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 2nxy_1_A 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 IARAKWNNTL KQIASKLREQ FGNNKTIIFK QSSGGDPEIV THSFNcGGEF DATA SEQUENCE FYcNSTQLFN STWFNXXXXX XXXXXXXGSD TITLPcRIKQ IINMWQKVGK DATA SEQUENCE AMYAPPISGQ IRcSSNITGL LLTRDGGNSN NESEIFRPGG GDMRDNWRSE DATA SEQUENCE LYKYKVVKI 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 0.000 176.618 176.600 0.030 0.000 1.382 83 E CA 0.000 56.425 56.400 0.041 0.000 0.976 83 E CB 0.000 29.726 29.700 0.043 0.000 0.812 84 V N 1.038 120.971 119.914 0.032 0.000 2.483 84 V HA 0.659 4.779 4.120 0.000 0.000 0.297 84 V C 0.143 176.250 176.094 0.022 0.000 1.027 84 V CA -1.001 61.313 62.300 0.023 0.000 0.855 84 V CB 1.734 33.569 31.823 0.020 0.000 0.995 84 V HN 0.076 nan 8.190 nan 0.000 0.424 85 V N 6.838 126.760 119.914 0.013 0.000 2.637 85 V HA 0.389 4.509 4.120 0.000 0.000 0.296 85 V C -0.194 175.905 176.094 0.009 0.000 1.046 85 V CA 0.084 62.389 62.300 0.008 0.000 1.066 85 V CB 1.048 32.870 31.823 -0.001 0.000 0.968 85 V HN 0.776 nan 8.190 nan 0.000 0.483 86 L N 8.018 129.247 121.223 0.011 0.000 2.255 86 L HA 0.384 4.724 4.340 0.000 0.000 0.289 86 L C 0.161 177.034 176.870 0.005 0.000 1.046 86 L CA 0.085 54.931 54.840 0.011 0.000 0.816 86 L CB 1.099 43.168 42.059 0.017 0.000 1.197 86 L HN 0.697 nan 8.230 nan 0.000 0.427 87 V N 1.768 121.684 119.914 0.003 0.000 2.572 87 V HA 0.334 4.454 4.120 0.000 0.000 0.291 87 V C 0.831 176.925 176.094 0.001 0.000 1.039 87 V CA -0.491 61.809 62.300 0.000 0.000 1.055 87 V CB 0.482 32.305 31.823 0.000 0.000 0.969 87 V HN 0.896 nan 8.190 nan 0.000 0.482 88 N N 1.103 119.803 118.700 -0.000 0.000 2.753 88 N HA -0.147 4.593 4.740 0.000 0.000 0.251 88 N C -0.298 175.214 175.510 0.003 0.000 1.097 88 N CA 1.227 54.277 53.050 0.001 0.000 0.786 88 N CB -1.511 36.976 38.487 0.001 0.000 1.137 88 N HN 0.781 nan 8.380 nan 0.000 0.566 89 V N 0.375 120.292 119.914 0.005 0.000 2.394 89 V HA 0.481 4.601 4.120 0.000 0.000 0.282 89 V C 0.730 176.832 176.094 0.014 0.000 1.031 89 V CA -0.336 61.970 62.300 0.009 0.000 0.881 89 V CB 1.854 33.684 31.823 0.012 0.000 0.982 89 V HN 0.204 nan 8.190 nan 0.000 0.451 90 T N 4.968 119.533 114.554 0.017 0.000 2.772 90 T HA 0.420 4.770 4.350 0.000 0.000 0.288 90 T C -0.636 174.086 174.700 0.037 0.000 0.994 90 T CA -0.495 61.622 62.100 0.028 0.000 0.951 90 T CB 0.580 69.463 68.868 0.026 0.000 0.933 90 T HN 0.700 nan 8.240 nan 0.000 0.447 91 E N 3.946 124.187 120.200 0.068 0.000 2.212 91 E HA 0.361 4.711 4.350 0.000 0.000 0.268 91 E C -0.546 176.114 176.600 0.100 0.000 0.902 91 E CA -0.851 55.570 56.400 0.035 0.000 0.779 91 E CB 1.493 31.177 29.700 -0.027 0.000 1.172 91 E HN 0.627 nan 8.360 nan 0.000 0.409 92 N N 1.928 120.643 118.700 0.025 0.000 2.514 92 N HA 0.282 5.022 4.740 0.000 0.000 0.277 92 N C -0.783 174.745 175.510 0.029 0.000 1.126 92 N CA 0.164 53.284 53.050 0.117 0.000 0.978 92 N CB 0.405 38.941 38.487 0.082 0.000 1.106 92 N HN 0.212 nan 8.380 nan 0.000 0.461 93 F N 0.702 120.772 119.950 0.200 0.000 2.522 93 F HA 0.366 4.893 4.527 0.000 0.000 0.324 93 F C 0.619 176.541 175.800 0.203 0.000 1.077 93 F CA -0.931 57.208 58.000 0.232 0.000 0.944 93 F CB 1.393 40.637 39.000 0.407 0.000 1.175 93 F HN 0.280 nan 8.300 nan 0.000 0.468 94 N N 2.919 121.795 118.700 0.292 0.000 2.640 94 N HA 0.156 4.896 4.740 0.000 0.000 0.262 94 N C 0.279 175.859 175.510 0.117 0.000 1.174 94 N CA -0.404 52.769 53.050 0.206 0.000 0.791 94 N CB 0.850 39.442 38.487 0.176 0.000 1.279 94 N HN 0.727 nan 8.380 nan 0.000 0.535 95 M N -0.106 119.475 119.600 -0.031 0.000 2.446 95 M HA 0.093 4.573 4.480 0.000 0.000 0.263 95 M C 0.201 176.280 176.300 -0.368 0.000 1.066 95 M CA 1.196 56.351 55.300 -0.242 0.000 1.087 95 M CB -0.180 32.143 32.600 -0.461 0.000 1.406 95 M HN 0.336 nan 8.290 nan 0.000 0.459 96 W N 1.760 123.091 121.300 0.052 0.000 3.003 96 W HA 0.222 4.882 4.660 0.000 0.000 0.257 96 W C 0.301 176.835 176.519 0.025 0.000 1.308 96 W CA -0.192 57.165 57.345 0.019 0.000 1.529 96 W CB 0.377 29.829 29.460 -0.013 0.000 1.115 96 W HN 0.042 nan 8.180 nan 0.000 0.659 97 K N 1.561 122.074 120.400 0.189 0.000 2.753 97 K HA 0.135 4.455 4.320 0.000 0.000 0.185 97 K C -0.897 175.751 176.600 0.079 0.000 1.071 97 K CA -0.317 56.043 56.287 0.123 0.000 0.999 97 K CB 0.332 32.901 32.500 0.115 0.000 1.244 97 K HN -0.269 nan 8.250 nan 0.000 0.594 98 N N 1.766 120.501 118.700 0.058 0.000 2.504 98 N HA 0.118 4.858 4.740 0.000 0.000 0.280 98 N C -0.087 175.430 175.510 0.012 0.000 1.052 98 N CA -0.358 52.715 53.050 0.038 0.000 0.887 98 N CB 1.408 39.922 38.487 0.044 0.000 1.323 98 N HN 0.199 nan 8.380 nan 0.000 0.509 99 D N 2.952 123.344 120.400 -0.014 0.000 2.263 99 D HA -0.086 4.554 4.640 0.000 0.000 0.208 99 D C 1.593 177.837 176.300 -0.094 0.000 0.971 99 D CA 1.038 55.009 54.000 -0.049 0.000 0.867 99 D CB 0.267 41.018 40.800 -0.081 0.000 0.929 99 D HN 0.660 nan 8.370 nan 0.000 0.492 100 M N -0.167 119.369 119.600 -0.107 0.000 2.213 100 M HA -0.123 4.357 4.480 0.000 0.000 0.263 100 M C 2.214 178.408 176.300 -0.176 0.000 1.062 100 M CA 0.757 55.938 55.300 -0.199 0.000 1.105 100 M CB -0.057 32.447 32.600 -0.161 0.000 1.385 100 M HN -0.094 nan 8.290 nan 0.000 0.417 101 V N 0.179 120.071 119.914 -0.036 0.000 2.307 101 V HA -0.219 3.901 4.120 0.000 0.000 0.245 101 V C 2.118 178.282 176.094 0.117 0.000 1.045 101 V CA 1.878 64.224 62.300 0.077 0.000 1.024 101 V CB -0.639 31.246 31.823 0.103 0.000 0.651 101 V HN 0.356 nan 8.190 nan 0.000 0.449 102 E N -0.052 120.187 120.200 0.066 0.000 2.085 102 E HA -0.255 4.095 4.350 0.000 0.000 0.194 102 E C 2.144 178.788 176.600 0.074 0.000 0.994 102 E CA 1.546 58.004 56.400 0.097 0.000 0.801 102 E CB -0.382 29.349 29.700 0.051 0.000 0.743 102 E HN 0.618 nan 8.360 nan 0.000 0.453 103 Q N 0.127 119.898 119.800 -0.048 0.000 2.020 103 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 103 Q C 2.160 178.089 176.000 -0.118 0.000 0.982 103 Q CA 1.964 57.702 55.803 -0.107 0.000 0.838 103 Q CB -0.333 28.265 28.738 -0.232 0.000 0.899 103 Q HN 0.403 nan 8.270 nan 0.000 0.423 104 M N -0.967 118.480 119.600 -0.255 0.000 2.149 104 M HA -0.233 4.247 4.480 0.000 0.000 0.261 104 M C 1.852 178.031 176.300 -0.203 0.000 1.064 104 M CA 2.143 57.285 55.300 -0.264 0.000 1.102 104 M CB -0.265 32.092 32.600 -0.406 0.000 1.369 104 M HN 0.467 nan 8.290 nan 0.000 0.408 105 H N 0.512 119.533 119.070 -0.081 0.000 2.319 105 H HA -0.135 4.421 4.556 0.000 0.000 0.299 105 H C 1.836 177.270 175.328 0.177 0.000 1.092 105 H CA 2.248 58.425 56.048 0.216 0.000 1.302 105 H CB 0.016 30.020 29.762 0.403 0.000 1.373 105 H HN 0.389 nan 8.280 nan 0.000 0.497 106 E N 0.256 120.519 120.200 0.105 0.000 2.150 106 E HA -0.127 4.223 4.350 0.000 0.000 0.193 106 E C 1.822 178.437 176.600 0.025 0.000 0.985 106 E CA 0.958 57.379 56.400 0.034 0.000 0.814 106 E CB -0.162 29.570 29.700 0.054 0.000 0.752 106 E HN 0.609 nan 8.360 nan 0.000 0.466 107 D N 0.376 120.796 120.400 0.033 0.000 2.117 107 D HA -0.111 4.529 4.640 0.000 0.000 0.198 107 D C 1.883 178.223 176.300 0.067 0.000 0.982 107 D CA 0.577 54.610 54.000 0.055 0.000 0.828 107 D CB -0.004 40.856 40.800 0.100 0.000 0.967 107 D HN 0.137 nan 8.370 nan 0.000 0.464 108 I N 0.835 121.424 120.570 0.032 0.000 2.353 108 I HA -0.125 4.045 4.170 0.000 0.000 0.248 108 I C 2.501 178.814 176.117 0.326 0.000 1.119 108 I CA 0.505 61.897 61.300 0.153 0.000 1.417 108 I CB -0.980 37.014 38.000 -0.010 0.000 1.078 108 I HN 0.028 nan 8.210 nan 0.000 0.421 109 I N 0.578 121.251 120.570 0.172 0.000 2.208 109 I HA -0.296 3.874 4.170 0.000 0.000 0.245 109 I C 2.558 178.737 176.117 0.103 0.000 1.097 109 I CA 1.285 62.586 61.300 0.002 0.000 1.363 109 I CB -0.310 37.573 38.000 -0.194 0.000 1.051 109 I HN 0.123 nan 8.210 nan 0.000 0.413 110 S N 0.660 116.422 115.700 0.104 0.000 2.368 110 S HA -0.152 4.318 4.470 0.000 0.000 0.224 110 S C 1.904 176.612 174.600 0.179 0.000 1.029 110 S CA 1.057 59.323 58.200 0.110 0.000 0.988 110 S CB -0.372 62.874 63.200 0.077 0.000 0.838 110 S HN 0.267 nan 8.310 nan 0.000 0.462 111 L N 0.460 121.831 121.223 0.247 0.000 2.012 111 L HA -0.061 4.279 4.340 0.000 0.000 0.210 111 L C 1.891 178.998 176.870 0.396 0.000 1.073 111 L CA 1.708 56.730 54.840 0.303 0.000 0.748 111 L CB -0.724 41.546 42.059 0.352 0.000 0.891 111 L HN 0.354 nan 8.230 nan 0.000 0.431 112 W N 0.271 121.710 121.300 0.232 0.000 2.358 112 W HA -0.181 4.479 4.660 0.000 0.000 0.303 112 W C 2.493 179.071 176.519 0.097 0.000 1.208 112 W CA 1.480 58.946 57.345 0.202 0.000 1.274 112 W CB -0.773 28.863 29.460 0.294 0.000 1.138 112 W HN 0.211 nan 8.180 nan 0.000 0.515 113 D N -0.552 120.018 120.400 0.283 0.000 2.123 113 D HA -0.199 4.441 4.640 0.000 0.000 0.196 113 D C 1.959 178.322 176.300 0.104 0.000 0.992 113 D CA 1.644 55.732 54.000 0.146 0.000 0.833 113 D CB -0.591 40.261 40.800 0.087 0.000 0.954 113 D HN 0.354 nan 8.370 nan 0.000 0.455 114 Q N -0.244 119.623 119.800 0.111 0.000 2.137 114 Q HA -0.009 4.331 4.340 0.000 0.000 0.198 114 Q C 2.115 178.156 176.000 0.068 0.000 0.960 114 Q CA 1.104 56.955 55.803 0.079 0.000 0.847 114 Q CB 0.074 28.861 28.738 0.082 0.000 0.915 114 Q HN 0.086 nan 8.270 nan 0.000 0.448 115 S N -0.216 115.529 115.700 0.076 0.000 2.412 115 S HA 0.111 4.581 4.470 0.000 0.000 0.223 115 S C 0.679 175.246 174.600 -0.056 0.000 1.048 115 S CA -0.009 58.217 58.200 0.043 0.000 0.954 115 S CB 0.286 63.569 63.200 0.139 0.000 0.840 115 S HN 0.191 nan 8.310 nan 0.000 0.503 116 L N 2.903 124.041 121.223 -0.143 0.000 2.360 116 L HA 0.430 4.770 4.340 0.000 0.000 0.265 116 L C -0.884 176.055 176.870 0.115 0.000 1.066 116 L CA -0.378 54.371 54.840 -0.151 0.000 0.929 116 L CB 1.019 42.747 42.059 -0.553 0.000 1.306 116 L HN 0.120 nan 8.230 nan 0.000 0.434 117 K N 4.712 125.174 120.400 0.103 0.000 2.248 117 K HA 0.381 4.701 4.320 0.000 0.000 0.281 117 K C -2.353 174.210 176.600 -0.061 0.000 1.054 117 K CA -1.676 54.638 56.287 0.044 0.000 0.903 117 K CB 1.126 33.632 32.500 0.009 0.000 1.077 117 K HN 0.175 nan 8.250 nan 0.000 0.474 118 P HA 0.090 nan 4.420 nan 0.000 0.276 118 P C 0.269 177.345 177.300 -0.374 0.000 1.244 118 P CA -0.501 62.117 63.100 -0.804 0.000 0.801 118 P CB 0.904 32.085 31.700 -0.866 0.000 1.006 119 c N 0.723 119.125 118.600 -0.329 0.000 2.440 119 c HA 0.053 4.623 4.570 0.000 0.000 0.278 119 c C 1.230 175.234 174.090 -0.142 0.000 1.295 119 c CA 0.324 56.555 56.329 -0.163 0.000 1.738 119 c CB -0.617 41.829 42.510 -0.107 0.000 1.987 119 c HN 0.328 nan 8.230 nan 0.000 0.492 120 V N 0.457 120.266 119.914 -0.175 0.000 2.760 120 V HA 0.443 4.563 4.120 0.000 0.000 0.309 120 V C -0.626 175.379 176.094 -0.149 0.000 1.077 120 V CA -0.676 61.547 62.300 -0.128 0.000 0.910 120 V CB 2.032 33.800 31.823 -0.092 0.000 1.008 120 V HN 0.272 nan 8.190 nan 0.000 0.424 121 K N 4.181 124.515 120.400 -0.110 0.000 2.471 121 K HA 0.758 5.078 4.320 0.000 0.000 0.252 121 K C -1.909 174.651 176.600 -0.067 0.000 0.938 121 K CA -0.629 55.599 56.287 -0.097 0.000 0.796 121 K CB 1.702 34.146 32.500 -0.093 0.000 1.161 121 K HN 0.655 nan 8.250 nan 0.000 0.425 122 L N 3.647 124.835 121.223 -0.058 0.000 2.356 122 L HA 0.513 4.853 4.340 0.000 0.000 0.277 122 L C -0.530 176.317 176.870 -0.039 0.000 0.996 122 L CA -0.846 53.967 54.840 -0.044 0.000 0.822 122 L CB 2.054 44.089 42.059 -0.039 0.000 1.256 122 L HN 0.780 nan 8.230 nan 0.000 0.413 123 T N 0.165 114.698 114.554 -0.034 0.000 2.916 123 T HA 0.597 4.947 4.350 0.000 0.000 0.298 123 T C -2.798 171.888 174.700 -0.023 0.000 1.031 123 T CA -2.010 60.071 62.100 -0.031 0.000 0.993 123 T CB 2.218 71.065 68.868 -0.035 0.000 1.045 123 T HN 0.220 nan 8.240 nan 0.000 0.454 124 P HA 0.438 nan 4.420 nan 0.000 0.272 124 P C -0.955 176.337 177.300 -0.012 0.000 1.240 124 P CA -0.612 62.480 63.100 -0.014 0.000 0.791 124 P CB 0.706 32.400 31.700 -0.010 0.000 0.978 125 L N 2.103 123.320 121.223 -0.010 0.000 2.588 125 L HA 0.237 4.577 4.340 0.000 0.000 0.256 125 L C -0.858 176.009 176.870 -0.006 0.000 1.083 125 L CA -0.146 54.689 54.840 -0.008 0.000 0.909 125 L CB -0.095 41.959 42.059 -0.009 0.000 1.121 125 L HN 0.308 nan 8.230 nan 0.000 0.470 126 c N 2.302 120.899 118.600 -0.005 0.000 2.422 126 c HA 0.241 4.811 4.570 0.000 0.000 0.301 126 c C 1.924 176.012 174.090 -0.003 0.000 1.444 126 c CA -0.032 56.295 56.329 -0.004 0.000 1.771 126 c CB -0.417 42.091 42.510 -0.003 0.000 2.834 126 c HN 0.659 nan 8.230 nan 0.000 0.545 127 V N 1.699 121.611 119.914 -0.003 0.000 2.626 127 V HA 0.086 4.206 4.120 0.000 0.000 0.252 127 V C 1.676 177.769 176.094 -0.001 0.000 1.067 127 V CA 2.039 64.338 62.300 -0.001 0.000 1.081 127 V CB -0.542 31.280 31.823 -0.001 0.000 0.686 127 V HN 0.682 nan 8.190 nan 0.000 0.468 128 G N -0.941 107.858 108.800 -0.002 0.000 2.653 128 G HA2 0.520 4.480 3.960 0.000 0.000 0.265 128 G HA3 0.520 4.480 3.960 0.000 0.000 0.265 128 G C -0.036 174.863 174.900 -0.002 0.000 1.237 128 G CA 0.115 45.214 45.100 -0.002 0.000 0.946 128 G HN 0.744 nan 8.290 nan 0.000 0.522 195 S N -0.232 115.467 115.700 -0.003 0.000 2.614 195 S HA 0.505 4.975 4.470 0.000 0.000 0.259 195 S C -0.321 174.277 174.600 -0.004 0.000 1.118 195 S CA -0.374 57.824 58.200 -0.004 0.000 1.065 195 S CB 0.095 63.293 63.200 -0.004 0.000 1.121 195 S HN 0.434 nan 8.310 nan 0.000 0.458 196 c N 3.844 122.441 118.600 -0.005 0.000 2.405 196 c HA 0.677 5.247 4.570 0.000 0.000 0.365 196 c C 0.498 174.583 174.090 -0.007 0.000 1.233 196 c CA -0.658 55.668 56.329 -0.006 0.000 2.230 196 c CB 0.691 43.197 42.510 -0.006 0.000 2.443 196 c HN 0.888 nan 8.230 nan 0.000 0.556 197 N N 1.033 119.728 118.700 -0.008 0.000 2.750 197 N HA 0.165 4.905 4.740 0.000 0.000 0.253 197 N C -0.716 174.787 175.510 -0.011 0.000 1.408 197 N CA -0.025 53.019 53.050 -0.009 0.000 0.780 197 N CB 0.732 39.214 38.487 -0.008 0.000 1.191 197 N HN 0.689 nan 8.380 nan 0.000 0.511 198 T N 0.902 115.449 114.554 -0.013 0.000 2.822 198 T HA -0.032 4.318 4.350 0.000 0.000 0.288 198 T C 0.525 175.214 174.700 -0.018 0.000 0.991 198 T CA 0.682 62.772 62.100 -0.016 0.000 1.176 198 T CB 0.105 68.963 68.868 -0.017 0.000 0.951 198 T HN 0.307 nan 8.240 nan 0.000 0.526 199 S N 3.482 119.170 115.700 -0.020 0.000 2.474 199 S HA 0.385 4.855 4.470 0.000 0.000 0.276 199 S C -0.266 174.318 174.600 -0.027 0.000 1.227 199 S CA -0.813 57.374 58.200 -0.022 0.000 1.050 199 S CB 0.129 63.316 63.200 -0.021 0.000 0.939 199 S HN 0.467 nan 8.310 nan 0.000 0.490 200 V N 7.463 127.360 119.914 -0.027 0.000 2.409 200 V HA 0.507 4.627 4.120 0.000 0.000 0.291 200 V C -0.275 175.798 176.094 -0.034 0.000 1.020 200 V CA -0.608 61.673 62.300 -0.032 0.000 0.848 200 V CB 1.273 33.079 31.823 -0.029 0.000 0.990 200 V HN 0.821 nan 8.190 nan 0.000 0.430 201 I N 3.709 124.253 120.570 -0.042 0.000 2.406 201 I HA 0.484 4.654 4.170 0.000 0.000 0.290 201 I C -0.021 176.064 176.117 -0.053 0.000 0.999 201 I CA -0.135 61.139 61.300 -0.043 0.000 1.124 201 I CB 2.179 40.153 38.000 -0.043 0.000 1.289 201 I HN 0.500 nan 8.210 nan 0.000 0.441 202 T N 6.393 120.919 114.554 -0.046 0.000 2.792 202 T HA 0.521 4.871 4.350 0.000 0.000 0.280 202 T C -0.633 174.040 174.700 -0.044 0.000 0.990 202 T CA -0.704 61.366 62.100 -0.049 0.000 0.960 202 T CB 1.307 70.151 68.868 -0.040 0.000 0.939 202 T HN 0.673 nan 8.240 nan 0.000 0.439 203 Q N 1.337 121.106 119.800 -0.052 0.000 2.565 203 Q HA 0.788 5.128 4.340 0.000 0.000 0.294 203 Q C -1.156 174.820 176.000 -0.039 0.000 1.005 203 Q CA -1.484 54.295 55.803 -0.041 0.000 0.771 203 Q CB 1.593 30.306 28.738 -0.040 0.000 1.486 203 Q HN 0.620 nan 8.270 nan 0.000 0.422 204 A N 0.509 123.313 122.820 -0.025 0.000 2.511 204 A HA 0.376 4.697 4.320 0.000 0.000 0.242 204 A C 0.387 177.960 177.584 -0.018 0.000 1.069 204 A CA 0.016 52.043 52.037 -0.017 0.000 0.763 204 A CB -0.499 18.496 19.000 -0.008 0.000 1.001 204 A HN 0.928 nan 8.150 nan 0.000 0.498 205 c N 2.141 120.734 118.600 -0.011 0.000 3.335 205 c HA 0.571 5.141 4.570 0.000 0.000 0.217 205 c C -2.147 171.964 174.090 0.035 0.000 1.330 205 c CA -2.078 54.252 56.329 0.001 0.000 1.470 205 c CB -0.725 41.768 42.510 -0.030 0.000 1.806 205 c HN 0.730 nan 8.230 nan 0.000 0.468 206 P HA 0.189 nan 4.420 nan 0.000 0.271 206 P C -0.427 176.901 177.300 0.046 0.000 1.216 206 P CA 0.600 63.719 63.100 0.033 0.000 0.776 206 P CB 0.881 32.594 31.700 0.023 0.000 0.881 207 K N 1.630 122.054 120.400 0.040 0.000 2.383 207 K HA 0.276 4.596 4.320 0.000 0.000 0.286 207 K C -0.160 176.452 176.600 0.021 0.000 1.051 207 K CA -0.352 55.956 56.287 0.035 0.000 0.974 207 K CB 0.649 33.166 32.500 0.028 0.000 0.968 207 K HN 0.310 nan 8.250 nan 0.000 0.475 208 V N 1.778 121.697 119.914 0.008 0.000 2.577 208 V HA 0.208 4.328 4.120 0.000 0.000 0.303 208 V C -0.477 175.625 176.094 0.014 0.000 1.042 208 V CA -0.600 61.708 62.300 0.012 0.000 0.872 208 V CB 2.098 33.931 31.823 0.017 0.000 0.998 208 V HN 0.742 nan 8.190 nan 0.000 0.423 209 S N 7.355 123.072 115.700 0.029 0.000 2.429 209 S HA 0.338 4.808 4.470 0.000 0.000 0.292 209 S C -0.463 174.190 174.600 0.088 0.000 1.183 209 S CA 0.027 58.249 58.200 0.037 0.000 1.088 209 S CB -0.355 62.855 63.200 0.018 0.000 1.018 209 S HN 0.583 nan 8.310 nan 0.000 0.511 210 F N 3.644 123.514 119.950 -0.132 0.000 2.427 210 F HA 0.421 4.948 4.527 0.000 0.000 0.352 210 F C 0.405 176.143 175.800 -0.104 0.000 1.100 210 F CA -1.065 56.841 58.000 -0.157 0.000 1.191 210 F CB 0.886 39.724 39.000 -0.270 0.000 1.128 210 F HN 0.460 nan 8.300 nan 0.000 0.533 211 E N 6.974 126.918 120.200 -0.428 0.000 2.528 211 E HA 0.388 4.738 4.350 0.000 0.000 0.277 211 E C -2.859 173.506 176.600 -0.392 0.000 0.980 211 E CA -1.996 54.214 56.400 -0.318 0.000 0.796 211 E CB 0.599 30.207 29.700 -0.154 0.000 1.427 211 E HN 0.220 nan 8.360 nan 0.000 0.394 212 P HA 0.063 nan 4.420 nan 0.000 0.264 212 P C -0.653 176.539 177.300 -0.180 0.000 1.183 212 P CA 0.043 62.958 63.100 -0.308 0.000 0.763 212 P CB 0.332 31.931 31.700 -0.169 0.000 0.807 213 I N 4.819 125.297 120.570 -0.153 0.000 2.441 213 I HA 0.301 4.471 4.170 0.000 0.000 0.295 213 I C -2.170 173.890 176.117 -0.095 0.000 0.994 213 I CA -3.287 57.951 61.300 -0.103 0.000 1.144 213 I CB 1.106 39.053 38.000 -0.089 0.000 1.314 213 I HN 0.148 nan 8.210 nan 0.000 0.445 214 P HA 0.232 nan 4.420 nan 0.000 0.265 214 P C -0.540 176.663 177.300 -0.161 0.000 1.193 214 P CA 0.230 63.252 63.100 -0.130 0.000 0.765 214 P CB 0.512 32.149 31.700 -0.105 0.000 0.823 215 I N 3.521 123.930 120.570 -0.269 0.000 2.404 215 I HA 0.274 4.444 4.170 0.000 0.000 0.293 215 I C 0.526 176.353 176.117 -0.482 0.000 0.992 215 I CA -0.665 60.439 61.300 -0.326 0.000 1.149 215 I CB 1.115 38.879 38.000 -0.393 0.000 1.315 215 I HN 0.310 nan 8.210 nan 0.000 0.446 216 H N 6.141 124.993 119.070 -0.363 0.000 2.504 216 H HA 0.297 4.853 4.556 0.000 0.000 0.322 216 H C -1.332 173.746 175.328 -0.416 0.000 1.055 216 H CA -0.518 55.344 56.048 -0.310 0.000 1.231 216 H CB 1.269 30.920 29.762 -0.186 0.000 1.417 216 H HN 0.442 nan 8.280 nan 0.000 0.472 217 Y N 1.977 122.206 120.300 -0.118 0.000 2.367 217 Y HA 0.150 4.700 4.550 0.000 0.000 0.342 217 Y C 0.516 176.353 175.900 -0.106 0.000 0.979 217 Y CA -0.330 57.694 58.100 -0.126 0.000 1.161 217 Y CB 0.776 39.126 38.460 -0.183 0.000 1.155 217 Y HN 0.541 nan 8.280 nan 0.000 0.503 218 c N 1.619 120.261 118.600 0.070 0.000 2.423 218 c HA 0.797 5.367 4.570 0.000 0.000 0.378 218 c C 0.540 174.664 174.090 0.057 0.000 1.244 218 c CA -1.350 55.005 56.329 0.043 0.000 1.978 218 c CB 0.845 43.366 42.510 0.018 0.000 2.252 218 c HN 0.906 nan 8.230 nan 0.000 0.526 219 A N 2.154 125.007 122.820 0.055 0.000 2.524 219 A HA 0.453 4.773 4.320 0.000 0.000 0.250 219 A C -2.128 175.504 177.584 0.080 0.000 1.078 219 A CA -0.241 51.842 52.037 0.075 0.000 0.761 219 A CB -0.853 18.203 19.000 0.094 0.000 1.012 219 A HN 0.750 nan 8.150 nan 0.000 0.500 220 P HA 0.377 nan 4.420 nan 0.000 0.274 220 P C -0.046 177.370 177.300 0.193 0.000 1.231 220 P CA -0.153 62.987 63.100 0.068 0.000 0.790 220 P CB 0.657 32.307 31.700 -0.083 0.000 0.951 221 A N 2.050 124.965 122.820 0.159 0.000 2.573 221 A HA 0.351 4.671 4.320 0.000 0.000 0.250 221 A C 1.496 179.234 177.584 0.256 0.000 1.049 221 A CA 0.894 53.028 52.037 0.162 0.000 0.767 221 A CB -1.668 17.396 19.000 0.107 0.000 0.965 221 A HN 0.973 nan 8.150 nan 0.000 0.514 222 G N 0.929 109.811 108.800 0.137 0.000 2.175 222 G HA2 -0.200 3.760 3.960 0.000 0.000 0.244 222 G HA3 -0.200 3.760 3.960 0.000 0.000 0.244 222 G C -0.108 174.642 174.900 -0.250 0.000 0.982 222 G CA 0.408 45.482 45.100 -0.043 0.000 0.641 222 G HN 0.823 nan 8.290 nan 0.000 0.527 223 F N 0.287 120.241 119.950 0.006 0.000 2.631 223 F HA 0.872 5.399 4.527 0.000 0.000 0.328 223 F C 0.406 176.211 175.800 0.009 0.000 1.067 223 F CA -0.431 57.571 58.000 0.005 0.000 0.969 223 F CB 2.035 41.038 39.000 0.004 0.000 1.332 223 F HN 0.411 nan 8.300 nan 0.000 0.490 224 A N 0.888 123.837 122.820 0.215 0.000 2.454 224 A HA 0.839 5.159 4.320 0.000 0.000 0.302 224 A C -1.350 176.313 177.584 0.132 0.000 1.079 224 A CA -0.644 51.471 52.037 0.131 0.000 0.731 224 A CB 1.150 20.196 19.000 0.076 0.000 1.299 224 A HN 0.637 nan 8.150 nan 0.000 0.413 225 I N 1.979 122.617 120.570 0.113 0.000 2.336 225 I HA 0.326 4.496 4.170 0.000 0.000 0.292 225 I C -0.636 175.576 176.117 0.159 0.000 0.991 225 I CA -0.214 61.164 61.300 0.131 0.000 1.227 225 I CB 1.134 39.201 38.000 0.112 0.000 1.366 225 I HN 0.450 nan 8.210 nan 0.000 0.466 226 L N 6.594 127.927 121.223 0.184 0.000 2.331 226 L HA 0.570 4.910 4.340 0.000 0.000 0.275 226 L C -0.195 176.884 176.870 0.347 0.000 1.022 226 L CA -0.769 54.196 54.840 0.209 0.000 0.812 226 L CB 1.732 43.862 42.059 0.119 0.000 1.257 226 L HN 0.541 nan 8.230 nan 0.000 0.435 227 K N 1.818 122.373 120.400 0.259 0.000 2.471 227 K HA 0.318 4.638 4.320 0.000 0.000 0.252 227 K C -1.380 175.161 176.600 -0.099 0.000 0.938 227 K CA -0.545 55.784 56.287 0.069 0.000 0.796 227 K CB 2.080 34.597 32.500 0.028 0.000 1.161 227 K HN 0.691 nan 8.250 nan 0.000 0.425 228 c N 4.738 123.059 118.600 -0.464 0.000 2.566 228 c HA 0.281 4.851 4.570 0.000 0.000 0.393 228 c C 0.963 174.805 174.090 -0.414 0.000 1.309 228 c CA -0.442 55.490 56.329 -0.662 0.000 1.801 228 c CB -0.879 40.828 42.510 -1.339 0.000 2.493 228 c HN 0.858 nan 8.230 nan 0.000 0.575 229 N N 3.179 121.710 118.700 -0.281 0.000 2.353 229 N HA -0.010 4.730 4.740 0.000 0.000 0.185 229 N C 0.251 175.672 175.510 -0.148 0.000 1.098 229 N CA 0.263 53.206 53.050 -0.179 0.000 0.872 229 N CB -0.274 38.144 38.487 -0.114 0.000 0.970 229 N HN 0.726 nan 8.380 nan 0.000 0.467 230 N N 2.294 120.880 118.700 -0.190 0.000 2.429 230 N HA -0.035 4.705 4.740 0.000 0.000 0.271 230 N C 0.761 176.262 175.510 -0.016 0.000 1.272 230 N CA 0.358 53.347 53.050 -0.103 0.000 0.921 230 N CB 0.537 38.945 38.487 -0.133 0.000 1.128 230 N HN 0.069 nan 8.380 nan 0.000 0.481 231 K N 1.743 122.139 120.400 -0.007 0.000 2.360 231 K HA -0.040 4.280 4.320 0.000 0.000 0.201 231 K C 0.408 177.036 176.600 0.046 0.000 1.046 231 K CA 1.106 57.401 56.287 0.013 0.000 0.945 231 K CB 0.318 32.815 32.500 -0.005 0.000 0.750 231 K HN 0.509 nan 8.250 nan 0.000 0.464 232 T N 0.170 114.762 114.554 0.063 0.000 3.145 232 T HA 0.103 4.453 4.350 0.000 0.000 0.281 232 T C -0.286 174.479 174.700 0.109 0.000 1.003 232 T CA -0.520 61.614 62.100 0.056 0.000 0.901 232 T CB -0.084 68.798 68.868 0.024 0.000 1.112 232 T HN 0.022 nan 8.240 nan 0.000 0.535 233 F N 5.151 125.089 119.950 -0.021 0.000 2.623 233 F HA 0.045 4.572 4.527 0.000 0.000 0.386 233 F C 1.201 176.990 175.800 -0.019 0.000 1.068 233 F CA -1.083 56.907 58.000 -0.017 0.000 1.265 233 F CB 0.544 39.520 39.000 -0.040 0.000 1.026 233 F HN 0.155 nan 8.300 nan 0.000 0.568 234 N N 3.073 121.492 118.700 -0.468 0.000 2.461 234 N HA 0.129 4.870 4.740 0.000 0.000 0.188 234 N C 1.313 176.430 175.510 -0.656 0.000 1.134 234 N CA 0.716 53.505 53.050 -0.435 0.000 0.878 234 N CB -0.018 38.361 38.487 -0.180 0.000 0.972 234 N HN 0.896 nan 8.380 nan 0.000 0.456 235 G N -1.725 106.208 108.800 -1.445 0.000 2.195 235 G HA2 -0.222 3.738 3.960 0.000 0.000 0.246 235 G HA3 -0.222 3.738 3.960 0.000 0.000 0.246 235 G C -0.151 174.465 174.900 -0.474 0.000 0.984 235 G CA 0.476 45.058 45.100 -0.863 0.000 0.633 235 G HN 0.507 nan 8.290 nan 0.000 0.525 236 T N 0.461 114.760 114.554 -0.424 0.000 3.078 236 T HA 0.728 5.078 4.350 0.000 0.000 0.328 236 T C 0.347 175.128 174.700 0.135 0.000 0.987 236 T CA 0.530 62.650 62.100 0.034 0.000 1.049 236 T CB 1.196 70.156 68.868 0.153 0.000 1.011 236 T HN 1.973 nan 8.240 nan 0.000 0.463 237 G N 3.963 112.967 108.800 0.340 0.000 2.350 237 G HA2 0.323 4.283 3.960 0.000 0.000 0.282 237 G HA3 0.323 4.283 3.960 0.000 0.000 0.282 237 G C -3.375 171.782 174.900 0.430 0.000 1.314 237 G CA -0.987 44.314 45.100 0.335 0.000 0.915 237 G HN 0.407 nan 8.290 nan 0.000 0.499 238 P HA 0.435 nan 4.420 nan 0.000 0.276 238 P C -0.424 176.947 177.300 0.119 0.000 1.230 238 P CA -0.074 63.146 63.100 0.201 0.000 0.776 238 P CB 1.464 33.239 31.700 0.124 0.000 0.888 239 c N 3.971 122.580 118.600 0.015 0.000 2.298 239 c HA 0.376 4.946 4.570 0.000 0.000 0.323 239 c C 1.860 175.894 174.090 -0.092 0.000 1.284 239 c CA 0.086 56.264 56.329 -0.251 0.000 1.577 239 c CB -0.252 41.897 42.510 -0.602 0.000 2.249 239 c HN 0.748 nan 8.230 nan 0.000 0.497 240 T N 0.933 115.432 114.554 -0.093 0.000 3.081 240 T HA 0.081 4.431 4.350 0.000 0.000 0.255 240 T C 0.509 175.177 174.700 -0.052 0.000 1.113 240 T CA 0.496 62.570 62.100 -0.043 0.000 1.082 240 T CB -0.251 68.602 68.868 -0.025 0.000 0.939 240 T HN 0.652 nan 8.240 nan 0.000 0.506 241 N N 1.703 120.346 118.700 -0.095 0.000 2.706 241 N HA 0.385 5.125 4.740 0.000 0.000 0.240 241 N C -1.525 173.928 175.510 -0.096 0.000 1.039 241 N CA -0.290 52.711 53.050 -0.083 0.000 0.888 241 N CB 1.390 39.824 38.487 -0.089 0.000 1.128 241 N HN 0.110 nan 8.380 nan 0.000 0.512 242 V N 1.150 121.042 119.914 -0.037 0.000 2.628 242 V HA 0.575 4.695 4.120 0.000 0.000 0.306 242 V C 0.333 176.438 176.094 0.017 0.000 1.045 242 V CA -0.696 61.608 62.300 0.006 0.000 0.905 242 V CB 1.775 33.648 31.823 0.083 0.000 0.997 242 V HN 0.442 nan 8.190 nan 0.000 0.436 243 S N 1.403 117.121 115.700 0.031 0.000 2.607 243 S HA 0.670 5.140 4.470 0.000 0.000 0.303 243 S C -0.231 174.414 174.600 0.074 0.000 1.086 243 S CA -0.539 57.685 58.200 0.040 0.000 0.995 243 S CB 2.038 65.254 63.200 0.027 0.000 1.084 243 S HN 0.806 nan 8.310 nan 0.000 0.507 244 T N 2.136 116.730 114.554 0.066 0.000 2.795 244 T HA 0.590 4.940 4.350 0.000 0.000 0.282 244 T C -0.247 174.504 174.700 0.085 0.000 0.980 244 T CA -0.569 61.578 62.100 0.080 0.000 1.012 244 T CB 0.855 69.757 68.868 0.058 0.000 0.936 244 T HN 0.534 nan 8.240 nan 0.000 0.457 245 V N 2.066 122.047 119.914 0.112 0.000 2.864 245 V HA 0.492 4.612 4.120 0.000 0.000 0.314 245 V C 0.869 177.016 176.094 0.089 0.000 1.073 245 V CA -0.871 61.495 62.300 0.111 0.000 0.956 245 V CB 1.976 33.901 31.823 0.170 0.000 1.023 245 V HN 0.798 nan 8.190 nan 0.000 0.435 246 Q N 0.840 120.681 119.800 0.068 0.000 2.083 246 Q HA 0.106 4.446 4.340 0.000 0.000 0.198 246 Q C 0.250 176.277 176.000 0.044 0.000 0.969 246 Q CA 1.698 57.530 55.803 0.049 0.000 0.838 246 Q CB 0.253 29.010 28.738 0.031 0.000 0.900 246 Q HN 0.914 nan 8.270 nan 0.000 0.436 247 c N -0.605 118.025 118.600 0.049 0.000 3.171 247 c HA 0.405 4.975 4.570 0.000 0.000 0.308 247 c C 0.485 174.580 174.090 0.008 0.000 1.334 247 c CA -1.236 55.109 56.329 0.026 0.000 1.473 247 c CB 1.270 43.805 42.510 0.041 0.000 1.866 247 c HN 0.454 nan 8.230 nan 0.000 0.465 248 T N -0.678 113.787 114.554 -0.148 0.000 2.766 248 T HA 0.293 4.643 4.350 0.000 0.000 0.295 248 T C 0.373 175.070 174.700 -0.005 0.000 1.024 248 T CA 0.046 61.940 62.100 -0.343 0.000 1.018 248 T CB 0.193 68.614 68.868 -0.746 0.000 1.002 248 T HN 0.893 nan 8.240 nan 0.000 0.532 249 H N -0.359 118.748 119.070 0.061 0.000 2.730 249 H HA 0.276 4.832 4.556 0.000 0.000 0.376 249 H C 0.763 175.950 175.328 -0.234 0.000 1.299 249 H CA -0.457 55.614 56.048 0.038 0.000 1.447 249 H CB -0.468 29.350 29.762 0.093 0.000 1.493 249 H HN 0.932 nan 8.280 nan 0.000 0.619 250 G N 1.127 109.642 108.800 -0.474 0.000 2.356 250 G HA2 0.390 4.350 3.960 0.000 0.000 0.273 250 G HA3 0.390 4.350 3.960 0.000 0.000 0.273 250 G C -0.136 174.480 174.900 -0.473 0.000 1.213 250 G CA -0.574 43.989 45.100 -0.896 0.000 0.955 250 G HN 0.595 nan 8.290 nan 0.000 0.454 251 I N 2.721 122.997 120.570 -0.491 0.000 2.339 251 I HA 0.280 4.450 4.170 0.000 0.000 0.290 251 I C 0.548 176.576 176.117 -0.148 0.000 0.994 251 I CA -0.617 60.524 61.300 -0.265 0.000 1.191 251 I CB 1.554 39.412 38.000 -0.237 0.000 1.343 251 I HN 0.305 nan 8.210 nan 0.000 0.458 252 R N 7.531 128.002 120.500 -0.049 0.000 2.216 252 R HA 0.259 4.599 4.340 0.000 0.000 0.332 252 R C -2.137 174.189 176.300 0.042 0.000 1.056 252 R CA -1.482 54.604 56.100 -0.025 0.000 0.901 252 R CB 0.586 30.883 30.300 -0.006 0.000 1.039 252 R HN 0.334 nan 8.270 nan 0.000 0.456 253 P HA 0.051 nan 4.420 nan 0.000 0.230 253 P C -0.304 177.161 177.300 0.276 0.000 1.791 253 P CA -0.117 63.012 63.100 0.049 0.000 1.020 253 P CB 0.160 31.767 31.700 -0.154 0.000 1.977 254 V N 2.705 122.804 119.914 0.308 0.000 2.470 254 V HA 0.024 4.144 4.120 0.000 0.000 0.276 254 V C 0.928 177.175 176.094 0.255 0.000 1.040 254 V CA -0.234 62.218 62.300 0.253 0.000 1.008 254 V CB 1.255 33.171 31.823 0.154 0.000 0.990 254 V HN 0.117 nan 8.190 nan 0.000 0.477 255 V N 6.248 126.301 119.914 0.231 0.000 2.368 255 V HA 0.585 4.705 4.120 0.000 0.000 0.266 255 V C 0.334 176.432 176.094 0.007 0.000 1.045 255 V CA 0.313 62.574 62.300 -0.064 0.000 0.899 255 V CB 0.944 32.549 31.823 -0.363 0.000 1.006 255 V HN 1.120 nan 8.190 nan 0.000 0.470 256 S N 3.203 118.863 115.700 -0.067 0.000 2.588 256 S HA 0.780 5.250 4.470 0.000 0.000 0.269 256 S C -0.535 174.073 174.600 0.013 0.000 1.157 256 S CA -0.339 57.892 58.200 0.051 0.000 0.824 256 S CB 2.352 65.653 63.200 0.168 0.000 1.126 256 S HN 0.812 nan 8.310 nan 0.000 0.464 257 T N -1.190 113.427 114.554 0.106 0.000 2.942 257 T HA 0.707 5.057 4.350 0.000 0.000 0.289 257 T C 0.486 175.311 174.700 0.208 0.000 1.044 257 T CA -0.056 62.104 62.100 0.099 0.000 1.023 257 T CB 1.378 70.289 68.868 0.071 0.000 1.123 257 T HN 0.931 nan 8.240 nan 0.000 0.512 258 Q N -0.819 119.047 119.800 0.110 0.000 2.540 258 Q HA -0.211 4.129 4.340 0.000 0.000 0.186 258 Q C -0.286 175.758 176.000 0.072 0.000 2.876 258 Q CA 1.688 57.544 55.803 0.089 0.000 0.213 258 Q CB -1.518 27.307 28.738 0.145 0.000 0.199 258 Q HN 0.732 nan 8.270 nan 0.000 0.403 259 L N 1.796 123.026 121.223 0.012 0.000 2.329 259 L HA 0.546 4.886 4.340 0.000 0.000 0.279 259 L C -0.156 176.717 176.870 0.004 0.000 1.014 259 L CA -0.596 54.205 54.840 -0.066 0.000 0.814 259 L CB 1.199 43.023 42.059 -0.392 0.000 1.257 259 L HN 0.101 nan 8.230 nan 0.000 0.424 260 L N 4.597 125.831 121.223 0.018 0.000 2.276 260 L HA 0.509 4.849 4.340 0.000 0.000 0.286 260 L C -0.510 176.372 176.870 0.020 0.000 1.061 260 L CA -0.293 54.564 54.840 0.027 0.000 0.807 260 L CB 1.043 43.121 42.059 0.032 0.000 1.177 260 L HN 0.427 nan 8.230 nan 0.000 0.429 261 L N 3.878 125.117 121.223 0.028 0.000 2.346 261 L HA 0.501 4.841 4.340 0.000 0.000 0.274 261 L C 0.183 177.068 176.870 0.025 0.000 1.007 261 L CA -0.854 53.989 54.840 0.004 0.000 0.818 261 L CB 1.513 43.556 42.059 -0.025 0.000 1.284 261 L HN 0.597 nan 8.230 nan 0.000 0.424 262 N N 0.613 119.319 118.700 0.011 0.000 2.714 262 N HA -0.154 4.586 4.740 0.000 0.000 0.250 262 N C 0.053 175.593 175.510 0.050 0.000 1.117 262 N CA 1.065 54.127 53.050 0.020 0.000 0.719 262 N CB -1.103 37.390 38.487 0.010 0.000 1.081 262 N HN 0.991 nan 8.380 nan 0.000 0.557 263 G N -1.393 107.445 108.800 0.063 0.000 2.641 263 G HA2 0.614 4.574 3.960 0.000 0.000 0.239 263 G HA3 0.614 4.574 3.960 0.000 0.000 0.239 263 G C -0.297 174.656 174.900 0.089 0.000 1.402 263 G CA -0.191 44.968 45.100 0.099 0.000 1.046 263 G HN 0.140 nan 8.290 nan 0.000 0.565 264 S N -0.605 115.160 115.700 0.109 0.000 2.554 264 S HA 0.488 4.958 4.470 0.000 0.000 0.278 264 S C -0.064 174.562 174.600 0.045 0.000 1.242 264 S CA -0.377 57.861 58.200 0.063 0.000 1.051 264 S CB 1.116 64.335 63.200 0.032 0.000 0.986 264 S HN 0.347 nan 8.310 nan 0.000 0.502 265 L N 2.168 123.402 121.223 0.018 0.000 2.357 265 L HA 0.541 4.881 4.340 0.000 0.000 0.273 265 L C 0.716 177.588 176.870 0.003 0.000 1.080 265 L CA -0.870 53.974 54.840 0.007 0.000 0.803 265 L CB 0.697 42.754 42.059 -0.003 0.000 1.174 265 L HN 0.712 nan 8.230 nan 0.000 0.443 266 A N 1.790 124.606 122.820 -0.007 0.000 2.498 266 A HA 0.067 4.387 4.320 0.000 0.000 0.239 266 A C 0.910 178.487 177.584 -0.013 0.000 1.068 266 A CA -0.028 52.003 52.037 -0.010 0.000 0.766 266 A CB 0.132 19.113 19.000 -0.033 0.000 1.003 266 A HN 0.933 nan 8.150 nan 0.000 0.497 267 E N 0.906 121.101 120.200 -0.008 0.000 2.216 267 E HA -0.081 4.269 4.350 0.000 0.000 0.192 267 E C 0.982 177.572 176.600 -0.017 0.000 0.988 267 E CA 1.220 57.612 56.400 -0.014 0.000 0.834 267 E CB 0.247 29.938 29.700 -0.015 0.000 0.772 267 E HN 0.870 nan 8.360 nan 0.000 0.479 268 E N 0.175 120.364 120.200 -0.018 0.000 3.770 268 E HA 0.155 4.505 4.350 0.000 0.000 0.331 268 E C 0.030 176.612 176.600 -0.029 0.000 0.714 268 E CA -0.419 55.968 56.400 -0.022 0.000 1.547 268 E CB 0.328 30.017 29.700 -0.018 0.000 2.420 268 E HN -0.015 nan 8.360 nan 0.000 0.501 269 E N 1.113 121.293 120.200 -0.034 0.000 2.312 269 E HA 0.256 4.606 4.350 0.000 0.000 0.259 269 E C -0.556 176.012 176.600 -0.052 0.000 1.122 269 E CA -0.513 55.861 56.400 -0.045 0.000 0.922 269 E CB 1.441 31.112 29.700 -0.048 0.000 1.109 269 E HN -0.033 nan 8.360 nan 0.000 0.442 270 V N 1.702 121.578 119.914 -0.064 0.000 2.814 270 V HA -0.028 4.092 4.120 0.000 0.000 0.307 270 V C 0.043 176.094 176.094 -0.071 0.000 1.089 270 V CA 0.397 62.654 62.300 -0.072 0.000 1.212 270 V CB 0.561 32.331 31.823 -0.089 0.000 0.912 270 V HN 0.314 nan 8.190 nan 0.000 0.497 271 V N 5.950 125.819 119.914 -0.074 0.000 2.604 271 V HA 0.573 4.693 4.120 0.000 0.000 0.305 271 V C -0.222 175.841 176.094 -0.051 0.000 1.043 271 V CA -0.589 61.665 62.300 -0.077 0.000 0.888 271 V CB 1.811 33.564 31.823 -0.118 0.000 0.995 271 V HN 0.783 nan 8.190 nan 0.000 0.429 272 I N 1.851 122.422 120.570 0.001 0.000 2.530 272 I HA 0.821 4.991 4.170 0.000 0.000 0.297 272 I C -0.522 175.736 176.117 0.235 0.000 1.011 272 I CA -0.777 60.591 61.300 0.113 0.000 1.107 272 I CB 1.998 40.095 38.000 0.161 0.000 1.285 272 I HN 0.512 nan 8.210 nan 0.000 0.436 273 R N 3.412 124.038 120.500 0.211 0.000 2.673 273 R HA 0.730 5.070 4.340 0.000 0.000 0.281 273 R C -1.156 175.165 176.300 0.036 0.000 0.991 273 R CA -0.837 55.360 56.100 0.162 0.000 0.896 273 R CB 2.302 32.632 30.300 0.051 0.000 1.201 273 R HN 0.824 nan 8.270 nan 0.000 0.457 274 S N 0.536 116.033 115.700 -0.339 0.000 2.550 274 S HA 0.151 4.621 4.470 0.000 0.000 0.270 274 S C -0.004 174.065 174.600 -0.886 0.000 1.145 274 S CA -0.679 57.065 58.200 -0.759 0.000 0.852 274 S CB 2.166 64.522 63.200 -1.407 0.000 1.119 274 S HN 0.381 nan 8.310 nan 0.000 0.465 275 V N 2.543 121.520 119.914 -1.562 0.000 2.809 275 V HA 0.297 4.417 4.120 0.000 0.000 0.256 275 V C 0.150 175.872 176.094 -0.620 0.000 1.080 275 V CA 1.818 63.291 62.300 -1.379 0.000 1.102 275 V CB -0.604 30.335 31.823 -1.472 0.000 0.705 275 V HN 0.782 nan 8.190 nan 0.000 0.475 276 N N -1.251 117.118 118.700 -0.553 0.000 3.112 276 N HA 0.144 4.884 4.740 0.000 0.000 0.231 276 N C -0.164 175.229 175.510 -0.195 0.000 1.385 276 N CA -0.442 52.443 53.050 -0.277 0.000 0.790 276 N CB -0.088 38.282 38.487 -0.195 0.000 1.563 276 N HN 0.082 nan 8.380 nan 0.000 0.613 277 F N 0.639 120.557 119.950 -0.054 0.000 2.202 277 F HA -0.126 4.401 4.527 0.000 0.000 0.301 277 F C 2.171 178.077 175.800 0.176 0.000 1.082 277 F CA 1.409 59.444 58.000 0.058 0.000 1.313 277 F CB 0.185 39.114 39.000 -0.118 0.000 1.024 277 F HN 0.378 nan 8.300 nan 0.000 0.495 278 T N -1.858 112.844 114.554 0.247 0.000 2.962 278 T HA -0.162 4.188 4.350 0.000 0.000 0.270 278 T C 0.623 175.388 174.700 0.110 0.000 1.088 278 T CA 0.785 62.997 62.100 0.186 0.000 1.127 278 T CB -0.307 68.620 68.868 0.099 0.000 0.883 278 T HN 0.003 nan 8.240 nan 0.000 0.493 279 D N 2.259 122.692 120.400 0.054 0.000 2.339 279 D HA 0.081 4.721 4.640 0.000 0.000 0.241 279 D C 0.993 177.293 176.300 -0.000 0.000 1.183 279 D CA -0.495 53.504 54.000 -0.002 0.000 0.859 279 D CB 0.490 41.256 40.800 -0.056 0.000 1.067 279 D HN 0.131 nan 8.370 nan 0.000 0.484 280 N N 3.550 122.242 118.700 -0.012 0.000 2.381 280 N HA -0.159 4.581 4.740 0.000 0.000 0.182 280 N C 1.234 176.718 175.510 -0.045 0.000 1.025 280 N CA 0.969 53.996 53.050 -0.038 0.000 0.888 280 N CB -0.350 38.092 38.487 -0.075 0.000 0.965 280 N HN 0.288 nan 8.380 nan 0.000 0.438 281 A N -0.165 122.626 122.820 -0.047 0.000 2.169 281 A HA 0.050 4.370 4.320 0.000 0.000 0.212 281 A C 0.697 178.240 177.584 -0.068 0.000 1.153 281 A CA 0.278 52.284 52.037 -0.052 0.000 0.756 281 A CB -0.056 18.915 19.000 -0.048 0.000 0.813 281 A HN 0.019 nan 8.150 nan 0.000 0.471 282 K N 1.421 121.765 120.400 -0.093 0.000 2.205 282 K HA 0.320 4.640 4.320 0.000 0.000 0.279 282 K C -0.328 176.196 176.600 -0.127 0.000 1.027 282 K CA -0.067 56.126 56.287 -0.158 0.000 0.932 282 K CB 0.652 32.991 32.500 -0.269 0.000 1.032 282 K HN 0.121 nan 8.250 nan 0.000 0.466 283 T N 3.049 117.531 114.554 -0.120 0.000 2.916 283 T HA 0.212 4.562 4.350 0.000 0.000 0.303 283 T C 0.767 175.447 174.700 -0.032 0.000 1.025 283 T CA -0.048 62.030 62.100 -0.037 0.000 1.142 283 T CB 0.227 69.100 68.868 0.009 0.000 0.947 283 T HN 0.288 nan 8.240 nan 0.000 0.544 284 I N 3.840 124.449 120.570 0.064 0.000 2.312 284 I HA 0.351 4.521 4.170 0.000 0.000 0.290 284 I C 0.065 176.264 176.117 0.137 0.000 1.008 284 I CA -0.520 60.850 61.300 0.117 0.000 1.226 284 I CB 0.950 39.113 38.000 0.271 0.000 1.371 284 I HN 0.453 nan 8.210 nan 0.000 0.468 285 I N 7.109 127.769 120.570 0.149 0.000 2.325 285 I HA 0.257 4.427 4.170 0.000 0.000 0.291 285 I C -0.257 175.899 176.117 0.065 0.000 1.019 285 I CA -0.627 60.733 61.300 0.100 0.000 1.302 285 I CB 1.231 39.278 38.000 0.077 0.000 1.401 285 I HN 0.204 nan 8.210 nan 0.000 0.485 286 V N 6.459 126.401 119.914 0.047 0.000 2.427 286 V HA 0.301 4.421 4.120 0.000 0.000 0.286 286 V C -0.076 176.010 176.094 -0.014 0.000 1.034 286 V CA -0.595 61.717 62.300 0.019 0.000 0.893 286 V CB 1.509 33.349 31.823 0.029 0.000 0.982 286 V HN 0.724 nan 8.190 nan 0.000 0.452 287 Q N 4.148 123.920 119.800 -0.047 0.000 2.341 287 Q HA 0.556 4.896 4.340 0.000 0.000 0.268 287 Q C -1.183 174.787 176.000 -0.051 0.000 1.013 287 Q CA -0.582 55.189 55.803 -0.053 0.000 0.798 287 Q CB 1.472 30.151 28.738 -0.098 0.000 1.253 287 Q HN 0.720 nan 8.270 nan 0.000 0.457 288 L N 2.907 124.107 121.223 -0.038 0.000 2.453 288 L HA 0.188 4.528 4.340 0.000 0.000 0.261 288 L C 1.284 178.130 176.870 -0.041 0.000 1.179 288 L CA -0.380 54.430 54.840 -0.050 0.000 0.813 288 L CB 0.336 42.369 42.059 -0.042 0.000 1.110 288 L HN 0.765 nan 8.230 nan 0.000 0.466 289 N N -1.264 117.407 118.700 -0.049 0.000 2.220 289 N HA 0.018 4.758 4.740 0.000 0.000 0.195 289 N C -0.211 175.280 175.510 -0.032 0.000 1.123 289 N CA -0.116 52.912 53.050 -0.037 0.000 0.874 289 N CB 0.694 39.156 38.487 -0.041 0.000 0.995 289 N HN 0.509 nan 8.380 nan 0.000 0.498 290 T N 0.625 115.158 114.554 -0.036 0.000 3.011 290 T HA 0.352 4.702 4.350 0.000 0.000 0.303 290 T C -0.677 174.012 174.700 -0.019 0.000 0.997 290 T CA -0.730 61.353 62.100 -0.027 0.000 1.007 290 T CB 1.683 70.530 68.868 -0.034 0.000 1.017 290 T HN 0.278 nan 8.240 nan 0.000 0.443 291 S N 2.029 117.725 115.700 -0.006 0.000 2.592 291 S HA 0.650 5.120 4.470 0.000 0.000 0.271 291 S C -0.055 174.556 174.600 0.018 0.000 1.326 291 S CA -0.662 57.542 58.200 0.006 0.000 1.024 291 S CB 0.719 63.922 63.200 0.004 0.000 0.921 291 S HN 0.479 nan 8.310 nan 0.000 0.527 292 V N 2.292 122.231 119.914 0.041 0.000 2.487 292 V HA 0.351 4.471 4.120 0.000 0.000 0.298 292 V C 0.014 176.118 176.094 0.016 0.000 1.028 292 V CA -0.821 61.516 62.300 0.062 0.000 0.860 292 V CB 1.417 33.347 31.823 0.179 0.000 0.991 292 V HN 0.970 nan 8.190 nan 0.000 0.427 293 E N 4.203 124.401 120.200 -0.003 0.000 2.360 293 E HA 0.392 4.742 4.350 0.000 0.000 0.269 293 E C -0.636 175.923 176.600 -0.069 0.000 1.022 293 E CA -0.051 56.328 56.400 -0.035 0.000 0.887 293 E CB 1.893 31.578 29.700 -0.026 0.000 0.990 293 E HN 0.559 nan 8.360 nan 0.000 0.426 294 I N 3.177 123.685 120.570 -0.104 0.000 2.439 294 I HA 0.197 4.367 4.170 0.000 0.000 0.285 294 I C -1.420 174.620 176.117 -0.129 0.000 1.021 294 I CA -0.820 60.396 61.300 -0.139 0.000 1.091 294 I CB 0.940 38.814 38.000 -0.210 0.000 1.242 294 I HN 0.379 nan 8.210 nan 0.000 0.439 295 N N 7.060 125.708 118.700 -0.087 0.000 2.424 295 N HA 0.437 5.177 4.740 0.000 0.000 0.271 295 N C -1.302 174.168 175.510 -0.066 0.000 0.985 295 N CA -0.287 52.719 53.050 -0.073 0.000 0.921 295 N CB 1.702 40.168 38.487 -0.034 0.000 1.149 295 N HN 0.452 nan 8.380 nan 0.000 0.492 296 c N 0.355 118.895 118.600 -0.101 0.000 2.493 296 c HA 0.767 5.337 4.570 0.000 0.000 0.326 296 c C 0.743 174.783 174.090 -0.084 0.000 1.200 296 c CA -0.649 55.631 56.329 -0.082 0.000 1.739 296 c CB 1.743 44.194 42.510 -0.098 0.000 2.300 296 c HN 0.679 nan 8.230 nan 0.000 0.500 297 T N -0.375 114.151 114.554 -0.046 0.000 2.900 297 T HA 0.532 4.882 4.350 0.000 0.000 0.295 297 T C 1.003 175.841 174.700 0.231 0.000 1.044 297 T CA 0.320 62.425 62.100 0.008 0.000 0.995 297 T CB 1.395 70.170 68.868 -0.156 0.000 1.072 297 T HN 0.916 nan 8.240 nan 0.000 0.473 298 G N 1.945 110.902 108.800 0.261 0.000 2.586 298 G HA2 0.332 4.292 3.960 0.000 0.000 0.215 298 G HA3 0.332 4.292 3.960 0.000 0.000 0.215 298 G C 0.768 175.690 174.900 0.037 0.000 1.128 298 G CA 0.547 45.746 45.100 0.165 0.000 0.774 298 G HN 1.049 nan 8.290 nan 0.000 0.543 330 H N -2.254 116.919 119.070 0.172 0.000 3.037 330 H HA 0.617 5.173 4.556 0.000 0.000 0.336 330 H C -1.717 173.711 175.328 0.166 0.000 1.323 330 H CA -0.778 55.362 56.048 0.153 0.000 1.159 330 H CB 1.252 31.069 29.762 0.092 0.000 1.882 330 H HN 0.060 nan 8.280 nan 0.000 0.535 331 c N 1.921 120.674 118.600 0.256 0.000 2.455 331 c HA 0.448 5.018 4.570 0.000 0.000 0.320 331 c C -0.193 173.979 174.090 0.135 0.000 1.226 331 c CA -0.635 55.781 56.329 0.145 0.000 1.569 331 c CB 0.779 43.363 42.510 0.124 0.000 2.200 331 c HN 0.645 nan 8.230 nan 0.000 0.491 332 N N 2.089 120.841 118.700 0.087 0.000 2.399 332 N HA 0.721 5.461 4.740 0.000 0.000 0.295 332 N C -1.030 174.456 175.510 -0.040 0.000 1.048 332 N CA -0.224 52.852 53.050 0.044 0.000 0.886 332 N CB 1.281 39.814 38.487 0.077 0.000 1.185 332 N HN 0.570 nan 8.380 nan 0.000 0.487 333 I N 0.775 121.301 120.570 -0.073 0.000 2.569 333 I HA 0.348 4.518 4.170 0.000 0.000 0.290 333 I C -0.117 175.969 176.117 -0.051 0.000 1.088 333 I CA -1.176 60.059 61.300 -0.108 0.000 1.047 333 I CB 2.017 39.858 38.000 -0.263 0.000 1.237 333 I HN 0.418 nan 8.210 nan 0.000 0.421 334 A N 5.760 128.575 122.820 -0.008 0.000 2.524 334 A HA 0.154 4.474 4.320 0.000 0.000 0.250 334 A C 1.371 178.991 177.584 0.061 0.000 1.078 334 A CA 0.098 52.148 52.037 0.023 0.000 0.761 334 A CB 0.116 19.134 19.000 0.029 0.000 1.012 334 A HN 0.961 nan 8.150 nan 0.000 0.500 335 R N 2.572 123.104 120.500 0.053 0.000 2.075 335 R HA -0.122 4.218 4.340 0.000 0.000 0.232 335 R C 2.081 178.449 176.300 0.113 0.000 1.126 335 R CA 1.648 57.800 56.100 0.088 0.000 0.963 335 R CB -0.230 30.102 30.300 0.054 0.000 0.858 335 R HN 0.820 nan 8.270 nan 0.000 0.435 336 A N 1.284 124.148 122.820 0.074 0.000 1.877 336 A HA -0.167 4.153 4.320 0.000 0.000 0.216 336 A C 1.977 179.597 177.584 0.060 0.000 1.186 336 A CA 1.560 53.634 52.037 0.061 0.000 0.620 336 A CB -0.317 18.706 19.000 0.039 0.000 0.822 336 A HN 0.326 nan 8.150 nan 0.000 0.443 337 K N -1.423 119.018 120.400 0.069 0.000 2.057 337 K HA -0.173 4.147 4.320 0.000 0.000 0.207 337 K C 2.012 178.657 176.600 0.075 0.000 1.049 337 K CA 1.419 57.741 56.287 0.058 0.000 0.931 337 K CB -0.291 32.249 32.500 0.066 0.000 0.714 337 K HN 0.787 nan 8.250 nan 0.000 0.440 338 W N 2.271 123.525 121.300 -0.076 0.000 2.358 338 W HA -0.227 4.433 4.660 0.000 0.000 0.303 338 W C 1.645 178.102 176.519 -0.103 0.000 1.208 338 W CA 1.527 58.801 57.345 -0.118 0.000 1.274 338 W CB -0.216 29.160 29.460 -0.140 0.000 1.138 338 W HN 0.163 nan 8.180 nan 0.000 0.515 339 N N 0.958 119.660 118.700 0.003 0.000 2.120 339 N HA -0.256 4.484 4.740 0.000 0.000 0.188 339 N C 1.462 176.915 175.510 -0.094 0.000 1.024 339 N CA 2.089 55.145 53.050 0.011 0.000 0.852 339 N CB -0.737 37.831 38.487 0.135 0.000 1.003 339 N HN 0.058 nan 8.380 nan 0.000 0.424 340 N N -0.897 117.744 118.700 -0.100 0.000 2.166 340 N HA -0.087 4.653 4.740 0.000 0.000 0.186 340 N C 1.287 176.627 175.510 -0.283 0.000 1.019 340 N CA 1.649 54.617 53.050 -0.135 0.000 0.856 340 N CB -0.428 38.014 38.487 -0.075 0.000 0.993 340 N HN 0.168 nan 8.380 nan 0.000 0.426 341 T N 0.787 115.109 114.554 -0.387 0.000 2.708 341 T HA -0.055 4.295 4.350 0.000 0.000 0.266 341 T C 1.873 176.149 174.700 -0.706 0.000 1.037 341 T CA 1.131 62.914 62.100 -0.529 0.000 1.146 341 T CB -0.343 68.124 68.868 -0.668 0.000 0.865 341 T HN 0.173 nan 8.240 nan 0.000 0.435 342 L N 0.766 121.422 121.223 -0.945 0.000 2.042 342 L HA -0.142 4.198 4.340 0.000 0.000 0.210 342 L C 2.712 178.907 176.870 -1.124 0.000 1.076 342 L CA 1.452 55.662 54.840 -1.051 0.000 0.749 342 L CB -0.516 40.977 42.059 -0.943 0.000 0.893 342 L HN 0.231 nan 8.230 nan 0.000 0.432 343 K N 0.051 119.736 120.400 -1.192 0.000 2.057 343 K HA -0.221 4.099 4.320 0.000 0.000 0.207 343 K C 2.144 178.493 176.600 -0.418 0.000 1.049 343 K CA 1.456 57.115 56.287 -1.047 0.000 0.931 343 K CB 0.018 32.201 32.500 -0.529 0.000 0.714 343 K HN 0.372 nan 8.250 nan 0.000 0.440 344 Q N 0.232 119.829 119.800 -0.339 0.000 2.079 344 Q HA -0.119 4.221 4.340 0.000 0.000 0.200 344 Q C 2.158 178.049 176.000 -0.182 0.000 0.974 344 Q CA 1.541 57.224 55.803 -0.199 0.000 0.840 344 Q CB -0.052 28.572 28.738 -0.189 0.000 0.898 344 Q HN 0.379 nan 8.270 nan 0.000 0.430 345 I N 0.527 120.946 120.570 -0.252 0.000 2.202 345 I HA -0.251 3.919 4.170 0.000 0.000 0.242 345 I C 2.451 178.509 176.117 -0.098 0.000 1.091 345 I CA 0.917 62.118 61.300 -0.166 0.000 1.368 345 I CB -0.442 37.454 38.000 -0.174 0.000 1.058 345 I HN 0.146 nan 8.210 nan 0.000 0.410 346 A N -0.048 122.718 122.820 -0.090 0.000 1.908 346 A HA -0.264 4.056 4.320 0.000 0.000 0.218 346 A C 2.500 180.191 177.584 0.178 0.000 1.181 346 A CA 2.304 54.356 52.037 0.025 0.000 0.627 346 A CB -0.878 18.082 19.000 -0.067 0.000 0.818 346 A HN 0.415 nan 8.150 nan 0.000 0.445 347 S N -0.811 114.988 115.700 0.164 0.000 2.382 347 S HA -0.176 4.294 4.470 0.000 0.000 0.228 347 S C 2.061 176.602 174.600 -0.097 0.000 1.027 347 S CA 1.661 59.843 58.200 -0.029 0.000 0.991 347 S CB -0.261 62.926 63.200 -0.022 0.000 0.823 347 S HN 0.455 nan 8.310 nan 0.000 0.469 348 K N 1.058 121.406 120.400 -0.087 0.000 2.103 348 K HA 0.125 4.445 4.320 0.000 0.000 0.204 348 K C 2.071 178.595 176.600 -0.127 0.000 1.052 348 K CA 0.827 57.046 56.287 -0.113 0.000 0.945 348 K CB -0.749 31.687 32.500 -0.105 0.000 0.722 348 K HN 0.440 nan 8.250 nan 0.000 0.443 349 L N 0.186 121.348 121.223 -0.101 0.000 2.093 349 L HA -0.109 4.231 4.340 0.000 0.000 0.208 349 L C 2.610 179.533 176.870 0.089 0.000 1.085 349 L CA 1.045 55.866 54.840 -0.032 0.000 0.755 349 L CB -0.317 41.576 42.059 -0.276 0.000 0.904 349 L HN 0.128 nan 8.230 nan 0.000 0.435 350 R N 0.105 120.615 120.500 0.016 0.000 2.073 350 R HA -0.215 4.125 4.340 0.000 0.000 0.234 350 R C 2.256 178.516 176.300 -0.066 0.000 1.134 350 R CA 1.702 57.799 56.100 -0.005 0.000 0.952 350 R CB -0.283 29.934 30.300 -0.138 0.000 0.850 350 R HN 0.389 nan 8.270 nan 0.000 0.433 351 E N 0.337 120.461 120.200 -0.128 0.000 2.204 351 E HA -0.277 4.073 4.350 0.000 0.000 0.195 351 E C 1.851 178.319 176.600 -0.220 0.000 0.990 351 E CA 1.326 57.631 56.400 -0.158 0.000 0.821 351 E CB 0.195 29.801 29.700 -0.157 0.000 0.750 351 E HN 0.167 nan 8.360 nan 0.000 0.477 352 Q N -0.634 118.979 119.800 -0.312 0.000 2.226 352 Q HA 0.021 4.361 4.340 0.000 0.000 0.199 352 Q C 1.236 176.867 176.000 -0.615 0.000 0.945 352 Q CA 1.330 56.765 55.803 -0.614 0.000 0.861 352 Q CB -0.112 27.994 28.738 -1.055 0.000 0.953 352 Q HN 0.342 nan 8.270 nan 0.000 0.490 353 F N -0.871 119.003 119.950 -0.127 0.000 2.678 353 F HA 0.507 5.034 4.527 0.000 0.000 0.291 353 F C 0.698 176.478 175.800 -0.034 0.000 1.123 353 F CA 0.541 58.512 58.000 -0.048 0.000 1.395 353 F CB 1.477 40.502 39.000 0.041 0.000 1.121 353 F HN 0.120 nan 8.300 nan 0.000 0.592 354 G N 0.208 109.062 108.800 0.091 0.000 2.226 354 G HA2 -0.067 3.893 3.960 0.000 0.000 0.257 354 G HA3 -0.067 3.893 3.960 0.000 0.000 0.257 354 G C -0.462 174.444 174.900 0.009 0.000 1.732 354 G CA -0.865 44.259 45.100 0.041 0.000 0.914 354 G HN -0.134 nan 8.290 nan 0.000 0.742 355 N N 0.991 119.673 118.700 -0.030 0.000 2.381 355 N HA -0.096 4.644 4.740 0.000 0.000 0.182 355 N C 1.741 177.224 175.510 -0.045 0.000 1.025 355 N CA 1.438 54.449 53.050 -0.064 0.000 0.888 355 N CB 0.046 38.491 38.487 -0.070 0.000 0.965 355 N HN 0.727 nan 8.380 nan 0.000 0.438 356 N N 0.282 118.978 118.700 -0.006 0.000 2.230 356 N HA -0.004 4.736 4.740 0.000 0.000 0.202 356 N C -0.292 175.244 175.510 0.043 0.000 1.119 356 N CA 0.044 53.102 53.050 0.013 0.000 0.851 356 N CB 0.223 38.717 38.487 0.012 0.000 0.990 356 N HN 0.026 nan 8.380 nan 0.000 0.497 357 K N 0.659 121.094 120.400 0.058 0.000 2.205 357 K HA 0.236 4.557 4.320 0.000 0.000 0.279 357 K C -0.345 176.337 176.600 0.137 0.000 1.027 357 K CA -0.270 56.068 56.287 0.086 0.000 0.932 357 K CB 0.937 33.496 32.500 0.099 0.000 1.032 357 K HN -0.022 nan 8.250 nan 0.000 0.466 358 T N 3.474 118.104 114.554 0.128 0.000 2.851 358 T HA 0.212 4.562 4.350 0.000 0.000 0.298 358 T C 0.284 175.083 174.700 0.166 0.000 0.977 358 T CA -0.356 61.844 62.100 0.166 0.000 1.126 358 T CB 0.331 69.259 68.868 0.100 0.000 0.916 358 T HN 0.237 nan 8.240 nan 0.000 0.529 359 I N 4.582 125.290 120.570 0.231 0.000 2.321 359 I HA 0.417 4.588 4.170 0.000 0.000 0.291 359 I C 0.070 176.228 176.117 0.068 0.000 0.998 359 I CA -0.669 60.724 61.300 0.155 0.000 1.227 359 I CB 0.890 38.968 38.000 0.129 0.000 1.368 359 I HN 0.563 nan 8.210 nan 0.000 0.466 360 I N 6.352 126.915 120.570 -0.011 0.000 2.433 360 I HA 0.378 4.548 4.170 0.000 0.000 0.292 360 I C -0.747 175.333 176.117 -0.062 0.000 1.001 360 I CA -0.547 60.761 61.300 0.013 0.000 1.119 360 I CB 1.610 39.630 38.000 0.033 0.000 1.289 360 I HN 0.241 nan 8.210 nan 0.000 0.438 361 F N 5.266 125.420 119.950 0.340 0.000 2.420 361 F HA 0.556 5.083 4.527 0.000 0.000 0.342 361 F C 0.295 176.270 175.800 0.292 0.000 1.113 361 F CA -0.522 57.699 58.000 0.369 0.000 1.059 361 F CB 1.298 40.581 39.000 0.473 0.000 1.128 361 F HN 0.248 nan 8.300 nan 0.000 0.475 362 K N 1.669 122.316 120.400 0.411 0.000 2.443 362 K HA 0.322 4.642 4.320 0.000 0.000 0.251 362 K C -0.928 175.830 176.600 0.263 0.000 0.972 362 K CA -1.261 55.195 56.287 0.282 0.000 0.833 362 K CB 2.443 35.034 32.500 0.152 0.000 1.317 362 K HN 0.694 nan 8.250 nan 0.000 0.441 363 Q N 0.372 120.305 119.800 0.222 0.000 2.474 363 Q HA 0.083 4.423 4.340 0.000 0.000 0.256 363 Q C -0.039 176.013 176.000 0.088 0.000 1.048 363 Q CA -0.209 55.701 55.803 0.178 0.000 0.922 363 Q CB 0.635 29.470 28.738 0.161 0.000 1.288 363 Q HN 0.428 nan 8.270 nan 0.000 0.484 364 S N 0.561 116.293 115.700 0.053 0.000 2.573 364 S HA -0.058 4.412 4.470 0.000 0.000 0.297 364 S C 0.899 175.522 174.600 0.038 0.000 1.280 364 S CA 0.107 58.322 58.200 0.027 0.000 1.061 364 S CB 0.221 63.443 63.200 0.036 0.000 0.812 364 S HN 0.731 nan 8.310 nan 0.000 0.500 365 S N 3.479 119.192 115.700 0.022 0.000 2.562 365 S HA 0.457 4.928 4.470 0.000 0.000 0.221 365 S C 1.037 175.651 174.600 0.023 0.000 0.975 365 S CA 0.165 58.377 58.200 0.020 0.000 0.918 365 S CB -0.651 62.551 63.200 0.004 0.000 0.772 365 S HN 1.664 nan 8.310 nan 0.000 0.531 366 G N -1.277 107.540 108.800 0.029 0.000 2.361 366 G HA2 0.518 4.478 3.960 0.000 0.000 0.331 366 G HA3 0.518 4.478 3.960 0.000 0.000 0.331 366 G C -0.205 174.715 174.900 0.032 0.000 1.324 366 G CA -0.377 44.742 45.100 0.032 0.000 0.984 366 G HN 1.611 nan 8.290 nan 0.000 0.586 367 G N -0.810 108.012 108.800 0.035 0.000 2.306 367 G HA2 0.430 4.390 3.960 0.000 0.000 0.262 367 G HA3 0.430 4.390 3.960 0.000 0.000 0.262 367 G C -1.057 173.873 174.900 0.051 0.000 1.263 367 G CA 0.276 45.399 45.100 0.038 0.000 1.088 367 G HN 1.204 nan 8.290 nan 0.000 0.489 368 D N 1.432 121.868 120.400 0.059 0.000 2.399 368 D HA 0.368 5.008 4.640 0.000 0.000 0.241 368 D C -1.130 175.237 176.300 0.112 0.000 1.133 368 D CA -0.928 53.119 54.000 0.078 0.000 0.890 368 D CB 1.046 41.896 40.800 0.082 0.000 1.201 368 D HN 0.033 nan 8.370 nan 0.000 0.432 369 P HA -0.152 nan 4.420 nan 0.000 0.217 369 P C 0.824 178.325 177.300 0.335 0.000 1.148 369 P CA 1.268 64.496 63.100 0.214 0.000 0.828 369 P CB 0.341 32.134 31.700 0.155 0.000 0.783 370 E N -0.803 119.585 120.200 0.313 0.000 2.153 370 E HA -0.141 4.209 4.350 0.000 0.000 0.194 370 E C 1.707 178.360 176.600 0.090 0.000 0.988 370 E CA 1.045 57.547 56.400 0.170 0.000 0.811 370 E CB -0.812 28.977 29.700 0.148 0.000 0.746 370 E HN 0.444 nan 8.360 nan 0.000 0.466 371 I N -3.959 116.674 120.570 0.105 0.000 3.854 371 I HA 0.079 4.249 4.170 0.000 0.000 0.312 371 I C 1.571 177.738 176.117 0.084 0.000 1.273 371 I CA 0.190 61.537 61.300 0.078 0.000 1.298 371 I CB 0.179 38.214 38.000 0.058 0.000 1.071 371 I HN -0.176 nan 8.210 nan 0.000 0.428 372 V N 1.300 121.278 119.914 0.106 0.000 2.548 372 V HA -0.039 4.081 4.120 0.000 0.000 0.249 372 V C 1.445 177.621 176.094 0.137 0.000 1.055 372 V CA 1.833 64.197 62.300 0.105 0.000 1.065 372 V CB -1.105 30.781 31.823 0.104 0.000 0.681 372 V HN 0.747 nan 8.190 nan 0.000 0.462 373 T N -2.631 112.026 114.554 0.171 0.000 2.948 373 T HA 0.402 4.753 4.350 0.000 0.000 0.285 373 T C -0.298 174.532 174.700 0.217 0.000 1.019 373 T CA -0.561 61.663 62.100 0.207 0.000 1.013 373 T CB 1.434 70.451 68.868 0.247 0.000 1.117 373 T HN 0.301 nan 8.240 nan 0.000 0.533 374 H N 1.569 120.741 119.070 0.169 0.000 3.015 374 H HA 0.461 5.017 4.556 0.000 0.000 0.268 374 H C -0.004 175.470 175.328 0.242 0.000 1.113 374 H CA -0.281 55.882 56.048 0.192 0.000 1.479 374 H CB -0.384 29.498 29.762 0.199 0.000 1.493 374 H HN 0.780 nan 8.280 nan 0.000 0.486 375 S N 5.270 120.936 115.700 -0.057 0.000 2.537 375 S HA 0.766 5.236 4.470 0.000 0.000 0.301 375 S C -0.825 173.725 174.600 -0.083 0.000 1.092 375 S CA -0.585 57.442 58.200 -0.289 0.000 1.048 375 S CB 1.395 64.267 63.200 -0.545 0.000 1.053 375 S HN 0.616 nan 8.310 nan 0.000 0.501 376 F N -1.242 118.569 119.950 -0.231 0.000 2.858 376 F HA 0.591 5.118 4.527 0.000 0.000 0.319 376 F C -1.556 174.262 175.800 0.031 0.000 1.166 376 F CA -1.200 56.741 58.000 -0.099 0.000 0.899 376 F CB 0.901 39.771 39.000 -0.216 0.000 1.332 376 F HN 0.723 nan 8.300 nan 0.000 0.461 377 N N 0.727 119.526 118.700 0.165 0.000 2.321 377 N HA 0.576 5.316 4.740 0.000 0.000 0.299 377 N C -1.919 173.633 175.510 0.070 0.000 1.048 377 N CA -0.409 52.618 53.050 -0.039 0.000 0.836 377 N CB 2.150 40.540 38.487 -0.161 0.000 1.269 377 N HN 0.993 nan 8.380 nan 0.000 0.486 378 c N 1.550 120.154 118.600 0.006 0.000 2.551 378 c HA 0.679 5.249 4.570 0.000 0.000 0.332 378 c C 1.208 175.333 174.090 0.059 0.000 1.139 378 c CA 0.743 57.066 56.329 -0.010 0.000 1.328 378 c CB -0.273 42.073 42.510 -0.274 0.000 1.903 378 c HN 1.084 nan 8.230 nan 0.000 0.459 379 G N 3.708 112.524 108.800 0.026 0.000 2.258 379 G HA2 0.138 4.098 3.960 0.000 0.000 0.274 379 G HA3 0.138 4.098 3.960 0.000 0.000 0.274 379 G C 1.398 176.295 174.900 -0.005 0.000 1.021 379 G CA 1.477 46.595 45.100 0.029 0.000 0.798 379 G HN 2.843 nan 8.290 nan 0.000 0.507 380 G N -1.925 106.838 108.800 -0.061 0.000 2.199 380 G HA2 -0.223 3.737 3.960 0.000 0.000 0.254 380 G HA3 -0.223 3.737 3.960 0.000 0.000 0.254 380 G C 0.129 174.785 174.900 -0.407 0.000 0.982 380 G CA 0.864 45.834 45.100 -0.217 0.000 0.632 380 G HN 0.960 nan 8.290 nan 0.000 0.529 381 E N -0.321 119.730 120.200 -0.247 0.000 2.242 381 E HA 0.614 4.964 4.350 0.000 0.000 0.275 381 E C -0.608 175.816 176.600 -0.294 0.000 1.002 381 E CA -0.754 55.513 56.400 -0.223 0.000 0.841 381 E CB 0.813 30.483 29.700 -0.050 0.000 1.109 381 E HN 0.163 nan 8.360 nan 0.000 0.394 382 F N 1.754 121.670 119.950 -0.056 0.000 2.371 382 F HA 0.290 4.818 4.527 0.000 0.000 0.363 382 F C 0.074 175.846 175.800 -0.046 0.000 1.122 382 F CA -0.547 57.449 58.000 -0.007 0.000 1.129 382 F CB 0.357 39.400 39.000 0.071 0.000 1.173 382 F HN 0.254 nan 8.300 nan 0.000 0.489 383 F N 2.626 122.364 119.950 -0.353 0.000 2.397 383 F HA 0.446 4.973 4.527 0.000 0.000 0.331 383 F C -0.667 174.852 175.800 -0.468 0.000 1.090 383 F CA -1.026 56.676 58.000 -0.497 0.000 1.065 383 F CB 0.965 39.196 39.000 -1.282 0.000 1.184 383 F HN 0.241 nan 8.300 nan 0.000 0.499 384 Y N 1.576 121.828 120.300 -0.080 0.000 2.402 384 Y HA 0.403 4.953 4.550 0.000 0.000 0.325 384 Y C -0.687 175.270 175.900 0.096 0.000 1.009 384 Y CA -1.138 56.968 58.100 0.011 0.000 1.278 384 Y CB 1.358 39.825 38.460 0.012 0.000 1.105 384 Y HN 0.437 nan 8.280 nan 0.000 0.476 385 c N 2.976 121.736 118.600 0.266 0.000 2.303 385 c HA 0.319 4.889 4.570 0.000 0.000 0.326 385 c C 0.489 174.736 174.090 0.262 0.000 1.285 385 c CA -1.211 55.297 56.329 0.299 0.000 1.675 385 c CB 0.407 43.158 42.510 0.401 0.000 2.289 385 c HN 0.743 nan 8.230 nan 0.000 0.512 386 N N 1.823 120.648 118.700 0.208 0.000 2.427 386 N HA -0.023 4.717 4.740 0.000 0.000 0.269 386 N C 0.961 176.574 175.510 0.171 0.000 1.235 386 N CA 0.262 53.418 53.050 0.176 0.000 0.934 386 N CB 0.843 39.411 38.487 0.136 0.000 1.121 386 N HN 0.848 nan 8.380 nan 0.000 0.480 387 S N 1.248 117.073 115.700 0.208 0.000 2.572 387 S HA 0.026 4.496 4.470 0.000 0.000 0.228 387 S C 1.410 176.165 174.600 0.257 0.000 0.963 387 S CA -0.262 58.075 58.200 0.228 0.000 0.939 387 S CB -0.034 63.390 63.200 0.373 0.000 0.804 387 S HN 0.468 nan 8.310 nan 0.000 0.480 388 T N 3.256 117.930 114.554 0.201 0.000 2.653 388 T HA -0.213 4.137 4.350 0.000 0.000 0.268 388 T C 1.727 176.518 174.700 0.153 0.000 1.035 388 T CA 1.992 64.209 62.100 0.195 0.000 1.154 388 T CB -0.419 68.531 68.868 0.137 0.000 0.862 388 T HN 0.592 nan 8.240 nan 0.000 0.441 389 Q N 0.083 119.927 119.800 0.072 0.000 2.364 389 Q HA 0.092 4.432 4.340 0.000 0.000 0.207 389 Q C 2.132 178.102 176.000 -0.049 0.000 0.970 389 Q CA 0.704 56.518 55.803 0.019 0.000 0.888 389 Q CB -0.230 28.500 28.738 -0.014 0.000 0.951 389 Q HN 0.502 nan 8.270 nan 0.000 0.469 390 L N -1.157 119.965 121.223 -0.168 0.000 2.375 390 L HA 0.061 4.401 4.340 0.000 0.000 0.215 390 L C 0.140 176.745 176.870 -0.441 0.000 1.108 390 L CA 0.356 54.910 54.840 -0.478 0.000 0.830 390 L CB 0.361 41.803 42.059 -1.029 0.000 0.959 390 L HN 0.122 nan 8.230 nan 0.000 0.457 391 F N -0.072 120.005 119.950 0.212 0.000 2.531 391 F HA 0.322 4.849 4.527 0.000 0.000 0.333 391 F C 0.065 176.022 175.800 0.262 0.000 1.292 391 F CA -0.583 57.577 58.000 0.265 0.000 1.184 391 F CB 0.437 39.593 39.000 0.259 0.000 1.426 391 F HN -0.132 nan 8.300 nan 0.000 0.559 392 N N 1.793 120.704 118.700 0.351 0.000 2.732 392 N HA 0.189 4.929 4.740 0.000 0.000 0.230 392 N C -1.428 174.209 175.510 0.212 0.000 1.487 392 N CA -0.095 53.108 53.050 0.256 0.000 0.765 392 N CB 0.663 39.251 38.487 0.169 0.000 1.384 392 N HN 0.294 nan 8.380 nan 0.000 0.530 393 S N -1.059 114.821 115.700 0.300 0.000 2.570 393 S HA 0.692 5.162 4.470 0.000 0.000 0.270 393 S C -0.971 173.715 174.600 0.143 0.000 1.149 393 S CA -0.659 57.636 58.200 0.158 0.000 0.837 393 S CB 1.857 65.166 63.200 0.182 0.000 1.124 393 S HN 0.001 nan 8.310 nan 0.000 0.465 394 T N 1.706 116.151 114.554 -0.183 0.000 2.824 394 T HA 0.609 4.959 4.350 0.000 0.000 0.282 394 T C -1.619 172.819 174.700 -0.437 0.000 0.993 394 T CA -0.234 61.779 62.100 -0.145 0.000 0.967 394 T CB 0.473 69.281 68.868 -0.101 0.000 0.960 394 T HN 0.617 nan 8.240 nan 0.000 0.441 395 W N 1.847 123.078 121.300 -0.114 0.000 2.785 395 W HA 0.587 5.247 4.660 0.000 0.000 0.333 395 W C -0.402 175.957 176.519 -0.268 0.000 1.062 395 W CA -1.289 55.834 57.345 -0.371 0.000 1.233 395 W CB 0.513 29.649 29.460 -0.539 0.000 1.413 395 W HN 0.782 nan 8.180 nan 0.000 0.489 396 F N 1.306 121.400 119.950 0.241 0.000 3.074 396 F HA -0.361 4.166 4.527 0.000 0.000 0.287 396 F C 0.686 176.531 175.800 0.076 0.000 0.932 396 F CA -0.018 58.067 58.000 0.141 0.000 0.995 396 F CB -1.630 37.453 39.000 0.139 0.000 0.966 396 F HN 0.371 nan 8.300 nan 0.000 0.721 411 S N -0.766 114.935 115.700 0.002 0.000 2.600 411 S HA 0.265 4.735 4.470 0.000 0.000 0.265 411 S C 1.339 175.942 174.600 0.005 0.000 1.325 411 S CA 0.998 59.199 58.200 0.001 0.000 1.002 411 S CB 1.206 64.403 63.200 -0.005 0.000 0.921 411 S HN 0.705 nan 8.310 nan 0.000 0.554 412 D N 0.718 121.120 120.400 0.004 0.000 2.178 412 D HA -0.055 4.585 4.640 0.000 0.000 0.201 412 D C 0.632 176.938 176.300 0.009 0.000 0.980 412 D CA 1.408 55.412 54.000 0.008 0.000 0.842 412 D CB 0.106 40.910 40.800 0.006 0.000 0.948 412 D HN 0.441 nan 8.370 nan 0.000 0.472 413 T N -0.866 113.689 114.554 0.001 0.000 2.893 413 T HA 0.464 4.814 4.350 0.000 0.000 0.293 413 T C -0.628 174.063 174.700 -0.015 0.000 1.027 413 T CA -0.935 61.163 62.100 -0.004 0.000 0.988 413 T CB 0.895 69.762 68.868 -0.002 0.000 1.043 413 T HN 0.048 nan 8.240 nan 0.000 0.461 414 I N 4.281 124.833 120.570 -0.031 0.000 2.325 414 I HA 0.279 4.449 4.170 0.000 0.000 0.291 414 I C 0.334 176.423 176.117 -0.046 0.000 1.019 414 I CA -0.465 60.804 61.300 -0.051 0.000 1.302 414 I CB 1.465 39.401 38.000 -0.105 0.000 1.401 414 I HN 0.584 nan 8.210 nan 0.000 0.485 415 T N 7.750 122.285 114.554 -0.030 0.000 2.770 415 T HA 0.487 4.837 4.350 0.000 0.000 0.297 415 T C -0.060 174.652 174.700 0.019 0.000 0.997 415 T CA -0.491 61.605 62.100 -0.006 0.000 0.949 415 T CB 0.517 69.344 68.868 -0.068 0.000 0.941 415 T HN 0.283 nan 8.240 nan 0.000 0.457 416 L N 6.283 127.545 121.223 0.064 0.000 2.276 416 L HA 0.413 4.753 4.340 0.000 0.000 0.286 416 L C -1.989 174.975 176.870 0.158 0.000 1.061 416 L CA -2.394 52.500 54.840 0.090 0.000 0.807 416 L CB 0.770 42.883 42.059 0.090 0.000 1.177 416 L HN 0.298 nan 8.230 nan 0.000 0.429 417 P HA 0.147 nan 4.420 nan 0.000 0.276 417 P C -0.873 176.533 177.300 0.178 0.000 1.235 417 P CA -0.304 62.887 63.100 0.151 0.000 0.772 417 P CB 1.080 32.841 31.700 0.102 0.000 0.871 418 c N 3.306 122.023 118.600 0.196 0.000 2.973 418 c HA 0.739 5.309 4.570 0.000 0.000 0.329 418 c C 0.236 174.389 174.090 0.105 0.000 1.327 418 c CA -0.523 55.924 56.329 0.198 0.000 1.632 418 c CB 1.947 44.642 42.510 0.308 0.000 2.098 418 c HN 0.621 nan 8.230 nan 0.000 0.469 419 R N 0.632 121.171 120.500 0.064 0.000 2.533 419 R HA 0.654 4.994 4.340 0.000 0.000 0.288 419 R C -1.715 174.508 176.300 -0.128 0.000 1.039 419 R CA -0.342 55.739 56.100 -0.032 0.000 0.909 419 R CB 0.863 31.155 30.300 -0.013 0.000 1.195 419 R HN 0.774 nan 8.270 nan 0.000 0.438 420 I N 4.487 124.897 120.570 -0.266 0.000 2.342 420 I HA 0.265 4.435 4.170 0.000 0.000 0.291 420 I C -0.012 176.020 176.117 -0.142 0.000 1.010 420 I CA -0.302 60.805 61.300 -0.322 0.000 1.308 420 I CB 1.372 39.094 38.000 -0.463 0.000 1.400 420 I HN 0.435 nan 8.210 nan 0.000 0.488 421 K N 5.107 125.481 120.400 -0.042 0.000 2.208 421 K HA 0.399 4.719 4.320 0.000 0.000 0.247 421 K C -0.210 176.418 176.600 0.046 0.000 0.953 421 K CA -0.716 55.525 56.287 -0.077 0.000 0.837 421 K CB 2.073 34.388 32.500 -0.309 0.000 1.131 421 K HN 0.376 nan 8.250 nan 0.000 0.431 422 Q N 0.437 120.251 119.800 0.024 0.000 2.396 422 Q HA 0.256 4.596 4.340 0.000 0.000 0.220 422 Q C -0.037 176.019 176.000 0.093 0.000 0.900 422 Q CA 0.621 56.484 55.803 0.100 0.000 0.925 422 Q CB 0.563 29.339 28.738 0.064 0.000 1.065 422 Q HN 0.468 nan 8.270 nan 0.000 0.535 423 I N 2.463 123.037 120.570 0.007 0.000 2.330 423 I HA 0.360 4.530 4.170 0.000 0.000 0.289 423 I C -0.477 175.617 176.117 -0.037 0.000 1.001 423 I CA -0.856 60.437 61.300 -0.012 0.000 1.193 423 I CB 0.956 38.935 38.000 -0.035 0.000 1.345 423 I HN 0.090 nan 8.210 nan 0.000 0.461 424 I N 3.230 123.792 120.570 -0.013 0.000 2.785 424 I HA 0.567 4.737 4.170 0.000 0.000 0.302 424 I C -0.792 175.339 176.117 0.023 0.000 1.069 424 I CA -0.893 60.413 61.300 0.011 0.000 1.045 424 I CB 2.078 40.032 38.000 -0.075 0.000 1.236 424 I HN 0.327 nan 8.210 nan 0.000 0.429 425 N N 5.386 124.128 118.700 0.069 0.000 2.488 425 N HA 0.369 5.109 4.740 0.000 0.000 0.274 425 N C -0.687 174.863 175.510 0.067 0.000 1.111 425 N CA -0.169 52.916 53.050 0.058 0.000 0.974 425 N CB 1.503 40.036 38.487 0.077 0.000 1.089 425 N HN 0.613 nan 8.380 nan 0.000 0.465 426 M N 1.941 121.554 119.600 0.022 0.000 2.217 426 M HA 0.106 4.586 4.480 0.000 0.000 0.354 426 M C 1.508 177.809 176.300 0.003 0.000 1.225 426 M CA -0.384 54.900 55.300 -0.027 0.000 1.137 426 M CB 1.047 33.578 32.600 -0.116 0.000 1.576 426 M HN 0.691 nan 8.290 nan 0.000 0.461 427 W N 1.742 123.023 121.300 -0.031 0.000 2.576 427 W HA -0.019 4.641 4.660 0.000 0.000 0.270 427 W C 0.739 177.247 176.519 -0.019 0.000 1.255 427 W CA 0.391 57.712 57.345 -0.040 0.000 1.314 427 W CB -0.620 28.783 29.460 -0.095 0.000 1.101 427 W HN 0.632 nan 8.180 nan 0.000 0.595 428 Q N 1.906 121.161 119.800 -0.908 0.000 2.119 428 Q HA -0.083 4.257 4.340 0.000 0.000 0.201 428 Q C 0.977 176.805 176.000 -0.286 0.000 0.972 428 Q CA 1.853 57.126 55.803 -0.884 0.000 0.847 428 Q CB -0.183 27.935 28.738 -1.033 0.000 0.903 428 Q HN 0.235 nan 8.270 nan 0.000 0.433 429 K N -1.812 118.469 120.400 -0.198 0.000 2.672 429 K HA 0.232 4.552 4.320 0.000 0.000 0.295 429 K C -1.175 175.393 176.600 -0.053 0.000 1.042 429 K CA -0.693 55.548 56.287 -0.076 0.000 0.869 429 K CB 0.604 33.058 32.500 -0.077 0.000 1.541 429 K HN -0.171 nan 8.250 nan 0.000 0.396 430 V N 0.974 120.875 119.914 -0.022 0.000 2.450 430 V HA 0.490 4.610 4.120 0.000 0.000 0.281 430 V C 0.836 176.914 176.094 -0.026 0.000 1.019 430 V CA 1.471 63.763 62.300 -0.013 0.000 1.062 430 V CB -0.306 31.516 31.823 -0.002 0.000 0.979 430 V HN 0.978 nan 8.190 nan 0.000 0.477 431 G N 5.220 114.006 108.800 -0.024 0.000 2.315 431 G HA2 0.402 4.362 3.960 0.000 0.000 0.294 431 G HA3 0.402 4.362 3.960 0.000 0.000 0.294 431 G C -1.605 173.280 174.900 -0.025 0.000 1.300 431 G CA -0.911 44.172 45.100 -0.030 0.000 0.843 431 G HN 0.485 nan 8.290 nan 0.000 0.527 432 K N -0.698 119.684 120.400 -0.030 0.000 2.385 432 K HA 0.810 5.130 4.320 0.000 0.000 0.248 432 K C -0.599 175.974 176.600 -0.045 0.000 0.955 432 K CA -0.609 55.661 56.287 -0.027 0.000 0.816 432 K CB 2.557 35.042 32.500 -0.025 0.000 1.250 432 K HN 0.964 nan 8.250 nan 0.000 0.434 433 A N 2.154 124.949 122.820 -0.041 0.000 2.435 433 A HA 0.681 5.001 4.320 0.000 0.000 0.304 433 A C -1.386 176.143 177.584 -0.091 0.000 1.064 433 A CA -0.723 51.258 52.037 -0.092 0.000 0.727 433 A CB 1.524 20.483 19.000 -0.069 0.000 1.284 433 A HN 0.756 nan 8.150 nan 0.000 0.415 434 M N 1.961 121.447 119.600 -0.190 0.000 2.311 434 M HA 0.665 5.145 4.480 0.000 0.000 0.325 434 M C -1.992 174.155 176.300 -0.255 0.000 1.061 434 M CA -0.376 54.852 55.300 -0.120 0.000 0.957 434 M CB 1.150 33.701 32.600 -0.082 0.000 1.646 434 M HN 0.743 nan 8.290 nan 0.000 0.434 435 Y N 1.780 122.085 120.300 0.008 0.000 2.587 435 Y HA 0.743 5.293 4.550 0.000 0.000 0.337 435 Y C 0.383 176.303 175.900 0.033 0.000 1.065 435 Y CA -0.744 57.384 58.100 0.047 0.000 1.126 435 Y CB 1.704 40.246 38.460 0.136 0.000 1.279 435 Y HN 0.753 nan 8.280 nan 0.000 0.489 436 A N 2.361 125.296 122.820 0.192 0.000 2.366 436 A HA 0.510 4.830 4.320 0.000 0.000 0.249 436 A C -2.482 175.163 177.584 0.103 0.000 1.084 436 A CA -1.380 50.720 52.037 0.105 0.000 0.794 436 A CB -0.486 18.559 19.000 0.074 0.000 1.034 436 A HN 0.477 nan 8.150 nan 0.000 0.491 437 P HA 0.250 nan 4.420 nan 0.000 0.271 437 P C -2.478 174.838 177.300 0.027 0.000 1.233 437 P CA -0.799 62.321 63.100 0.033 0.000 0.789 437 P CB -0.419 31.291 31.700 0.015 0.000 0.951 438 P HA 0.117 nan 4.420 nan 0.000 0.272 438 P C 0.329 177.634 177.300 0.008 0.000 1.223 438 P CA 0.208 63.310 63.100 0.002 0.000 0.784 438 P CB 0.144 31.834 31.700 -0.017 0.000 0.923 439 I N -2.219 118.357 120.570 0.011 0.000 4.154 439 I HA 0.290 4.460 4.170 0.000 0.000 0.334 439 I C 0.377 176.501 176.117 0.012 0.000 1.371 439 I CA 0.029 61.336 61.300 0.012 0.000 1.110 439 I CB 0.468 38.477 38.000 0.014 0.000 1.085 439 I HN 0.106 nan 8.210 nan 0.000 0.398 440 S N 1.113 116.821 115.700 0.013 0.000 2.451 440 S HA 0.640 5.110 4.470 0.000 0.000 0.301 440 S C 0.936 175.546 174.600 0.017 0.000 1.116 440 S CA -0.192 58.017 58.200 0.016 0.000 1.093 440 S CB 1.542 64.755 63.200 0.021 0.000 1.017 440 S HN 0.384 nan 8.310 nan 0.000 0.482 441 G N 2.383 111.193 108.800 0.017 0.000 3.141 441 G HA2 0.182 4.142 3.960 0.000 0.000 0.218 441 G HA3 0.182 4.142 3.960 0.000 0.000 0.218 441 G C 0.305 175.219 174.900 0.024 0.000 1.170 441 G CA -0.096 45.015 45.100 0.018 0.000 0.769 441 G HN 0.677 nan 8.290 nan 0.000 0.546 442 Q N 0.539 120.355 119.800 0.027 0.000 3.230 442 Q HA 0.322 4.662 4.340 0.000 0.000 0.303 442 Q C -0.858 175.165 176.000 0.038 0.000 0.884 442 Q CA -0.309 55.512 55.803 0.029 0.000 0.859 442 Q CB 0.967 29.718 28.738 0.021 0.000 1.432 442 Q HN 0.300 nan 8.270 nan 0.000 0.403 443 I N 2.229 122.836 120.570 0.061 0.000 2.337 443 I HA 0.292 4.462 4.170 0.000 0.000 0.291 443 I C -0.038 176.128 176.117 0.081 0.000 1.046 443 I CA -0.034 61.322 61.300 0.092 0.000 1.324 443 I CB 0.266 38.370 38.000 0.173 0.000 1.409 443 I HN 0.051 nan 8.210 nan 0.000 0.494 444 R N 5.964 126.484 120.500 0.033 0.000 2.621 444 R HA 0.717 5.058 4.340 0.000 0.000 0.284 444 R C -1.345 174.934 176.300 -0.036 0.000 0.998 444 R CA -0.625 55.472 56.100 -0.005 0.000 0.895 444 R CB 2.164 32.461 30.300 -0.006 0.000 1.195 444 R HN 0.819 nan 8.270 nan 0.000 0.450 445 c N -0.822 117.733 118.600 -0.076 0.000 3.082 445 c HA 0.753 5.323 4.570 0.000 0.000 0.324 445 c C -0.139 173.889 174.090 -0.103 0.000 1.210 445 c CA -1.155 55.122 56.329 -0.086 0.000 1.366 445 c CB 1.648 44.097 42.510 -0.102 0.000 1.756 445 c HN 0.866 nan 8.230 nan 0.000 0.485 446 S N 1.752 117.400 115.700 -0.086 0.000 2.502 446 S HA 0.883 5.353 4.470 0.000 0.000 0.304 446 S C -0.575 173.969 174.600 -0.094 0.000 1.097 446 S CA -0.209 57.938 58.200 -0.089 0.000 1.045 446 S CB 1.342 64.507 63.200 -0.058 0.000 1.019 446 S HN 1.041 nan 8.310 nan 0.000 0.481 447 S N 2.311 117.940 115.700 -0.118 0.000 2.638 447 S HA 0.565 5.035 4.470 0.000 0.000 0.302 447 S C -0.867 173.683 174.600 -0.083 0.000 1.096 447 S CA -1.047 57.090 58.200 -0.105 0.000 0.953 447 S CB 0.998 64.109 63.200 -0.150 0.000 1.107 447 S HN 0.771 nan 8.310 nan 0.000 0.503 448 N N 1.596 120.263 118.700 -0.056 0.000 2.425 448 N HA 0.405 5.145 4.740 0.000 0.000 0.268 448 N C -0.764 174.727 175.510 -0.032 0.000 0.991 448 N CA -0.289 52.739 53.050 -0.036 0.000 0.931 448 N CB 0.786 39.264 38.487 -0.016 0.000 1.130 448 N HN 0.511 nan 8.380 nan 0.000 0.493 449 I N 1.636 122.189 120.570 -0.029 0.000 2.517 449 I HA -0.025 4.145 4.170 0.000 0.000 0.285 449 I C 1.552 177.684 176.117 0.025 0.000 1.106 449 I CA 0.345 61.643 61.300 -0.004 0.000 1.402 449 I CB 0.355 38.376 38.000 0.034 0.000 1.399 449 I HN 0.570 nan 8.210 nan 0.000 0.535 450 T N 0.899 115.467 114.554 0.024 0.000 3.004 450 T HA 0.431 4.781 4.350 0.000 0.000 0.266 450 T C 0.463 175.177 174.700 0.024 0.000 0.986 450 T CA -0.003 62.111 62.100 0.024 0.000 0.902 450 T CB 0.638 69.523 68.868 0.028 0.000 1.118 450 T HN 0.728 nan 8.240 nan 0.000 0.522 451 G N 0.570 109.390 108.800 0.035 0.000 2.608 451 G HA2 0.609 4.570 3.960 0.000 0.000 0.291 451 G HA3 0.609 4.570 3.960 0.000 0.000 0.291 451 G C -2.429 172.508 174.900 0.061 0.000 1.425 451 G CA -0.872 44.248 45.100 0.034 0.000 0.787 451 G HN 0.236 nan 8.290 nan 0.000 0.484 452 L N -0.975 120.288 121.223 0.068 0.000 2.376 452 L HA 0.703 5.043 4.340 0.000 0.000 0.258 452 L C -0.555 176.361 176.870 0.077 0.000 1.013 452 L CA -0.594 54.309 54.840 0.104 0.000 0.822 452 L CB 2.255 44.416 42.059 0.169 0.000 1.388 452 L HN 0.451 nan 8.230 nan 0.000 0.413 453 L N 2.750 124.014 121.223 0.069 0.000 2.325 453 L HA 0.662 5.002 4.340 0.000 0.000 0.281 453 L C -1.027 175.872 176.870 0.048 0.000 1.004 453 L CA -0.278 54.594 54.840 0.053 0.000 0.823 453 L CB 1.355 43.429 42.059 0.025 0.000 1.236 453 L HN 0.359 nan 8.230 nan 0.000 0.415 454 L N 2.281 123.556 121.223 0.086 0.000 2.333 454 L HA 0.764 5.104 4.340 0.000 0.000 0.263 454 L C -0.093 176.854 176.870 0.128 0.000 1.014 454 L CA -0.614 54.294 54.840 0.115 0.000 0.820 454 L CB 2.658 44.847 42.059 0.216 0.000 1.352 454 L HN 0.576 nan 8.230 nan 0.000 0.421 455 T N -1.568 113.056 114.554 0.116 0.000 2.893 455 T HA 0.527 4.877 4.350 0.000 0.000 0.291 455 T C -0.691 174.037 174.700 0.046 0.000 1.028 455 T CA -0.902 61.248 62.100 0.082 0.000 0.995 455 T CB 2.297 71.171 68.868 0.009 0.000 1.051 455 T HN 0.610 nan 8.240 nan 0.000 0.470 456 R N 1.215 121.679 120.500 -0.061 0.000 2.368 456 R HA 0.319 4.659 4.340 0.000 0.000 0.302 456 R C 0.033 176.137 176.300 -0.327 0.000 1.002 456 R CA -0.454 55.392 56.100 -0.425 0.000 0.929 456 R CB 0.772 30.741 30.300 -0.553 0.000 1.073 456 R HN 0.725 nan 8.270 nan 0.000 0.464 457 D N 2.500 122.674 120.400 -0.378 0.000 2.087 457 D HA -0.019 4.621 4.640 0.000 0.000 0.192 457 D C 1.104 177.281 176.300 -0.204 0.000 0.993 457 D CA 2.007 55.867 54.000 -0.234 0.000 0.828 457 D CB -0.278 40.396 40.800 -0.209 0.000 0.968 457 D HN 0.831 nan 8.370 nan 0.000 0.448 458 G N -0.411 108.234 108.800 -0.258 0.000 2.564 458 G HA2 0.189 4.149 3.960 0.000 0.000 0.273 458 G HA3 0.189 4.149 3.960 0.000 0.000 0.273 458 G C 0.552 175.379 174.900 -0.122 0.000 1.242 458 G CA 0.065 45.055 45.100 -0.183 0.000 0.951 458 G HN 1.279 nan 8.290 nan 0.000 0.564 459 G N -1.887 106.863 108.800 -0.082 0.000 2.699 459 G HA2 0.233 4.193 3.960 0.000 0.000 0.686 459 G HA3 0.233 4.193 3.960 0.000 0.000 0.686 459 G C -0.443 174.428 174.900 -0.049 0.000 1.301 459 G CA 0.450 45.515 45.100 -0.059 0.000 0.816 459 G HN 1.740 nan 8.290 nan 0.000 0.595 460 N N 0.640 119.319 118.700 -0.035 0.000 2.434 460 N HA 0.441 5.181 4.740 0.000 0.000 0.273 460 N C -0.213 175.280 175.510 -0.029 0.000 1.210 460 N CA 0.796 53.829 53.050 -0.027 0.000 0.992 460 N CB 1.205 39.681 38.487 -0.019 0.000 1.355 460 N HN 0.729 nan 8.380 nan 0.000 0.495 461 S N 1.337 117.017 115.700 -0.032 0.000 2.647 461 S HA 0.209 4.679 4.470 0.000 0.000 0.300 461 S C 0.624 175.210 174.600 -0.024 0.000 1.129 461 S CA -0.924 57.257 58.200 -0.032 0.000 1.029 461 S CB 0.271 63.443 63.200 -0.047 0.000 1.007 461 S HN 0.576 nan 8.310 nan 0.000 0.484 462 N N 4.047 122.737 118.700 -0.017 0.000 2.449 462 N HA -0.039 4.701 4.740 0.000 0.000 0.191 462 N C 0.130 175.634 175.510 -0.010 0.000 1.161 462 N CA -0.001 53.043 53.050 -0.010 0.000 0.863 462 N CB -0.281 38.202 38.487 -0.007 0.000 0.980 462 N HN 0.526 nan 8.380 nan 0.000 0.458 463 N N 1.231 119.922 118.700 -0.016 0.000 2.513 463 N HA -0.061 4.679 4.740 0.000 0.000 0.268 463 N C -0.677 174.826 175.510 -0.012 0.000 1.180 463 N CA -0.004 53.037 53.050 -0.015 0.000 0.948 463 N CB 0.750 39.224 38.487 -0.023 0.000 1.083 463 N HN 0.049 nan 8.380 nan 0.000 0.455 464 E N 1.446 121.646 120.200 -0.001 0.000 2.452 464 E HA 0.102 4.452 4.350 0.000 0.000 0.293 464 E C -0.881 175.728 176.600 0.016 0.000 1.535 464 E CA -0.201 56.206 56.400 0.010 0.000 1.816 464 E CB -0.442 29.269 29.700 0.018 0.000 1.494 464 E HN 0.531 nan 8.360 nan 0.000 0.464 465 S N -0.610 115.087 115.700 -0.005 0.000 2.556 465 S HA 0.606 5.076 4.470 0.000 0.000 0.271 465 S C -0.755 173.804 174.600 -0.068 0.000 1.135 465 S CA -1.128 57.068 58.200 -0.006 0.000 0.858 465 S CB 1.901 65.099 63.200 -0.003 0.000 1.114 465 S HN -0.047 nan 8.310 nan 0.000 0.468 466 E N 1.176 121.326 120.200 -0.084 0.000 2.222 466 E HA 0.538 4.888 4.350 0.000 0.000 0.267 466 E C -0.955 175.436 176.600 -0.347 0.000 0.884 466 E CA -0.522 55.706 56.400 -0.287 0.000 0.764 466 E CB 2.155 31.642 29.700 -0.354 0.000 1.169 466 E HN 0.703 nan 8.360 nan 0.000 0.413 467 I N 2.643 122.888 120.570 -0.541 0.000 2.404 467 I HA 0.370 4.540 4.170 0.000 0.000 0.293 467 I C -0.660 175.058 176.117 -0.664 0.000 0.992 467 I CA -0.672 60.393 61.300 -0.393 0.000 1.149 467 I CB 0.691 38.566 38.000 -0.209 0.000 1.315 467 I HN 0.266 nan 8.210 nan 0.000 0.446 468 F N 4.918 124.793 119.950 -0.125 0.000 2.507 468 F HA 0.625 5.152 4.527 0.000 0.000 0.325 468 F C 0.154 175.997 175.800 0.070 0.000 1.116 468 F CA -0.669 57.306 58.000 -0.042 0.000 0.930 468 F CB 1.592 40.569 39.000 -0.037 0.000 1.146 468 F HN 0.259 nan 8.300 nan 0.000 0.447 469 R N 2.599 123.188 120.500 0.148 0.000 2.807 469 R HA 0.511 4.851 4.340 0.000 0.000 0.276 469 R C -2.824 173.395 176.300 -0.134 0.000 0.979 469 R CA -2.173 53.932 56.100 0.008 0.000 0.928 469 R CB 1.924 32.218 30.300 -0.010 0.000 1.191 469 R HN 0.275 nan 8.270 nan 0.000 0.471 470 P HA 0.089 nan 4.420 nan 0.000 0.269 470 P C -0.536 176.670 177.300 -0.156 0.000 1.209 470 P CA 0.105 62.933 63.100 -0.453 0.000 0.776 470 P CB 1.246 32.502 31.700 -0.740 0.000 0.876 471 G N -0.172 108.583 108.800 -0.075 0.000 3.107 471 G HA2 0.722 4.682 3.960 0.000 0.000 0.233 471 G HA3 0.722 4.682 3.960 0.000 0.000 0.233 471 G C -0.248 174.651 174.900 -0.001 0.000 1.168 471 G CA -0.283 44.804 45.100 -0.021 0.000 0.801 471 G HN 0.806 nan 8.290 nan 0.000 0.605 472 G N -2.814 105.986 108.800 -0.001 0.000 2.549 472 G HA2 0.489 4.449 3.960 0.000 0.000 0.404 472 G HA3 0.489 4.449 3.960 0.000 0.000 0.404 472 G C 0.837 175.733 174.900 -0.007 0.000 1.292 472 G CA 0.960 46.053 45.100 -0.011 0.000 0.935 472 G HN 2.595 nan 8.290 nan 0.000 0.512 473 G N -1.129 107.657 108.800 -0.024 0.000 2.796 473 G HA2 0.020 3.980 3.960 0.000 0.000 0.198 473 G HA3 0.020 3.980 3.960 0.000 0.000 0.198 473 G C 0.150 175.050 174.900 0.001 0.000 1.062 473 G CA 1.034 46.138 45.100 0.005 0.000 0.752 473 G HN 1.674 nan 8.290 nan 0.000 0.487 474 D N 2.045 122.425 120.400 -0.033 0.000 2.352 474 D HA 0.440 5.080 4.640 0.000 0.000 0.245 474 D C 1.916 178.102 176.300 -0.191 0.000 1.224 474 D CA -0.495 53.470 54.000 -0.058 0.000 0.879 474 D CB 0.488 41.255 40.800 -0.055 0.000 1.057 474 D HN 0.081 nan 8.370 nan 0.000 0.491 475 M N 3.115 122.581 119.600 -0.223 0.000 2.549 475 M HA -0.045 4.435 4.480 0.000 0.000 0.260 475 M C 1.629 177.288 176.300 -1.069 0.000 1.076 475 M CA 0.713 55.626 55.300 -0.645 0.000 1.090 475 M CB -0.551 31.691 32.600 -0.598 0.000 1.418 475 M HN 0.363 nan 8.290 nan 0.000 0.486 476 R N 0.351 120.492 120.500 -0.598 0.000 2.120 476 R HA -0.132 4.208 4.340 0.000 0.000 0.234 476 R C 1.619 177.736 176.300 -0.305 0.000 1.123 476 R CA 1.094 56.943 56.100 -0.419 0.000 0.975 476 R CB -0.221 29.939 30.300 -0.232 0.000 0.866 476 R HN 0.355 nan 8.270 nan 0.000 0.446 477 D N 0.398 120.641 120.400 -0.261 0.000 2.144 477 D HA -0.111 4.529 4.640 0.000 0.000 0.199 477 D C 1.361 177.542 176.300 -0.199 0.000 0.984 477 D CA 1.146 55.067 54.000 -0.132 0.000 0.834 477 D CB -0.302 40.471 40.800 -0.045 0.000 0.955 477 D HN 0.175 nan 8.370 nan 0.000 0.465 478 N N 0.355 118.804 118.700 -0.418 0.000 2.069 478 N HA -0.164 4.576 4.740 0.000 0.000 0.191 478 N C 1.788 177.239 175.510 -0.097 0.000 1.031 478 N CA 1.081 53.895 53.050 -0.393 0.000 0.852 478 N CB -0.651 37.374 38.487 -0.771 0.000 1.018 478 N HN 0.481 nan 8.380 nan 0.000 0.423 479 W N 1.005 122.321 121.300 0.025 0.000 2.418 479 W HA 0.060 4.720 4.660 0.000 0.000 0.292 479 W C 2.213 178.751 176.519 0.033 0.000 1.213 479 W CA -0.354 57.013 57.345 0.037 0.000 1.283 479 W CB -0.196 29.290 29.460 0.043 0.000 1.119 479 W HN -0.043 nan 8.180 nan 0.000 0.542 480 R N 1.052 121.636 120.500 0.140 0.000 2.105 480 R HA -0.175 4.166 4.340 0.000 0.000 0.239 480 R C 2.419 178.766 176.300 0.078 0.000 1.135 480 R CA 1.948 58.063 56.100 0.025 0.000 0.967 480 R CB -0.878 29.316 30.300 -0.177 0.000 0.861 480 R HN 0.202 nan 8.270 nan 0.000 0.442 481 S N 0.465 116.213 115.700 0.080 0.000 2.442 481 S HA -0.113 4.357 4.470 0.000 0.000 0.236 481 S C 1.523 176.300 174.600 0.296 0.000 1.007 481 S CA 1.008 59.276 58.200 0.114 0.000 0.965 481 S CB 0.047 63.285 63.200 0.062 0.000 0.773 481 S HN 0.244 nan 8.310 nan 0.000 0.504 482 E N 0.732 121.121 120.200 0.316 0.000 2.290 482 E HA 0.306 4.656 4.350 0.000 0.000 0.197 482 E C 1.674 178.482 176.600 0.347 0.000 0.948 482 E CA 0.305 56.927 56.400 0.370 0.000 0.895 482 E CB -0.086 29.815 29.700 0.335 0.000 0.865 482 E HN 0.515 nan 8.360 nan 0.000 0.486 483 L N 1.386 122.778 121.223 0.282 0.000 2.607 483 L HA 0.047 4.387 4.340 0.000 0.000 0.228 483 L C 1.992 178.938 176.870 0.126 0.000 1.123 483 L CA -0.052 54.951 54.840 0.272 0.000 0.890 483 L CB -0.307 41.867 42.059 0.191 0.000 1.103 483 L HN 0.159 nan 8.230 nan 0.000 0.468 484 Y N 0.919 121.248 120.300 0.049 0.000 2.384 484 Y HA -0.231 4.319 4.550 0.000 0.000 0.289 484 Y C 2.098 178.003 175.900 0.008 0.000 1.152 484 Y CA 1.192 59.257 58.100 -0.057 0.000 1.258 484 Y CB -0.728 37.626 38.460 -0.178 0.000 0.979 484 Y HN 0.207 nan 8.280 nan 0.000 0.549 485 K N -1.007 118.872 120.400 -0.869 0.000 2.374 485 K HA 0.156 4.476 4.320 0.000 0.000 0.196 485 K C -1.035 175.251 176.600 -0.524 0.000 1.023 485 K CA -0.217 55.599 56.287 -0.786 0.000 1.103 485 K CB -0.199 31.631 32.500 -1.117 0.000 0.848 485 K HN 0.340 nan 8.250 nan 0.000 0.528 486 Y N 2.098 122.419 120.300 0.034 0.000 2.509 486 Y HA 0.360 4.910 4.550 0.000 0.000 0.341 486 Y C -0.279 175.798 175.900 0.294 0.000 1.038 486 Y CA -1.051 57.166 58.100 0.194 0.000 1.089 486 Y CB 1.943 40.451 38.460 0.081 0.000 1.241 486 Y HN -0.049 nan 8.280 nan 0.000 0.468 487 K N -0.502 120.139 120.400 0.401 0.000 2.532 487 K HA 0.795 5.115 4.320 0.000 0.000 0.265 487 K C -2.246 174.406 176.600 0.087 0.000 0.948 487 K CA -0.972 55.398 56.287 0.138 0.000 0.842 487 K CB 2.060 34.478 32.500 -0.136 0.000 1.392 487 K HN 0.395 nan 8.250 nan 0.000 0.436 488 V N 2.257 122.197 119.914 0.044 0.000 2.398 488 V HA 0.419 4.539 4.120 0.000 0.000 0.286 488 V C -0.447 175.731 176.094 0.140 0.000 1.026 488 V CA -0.590 61.755 62.300 0.074 0.000 0.868 488 V CB 1.386 33.194 31.823 -0.026 0.000 0.982 488 V HN 0.631 nan 8.190 nan 0.000 0.443 489 V N 2.851 122.877 119.914 0.187 0.000 2.680 489 V HA 0.687 4.807 4.120 0.000 0.000 0.309 489 V C -0.345 175.844 176.094 0.158 0.000 1.052 489 V CA -1.198 61.195 62.300 0.155 0.000 0.908 489 V CB 1.720 33.562 31.823 0.031 0.000 1.001 489 V HN 0.911 nan 8.190 nan 0.000 0.431 490 K N 4.465 124.849 120.400 -0.025 0.000 2.276 490 K HA 0.571 4.891 4.320 0.000 0.000 0.283 490 K C -0.406 176.048 176.600 -0.243 0.000 1.044 490 K CA -0.543 55.477 56.287 -0.446 0.000 0.944 490 K CB 1.141 33.253 32.500 -0.646 0.000 1.012 490 K HN 0.748 nan 8.250 nan 0.000 0.472 491 I N 0.000 120.424 120.570 -0.244 0.000 2.984 491 I HA 0.000 4.170 4.170 0.000 0.000 0.288 491 I CA 0.000 61.223 61.300 -0.128 0.000 1.566 491 I CB 0.000 37.946 38.000 -0.089 0.000 1.214 491 I HN 0.000 nan 8.210 nan 0.000 0.494