.510 4.630 4.120 0.000 0.000 0.301 489 V C -0.098 176.057 176.094 0.102 0.000 1.034 489 V CA -1.022 61.378 62.300 0.167 0.000 0.865 489 V CB 1.845 33.687 31.823 0.031 0.000 0.995 489 V HN 0.957 nan 8.190 nan 0.000 0.424 490 K N 6.921 127.226 120.400 -0.159 0.000 2.395 490 K HA 0.156 4.476 4.320 0.000 0.000 0.283 490 K C -0.344 176.051 176.600 -0.342 0.000 1.068 490 K CA 0.360 56.229 56.287 -0.697 0.000 1.039 490 K CB 0.075 32.214 32.500 -0.602 0.000 0.924 490 K HN 0.802 nan 8.250 nan 0.000 0.468 491 I N 3.091 123.485 120.570 -0.293 0.000 2.934 491 I HA 0.162 4.332 4.170 0.000 0.000 0.315 491 I C 0.207 176.243 176.117 -0.135 0.000 0.997 491 I CA -0.325 60.892 61.300 -0.137 0.000 1.184 491 I CB 0.966 38.934 38.000 -0.053 0.000 1.400 491 I HN 0.670 nan 8.210 nan 0.000 0.549 492 E N 0.000 120.152 120.200 -0.080 0.000 2.725 492 E HA 0.000 4.350 4.350 0.000 0.000 0.291 492 E CA 0.000 56.361 56.400 -0.065 0.000 0.976 492 E CB 0.000 29.664 29.700 -0.060 0.000 0.812 492 E HN 0.000 nan 8.360 nan 0.000 0.440