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 1g9m_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 0.000 176.630 176.600 0.050 0.000 1.382 83 E CA 0.000 56.424 56.400 0.039 0.000 0.976 83 E CB 0.000 29.720 29.700 0.034 0.000 0.812 84 V N 1.038 120.975 119.914 0.039 0.000 2.888 84 V HA 0.625 4.745 4.120 0.000 0.000 0.309 84 V C -0.987 175.123 176.094 0.027 0.000 1.114 84 V CA -0.902 61.420 62.300 0.038 0.000 0.940 84 V CB 2.088 33.931 31.823 0.033 0.000 1.021 84 V HN 0.546 nan 8.190 nan 0.000 0.426 85 V N 2.003 121.933 119.914 0.026 0.000 2.559 85 V HA 0.589 4.709 4.120 0.000 0.000 0.289 85 V C -0.793 175.309 176.094 0.014 0.000 1.036 85 V CA -0.707 61.605 62.300 0.018 0.000 0.887 85 V CB 1.293 33.127 31.823 0.020 0.000 1.022 85 V HN 0.728 nan 8.190 nan 0.000 0.442 86 L N 5.255 126.483 121.223 0.007 0.000 2.490 86 L HA 0.539 4.879 4.340 0.000 0.000 0.274 86 L C -0.060 176.812 176.870 0.003 0.000 1.201 86 L CA 0.855 55.696 54.840 0.001 0.000 0.869 86 L CB 1.074 43.130 42.059 -0.004 0.000 1.123 86 L HN 0.646 nan 8.230 nan 0.000 0.484 87 V N 4.636 124.552 119.914 0.002 0.000 2.531 87 V HA 0.294 4.414 4.120 0.000 0.000 0.301 87 V C -0.191 175.902 176.094 -0.001 0.000 1.034 87 V CA -0.847 61.455 62.300 0.004 0.000 0.865 87 V CB 1.627 33.456 31.823 0.010 0.000 0.995 87 V HN 0.777 nan 8.190 nan 0.000 0.424 88 N N 3.769 122.467 118.700 -0.002 0.000 2.739 88 N HA 0.450 5.190 4.740 0.000 0.000 0.266 88 N C -0.909 174.600 175.510 -0.002 0.000 1.168 88 N CA 0.290 53.337 53.050 -0.004 0.000 1.055 88 N CB 0.566 39.050 38.487 -0.004 0.000 1.393 88 N HN 0.581 nan 8.380 nan 0.000 0.514 89 V N 1.105 121.019 119.914 -0.001 0.000 3.234 89 V HA 0.360 4.480 4.120 0.000 0.000 0.280 89 V C -1.088 175.010 176.094 0.006 0.000 1.580 89 V CA -0.829 61.472 62.300 0.002 0.000 1.032 89 V CB 1.903 33.728 31.823 0.003 0.000 1.203 89 V HN 0.381 nan 8.190 nan 0.000 0.459 90 T N 3.847 118.407 114.554 0.011 0.000 2.733 90 T HA 0.525 4.875 4.350 0.000 0.000 0.294 90 T C -0.512 174.209 174.700 0.036 0.000 0.956 90 T CA -0.188 61.924 62.100 0.021 0.000 0.987 90 T CB 0.554 69.435 68.868 0.021 0.000 0.920 90 T HN 0.716 nan 8.240 nan 0.000 0.470 91 E N 3.314 123.554 120.200 0.067 0.000 2.243 91 E HA 0.386 4.736 4.350 0.000 0.000 0.260 91 E C -0.518 176.161 176.600 0.133 0.000 0.985 91 E CA -0.754 55.683 56.400 0.062 0.000 0.858 91 E CB 1.398 31.122 29.700 0.039 0.000 1.210 91 E HN 0.601 nan 8.360 nan 0.000 0.411 92 N N 1.173 119.905 118.700 0.054 0.000 2.354 92 N HA 0.289 5.029 4.740 0.000 0.000 0.287 92 N C -1.398 174.175 175.510 0.106 0.000 1.016 92 N CA -0.221 52.926 53.050 0.161 0.000 0.871 92 N CB 0.544 39.090 38.487 0.099 0.000 1.299 92 N HN 0.156 nan 8.380 nan 0.000 0.482 93 F N 1.236 121.324 119.950 0.229 0.000 2.572 93 F HA 0.503 5.031 4.527 0.000 0.000 0.342 93 F C 0.700 176.624 175.800 0.207 0.000 1.064 93 F CA -0.827 57.324 58.000 0.251 0.000 1.008 93 F CB 1.147 40.413 39.000 0.444 0.000 1.303 93 F HN 0.372 nan 8.300 nan 0.000 0.492 94 N N 1.094 120.009 118.700 0.357 0.000 3.321 94 N HA 0.062 4.802 4.740 0.000 0.000 0.217 94 N C -0.078 175.510 175.510 0.129 0.000 1.405 94 N CA -0.193 52.999 53.050 0.237 0.000 0.799 94 N CB 0.467 39.078 38.487 0.207 0.000 1.619 94 N HN 0.677 nan 8.380 nan 0.000 0.648 95 M N -0.561 119.019 119.600 -0.034 0.000 2.632 95 M HA 0.206 4.686 4.480 0.000 0.000 0.256 95 M C -0.237 175.798 176.300 -0.442 0.000 1.080 95 M CA 0.878 56.019 55.300 -0.265 0.000 1.084 95 M CB -0.179 32.151 32.600 -0.450 0.000 1.439 95 M HN 0.367 nan 8.290 nan 0.000 0.509 96 W N 1.152 122.487 121.300 0.058 0.000 3.239 96 W HA 0.327 4.987 4.660 0.000 0.000 0.368 96 W C 1.578 178.114 176.519 0.029 0.000 1.154 96 W CA -0.474 56.886 57.345 0.025 0.000 1.860 96 W CB 0.421 29.880 29.460 -0.001 0.000 1.094 96 W HN 0.184 nan 8.180 nan 0.000 0.643 97 K N 0.651 121.149 120.400 0.162 0.000 2.603 97 K HA 0.019 4.339 4.320 0.000 0.000 0.202 97 K C 0.012 176.657 176.600 0.076 0.000 1.279 97 K CA -0.080 56.279 56.287 0.120 0.000 1.056 97 K CB -0.098 32.477 32.500 0.125 0.000 1.062 97 K HN -0.155 nan 8.250 nan 0.000 0.606 98 N N 2.613 121.346 118.700 0.054 0.000 2.434 98 N HA -0.098 4.642 4.740 0.000 0.000 0.268 98 N C 0.422 175.946 175.510 0.023 0.000 1.256 98 N CA 0.773 53.846 53.050 0.040 0.000 0.914 98 N CB 1.260 39.765 38.487 0.030 0.000 1.088 98 N HN 0.181 nan 8.380 nan 0.000 0.478 99 D N 3.768 124.177 120.400 0.015 0.000 2.218 99 D HA -0.096 4.544 4.640 0.000 0.000 0.204 99 D C 1.734 178.009 176.300 -0.041 0.000 0.976 99 D CA 1.387 55.383 54.000 -0.006 0.000 0.853 99 D CB 0.230 41.021 40.800 -0.016 0.000 0.939 99 D HN 0.628 nan 8.370 nan 0.000 0.481 100 M N -0.734 118.827 119.600 -0.065 0.000 2.296 100 M HA -0.093 4.387 4.480 0.000 0.000 0.265 100 M C 2.076 178.280 176.300 -0.159 0.000 1.064 100 M CA 0.491 55.702 55.300 -0.148 0.000 1.109 100 M CB 0.030 32.525 32.600 -0.174 0.000 1.396 100 M HN -0.040 nan 8.290 nan 0.000 0.430 101 V N 0.586 120.470 119.914 -0.050 0.000 2.287 101 V HA -0.244 3.876 4.120 0.000 0.000 0.248 101 V C 2.163 178.326 176.094 0.114 0.000 1.053 101 V CA 1.980 64.308 62.300 0.046 0.000 1.027 101 V CB -0.641 31.223 31.823 0.068 0.000 0.646 101 V HN 0.383 nan 8.190 nan 0.000 0.447 102 E N -0.472 119.777 120.200 0.081 0.000 2.153 102 E HA -0.187 4.163 4.350 0.000 0.000 0.194 102 E C 2.264 178.932 176.600 0.113 0.000 0.988 102 E CA 0.839 57.319 56.400 0.134 0.000 0.811 102 E CB -0.341 29.408 29.700 0.082 0.000 0.746 102 E HN 0.459 nan 8.360 nan 0.000 0.466 103 Q N -0.397 119.403 119.800 0.000 0.000 2.046 103 Q HA -0.097 4.243 4.340 0.000 0.000 0.200 103 Q C 2.208 178.191 176.000 -0.028 0.000 0.975 103 Q CA 1.274 57.064 55.803 -0.022 0.000 0.836 103 Q CB -0.260 28.426 28.738 -0.086 0.000 0.896 103 Q HN 0.392 nan 8.270 nan 0.000 0.428 104 M N -0.687 118.788 119.600 -0.208 0.000 2.067 104 M HA -0.242 4.238 4.480 0.000 0.000 0.260 104 M C 2.133 178.302 176.300 -0.219 0.000 1.069 104 M CA 2.050 57.153 55.300 -0.328 0.000 1.117 104 M CB -0.373 31.831 32.600 -0.660 0.000 1.334 104 M HN 0.239 nan 8.290 nan 0.000 0.407 105 H N 0.612 119.640 119.070 -0.071 0.000 2.292 105 H HA -0.214 4.342 4.556 0.000 0.000 0.292 105 H C 1.834 177.307 175.328 0.241 0.000 1.100 105 H CA 2.624 58.895 56.048 0.372 0.000 1.238 105 H CB -0.155 29.889 29.762 0.471 0.000 1.355 105 H HN 0.424 nan 8.280 nan 0.000 0.484 106 E N 0.104 120.369 120.200 0.107 0.000 2.150 106 E HA -0.121 4.229 4.350 0.000 0.000 0.193 106 E C 1.960 178.572 176.600 0.020 0.000 0.985 106 E CA 0.917 57.322 56.400 0.008 0.000 0.814 106 E CB -0.146 29.588 29.700 0.057 0.000 0.752 106 E HN 0.642 nan 8.360 nan 0.000 0.466 107 D N 0.620 121.046 120.400 0.044 0.000 2.084 107 D HA -0.127 4.514 4.640 0.000 0.000 0.196 107 D C 2.018 178.363 176.300 0.074 0.000 0.985 107 D CA 0.624 54.660 54.000 0.061 0.000 0.826 107 D CB -0.028 40.837 40.800 0.110 0.000 0.978 107 D HN 0.122 nan 8.370 nan 0.000 0.456 108 I N 1.511 122.102 120.570 0.034 0.000 2.163 108 I HA -0.223 3.947 4.170 0.000 0.000 0.243 108 I C 2.658 178.949 176.117 0.290 0.000 1.085 108 I CA 0.772 62.154 61.300 0.136 0.000 1.347 108 I CB -1.118 36.867 38.000 -0.026 0.000 1.044 108 I HN 0.048 nan 8.210 nan 0.000 0.408 109 I N 0.417 121.105 120.570 0.196 0.000 2.315 109 I HA -0.322 3.848 4.170 0.000 0.000 0.251 109 I C 2.526 178.721 176.117 0.131 0.000 1.125 109 I CA 1.235 62.567 61.300 0.054 0.000 1.392 109 I CB -0.265 37.594 38.000 -0.235 0.000 1.065 109 I HN 0.186 nan 8.210 nan 0.000 0.424 110 S N 0.525 116.302 115.700 0.129 0.000 2.362 110 S HA -0.041 4.429 4.470 0.000 0.000 0.221 110 S C 1.981 176.707 174.600 0.211 0.000 1.032 110 S CA 0.808 59.088 58.200 0.133 0.000 0.973 110 S CB -0.197 63.054 63.200 0.085 0.000 0.849 110 S HN 0.333 nan 8.310 nan 0.000 0.465 111 L N -0.396 120.989 121.223 0.269 0.000 2.079 111 L HA -0.166 4.174 4.340 0.000 0.000 0.210 111 L C 2.204 179.351 176.870 0.462 0.000 1.081 111 L CA 1.318 56.359 54.840 0.335 0.000 0.752 111 L CB -0.243 42.048 42.059 0.386 0.000 0.896 111 L HN 0.414 nan 8.230 nan 0.000 0.433 112 W N 0.723 122.173 121.300 0.249 0.000 2.353 112 W HA -0.210 4.450 4.660 0.000 0.000 0.319 112 W C 2.367 178.993 176.519 0.179 0.000 1.207 112 W CA 1.532 58.996 57.345 0.197 0.000 1.291 112 W CB -0.659 28.930 29.460 0.215 0.000 1.159 112 W HN 0.164 nan 8.180 nan 0.000 0.478 113 D N -0.620 120.003 120.400 0.372 0.000 2.220 113 D HA -0.257 4.383 4.640 0.000 0.000 0.198 113 D C 2.002 178.398 176.300 0.160 0.000 1.001 113 D CA 2.005 56.136 54.000 0.219 0.000 0.875 113 D CB -0.575 40.307 40.800 0.138 0.000 0.921 113 D HN 0.497 nan 8.370 nan 0.000 0.454 114 Q N -1.011 118.884 119.800 0.159 0.000 2.392 114 Q HA 0.157 4.497 4.340 0.000 0.000 0.203 114 Q C 1.665 177.730 176.000 0.108 0.000 0.917 114 Q CA 0.622 56.494 55.803 0.114 0.000 0.939 114 Q CB 0.569 29.366 28.738 0.097 0.000 1.063 114 Q HN 0.047 nan 8.270 nan 0.000 0.516 115 S N 0.339 116.119 115.700 0.133 0.000 2.738 115 S HA 0.250 4.720 4.470 0.000 0.000 0.216 115 S C 0.545 175.186 174.600 0.069 0.000 0.968 115 S CA -0.446 57.818 58.200 0.108 0.000 0.879 115 S CB 0.084 63.407 63.200 0.205 0.000 0.837 115 S HN 0.339 nan 8.310 nan 0.000 0.622 116 L N 3.152 124.376 121.223 0.001 0.000 2.356 116 L HA 0.365 4.705 4.340 0.000 0.000 0.282 116 L C -0.381 176.662 176.870 0.287 0.000 1.132 116 L CA -0.086 54.790 54.840 0.060 0.000 0.923 116 L CB 0.400 42.313 42.059 -0.243 0.000 1.278 116 L HN 0.163 nan 8.230 nan 0.000 0.436 117 K N 4.260 124.803 120.400 0.238 0.000 2.248 117 K HA 0.395 4.715 4.320 0.000 0.000 0.281 117 K C -2.337 174.275 176.600 0.020 0.000 1.054 117 K CA -1.754 54.618 56.287 0.142 0.000 0.903 117 K CB 1.246 33.791 32.500 0.074 0.000 1.077 117 K HN 0.124 nan 8.250 nan 0.000 0.474 118 P HA 0.094 nan 4.420 nan 0.000 0.274 118 P C 0.065 177.177 177.300 -0.313 0.000 1.246 118 P CA -0.494 62.186 63.100 -0.699 0.000 0.795 118 P CB 0.659 31.968 31.700 -0.650 0.000 1.006 119 c N -0.170 118.256 118.600 -0.289 0.000 2.594 119 c HA 0.331 4.901 4.570 0.000 0.000 0.265 119 c C 0.923 174.939 174.090 -0.122 0.000 1.351 119 c CA 0.058 56.305 56.329 -0.136 0.000 1.744 119 c CB -0.698 41.759 42.510 -0.087 0.000 1.890 119 c HN 0.446 nan 8.230 nan 0.000 0.551 120 V N 1.267 121.082 119.914 -0.165 0.000 3.036 120 V HA 0.447 4.567 4.120 0.000 0.000 0.280 120 V C -2.020 173.995 176.094 -0.132 0.000 1.497 120 V CA -0.598 61.633 62.300 -0.116 0.000 0.982 120 V CB 1.894 33.667 31.823 -0.083 0.000 1.171 120 V HN 0.488 nan 8.190 nan 0.000 0.444 121 K N 6.139 126.484 120.400 -0.093 0.000 2.422 121 K HA 0.823 5.143 4.320 0.000 0.000 0.251 121 K C -1.835 174.733 176.600 -0.054 0.000 0.933 121 K CA -0.960 55.281 56.287 -0.078 0.000 0.798 121 K CB 2.697 35.156 32.500 -0.068 0.000 1.238 121 K HN 0.617 nan 8.250 nan 0.000 0.428 122 L N 2.804 123.999 121.223 -0.046 0.000 2.372 122 L HA 0.379 4.719 4.340 0.000 0.000 0.273 122 L C -0.681 176.171 176.870 -0.031 0.000 0.989 122 L CA -0.670 54.149 54.840 -0.035 0.000 0.841 122 L CB 2.061 44.101 42.059 -0.032 0.000 1.225 122 L HN 0.919 nan 8.230 nan 0.000 0.414 123 T N 0.489 115.026 114.554 -0.029 0.000 2.829 123 T HA 0.618 4.968 4.350 0.000 0.000 0.280 123 T C -2.607 172.081 174.700 -0.020 0.000 0.999 123 T CA -2.309 59.775 62.100 -0.027 0.000 0.983 123 T CB 1.906 70.756 68.868 -0.030 0.000 0.968 123 T HN 0.109 nan 8.240 nan 0.000 0.446 124 P HA 0.320 nan 4.420 nan 0.000 0.270 124 P C -0.606 176.687 177.300 -0.012 0.000 1.227 124 P CA -0.538 62.554 63.100 -0.013 0.000 0.788 124 P CB 0.387 32.080 31.700 -0.011 0.000 0.926 125 L N 1.000 122.217 121.223 -0.010 0.000 2.346 125 L HA 0.158 4.498 4.340 0.000 0.000 0.260 125 L C -1.516 175.350 176.870 -0.006 0.000 1.382 125 L CA -0.316 54.520 54.840 -0.008 0.000 0.807 125 L CB 0.072 42.125 42.059 -0.009 0.000 0.957 125 L HN 0.398 nan 8.230 nan 0.000 0.524 126 c N 1.833 120.430 118.600 -0.005 0.000 2.125 126 c HA 0.198 4.768 4.570 0.000 0.000 0.355 126 c C 1.907 175.995 174.090 -0.003 0.000 1.047 126 c CA -0.658 55.668 56.329 -0.004 0.000 1.501 126 c CB -0.263 42.245 42.510 -0.004 0.000 1.783 126 c HN 0.560 nan 8.230 nan 0.000 0.455 127 V N 0.828 120.740 119.914 -0.003 0.000 3.546 127 V HA 0.234 4.354 4.120 0.000 0.000 0.272 127 V C 1.573 177.666 176.094 -0.002 0.000 1.228 127 V CA 1.269 63.568 62.300 -0.002 0.000 1.184 127 V CB -1.443 30.378 31.823 -0.002 0.000 0.886 127 V HN 1.210 nan 8.190 nan 0.000 0.508 128 G N -0.766 108.033 108.800 -0.002 0.000 2.168 128 G HA2 -0.177 3.783 3.960 0.000 0.000 0.263 128 G HA3 -0.177 3.783 3.960 0.000 0.000 0.263 128 G C 0.509 175.408 174.900 -0.002 0.000 0.977 128 G CA 0.440 45.539 45.100 -0.002 0.000 0.659 128 G HN 1.605 nan 8.290 nan 0.000 0.533 195 S N -1.096 114.602 115.700 -0.003 0.000 2.713 195 S HA 0.517 4.987 4.470 0.000 0.000 0.277 195 S C -0.271 174.326 174.600 -0.004 0.000 1.168 195 S CA -0.222 57.975 58.200 -0.004 0.000 0.994 195 S CB 0.915 64.113 63.200 -0.004 0.000 1.054 195 S HN 0.724 nan 8.310 nan 0.000 0.555 196 c N 3.482 122.079 118.600 -0.005 0.000 2.239 196 c HA 0.483 5.053 4.570 0.000 0.000 0.325 196 c C 0.381 174.467 174.090 -0.007 0.000 1.231 196 c CA -1.089 55.236 56.329 -0.006 0.000 1.652 196 c CB -0.916 41.590 42.510 -0.006 0.000 2.284 196 c HN 0.827 nan 8.230 nan 0.000 0.499 197 N N 1.971 120.667 118.700 -0.007 0.000 2.530 197 N HA 0.295 5.035 4.740 0.000 0.000 0.277 197 N C -0.484 175.020 175.510 -0.009 0.000 1.168 197 N CA 0.443 53.488 53.050 -0.008 0.000 0.979 197 N CB 1.103 39.586 38.487 -0.007 0.000 1.141 197 N HN 0.605 nan 8.380 nan 0.000 0.459 198 T N 1.190 115.737 114.554 -0.011 0.000 2.792 198 T HA 0.183 4.533 4.350 0.000 0.000 0.280 198 T C -0.177 174.514 174.700 -0.015 0.000 0.990 198 T CA -0.536 61.556 62.100 -0.013 0.000 0.960 198 T CB 0.969 69.829 68.868 -0.015 0.000 0.939 198 T HN 0.411 nan 8.240 nan 0.000 0.439 199 S N 2.504 118.195 115.700 -0.016 0.000 2.499 199 S HA 0.509 4.980 4.470 0.000 0.000 0.275 199 S C -0.203 174.384 174.600 -0.021 0.000 1.257 199 S CA -0.553 57.636 58.200 -0.017 0.000 1.050 199 S CB 0.380 63.569 63.200 -0.017 0.000 0.937 199 S HN 0.603 nan 8.310 nan 0.000 0.490 200 V N 7.118 127.019 119.914 -0.022 0.000 2.604 200 V HA 0.696 4.816 4.120 0.000 0.000 0.305 200 V C -1.096 174.982 176.094 -0.027 0.000 1.043 200 V CA -0.756 61.528 62.300 -0.026 0.000 0.888 200 V CB 1.558 33.366 31.823 -0.025 0.000 0.995 200 V HN 0.921 nan 8.190 nan 0.000 0.429 201 I N 5.051 125.600 120.570 -0.034 0.000 2.499 201 I HA 0.437 4.607 4.170 0.000 0.000 0.288 201 I C -0.444 175.648 176.117 -0.042 0.000 1.048 201 I CA -0.364 60.916 61.300 -0.033 0.000 1.062 201 I CB 2.538 40.519 38.000 -0.031 0.000 1.238 201 I HN 0.509 nan 8.210 nan 0.000 0.426 202 T N 6.112 120.645 114.554 -0.035 0.000 2.788 202 T HA 0.424 4.774 4.350 0.000 0.000 0.296 202 T C -0.507 174.174 174.700 -0.031 0.000 1.009 202 T CA -0.627 61.450 62.100 -0.037 0.000 0.949 202 T CB 0.823 69.673 68.868 -0.029 0.000 0.946 202 T HN 0.645 nan 8.240 nan 0.000 0.453 203 Q N 1.929 121.707 119.800 -0.038 0.000 2.587 203 Q HA 0.857 5.197 4.340 0.000 0.000 0.293 203 Q C -0.491 175.496 176.000 -0.023 0.000 1.083 203 Q CA -1.433 54.355 55.803 -0.026 0.000 0.792 203 Q CB 1.421 30.146 28.738 -0.022 0.000 1.484 203 Q HN 0.541 nan 8.270 nan 0.000 0.446 204 A N -0.105 122.709 122.820 -0.010 0.000 2.536 204 A HA 0.160 4.481 4.320 0.000 0.000 0.234 204 A C 0.066 177.650 177.584 -0.000 0.000 1.076 204 A CA 0.134 52.171 52.037 -0.001 0.000 0.769 204 A CB 0.036 19.040 19.000 0.007 0.000 1.020 204 A HN 0.782 nan 8.150 nan 0.000 0.508 205 c N 1.983 120.590 118.600 0.012 0.000 3.025 205 c HA 0.382 4.952 4.570 0.000 0.000 0.240 205 c C -2.387 171.737 174.090 0.057 0.000 2.061 205 c CA -1.195 55.151 56.329 0.028 0.000 1.571 205 c CB -1.373 41.146 42.510 0.014 0.000 3.075 205 c HN 0.773 nan 8.230 nan 0.000 0.479 206 P HA 0.004 nan 4.420 nan 0.000 0.260 206 P C -0.370 176.969 177.300 0.065 0.000 1.172 206 P CA 0.837 63.966 63.100 0.048 0.000 0.760 206 P CB 0.422 32.145 31.700 0.038 0.000 0.773 207 K N 3.076 123.511 120.400 0.057 0.000 2.363 207 K HA 0.297 4.617 4.320 0.000 0.000 0.289 207 K C -0.102 176.522 176.600 0.040 0.000 1.063 207 K CA -0.001 56.322 56.287 0.060 0.000 0.967 207 K CB 0.399 32.928 32.500 0.049 0.000 0.987 207 K HN 0.237 nan 8.250 nan 0.000 0.473 208 V N 1.328 121.265 119.914 0.037 0.000 3.147 208 V HA 0.456 4.576 4.120 0.000 0.000 0.306 208 V C -1.010 175.081 176.094 -0.005 0.000 1.209 208 V CA -0.688 61.620 62.300 0.015 0.000 1.023 208 V CB 2.518 34.351 31.823 0.016 0.000 1.059 208 V HN 0.850 nan 8.190 nan 0.000 0.435 209 S N 4.287 119.976 115.700 -0.018 0.000 2.525 209 S HA 0.629 5.099 4.470 0.000 0.000 0.290 209 S C -0.699 173.887 174.600 -0.023 0.000 1.152 209 S CA -0.432 57.751 58.200 -0.029 0.000 1.072 209 S CB 1.367 64.551 63.200 -0.026 0.000 1.027 209 S HN 0.932 nan 8.310 nan 0.000 0.500 210 F N 2.791 122.626 119.950 -0.191 0.000 2.462 210 F HA 0.307 4.834 4.527 0.000 0.000 0.360 210 F C 0.253 175.990 175.800 -0.105 0.000 1.134 210 F CA -0.539 57.343 58.000 -0.196 0.000 1.148 210 F CB 0.224 39.029 39.000 -0.325 0.000 1.147 210 F HN 0.578 nan 8.300 nan 0.000 0.550 211 E N 7.751 127.655 120.200 -0.492 0.000 1.963 211 E HA 0.204 4.555 4.350 0.000 0.000 0.274 211 E C -2.272 174.008 176.600 -0.534 0.000 1.061 211 E CA -2.065 54.112 56.400 -0.372 0.000 0.847 211 E CB 0.271 29.833 29.700 -0.230 0.000 1.083 211 E HN 0.439 nan 8.360 nan 0.000 0.402 212 P HA 0.045 nan 4.420 nan 0.000 0.260 212 P C -0.123 177.067 177.300 -0.184 0.000 1.207 212 P CA 0.251 63.181 63.100 -0.284 0.000 0.780 212 P CB 0.131 31.819 31.700 -0.019 0.000 0.789 213 I N 5.405 125.861 120.570 -0.190 0.000 2.339 213 I HA 0.393 4.563 4.170 0.000 0.000 0.290 213 I C -2.292 173.776 176.117 -0.082 0.000 0.994 213 I CA -3.107 58.122 61.300 -0.118 0.000 1.191 213 I CB 1.512 39.440 38.000 -0.120 0.000 1.343 213 I HN 0.188 nan 8.210 nan 0.000 0.458 214 P HA 0.018 nan 4.420 nan 0.000 0.263 214 P C -1.031 176.213 177.300 -0.093 0.000 1.168 214 P CA 0.429 63.480 63.100 -0.081 0.000 0.759 214 P CB 0.138 31.813 31.700 -0.043 0.000 0.782 215 I N -0.496 119.966 120.570 -0.180 0.000 2.498 215 I HA 0.474 4.644 4.170 0.000 0.000 0.290 215 I C -0.518 175.408 176.117 -0.317 0.000 1.032 215 I CA -0.746 60.434 61.300 -0.200 0.000 1.073 215 I CB 2.094 39.968 38.000 -0.209 0.000 1.251 215 I HN 0.270 nan 8.210 nan 0.000 0.426 216 H N 5.275 124.212 119.070 -0.221 0.000 2.481 216 H HA 0.358 4.914 4.556 0.000 0.000 0.333 216 H C -1.540 173.643 175.328 -0.243 0.000 1.066 216 H CA -0.404 55.545 56.048 -0.166 0.000 1.209 216 H CB 1.787 31.482 29.762 -0.112 0.000 1.445 216 H HN 0.576 nan 8.280 nan 0.000 0.488 217 Y N 1.919 122.160 120.300 -0.099 0.000 2.385 217 Y HA 0.155 4.705 4.550 0.000 0.000 0.341 217 Y C 0.460 176.312 175.900 -0.079 0.000 0.965 217 Y CA -0.241 57.794 58.100 -0.109 0.000 1.180 217 Y CB 0.774 39.127 38.460 -0.177 0.000 1.139 217 Y HN 0.548 nan 8.280 nan 0.000 0.502 218 c N 1.783 120.420 118.600 0.061 0.000 2.325 218 c HA 0.778 5.348 4.570 0.000 0.000 0.370 218 c C 0.675 174.801 174.090 0.060 0.000 1.217 218 c CA -1.255 55.106 56.329 0.053 0.000 2.254 218 c CB 0.686 43.211 42.510 0.024 0.000 2.282 218 c HN 0.914 nan 8.230 nan 0.000 0.564 219 A N 2.151 125.010 122.820 0.065 0.000 2.548 219 A HA 0.425 4.745 4.320 0.000 0.000 0.247 219 A C -2.155 175.468 177.584 0.065 0.000 1.067 219 A CA -0.209 51.875 52.037 0.079 0.000 0.757 219 A CB -0.830 18.234 19.000 0.107 0.000 0.996 219 A HN 0.749 nan 8.150 nan 0.000 0.504 220 P HA 0.378 nan 4.420 nan 0.000 0.274 220 P C -0.044 177.320 177.300 0.106 0.000 1.246 220 P CA -0.119 62.983 63.100 0.003 0.000 0.795 220 P CB 0.608 32.214 31.700 -0.157 0.000 1.006 221 A N 1.489 124.367 122.820 0.097 0.000 2.566 221 A HA 0.373 4.693 4.320 0.000 0.000 0.245 221 A C 1.451 179.197 177.584 0.270 0.000 1.056 221 A CA 0.858 52.977 52.037 0.137 0.000 0.757 221 A CB -1.629 17.426 19.000 0.091 0.000 0.979 221 A HN 0.903 nan 8.150 nan 0.000 0.508 222 G N 0.689 109.615 108.800 0.211 0.000 2.159 222 G HA2 -0.220 3.740 3.960 0.000 0.000 0.256 222 G HA3 -0.220 3.740 3.960 0.000 0.000 0.256 222 G C -0.081 174.869 174.900 0.083 0.000 0.977 222 G CA 0.625 45.816 45.100 0.152 0.000 0.652 222 G HN 0.787 nan 8.290 nan 0.000 0.531 223 F N 0.039 119.997 119.950 0.013 0.000 2.740 223 F HA 0.897 5.424 4.527 0.000 0.000 0.357 223 F C 0.434 176.244 175.800 0.017 0.000 1.141 223 F CA -0.471 57.536 58.000 0.013 0.000 1.044 223 F CB 1.747 40.756 39.000 0.015 0.000 1.430 223 F HN 0.482 nan 8.300 nan 0.000 0.518 224 A N 0.387 123.353 122.820 0.243 0.000 2.556 224 A HA 0.838 5.158 4.320 0.000 0.000 0.294 224 A C -1.628 176.044 177.584 0.148 0.000 1.091 224 A CA -0.586 51.537 52.037 0.145 0.000 0.704 224 A CB 1.303 20.352 19.000 0.080 0.000 1.300 224 A HN 0.577 nan 8.150 nan 0.000 0.406 225 I N 1.389 122.037 120.570 0.130 0.000 2.362 225 I HA 0.374 4.544 4.170 0.000 0.000 0.289 225 I C -1.188 175.027 176.117 0.163 0.000 0.994 225 I CA -0.622 60.770 61.300 0.154 0.000 1.158 225 I CB 1.452 39.553 38.000 0.168 0.000 1.315 225 I HN 0.369 nan 8.210 nan 0.000 0.451 226 L N 6.948 128.270 121.223 0.165 0.000 2.325 226 L HA 0.507 4.848 4.340 0.000 0.000 0.278 226 L C -0.109 176.918 176.870 0.260 0.000 1.023 226 L CA -0.350 54.588 54.840 0.163 0.000 0.811 226 L CB 1.416 43.521 42.059 0.076 0.000 1.249 226 L HN 0.490 nan 8.230 nan 0.000 0.431 227 K N 2.026 122.528 120.400 0.169 0.000 2.345 227 K HA 0.358 4.678 4.320 0.000 0.000 0.255 227 K C -1.158 175.390 176.600 -0.087 0.000 0.934 227 K CA -0.524 55.748 56.287 -0.025 0.000 0.801 227 K CB 1.675 34.062 32.500 -0.188 0.000 1.137 227 K HN 0.673 nan 8.250 nan 0.000 0.424 228 c N 6.090 124.485 118.600 -0.342 0.000 2.311 228 c HA 0.231 4.801 4.570 0.000 0.000 0.357 228 c C 1.043 174.916 174.090 -0.363 0.000 1.086 228 c CA -0.687 55.321 56.329 -0.535 0.000 1.486 228 c CB -1.819 39.994 42.510 -1.162 0.000 1.974 228 c HN 0.841 nan 8.230 nan 0.000 0.508 229 N N 3.061 121.620 118.700 -0.235 0.000 2.513 229 N HA -0.110 4.630 4.740 0.000 0.000 0.187 229 N C 0.647 176.072 175.510 -0.142 0.000 1.056 229 N CA 0.581 53.531 53.050 -0.166 0.000 0.907 229 N CB -0.321 38.101 38.487 -0.109 0.000 0.954 229 N HN 0.749 nan 8.380 nan 0.000 0.445 230 N N 2.427 121.018 118.700 -0.181 0.000 2.411 230 N HA -0.099 4.641 4.740 0.000 0.000 0.261 230 N C 1.147 176.635 175.510 -0.038 0.000 1.248 230 N CA 0.252 53.234 53.050 -0.113 0.000 0.885 230 N CB 0.743 39.138 38.487 -0.154 0.000 1.062 230 N HN 0.314 nan 8.380 nan 0.000 0.471 231 K N 1.044 121.434 120.400 -0.017 0.000 2.280 231 K HA -0.096 4.224 4.320 0.000 0.000 0.202 231 K C 0.543 177.168 176.600 0.042 0.000 1.047 231 K CA 0.947 57.238 56.287 0.006 0.000 0.942 231 K CB 0.062 32.560 32.500 -0.005 0.000 0.739 231 K HN 0.404 nan 8.250 nan 0.000 0.457 232 T N 0.094 114.686 114.554 0.063 0.000 3.135 232 T HA 0.349 4.699 4.350 0.000 0.000 0.357 232 T C -2.045 172.754 174.700 0.164 0.000 1.112 232 T CA -0.917 61.230 62.100 0.079 0.000 1.290 232 T CB -0.004 68.884 68.868 0.032 0.000 1.018 232 T HN 0.245 nan 8.240 nan 0.000 0.527 233 F N 5.049 124.999 119.950 0.002 0.000 2.540 233 F HA 0.567 5.094 4.527 0.000 0.000 0.317 233 F C -0.540 175.281 175.800 0.035 0.000 1.104 233 F CA -1.478 56.520 58.000 -0.003 0.000 0.913 233 F CB 1.772 40.729 39.000 -0.072 0.000 1.170 233 F HN 0.576 nan 8.300 nan 0.000 0.450 234 N N 4.779 123.097 118.700 -0.637 0.000 2.955 234 N HA 0.318 5.058 4.740 0.000 0.000 0.242 234 N C 0.832 175.930 175.510 -0.687 0.000 1.123 234 N CA 0.037 52.795 53.050 -0.488 0.000 0.949 234 N CB 1.094 39.483 38.487 -0.163 0.000 1.214 234 N HN 0.924 nan 8.380 nan 0.000 0.504 235 G N 2.999 111.410 108.800 -0.649 0.000 2.999 235 G HA2 -0.492 3.468 3.960 0.000 0.000 0.335 235 G HA3 -0.492 3.468 3.960 0.000 0.000 0.335 235 G C 0.502 175.261 174.900 -0.235 0.000 1.346 235 G CA 1.755 46.655 45.100 -0.334 0.000 1.351 235 G HN 0.780 nan 8.290 nan 0.000 0.902 236 T N 0.114 114.684 114.554 0.025 0.000 2.758 236 T HA 0.553 4.903 4.350 0.000 0.000 0.281 236 T C 0.630 175.384 174.700 0.090 0.000 0.963 236 T CA 0.788 62.978 62.100 0.150 0.000 1.201 236 T CB 0.486 69.486 68.868 0.220 0.000 0.906 236 T HN 2.407 nan 8.240 nan 0.000 0.528 237 G N 3.527 112.485 108.800 0.262 0.000 2.369 237 G HA2 0.363 4.323 3.960 0.000 0.000 0.307 237 G HA3 0.363 4.323 3.960 0.000 0.000 0.307 237 G C -3.465 171.757 174.900 0.538 0.000 1.327 237 G CA -0.959 44.349 45.100 0.347 0.000 0.963 237 G HN 0.661 nan 8.290 nan 0.000 0.590 238 P HA 0.520 nan 4.420 nan 0.000 0.284 238 P C -0.741 176.588 177.300 0.049 0.000 1.258 238 P CA -0.447 62.797 63.100 0.240 0.000 0.824 238 P CB 1.988 33.775 31.700 0.144 0.000 1.038 239 c N 3.332 121.885 118.600 -0.080 0.000 2.356 239 c HA 0.326 4.896 4.570 0.000 0.000 0.324 239 c C 1.975 175.980 174.090 -0.142 0.000 1.167 239 c CA 0.184 56.288 56.329 -0.375 0.000 1.420 239 c CB -0.633 41.449 42.510 -0.714 0.000 2.036 239 c HN 0.782 nan 8.230 nan 0.000 0.435 240 T N 1.104 115.583 114.554 -0.124 0.000 2.812 240 T HA -0.082 4.268 4.350 0.000 0.000 0.264 240 T C 0.840 175.499 174.700 -0.069 0.000 1.042 240 T CA 1.034 63.096 62.100 -0.063 0.000 1.140 240 T CB -0.301 68.540 68.868 -0.046 0.000 0.870 240 T HN 0.693 nan 8.240 nan 0.000 0.445 241 N N 1.799 120.433 118.700 -0.110 0.000 2.719 241 N HA 0.320 5.060 4.740 0.000 0.000 0.243 241 N C -1.240 174.204 175.510 -0.110 0.000 1.104 241 N CA -0.125 52.868 53.050 -0.095 0.000 0.981 241 N CB 0.862 39.290 38.487 -0.099 0.000 1.290 241 N HN 0.302 nan 8.380 nan 0.000 0.513 242 V N 1.976 121.857 119.914 -0.054 0.000 3.046 242 V HA 0.809 4.929 4.120 0.000 0.000 0.316 242 V C -0.801 175.295 176.094 0.004 0.000 1.104 242 V CA -0.395 61.897 62.300 -0.013 0.000 1.006 242 V CB 2.127 33.993 31.823 0.071 0.000 1.058 242 V HN 0.729 nan 8.190 nan 0.000 0.440 243 S N 1.901 117.616 115.700 0.026 0.000 2.547 243 S HA 0.513 4.983 4.470 0.000 0.000 0.270 243 S C -0.849 173.782 174.600 0.053 0.000 1.150 243 S CA -0.636 57.580 58.200 0.027 0.000 0.850 243 S CB 1.666 64.872 63.200 0.010 0.000 1.118 243 S HN 0.791 nan 8.310 nan 0.000 0.461 244 T N 2.297 116.881 114.554 0.050 0.000 2.780 244 T HA 0.589 4.939 4.350 0.000 0.000 0.294 244 T C 0.297 175.043 174.700 0.076 0.000 0.949 244 T CA -0.296 61.843 62.100 0.066 0.000 1.074 244 T CB 0.501 69.399 68.868 0.050 0.000 0.910 244 T HN 1.160 nan 8.240 nan 0.000 0.501 245 V N 2.300 122.279 119.914 0.109 0.000 2.919 245 V HA 0.583 4.703 4.120 0.000 0.000 0.316 245 V C 0.959 177.121 176.094 0.115 0.000 1.077 245 V CA -0.949 61.425 62.300 0.122 0.000 0.977 245 V CB 1.943 33.878 31.823 0.187 0.000 1.039 245 V HN 0.605 nan 8.190 nan 0.000 0.441 246 Q N 0.974 120.833 119.800 0.099 0.000 2.089 246 Q HA 0.236 4.576 4.340 0.000 0.000 0.195 246 Q C 0.322 176.372 176.000 0.085 0.000 0.963 246 Q CA 1.552 57.401 55.803 0.077 0.000 0.834 246 Q CB 0.023 28.793 28.738 0.053 0.000 0.906 246 Q HN 0.968 nan 8.270 nan 0.000 0.452 247 c N -0.595 118.069 118.600 0.107 0.000 3.173 247 c HA 0.609 5.179 4.570 0.000 0.000 0.310 247 c C 0.040 174.222 174.090 0.153 0.000 1.306 247 c CA -0.644 55.749 56.329 0.107 0.000 1.426 247 c CB 1.100 43.664 42.510 0.091 0.000 1.800 247 c HN 0.571 nan 8.230 nan 0.000 0.470 248 T N -0.644 113.937 114.554 0.045 0.000 2.698 248 T HA 0.294 4.644 4.350 0.000 0.000 0.295 248 T C 0.206 175.014 174.700 0.180 0.000 1.007 248 T CA 0.042 62.100 62.100 -0.069 0.000 0.980 248 T CB 0.153 68.640 68.868 -0.634 0.000 1.036 248 T HN 0.900 nan 8.240 nan 0.000 0.526 249 H N -0.871 118.291 119.070 0.153 0.000 2.547 249 H HA 0.372 4.928 4.556 0.000 0.000 0.362 249 H C 0.751 175.970 175.328 -0.183 0.000 1.181 249 H CA -0.793 55.321 56.048 0.109 0.000 1.376 249 H CB -0.190 29.665 29.762 0.154 0.000 1.488 249 H HN 0.959 nan 8.280 nan 0.000 0.583 250 G N 2.429 110.915 108.800 -0.523 0.000 2.255 250 G HA2 0.258 4.218 3.960 0.000 0.000 0.267 250 G HA3 0.258 4.218 3.960 0.000 0.000 0.267 250 G C 0.033 174.569 174.900 -0.606 0.000 1.177 250 G CA -0.405 44.156 45.100 -0.898 0.000 1.027 250 G HN 0.635 nan 8.290 nan 0.000 0.437 251 I N 2.878 123.112 120.570 -0.561 0.000 2.353 251 I HA 0.261 4.431 4.170 0.000 0.000 0.293 251 I C 0.566 176.590 176.117 -0.155 0.000 0.992 251 I CA -0.614 60.482 61.300 -0.340 0.000 1.268 251 I CB 1.475 39.317 38.000 -0.263 0.000 1.387 251 I HN 0.312 nan 8.210 nan 0.000 0.478 252 R N 7.380 127.849 120.500 -0.051 0.000 2.296 252 R HA 0.275 4.615 4.340 0.000 0.000 0.327 252 R C -2.344 174.003 176.300 0.079 0.000 1.137 252 R CA -1.643 54.461 56.100 0.007 0.000 1.020 252 R CB 0.203 30.520 30.300 0.028 0.000 1.110 252 R HN 0.348 nan 8.270 nan 0.000 0.499 253 P HA 0.001 nan 4.420 nan 0.000 0.262 253 P C -0.541 176.951 177.300 0.320 0.000 1.199 253 P CA 0.149 63.339 63.100 0.149 0.000 0.763 253 P CB 0.920 32.665 31.700 0.076 0.000 0.790 254 V N 4.743 124.899 119.914 0.402 0.000 2.668 254 V HA 0.161 4.281 4.120 0.000 0.000 0.304 254 V C 0.126 176.328 176.094 0.181 0.000 1.071 254 V CA -0.805 61.675 62.300 0.300 0.000 0.894 254 V CB 2.447 34.383 31.823 0.188 0.000 1.008 254 V HN 0.246 nan 8.190 nan 0.000 0.425 255 V N 4.804 124.745 119.914 0.046 0.000 2.407 255 V HA 0.834 4.954 4.120 0.000 0.000 0.278 255 V C 0.265 176.262 176.094 -0.161 0.000 1.037 255 V CA 0.270 62.380 62.300 -0.316 0.000 0.900 255 V CB 1.338 32.662 31.823 -0.831 0.000 0.983 255 V HN 1.162 nan 8.190 nan 0.000 0.459 256 S N 3.047 118.637 115.700 -0.184 0.000 2.655 256 S HA 0.741 5.211 4.470 0.000 0.000 0.266 256 S C -0.640 173.943 174.600 -0.029 0.000 1.149 256 S CA -0.371 57.818 58.200 -0.017 0.000 0.818 256 S CB 2.176 65.446 63.200 0.117 0.000 1.130 256 S HN 0.940 nan 8.310 nan 0.000 0.476 257 T N -1.646 112.970 114.554 0.104 0.000 2.900 257 T HA 0.627 4.977 4.350 0.000 0.000 0.295 257 T C 0.433 175.225 174.700 0.154 0.000 1.044 257 T CA 0.074 62.222 62.100 0.080 0.000 0.995 257 T CB 1.420 70.320 68.868 0.053 0.000 1.072 257 T HN 1.862 nan 8.240 nan 0.000 0.473 258 Q N 0.331 120.166 119.800 0.058 0.000 2.196 258 Q HA -0.232 4.108 4.340 0.000 0.000 0.191 258 Q C -0.821 175.200 176.000 0.036 0.000 0.656 258 Q CA 1.528 57.352 55.803 0.035 0.000 1.453 258 Q CB -2.012 26.735 28.738 0.014 0.000 1.707 258 Q HN 0.708 nan 8.270 nan 0.000 0.731 259 L N 1.035 122.260 121.223 0.002 0.000 2.555 259 L HA 0.508 4.848 4.340 0.000 0.000 0.264 259 L C -0.698 176.159 176.870 -0.021 0.000 0.972 259 L CA -0.773 54.012 54.840 -0.091 0.000 0.876 259 L CB 1.553 43.297 42.059 -0.525 0.000 1.216 259 L HN 0.085 nan 8.230 nan 0.000 0.415 260 L N 4.586 125.814 121.223 0.007 0.000 2.331 260 L HA 0.489 4.829 4.340 0.000 0.000 0.278 260 L C -0.391 176.489 176.870 0.017 0.000 1.106 260 L CA -0.107 54.746 54.840 0.021 0.000 0.824 260 L CB 0.722 42.801 42.059 0.032 0.000 1.142 260 L HN 0.408 nan 8.230 nan 0.000 0.443 261 L N 3.101 124.338 121.223 0.023 0.000 2.341 261 L HA 0.507 4.847 4.340 0.000 0.000 0.267 261 L C 0.202 177.091 176.870 0.031 0.000 1.009 261 L CA -1.009 53.833 54.840 0.004 0.000 0.819 261 L CB 1.491 43.527 42.059 -0.039 0.000 1.323 261 L HN 0.533 nan 8.230 nan 0.000 0.425 262 N N 0.222 118.936 118.700 0.022 0.000 2.708 262 N HA -0.163 4.577 4.740 0.000 0.000 0.249 262 N C -0.109 175.441 175.510 0.066 0.000 1.097 262 N CA 1.135 54.208 53.050 0.037 0.000 0.710 262 N CB -0.950 37.555 38.487 0.030 0.000 1.032 262 N HN 0.975 nan 8.380 nan 0.000 0.551 263 G N -1.885 106.962 108.800 0.077 0.000 2.601 263 G HA2 0.617 4.577 3.960 0.000 0.000 0.317 263 G HA3 0.617 4.577 3.960 0.000 0.000 0.317 263 G C -0.277 174.694 174.900 0.118 0.000 1.246 263 G CA -0.453 44.715 45.100 0.115 0.000 1.012 263 G HN 0.132 nan 8.290 nan 0.000 0.494 264 S N -0.715 115.086 115.700 0.167 0.000 2.562 264 S HA 0.255 4.725 4.470 0.000 0.000 0.281 264 S C 0.258 174.911 174.600 0.089 0.000 1.333 264 S CA -0.169 58.113 58.200 0.137 0.000 1.052 264 S CB 0.497 63.790 63.200 0.156 0.000 0.884 264 S HN 0.343 nan 8.310 nan 0.000 0.506 265 L N 1.847 123.104 121.223 0.056 0.000 2.387 265 L HA 0.640 4.980 4.340 0.000 0.000 0.266 265 L C 0.489 177.372 176.870 0.021 0.000 1.059 265 L CA -0.811 54.047 54.840 0.030 0.000 0.801 265 L CB 0.703 42.773 42.059 0.019 0.000 1.223 265 L HN 0.664 nan 8.230 nan 0.000 0.456 266 A N 0.816 123.635 122.820 -0.000 0.000 2.320 266 A HA 0.299 4.619 4.320 0.000 0.000 0.287 266 A C 0.848 178.428 177.584 -0.007 0.000 1.181 266 A CA -0.538 51.493 52.037 -0.009 0.000 0.831 266 A CB 0.254 19.232 19.000 -0.037 0.000 1.102 266 A HN 0.867 nan 8.150 nan 0.000 0.513 267 E N 2.106 122.305 120.200 -0.001 0.000 2.000 267 E HA -0.181 4.169 4.350 0.000 0.000 0.199 267 E C 0.858 177.452 176.600 -0.011 0.000 1.011 267 E CA 1.089 57.486 56.400 -0.005 0.000 0.836 267 E CB -0.309 29.388 29.700 -0.004 0.000 0.778 267 E HN 0.787 nan 8.360 nan 0.000 0.462 268 E N 1.426 121.619 120.200 -0.012 0.000 1.989 268 E HA -0.028 4.322 4.350 0.000 0.000 0.214 268 E C 0.703 177.289 176.600 -0.024 0.000 0.915 268 E CA 0.866 57.256 56.400 -0.016 0.000 1.012 268 E CB -0.104 29.587 29.700 -0.014 0.000 0.865 268 E HN 0.230 nan 8.360 nan 0.000 0.577 269 E N -0.290 119.893 120.200 -0.029 0.000 2.281 269 E HA 0.337 4.687 4.350 0.000 0.000 0.257 269 E C -0.598 175.974 176.600 -0.047 0.000 0.971 269 E CA -0.725 55.651 56.400 -0.039 0.000 0.839 269 E CB 1.924 31.599 29.700 -0.042 0.000 1.238 269 E HN -0.083 nan 8.360 nan 0.000 0.412 270 V N 1.520 121.399 119.914 -0.058 0.000 2.788 270 V HA 0.015 4.135 4.120 0.000 0.000 0.307 270 V C -0.034 176.026 176.094 -0.058 0.000 1.069 270 V CA 0.283 62.544 62.300 -0.064 0.000 1.173 270 V CB 0.477 32.250 31.823 -0.082 0.000 0.925 270 V HN 0.309 nan 8.190 nan 0.000 0.492 271 V N 5.737 125.616 119.914 -0.058 0.000 2.680 271 V HA 0.603 4.723 4.120 0.000 0.000 0.309 271 V C -0.277 175.809 176.094 -0.015 0.000 1.052 271 V CA -0.607 61.662 62.300 -0.052 0.000 0.908 271 V CB 1.942 33.708 31.823 -0.095 0.000 1.001 271 V HN 0.812 nan 8.190 nan 0.000 0.431 272 I N 1.687 122.288 120.570 0.052 0.000 2.509 272 I HA 0.811 4.981 4.170 0.000 0.000 0.293 272 I C -0.607 175.692 176.117 0.303 0.000 1.020 272 I CA -0.684 60.722 61.300 0.176 0.000 1.088 272 I CB 2.005 40.161 38.000 0.259 0.000 1.267 272 I HN 0.499 nan 8.210 nan 0.000 0.430 273 R N 3.612 124.262 120.500 0.248 0.000 2.725 273 R HA 0.785 5.125 4.340 0.000 0.000 0.277 273 R C -1.098 175.239 176.300 0.062 0.000 0.987 273 R CA -0.918 55.328 56.100 0.244 0.000 0.901 273 R CB 2.340 32.728 30.300 0.146 0.000 1.207 273 R HN 0.846 nan 8.270 nan 0.000 0.463 274 S N 0.138 115.727 115.700 -0.184 0.000 2.588 274 S HA 0.209 4.679 4.470 0.000 0.000 0.269 274 S C 0.438 174.369 174.600 -1.115 0.000 1.157 274 S CA -0.739 57.017 58.200 -0.740 0.000 0.824 274 S CB 1.685 64.053 63.200 -1.386 0.000 1.126 274 S HN 0.272 nan 8.310 nan 0.000 0.464 275 V N 1.745 120.601 119.914 -1.764 0.000 2.719 275 V HA 0.294 4.414 4.120 0.000 0.000 0.252 275 V C 0.852 176.523 176.094 -0.705 0.000 1.065 275 V CA 1.085 62.450 62.300 -1.559 0.000 1.086 275 V CB -0.927 30.148 31.823 -1.247 0.000 0.700 275 V HN 0.767 nan 8.190 nan 0.000 0.467 276 N N -0.909 117.439 118.700 -0.586 0.000 3.193 276 N HA 0.165 4.905 4.740 0.000 0.000 0.234 276 N C -0.219 175.147 175.510 -0.239 0.000 1.267 276 N CA -0.389 52.485 53.050 -0.294 0.000 0.875 276 N CB 0.721 39.081 38.487 -0.211 0.000 1.592 276 N HN 0.032 nan 8.380 nan 0.000 0.648 277 F N 0.882 120.739 119.950 -0.154 0.000 2.333 277 F HA -0.076 4.451 4.527 0.000 0.000 0.300 277 F C 2.347 178.129 175.800 -0.029 0.000 1.083 277 F CA 1.325 59.269 58.000 -0.094 0.000 1.395 277 F CB -0.013 38.816 39.000 -0.286 0.000 1.056 277 F HN 0.416 nan 8.300 nan 0.000 0.529 278 T N -2.247 112.364 114.554 0.095 0.000 2.915 278 T HA -0.158 4.193 4.350 0.000 0.000 0.269 278 T C 0.701 175.429 174.700 0.046 0.000 1.071 278 T CA 0.811 62.953 62.100 0.070 0.000 1.132 278 T CB -0.292 68.586 68.868 0.016 0.000 0.878 278 T HN -0.000 nan 8.240 nan 0.000 0.479 279 D N 2.420 122.815 120.400 -0.008 0.000 2.441 279 D HA 0.129 4.770 4.640 0.000 0.000 0.221 279 D C 0.904 177.180 176.300 -0.040 0.000 1.156 279 D CA -0.615 53.361 54.000 -0.040 0.000 0.896 279 D CB 0.220 40.967 40.800 -0.087 0.000 1.028 279 D HN 0.184 nan 8.370 nan 0.000 0.509 280 N N 2.974 121.659 118.700 -0.025 0.000 2.513 280 N HA -0.188 4.552 4.740 0.000 0.000 0.187 280 N C 1.186 176.653 175.510 -0.072 0.000 1.056 280 N CA 1.139 54.157 53.050 -0.052 0.000 0.907 280 N CB -0.233 38.212 38.487 -0.071 0.000 0.954 280 N HN 0.252 nan 8.380 nan 0.000 0.445 281 A N -0.853 121.926 122.820 -0.069 0.000 2.251 281 A HA 0.096 4.416 4.320 0.000 0.000 0.209 281 A C 0.398 177.931 177.584 -0.085 0.000 1.187 281 A CA 0.018 52.013 52.037 -0.069 0.000 0.823 281 A CB 0.051 19.015 19.000 -0.059 0.000 0.846 281 A HN 0.024 nan 8.150 nan 0.000 0.486 282 K N 0.952 121.285 120.400 -0.112 0.000 2.138 282 K HA 0.380 4.700 4.320 0.000 0.000 0.263 282 K C -0.455 176.061 176.600 -0.139 0.000 0.965 282 K CA -0.217 55.974 56.287 -0.160 0.000 0.868 282 K CB 1.036 33.376 32.500 -0.266 0.000 1.083 282 K HN 0.087 nan 8.250 nan 0.000 0.443 283 T N 2.745 117.233 114.554 -0.109 0.000 2.916 283 T HA 0.229 4.579 4.350 0.000 0.000 0.303 283 T C 0.714 175.384 174.700 -0.050 0.000 1.025 283 T CA -0.002 62.073 62.100 -0.042 0.000 1.142 283 T CB 0.197 69.076 68.868 0.017 0.000 0.947 283 T HN 0.291 nan 8.240 nan 0.000 0.544 284 I N 3.888 124.469 120.570 0.019 0.000 2.330 284 I HA 0.356 4.526 4.170 0.000 0.000 0.289 284 I C 0.018 176.200 176.117 0.109 0.000 1.001 284 I CA -0.587 60.740 61.300 0.044 0.000 1.193 284 I CB 1.050 39.159 38.000 0.183 0.000 1.345 284 I HN 0.458 nan 8.210 nan 0.000 0.461 285 I N 7.115 127.759 120.570 0.122 0.000 2.325 285 I HA 0.228 4.398 4.170 0.000 0.000 0.291 285 I C -0.269 175.893 176.117 0.074 0.000 1.019 285 I CA -0.567 60.788 61.300 0.092 0.000 1.302 285 I CB 1.185 39.224 38.000 0.065 0.000 1.401 285 I HN 0.207 nan 8.210 nan 0.000 0.485 286 V N 6.698 126.650 119.914 0.063 0.000 2.370 286 V HA 0.281 4.401 4.120 0.000 0.000 0.283 286 V C -0.050 176.044 176.094 0.001 0.000 1.023 286 V CA -0.576 61.750 62.300 0.043 0.000 0.857 286 V CB 1.423 33.282 31.823 0.061 0.000 0.985 286 V HN 0.729 nan 8.190 nan 0.000 0.443 287 Q N 4.684 124.463 119.800 -0.035 0.000 2.333 287 Q HA 0.628 4.968 4.340 0.000 0.000 0.265 287 Q C -1.246 174.725 176.000 -0.048 0.000 0.989 287 Q CA -0.628 55.144 55.803 -0.052 0.000 0.842 287 Q CB 1.526 30.196 28.738 -0.113 0.000 1.262 287 Q HN 0.734 nan 8.270 nan 0.000 0.451 288 L N 2.749 123.951 121.223 -0.035 0.000 2.439 288 L HA 0.331 4.671 4.340 0.000 0.000 0.259 288 L C 0.922 177.771 176.870 -0.035 0.000 1.129 288 L CA -0.589 54.224 54.840 -0.045 0.000 0.803 288 L CB 0.479 42.513 42.059 -0.041 0.000 1.161 288 L HN 0.783 nan 8.230 nan 0.000 0.462 289 N N -1.898 116.777 118.700 -0.042 0.000 2.236 289 N HA 0.045 4.785 4.740 0.000 0.000 0.196 289 N C -0.282 175.214 175.510 -0.023 0.000 1.114 289 N CA -0.143 52.889 53.050 -0.030 0.000 0.859 289 N CB 0.730 39.197 38.487 -0.034 0.000 0.982 289 N HN 0.514 nan 8.380 nan 0.000 0.493 290 T N -0.062 114.476 114.554 -0.027 0.000 2.991 290 T HA 0.359 4.710 4.350 0.000 0.000 0.303 290 T C -0.766 173.928 174.700 -0.010 0.000 1.015 290 T CA -0.615 61.474 62.100 -0.018 0.000 1.007 290 T CB 1.684 70.537 68.868 -0.026 0.000 1.034 290 T HN 0.019 nan 8.240 nan 0.000 0.446 291 S N 1.512 117.213 115.700 0.003 0.000 2.576 291 S HA 0.413 4.884 4.470 0.000 0.000 0.272 291 S C -0.066 174.547 174.600 0.021 0.000 1.352 291 S CA -0.540 57.668 58.200 0.013 0.000 1.021 291 S CB 0.493 63.700 63.200 0.012 0.000 0.887 291 S HN 0.527 nan 8.310 nan 0.000 0.542 292 V N 2.612 122.548 119.914 0.037 0.000 2.509 292 V HA 0.206 4.326 4.120 0.000 0.000 0.289 292 V C -0.107 176.007 176.094 0.032 0.000 1.026 292 V CA -0.676 61.661 62.300 0.060 0.000 0.872 292 V CB 1.426 33.336 31.823 0.145 0.000 1.017 292 V HN 0.864 nan 8.190 nan 0.000 0.436 293 E N 3.910 124.118 120.200 0.014 0.000 2.436 293 E HA 0.334 4.684 4.350 0.000 0.000 0.262 293 E C -0.368 176.213 176.600 -0.032 0.000 1.063 293 E CA 0.182 56.575 56.400 -0.012 0.000 0.944 293 E CB 1.565 31.261 29.700 -0.008 0.000 0.950 293 E HN 0.593 nan 8.360 nan 0.000 0.444 294 I N 2.282 122.816 120.570 -0.060 0.000 2.590 294 I HA 0.173 4.343 4.170 0.000 0.000 0.283 294 I C -1.635 174.428 176.117 -0.090 0.000 1.154 294 I CA -0.654 60.596 61.300 -0.085 0.000 1.067 294 I CB 0.938 38.861 38.000 -0.129 0.000 1.243 294 I HN 0.345 nan 8.210 nan 0.000 0.451 295 N N 6.725 125.391 118.700 -0.057 0.000 2.455 295 N HA 0.503 5.243 4.740 0.000 0.000 0.280 295 N C -1.215 174.264 175.510 -0.052 0.000 1.055 295 N CA -0.156 52.862 53.050 -0.053 0.000 0.961 295 N CB 1.664 40.138 38.487 -0.022 0.000 1.121 295 N HN 0.495 nan 8.380 nan 0.000 0.476 296 c N 0.258 118.816 118.600 -0.070 0.000 2.634 296 c HA 0.745 5.315 4.570 0.000 0.000 0.313 296 c C 0.639 174.719 174.090 -0.016 0.000 1.198 296 c CA -0.737 55.575 56.329 -0.028 0.000 1.605 296 c CB 1.798 44.319 42.510 0.019 0.000 2.196 296 c HN 0.704 nan 8.230 nan 0.000 0.486 297 T N -0.620 113.946 114.554 0.020 0.000 2.906 297 T HA 0.570 4.920 4.350 0.000 0.000 0.295 297 T C 0.980 175.827 174.700 0.245 0.000 1.075 297 T CA 0.387 62.528 62.100 0.068 0.000 1.005 297 T CB 1.493 70.305 68.868 -0.093 0.000 1.136 297 T HN 0.920 nan 8.240 nan 0.000 0.498 298 G N 1.142 110.070 108.800 0.213 0.000 2.776 298 G HA2 0.378 4.338 3.960 0.000 0.000 0.209 298 G HA3 0.378 4.338 3.960 0.000 0.000 0.209 298 G C 0.805 175.714 174.900 0.015 0.000 1.145 298 G CA 0.485 45.646 45.100 0.102 0.000 0.791 298 G HN 1.077 nan 8.290 nan 0.000 0.530 330 H N -2.119 117.033 119.070 0.138 0.000 3.003 330 H HA 0.660 5.216 4.556 0.000 0.000 0.327 330 H C -1.667 173.762 175.328 0.168 0.000 1.353 330 H CA -0.812 55.318 56.048 0.136 0.000 1.142 330 H CB 1.184 30.995 29.762 0.082 0.000 1.864 330 H HN 0.059 nan 8.280 nan 0.000 0.529 331 c N 1.550 120.265 118.600 0.192 0.000 2.507 331 c HA 0.457 5.027 4.570 0.000 0.000 0.319 331 c C -0.170 173.990 174.090 0.117 0.000 1.208 331 c CA -0.627 55.767 56.329 0.109 0.000 1.619 331 c CB 0.999 43.587 42.510 0.131 0.000 2.230 331 c HN 0.656 nan 8.230 nan 0.000 0.492 332 N N 2.271 121.014 118.700 0.071 0.000 2.399 332 N HA 0.712 5.452 4.740 0.000 0.000 0.295 332 N C -1.079 174.426 175.510 -0.008 0.000 1.048 332 N CA -0.185 52.900 53.050 0.060 0.000 0.886 332 N CB 1.871 40.407 38.487 0.082 0.000 1.185 332 N HN 0.780 nan 8.380 nan 0.000 0.487 333 I N 0.348 120.900 120.570 -0.030 0.000 2.610 333 I HA 0.191 4.361 4.170 0.000 0.000 0.289 333 I C -0.649 175.455 176.117 -0.022 0.000 1.163 333 I CA -0.478 60.787 61.300 -0.058 0.000 1.044 333 I CB 1.404 39.301 38.000 -0.172 0.000 1.251 333 I HN 0.287 nan 8.210 nan 0.000 0.424 334 S N 6.932 122.641 115.700 0.015 0.000 2.629 334 S HA 0.032 4.502 4.470 0.000 0.000 0.302 334 S C 1.215 175.855 174.600 0.067 0.000 1.244 334 S CA -0.035 58.188 58.200 0.038 0.000 1.098 334 S CB 0.575 63.803 63.200 0.046 0.000 0.858 334 S HN 0.722 nan 8.310 nan 0.000 0.502 335 R N 3.000 123.530 120.500 0.050 0.000 2.096 335 R HA -0.165 4.175 4.340 0.000 0.000 0.235 335 R C 2.124 178.482 176.300 0.097 0.000 1.127 335 R CA 1.537 57.679 56.100 0.070 0.000 0.968 335 R CB -0.402 29.921 30.300 0.038 0.000 0.861 335 R HN 0.746 nan 8.270 nan 0.000 0.440 336 A N 1.090 123.951 122.820 0.069 0.000 1.854 336 A HA -0.099 4.221 4.320 0.000 0.000 0.214 336 A C 1.961 179.582 177.584 0.062 0.000 1.192 336 A CA 1.246 53.318 52.037 0.057 0.000 0.611 336 A CB -0.294 18.728 19.000 0.035 0.000 0.832 336 A HN 0.278 nan 8.150 nan 0.000 0.442 337 K N -1.194 119.247 120.400 0.068 0.000 2.020 337 K HA -0.211 4.109 4.320 0.000 0.000 0.212 337 K C 1.998 178.639 176.600 0.068 0.000 1.050 337 K CA 1.673 57.995 56.287 0.057 0.000 0.929 337 K CB -0.340 32.200 32.500 0.066 0.000 0.714 337 K HN 0.789 nan 8.250 nan 0.000 0.443 338 W N 2.331 123.592 121.300 -0.064 0.000 2.374 338 W HA -0.195 4.465 4.660 0.000 0.000 0.288 338 W C 1.488 177.957 176.519 -0.083 0.000 1.218 338 W CA 1.263 58.547 57.345 -0.101 0.000 1.245 338 W CB -0.191 29.191 29.460 -0.130 0.000 1.126 338 W HN 0.157 nan 8.180 nan 0.000 0.545 339 N N 0.869 119.590 118.700 0.035 0.000 2.396 339 N HA -0.181 4.559 4.740 0.000 0.000 0.180 339 N C 1.370 176.883 175.510 0.004 0.000 1.028 339 N CA 1.499 54.581 53.050 0.054 0.000 0.893 339 N CB -0.829 37.728 38.487 0.117 0.000 0.967 339 N HN 0.354 nan 8.380 nan 0.000 0.440 340 N N -1.339 117.315 118.700 -0.077 0.000 2.333 340 N HA -0.081 4.660 4.740 0.000 0.000 0.178 340 N C 1.290 176.649 175.510 -0.252 0.000 1.018 340 N CA 1.267 54.254 53.050 -0.105 0.000 0.882 340 N CB 0.094 38.546 38.487 -0.058 0.000 0.984 340 N HN 0.311 nan 8.380 nan 0.000 0.434 341 T N -0.686 113.652 114.554 -0.361 0.000 2.821 341 T HA -0.040 4.311 4.350 0.000 0.000 0.267 341 T C 1.997 176.291 174.700 -0.676 0.000 1.046 341 T CA 0.568 62.376 62.100 -0.487 0.000 1.139 341 T CB -0.430 68.091 68.868 -0.578 0.000 0.871 341 T HN 0.102 nan 8.240 nan 0.000 0.454 342 L N 0.855 121.553 121.223 -0.875 0.000 2.056 342 L HA 0.001 4.341 4.340 0.000 0.000 0.207 342 L C 2.974 179.175 176.870 -1.115 0.000 1.078 342 L CA 1.637 55.868 54.840 -1.015 0.000 0.749 342 L CB -0.467 41.071 42.059 -0.869 0.000 0.901 342 L HN 0.302 nan 8.230 nan 0.000 0.433 343 K N -0.002 119.697 120.400 -1.169 0.000 2.063 343 K HA -0.253 4.067 4.320 0.000 0.000 0.208 343 K C 2.062 178.374 176.600 -0.480 0.000 1.048 343 K CA 1.640 57.297 56.287 -1.051 0.000 0.928 343 K CB -0.031 32.210 32.500 -0.432 0.000 0.713 343 K HN 0.344 nan 8.250 nan 0.000 0.442 344 Q N 0.360 119.940 119.800 -0.368 0.000 2.020 344 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 344 Q C 2.274 178.141 176.000 -0.221 0.000 0.982 344 Q CA 1.949 57.615 55.803 -0.228 0.000 0.838 344 Q CB -0.213 28.403 28.738 -0.203 0.000 0.899 344 Q HN 0.369 nan 8.270 nan 0.000 0.423 345 I N 0.901 121.302 120.570 -0.282 0.000 2.127 345 I HA -0.329 3.841 4.170 0.000 0.000 0.241 345 I C 2.484 178.504 176.117 -0.161 0.000 1.075 345 I CA 1.238 62.423 61.300 -0.191 0.000 1.334 345 I CB -0.469 37.426 38.000 -0.175 0.000 1.040 345 I HN 0.188 nan 8.210 nan 0.000 0.405 346 A N -0.469 122.231 122.820 -0.201 0.000 1.902 346 A HA -0.243 4.077 4.320 0.000 0.000 0.217 346 A C 2.482 180.033 177.584 -0.054 0.000 1.181 346 A CA 2.181 54.124 52.037 -0.156 0.000 0.623 346 A CB -0.862 18.001 19.000 -0.228 0.000 0.818 346 A HN 0.404 nan 8.150 nan 0.000 0.443 347 S N -0.698 114.984 115.700 -0.031 0.000 2.370 347 S HA -0.179 4.291 4.470 0.000 0.000 0.226 347 S C 2.092 176.617 174.600 -0.125 0.000 1.033 347 S CA 1.676 59.834 58.200 -0.071 0.000 1.011 347 S CB -0.253 62.935 63.200 -0.020 0.000 0.852 347 S HN 0.498 nan 8.310 nan 0.000 0.457 348 K N 0.845 121.179 120.400 -0.111 0.000 2.103 348 K HA 0.095 4.415 4.320 0.000 0.000 0.204 348 K C 2.139 178.688 176.600 -0.085 0.000 1.052 348 K CA 0.676 56.904 56.287 -0.098 0.000 0.945 348 K CB -0.661 31.791 32.500 -0.081 0.000 0.722 348 K HN 0.415 nan 8.250 nan 0.000 0.443 349 L N 1.093 122.255 121.223 -0.101 0.000 1.970 349 L HA -0.212 4.128 4.340 0.000 0.000 0.212 349 L C 2.620 179.532 176.870 0.069 0.000 1.071 349 L CA 1.659 56.468 54.840 -0.051 0.000 0.751 349 L CB -0.582 41.234 42.059 -0.406 0.000 0.889 349 L HN 0.235 nan 8.230 nan 0.000 0.432 350 R N 0.221 120.693 120.500 -0.046 0.000 2.200 350 R HA -0.219 4.122 4.340 0.000 0.000 0.234 350 R C 1.871 178.141 176.300 -0.050 0.000 1.127 350 R CA 1.679 57.755 56.100 -0.040 0.000 0.989 350 R CB -0.567 29.620 30.300 -0.188 0.000 0.869 350 R HN 0.475 nan 8.270 nan 0.000 0.459 351 E N 0.287 120.435 120.200 -0.086 0.000 2.216 351 E HA -0.146 4.204 4.350 0.000 0.000 0.192 351 E C 1.855 178.368 176.600 -0.145 0.000 0.988 351 E CA 0.498 56.829 56.400 -0.114 0.000 0.834 351 E CB 0.213 29.839 29.700 -0.123 0.000 0.772 351 E HN 0.307 nan 8.360 nan 0.000 0.479 352 Q N -0.723 118.982 119.800 -0.159 0.000 2.250 352 Q HA 0.004 4.344 4.340 0.000 0.000 0.200 352 Q C 0.979 176.694 176.000 -0.476 0.000 0.941 352 Q CA 0.861 56.416 55.803 -0.413 0.000 0.872 352 Q CB 0.193 28.541 28.738 -0.650 0.000 0.965 352 Q HN 0.208 nan 8.270 nan 0.000 0.480 353 F N -0.809 119.064 119.950 -0.129 0.000 2.446 353 F HA 0.413 4.940 4.527 0.000 0.000 0.234 353 F C 1.358 177.124 175.800 -0.058 0.000 1.067 353 F CA 0.459 58.424 58.000 -0.059 0.000 0.986 353 F CB -0.546 38.471 39.000 0.028 0.000 1.145 353 F HN -0.064 nan 8.300 nan 0.000 0.661 354 G N -0.533 108.388 108.800 0.201 0.000 2.524 354 G HA2 0.313 4.274 3.960 0.000 0.000 0.310 354 G HA3 0.313 4.274 3.960 0.000 0.000 0.310 354 G C -0.578 174.326 174.900 0.007 0.000 1.279 354 G CA -0.509 44.633 45.100 0.071 0.000 0.974 354 G HN 0.270 nan 8.290 nan 0.000 0.484 355 N N 0.772 119.453 118.700 -0.032 0.000 2.173 355 N HA -0.115 4.625 4.740 0.000 0.000 0.184 355 N C 1.153 176.622 175.510 -0.068 0.000 1.025 355 N CA 0.400 53.401 53.050 -0.081 0.000 0.852 355 N CB 0.159 38.600 38.487 -0.077 0.000 0.998 355 N HN 0.350 nan 8.380 nan 0.000 0.427 356 N N 1.147 119.832 118.700 -0.025 0.000 2.515 356 N HA 0.018 4.758 4.740 0.000 0.000 0.191 356 N C -0.163 175.361 175.510 0.022 0.000 1.182 356 N CA 0.540 53.590 53.050 -0.000 0.000 0.879 356 N CB 0.247 38.738 38.487 0.006 0.000 0.984 356 N HN 0.161 nan 8.380 nan 0.000 0.453 357 K N 0.431 120.844 120.400 0.022 0.000 2.126 357 K HA 0.281 4.601 4.320 0.000 0.000 0.257 357 K C -0.182 176.462 176.600 0.074 0.000 1.007 357 K CA -0.019 56.295 56.287 0.046 0.000 0.928 357 K CB 0.801 33.335 32.500 0.056 0.000 1.013 357 K HN -0.166 nan 8.250 nan 0.000 0.473 358 T N 2.418 117.027 114.554 0.091 0.000 2.859 358 T HA 0.511 4.861 4.350 0.000 0.000 0.281 358 T C -0.482 174.295 174.700 0.129 0.000 1.005 358 T CA -0.581 61.606 62.100 0.146 0.000 1.025 358 T CB 0.677 69.618 68.868 0.121 0.000 0.977 358 T HN 0.206 nan 8.240 nan 0.000 0.458 359 I N 3.377 124.059 120.570 0.186 0.000 2.330 359 I HA 0.407 4.577 4.170 0.000 0.000 0.289 359 I C -0.237 175.923 176.117 0.071 0.000 1.001 359 I CA -0.310 61.020 61.300 0.050 0.000 1.193 359 I CB 0.725 38.678 38.000 -0.077 0.000 1.345 359 I HN 0.515 nan 8.210 nan 0.000 0.461 360 I N 5.950 126.520 120.570 -0.000 0.000 2.441 360 I HA 0.401 4.571 4.170 0.000 0.000 0.295 360 I C -0.929 175.180 176.117 -0.013 0.000 0.994 360 I CA -0.588 60.754 61.300 0.070 0.000 1.144 360 I CB 1.390 39.443 38.000 0.088 0.000 1.314 360 I HN 0.279 nan 8.210 nan 0.000 0.445 361 F N 5.391 125.538 119.950 0.328 0.000 2.347 361 F HA 0.465 4.992 4.527 0.000 0.000 0.366 361 F C 0.304 176.297 175.800 0.321 0.000 1.107 361 F CA -0.574 57.652 58.000 0.376 0.000 1.058 361 F CB 1.079 40.352 39.000 0.453 0.000 1.236 361 F HN 0.291 nan 8.300 nan 0.000 0.456 362 K N 2.082 122.723 120.400 0.402 0.000 2.280 362 K HA 0.424 4.744 4.320 0.000 0.000 0.234 362 K C -0.432 176.333 176.600 0.274 0.000 1.028 362 K CA -1.180 55.278 56.287 0.286 0.000 0.882 362 K CB 1.655 34.251 32.500 0.160 0.000 1.194 362 K HN 0.608 nan 8.250 nan 0.000 0.458 363 Q N 0.022 119.947 119.800 0.208 0.000 2.396 363 Q HA 0.179 4.519 4.340 0.000 0.000 0.221 363 Q C -0.078 175.966 176.000 0.073 0.000 1.025 363 Q CA -0.552 55.349 55.803 0.163 0.000 0.946 363 Q CB 0.852 29.682 28.738 0.152 0.000 1.224 363 Q HN 0.405 nan 8.270 nan 0.000 0.539 364 S N 0.286 116.008 115.700 0.037 0.000 2.558 364 S HA -0.044 4.427 4.470 0.000 0.000 0.291 364 S C 0.634 175.250 174.600 0.026 0.000 1.306 364 S CA 0.094 58.300 58.200 0.010 0.000 1.056 364 S CB 0.366 63.576 63.200 0.018 0.000 0.836 364 S HN 0.649 nan 8.310 nan 0.000 0.504 365 S N 2.835 118.541 115.700 0.011 0.000 2.428 365 S HA 0.345 4.816 4.470 0.000 0.000 0.230 365 S C 0.887 175.497 174.600 0.017 0.000 1.014 365 S CA 0.623 58.830 58.200 0.012 0.000 0.957 365 S CB -0.430 62.768 63.200 -0.003 0.000 0.784 365 S HN 1.257 nan 8.310 nan 0.000 0.499 366 G N -1.438 107.374 108.800 0.020 0.000 2.368 366 G HA2 0.494 4.454 3.960 0.000 0.000 0.302 366 G HA3 0.494 4.454 3.960 0.000 0.000 0.302 366 G C -0.427 174.488 174.900 0.025 0.000 1.329 366 G CA -0.233 44.882 45.100 0.025 0.000 0.935 366 G HN 0.952 nan 8.290 nan 0.000 0.590 367 G N -0.919 107.898 108.800 0.029 0.000 2.331 367 G HA2 0.436 4.396 3.960 0.000 0.000 0.479 367 G HA3 0.436 4.396 3.960 0.000 0.000 0.479 367 G C -0.891 174.036 174.900 0.044 0.000 1.262 367 G CA 0.200 45.319 45.100 0.031 0.000 1.029 367 G HN 1.183 nan 8.290 nan 0.000 0.487 368 D N 1.111 121.541 120.400 0.050 0.000 2.443 368 D HA 0.262 4.902 4.640 0.000 0.000 0.234 368 D C -1.019 175.343 176.300 0.103 0.000 1.172 368 D CA -0.388 53.653 54.000 0.068 0.000 0.878 368 D CB 0.600 41.444 40.800 0.074 0.000 1.204 368 D HN 0.066 nan 8.370 nan 0.000 0.453 369 P HA -0.163 nan 4.420 nan 0.000 0.213 369 P C 0.918 178.417 177.300 0.331 0.000 1.170 369 P CA 1.407 64.636 63.100 0.214 0.000 0.902 369 P CB 0.225 32.011 31.700 0.144 0.000 0.789 370 E N -1.201 119.220 120.200 0.368 0.000 2.233 370 E HA -0.172 4.179 4.350 0.000 0.000 0.199 370 E C 1.770 178.419 176.600 0.082 0.000 1.004 370 E CA 0.965 57.464 56.400 0.165 0.000 0.819 370 E CB -0.672 29.121 29.700 0.154 0.000 0.738 370 E HN 0.228 nan 8.360 nan 0.000 0.478 371 I N -0.702 119.929 120.570 0.101 0.000 3.081 371 I HA -0.046 4.124 4.170 0.000 0.000 0.274 371 I C 1.749 177.908 176.117 0.070 0.000 1.178 371 I CA 0.507 61.847 61.300 0.067 0.000 1.460 371 I CB -0.159 37.873 38.000 0.053 0.000 1.137 371 I HN -0.016 nan 8.210 nan 0.000 0.443 372 V N 0.736 120.707 119.914 0.095 0.000 2.719 372 V HA -0.076 4.044 4.120 0.000 0.000 0.252 372 V C 1.313 177.478 176.094 0.120 0.000 1.065 372 V CA 1.432 63.787 62.300 0.092 0.000 1.086 372 V CB -0.762 31.117 31.823 0.094 0.000 0.700 372 V HN 0.551 nan 8.190 nan 0.000 0.467 373 T N -2.968 111.678 114.554 0.153 0.000 2.927 373 T HA 0.422 4.773 4.350 0.000 0.000 0.286 373 T C -0.390 174.425 174.700 0.192 0.000 1.040 373 T CA -0.585 61.627 62.100 0.185 0.000 1.010 373 T CB 1.647 70.650 68.868 0.224 0.000 1.177 373 T HN 0.231 nan 8.240 nan 0.000 0.546 374 H N 0.779 119.932 119.070 0.139 0.000 3.067 374 H HA 0.557 5.113 4.556 0.000 0.000 0.265 374 H C -0.458 174.992 175.328 0.203 0.000 1.234 374 H CA -0.222 55.923 56.048 0.162 0.000 1.452 374 H CB -0.572 29.300 29.762 0.184 0.000 1.527 374 H HN 0.519 nan 8.280 nan 0.000 0.486 375 S N 5.223 120.885 115.700 -0.062 0.000 2.541 375 S HA 0.623 5.093 4.470 0.000 0.000 0.283 375 S C -1.131 173.406 174.600 -0.104 0.000 1.196 375 S CA -0.372 57.636 58.200 -0.319 0.000 1.062 375 S CB 0.226 63.122 63.200 -0.507 0.000 1.009 375 S HN 0.610 nan 8.310 nan 0.000 0.502 376 F N 0.442 120.216 119.950 -0.293 0.000 2.858 376 F HA 0.524 5.051 4.527 0.000 0.000 0.319 376 F C -1.183 174.518 175.800 -0.165 0.000 1.166 376 F CA -1.222 56.653 58.000 -0.210 0.000 0.899 376 F CB 0.995 39.823 39.000 -0.287 0.000 1.332 376 F HN 0.393 nan 8.300 nan 0.000 0.461 377 N N 1.283 119.957 118.700 -0.043 0.000 2.476 377 N HA 0.407 5.147 4.740 0.000 0.000 0.257 377 N C -1.821 173.640 175.510 -0.082 0.000 0.970 377 N CA -0.084 52.797 53.050 -0.282 0.000 0.938 377 N CB 1.673 39.837 38.487 -0.539 0.000 1.144 377 N HN 0.947 nan 8.380 nan 0.000 0.500 378 c N 2.601 121.120 118.600 -0.136 0.000 2.379 378 c HA 0.702 5.272 4.570 0.000 0.000 0.323 378 c C 1.467 175.564 174.090 0.012 0.000 1.262 378 c CA 0.588 56.849 56.329 -0.113 0.000 1.581 378 c CB -0.410 41.839 42.510 -0.436 0.000 2.221 378 c HN 0.930 nan 8.230 nan 0.000 0.497 379 G N 3.606 112.407 108.800 0.001 0.000 2.258 379 G HA2 0.125 4.085 3.960 0.000 0.000 0.274 379 G HA3 0.125 4.085 3.960 0.000 0.000 0.274 379 G C 1.303 176.204 174.900 0.002 0.000 1.021 379 G CA 1.303 46.416 45.100 0.023 0.000 0.798 379 G HN 2.827 nan 8.290 nan 0.000 0.507 380 G N -1.976 106.786 108.800 -0.062 0.000 2.179 380 G HA2 -0.227 3.733 3.960 0.000 0.000 0.260 380 G HA3 -0.227 3.733 3.960 0.000 0.000 0.260 380 G C 0.124 174.909 174.900 -0.191 0.000 0.977 380 G CA 0.982 46.003 45.100 -0.131 0.000 0.641 380 G HN 0.961 nan 8.290 nan 0.000 0.533 381 E N -0.591 119.548 120.200 -0.102 0.000 2.212 381 E HA 0.651 5.001 4.350 0.000 0.000 0.270 381 E C -0.621 175.920 176.600 -0.099 0.000 0.956 381 E CA -0.900 55.479 56.400 -0.035 0.000 0.825 381 E CB 0.925 30.673 29.700 0.080 0.000 1.167 381 E HN 0.100 nan 8.360 nan 0.000 0.400 382 F N 1.326 121.277 119.950 0.002 0.000 2.411 382 F HA 0.294 4.821 4.527 0.000 0.000 0.355 382 F C 0.107 175.934 175.800 0.045 0.000 1.117 382 F CA -0.431 57.589 58.000 0.034 0.000 1.139 382 F CB 0.388 39.449 39.000 0.103 0.000 1.120 382 F HN 0.238 nan 8.300 nan 0.000 0.493 383 F N 2.671 122.355 119.950 -0.443 0.000 2.425 383 F HA 0.456 4.983 4.527 0.000 0.000 0.331 383 F C -0.735 174.762 175.800 -0.504 0.000 1.085 383 F CA -1.298 56.380 58.000 -0.537 0.000 1.028 383 F CB 1.031 39.270 39.000 -1.268 0.000 1.177 383 F HN 0.235 nan 8.300 nan 0.000 0.487 384 Y N 1.511 121.766 120.300 -0.076 0.000 2.445 384 Y HA 0.357 4.907 4.550 0.000 0.000 0.332 384 Y C -0.470 175.468 175.900 0.064 0.000 1.037 384 Y CA -0.948 57.153 58.100 0.000 0.000 1.296 384 Y CB 1.427 39.890 38.460 0.004 0.000 1.099 384 Y HN 0.500 nan 8.280 nan 0.000 0.496 385 c N 3.610 122.344 118.600 0.223 0.000 2.329 385 c HA 0.375 4.945 4.570 0.000 0.000 0.329 385 c C 0.375 174.605 174.090 0.234 0.000 1.275 385 c CA -0.882 55.599 56.329 0.254 0.000 1.726 385 c CB -0.142 42.569 42.510 0.335 0.000 2.291 385 c HN 0.834 nan 8.230 nan 0.000 0.514 386 N N 2.089 120.901 118.700 0.187 0.000 2.416 386 N HA 0.008 4.748 4.740 0.000 0.000 0.271 386 N C 0.967 176.573 175.510 0.161 0.000 1.245 386 N CA 0.343 53.492 53.050 0.163 0.000 0.940 386 N CB 0.826 39.389 38.487 0.125 0.000 1.175 386 N HN 0.754 nan 8.380 nan 0.000 0.483 387 S N 1.222 117.042 115.700 0.200 0.000 2.605 387 S HA -0.012 4.458 4.470 0.000 0.000 0.217 387 S C 1.397 176.148 174.600 0.251 0.000 0.958 387 S CA -0.060 58.272 58.200 0.219 0.000 0.919 387 S CB -0.291 63.131 63.200 0.371 0.000 0.780 387 S HN 0.503 nan 8.310 nan 0.000 0.507 388 T N 3.348 118.023 114.554 0.202 0.000 2.620 388 T HA -0.274 4.076 4.350 0.000 0.000 0.267 388 T C 1.792 176.581 174.700 0.148 0.000 1.044 388 T CA 2.193 64.411 62.100 0.197 0.000 1.161 388 T CB -0.556 68.392 68.868 0.134 0.000 0.862 388 T HN 0.576 nan 8.240 nan 0.000 0.438 389 Q N 0.303 120.141 119.800 0.064 0.000 2.197 389 Q HA -0.059 4.281 4.340 0.000 0.000 0.207 389 Q C 2.335 178.290 176.000 -0.074 0.000 0.984 389 Q CA 1.146 56.951 55.803 0.004 0.000 0.869 389 Q CB -0.446 28.276 28.738 -0.026 0.000 0.906 389 Q HN 0.519 nan 8.270 nan 0.000 0.426 390 L N -0.975 120.117 121.223 -0.219 0.000 2.291 390 L HA -0.037 4.303 4.340 0.000 0.000 0.214 390 L C 0.211 176.713 176.870 -0.613 0.000 1.120 390 L CA 0.431 54.910 54.840 -0.601 0.000 0.799 390 L CB 0.193 41.570 42.059 -1.136 0.000 0.925 390 L HN 0.122 nan 8.230 nan 0.000 0.446 391 F N -0.470 119.590 119.950 0.184 0.000 2.531 391 F HA 0.308 4.836 4.527 0.000 0.000 0.333 391 F C -0.063 175.892 175.800 0.257 0.000 1.292 391 F CA -0.661 57.500 58.000 0.269 0.000 1.184 391 F CB 0.274 39.444 39.000 0.282 0.000 1.426 391 F HN -0.154 nan 8.300 nan 0.000 0.559 392 N N 1.734 120.627 118.700 0.321 0.000 2.751 392 N HA 0.379 5.119 4.740 0.000 0.000 0.234 392 N C -1.333 174.302 175.510 0.208 0.000 1.403 392 N CA -0.082 53.116 53.050 0.246 0.000 0.747 392 N CB 0.826 39.408 38.487 0.157 0.000 1.326 392 N HN 0.304 nan 8.380 nan 0.000 0.532 393 S N -0.407 115.473 115.700 0.301 0.000 2.567 393 S HA 0.699 5.169 4.470 0.000 0.000 0.270 393 S C -1.112 173.623 174.600 0.224 0.000 1.152 393 S CA -0.727 57.588 58.200 0.192 0.000 0.835 393 S CB 1.707 65.034 63.200 0.212 0.000 1.115 393 S HN 0.055 nan 8.310 nan 0.000 0.459 394 T N 1.298 115.797 114.554 -0.091 0.000 2.893 394 T HA 0.711 5.061 4.350 0.000 0.000 0.291 394 T C -1.615 172.866 174.700 -0.364 0.000 1.028 394 T CA -0.413 61.664 62.100 -0.038 0.000 0.995 394 T CB 0.758 69.606 68.868 -0.033 0.000 1.051 394 T HN 0.679 nan 8.240 nan 0.000 0.470 395 W N 0.647 121.944 121.300 -0.005 0.000 2.936 395 W HA 0.654 5.314 4.660 0.000 0.000 0.338 395 W C -0.941 175.534 176.519 -0.073 0.000 1.121 395 W CA -1.438 55.794 57.345 -0.188 0.000 1.209 395 W CB 0.508 29.830 29.460 -0.229 0.000 1.420 395 W HN 0.741 nan 8.180 nan 0.000 0.516 396 F N 2.275 122.365 119.950 0.234 0.000 2.572 396 F HA -0.328 4.199 4.527 0.000 0.000 0.282 396 F C 0.060 175.904 175.800 0.074 0.000 1.047 396 F CA 0.559 58.638 58.000 0.132 0.000 1.022 396 F CB -1.471 37.604 39.000 0.126 0.000 1.226 396 F HN 0.433 nan 8.300 nan 0.000 0.827 411 S N 0.123 115.822 115.700 -0.001 0.000 2.640 411 S HA 0.657 5.127 4.470 0.000 0.000 0.320 411 S C -0.192 174.412 174.600 0.006 0.000 1.097 411 S CA -0.238 57.963 58.200 0.002 0.000 1.092 411 S CB 1.907 65.108 63.200 0.001 0.000 0.988 411 S HN 0.707 nan 8.310 nan 0.000 0.470 412 D N 1.808 122.212 120.400 0.008 0.000 2.757 412 D HA 0.114 4.754 4.640 0.000 0.000 0.142 412 D C 0.138 176.446 176.300 0.014 0.000 1.491 412 D CA 0.474 54.481 54.000 0.011 0.000 1.531 412 D CB 0.466 41.271 40.800 0.009 0.000 1.709 412 D HN 0.581 nan 8.370 nan 0.000 0.246 413 T N -0.401 114.159 114.554 0.010 0.000 2.888 413 T HA 0.695 5.045 4.350 0.000 0.000 0.284 413 T C 0.038 174.738 174.700 0.001 0.000 1.017 413 T CA -0.771 61.335 62.100 0.010 0.000 1.022 413 T CB 1.465 70.342 68.868 0.015 0.000 1.013 413 T HN 0.139 nan 8.240 nan 0.000 0.465 414 I N 2.016 122.581 120.570 -0.009 0.000 2.377 414 I HA 0.358 4.528 4.170 0.000 0.000 0.293 414 I C 0.011 176.121 176.117 -0.011 0.000 0.987 414 I CA -0.755 60.530 61.300 -0.026 0.000 1.185 414 I CB 1.981 39.939 38.000 -0.071 0.000 1.341 414 I HN 0.697 nan 8.210 nan 0.000 0.455 415 T N 7.109 121.662 114.554 -0.001 0.000 2.772 415 T HA 0.510 4.860 4.350 0.000 0.000 0.288 415 T C -0.446 174.281 174.700 0.045 0.000 0.994 415 T CA -0.453 61.668 62.100 0.035 0.000 0.951 415 T CB 0.841 69.705 68.868 -0.007 0.000 0.933 415 T HN 0.084 nan 8.240 nan 0.000 0.447 416 L N 6.017 127.292 121.223 0.085 0.000 2.295 416 L HA 0.482 4.822 4.340 0.000 0.000 0.285 416 L C -2.315 174.651 176.870 0.159 0.000 1.035 416 L CA -2.554 52.343 54.840 0.096 0.000 0.806 416 L CB 0.937 43.044 42.059 0.081 0.000 1.214 416 L HN 0.330 nan 8.230 nan 0.000 0.426 417 P HA 0.221 nan 4.420 nan 0.000 0.276 417 P C -0.667 176.728 177.300 0.158 0.000 1.243 417 P CA -0.266 62.918 63.100 0.140 0.000 0.768 417 P CB 0.730 32.487 31.700 0.094 0.000 0.856 418 c N 3.577 122.276 118.600 0.166 0.000 2.857 418 c HA 0.805 5.375 4.570 0.000 0.000 0.397 418 c C 0.176 174.301 174.090 0.058 0.000 1.558 418 c CA -0.388 56.035 56.329 0.157 0.000 1.694 418 c CB 1.331 43.980 42.510 0.231 0.000 2.120 418 c HN 0.590 nan 8.230 nan 0.000 0.475 419 R N 0.228 120.716 120.500 -0.020 0.000 3.070 419 R HA 0.409 4.749 4.340 0.000 0.000 0.249 419 R C -2.175 174.015 176.300 -0.183 0.000 1.124 419 R CA -0.301 55.742 56.100 -0.095 0.000 1.111 419 R CB 0.523 30.802 30.300 -0.036 0.000 1.268 419 R HN 0.768 nan 8.270 nan 0.000 0.466 420 I N 4.955 125.348 120.570 -0.295 0.000 2.325 420 I HA 0.283 4.453 4.170 0.000 0.000 0.291 420 I C 0.097 176.140 176.117 -0.122 0.000 1.019 420 I CA -0.320 60.803 61.300 -0.296 0.000 1.302 420 I CB 1.316 39.092 38.000 -0.373 0.000 1.401 420 I HN 0.415 nan 8.210 nan 0.000 0.485 421 K N 5.114 125.495 120.400 -0.033 0.000 2.166 421 K HA 0.416 4.736 4.320 0.000 0.000 0.245 421 K C -0.185 176.431 176.600 0.025 0.000 0.967 421 K CA -0.749 55.489 56.287 -0.082 0.000 0.863 421 K CB 1.820 34.142 32.500 -0.296 0.000 1.107 421 K HN 0.369 nan 8.250 nan 0.000 0.436 422 Q N 0.220 120.025 119.800 0.008 0.000 2.402 422 Q HA 0.239 4.580 4.340 0.000 0.000 0.231 422 Q C -0.099 175.949 176.000 0.080 0.000 0.888 422 Q CA 0.559 56.412 55.803 0.084 0.000 0.938 422 Q CB 0.726 29.499 28.738 0.058 0.000 1.086 422 Q HN 0.403 nan 8.270 nan 0.000 0.543 423 I N 2.621 123.188 120.570 -0.005 0.000 2.354 423 I HA 0.392 4.562 4.170 0.000 0.000 0.286 423 I C 0.011 176.093 176.117 -0.058 0.000 1.007 423 I CA -0.787 60.498 61.300 -0.025 0.000 1.167 423 I CB 0.245 38.219 38.000 -0.044 0.000 1.320 423 I HN 0.123 nan 8.210 nan 0.000 0.458 424 I N 3.455 123.999 120.570 -0.043 0.000 3.294 424 I HA 0.626 4.796 4.170 0.000 0.000 0.311 424 I C -0.482 175.641 176.117 0.010 0.000 1.111 424 I CA -1.014 60.272 61.300 -0.023 0.000 0.976 424 I CB 2.156 40.105 38.000 -0.086 0.000 1.260 424 I HN 0.230 nan 8.210 nan 0.000 0.474 425 N N 2.622 121.362 118.700 0.066 0.000 2.419 425 N HA 0.447 5.187 4.740 0.000 0.000 0.277 425 N C -0.831 174.726 175.510 0.079 0.000 1.006 425 N CA -0.416 52.671 53.050 0.061 0.000 0.923 425 N CB 1.740 40.275 38.487 0.080 0.000 1.140 425 N HN 0.589 nan 8.380 nan 0.000 0.488 426 M N 1.704 121.325 119.600 0.036 0.000 2.249 426 M HA 0.030 4.510 4.480 0.000 0.000 0.340 426 M C 1.428 177.727 176.300 -0.000 0.000 1.166 426 M CA 0.213 55.513 55.300 0.000 0.000 1.115 426 M CB 0.842 33.395 32.600 -0.078 0.000 1.606 426 M HN 0.684 nan 8.290 nan 0.000 0.448 427 W N 1.211 122.500 121.300 -0.018 0.000 3.013 427 W HA 0.098 4.758 4.660 0.000 0.000 0.280 427 W C 0.705 177.195 176.519 -0.048 0.000 1.249 427 W CA 0.044 57.355 57.345 -0.057 0.000 1.577 427 W CB -0.453 28.927 29.460 -0.133 0.000 1.057 427 W HN 0.594 nan 8.180 nan 0.000 0.613 428 Q N 2.351 121.446 119.800 -1.175 0.000 2.167 428 Q HA -0.051 4.289 4.340 0.000 0.000 0.202 428 Q C 0.627 176.410 176.000 -0.360 0.000 0.970 428 Q CA 1.776 56.961 55.803 -1.030 0.000 0.855 428 Q CB -0.152 27.989 28.738 -0.995 0.000 0.911 428 Q HN 0.430 nan 8.270 nan 0.000 0.438 429 K N -2.627 117.632 120.400 -0.235 0.000 2.685 429 K HA 0.284 4.605 4.320 0.000 0.000 0.290 429 K C -1.162 175.399 176.600 -0.065 0.000 1.018 429 K CA -0.781 55.447 56.287 -0.098 0.000 0.860 429 K CB 0.827 33.274 32.500 -0.088 0.000 1.498 429 K HN -0.225 nan 8.250 nan 0.000 0.390 430 V N 1.059 120.956 119.914 -0.029 0.000 2.539 430 V HA 0.358 4.479 4.120 0.000 0.000 0.300 430 V C 0.775 176.852 176.094 -0.027 0.000 1.019 430 V CA 1.791 64.081 62.300 -0.016 0.000 1.160 430 V CB -0.327 31.491 31.823 -0.008 0.000 0.901 430 V HN 0.951 nan 8.190 nan 0.000 0.481 431 G N 4.680 113.466 108.800 -0.023 0.000 2.328 431 G HA2 0.538 4.498 3.960 0.000 0.000 0.295 431 G HA3 0.538 4.498 3.960 0.000 0.000 0.295 431 G C -1.714 173.175 174.900 -0.019 0.000 1.413 431 G CA -0.856 44.227 45.100 -0.028 0.000 0.817 431 G HN 0.626 nan 8.290 nan 0.000 0.546 432 K N -0.949 119.437 120.400 -0.023 0.000 2.435 432 K HA 0.893 5.213 4.320 0.000 0.000 0.251 432 K C -0.636 175.944 176.600 -0.033 0.000 0.954 432 K CA 0.047 56.322 56.287 -0.020 0.000 0.820 432 K CB 2.272 34.759 32.500 -0.022 0.000 1.292 432 K HN 1.466 nan 8.250 nan 0.000 0.436 433 A N 2.517 125.319 122.820 -0.031 0.000 2.572 433 A HA 0.745 5.065 4.320 0.000 0.000 0.295 433 A C -1.680 175.860 177.584 -0.075 0.000 1.072 433 A CA -0.732 51.260 52.037 -0.075 0.000 0.691 433 A CB 1.513 20.489 19.000 -0.040 0.000 1.291 433 A HN 0.699 nan 8.150 nan 0.000 0.404 434 M N 1.839 121.330 119.600 -0.181 0.000 2.259 434 M HA 0.694 5.174 4.480 0.000 0.000 0.304 434 M C -2.081 174.088 176.300 -0.218 0.000 1.019 434 M CA -0.378 54.864 55.300 -0.096 0.000 0.922 434 M CB 1.298 33.855 32.600 -0.071 0.000 1.600 434 M HN 0.743 nan 8.290 nan 0.000 0.433 435 Y N 1.739 122.048 120.300 0.014 0.000 2.602 435 Y HA 0.790 5.340 4.550 0.000 0.000 0.330 435 Y C 0.476 176.403 175.900 0.045 0.000 1.114 435 Y CA -0.682 57.454 58.100 0.059 0.000 1.182 435 Y CB 1.440 39.984 38.460 0.140 0.000 1.305 435 Y HN 0.759 nan 8.280 nan 0.000 0.502 436 A N 1.696 124.641 122.820 0.208 0.000 2.332 436 A HA 0.528 4.848 4.320 0.000 0.000 0.258 436 A C -2.488 175.168 177.584 0.119 0.000 1.087 436 A CA -1.373 50.736 52.037 0.119 0.000 0.802 436 A CB -0.509 18.546 19.000 0.091 0.000 1.042 436 A HN 0.484 nan 8.150 nan 0.000 0.489 437 P HA 0.290 nan 4.420 nan 0.000 0.272 437 P C -2.481 174.847 177.300 0.048 0.000 1.240 437 P CA -0.878 62.252 63.100 0.051 0.000 0.791 437 P CB -0.289 31.428 31.700 0.028 0.000 0.978 438 P HA 0.104 nan 4.420 nan 0.000 0.272 438 P C 0.420 177.735 177.300 0.025 0.000 1.223 438 P CA 0.160 63.276 63.100 0.027 0.000 0.784 438 P CB 0.226 31.930 31.700 0.008 0.000 0.923 439 I N -1.943 118.643 120.570 0.028 0.000 3.883 439 I HA 0.200 4.370 4.170 0.000 0.000 0.305 439 I C 0.719 176.848 176.117 0.021 0.000 1.247 439 I CA 0.218 61.532 61.300 0.023 0.000 1.350 439 I CB 0.012 38.027 38.000 0.025 0.000 1.194 439 I HN 0.151 nan 8.210 nan 0.000 0.441 440 S N 1.528 117.243 115.700 0.024 0.000 2.565 440 S HA 0.523 4.994 4.470 0.000 0.000 0.274 440 S C 1.004 175.618 174.600 0.025 0.000 1.309 440 S CA -0.005 58.210 58.200 0.024 0.000 1.043 440 S CB 1.332 64.549 63.200 0.028 0.000 0.939 440 S HN 0.445 nan 8.310 nan 0.000 0.504 441 G N 2.189 111.003 108.800 0.023 0.000 3.088 441 G HA2 0.162 4.122 3.960 0.000 0.000 0.217 441 G HA3 0.162 4.122 3.960 0.000 0.000 0.217 441 G C 0.323 175.241 174.900 0.030 0.000 1.159 441 G CA -0.094 45.020 45.100 0.023 0.000 0.760 441 G HN 0.644 nan 8.290 nan 0.000 0.550 442 Q N 1.103 120.924 119.800 0.034 0.000 3.300 442 Q HA 0.229 4.569 4.340 0.000 0.000 0.271 442 Q C -0.992 175.037 176.000 0.048 0.000 0.926 442 Q CA -0.444 55.382 55.803 0.039 0.000 0.788 442 Q CB 0.793 29.549 28.738 0.030 0.000 1.385 442 Q HN 0.085 nan 8.270 nan 0.000 0.424 443 I N 3.565 124.178 120.570 0.073 0.000 2.337 443 I HA 0.280 4.450 4.170 0.000 0.000 0.291 443 I C 0.336 176.514 176.117 0.101 0.000 1.046 443 I CA 0.071 61.433 61.300 0.103 0.000 1.324 443 I CB 0.389 38.498 38.000 0.181 0.000 1.409 443 I HN 0.383 nan 8.210 nan 0.000 0.494 444 R N 5.037 125.568 120.500 0.053 0.000 2.575 444 R HA 0.839 5.179 4.340 0.000 0.000 0.293 444 R C -1.672 174.618 176.300 -0.017 0.000 0.983 444 R CA -0.559 55.553 56.100 0.020 0.000 0.887 444 R CB 1.586 31.892 30.300 0.011 0.000 1.184 444 R HN 0.466 nan 8.270 nan 0.000 0.445 445 c N 1.253 119.821 118.600 -0.053 0.000 2.783 445 c HA 0.651 5.221 4.570 0.000 0.000 0.312 445 c C -0.699 173.331 174.090 -0.100 0.000 1.182 445 c CA -0.586 55.691 56.329 -0.087 0.000 1.432 445 c CB 2.425 44.852 42.510 -0.138 0.000 1.933 445 c HN 0.913 nan 8.230 nan 0.000 0.473 446 S N 1.837 117.484 115.700 -0.088 0.000 2.659 446 S HA 0.746 5.216 4.470 0.000 0.000 0.312 446 S C -0.586 173.960 174.600 -0.090 0.000 1.114 446 S CA -0.363 57.787 58.200 -0.083 0.000 1.063 446 S CB 1.595 64.766 63.200 -0.049 0.000 0.996 446 S HN 0.764 nan 8.310 nan 0.000 0.478 447 S N 2.377 118.009 115.700 -0.114 0.000 2.671 447 S HA 0.550 5.020 4.470 0.000 0.000 0.299 447 S C -0.871 173.687 174.600 -0.071 0.000 1.116 447 S CA -0.985 57.155 58.200 -0.100 0.000 0.912 447 S CB 1.041 64.149 63.200 -0.153 0.000 1.130 447 S HN 0.618 nan 8.310 nan 0.000 0.501 448 N N 1.731 120.405 118.700 -0.044 0.000 2.444 448 N HA 0.420 5.160 4.740 0.000 0.000 0.262 448 N C -0.800 174.701 175.510 -0.015 0.000 0.974 448 N CA -0.278 52.759 53.050 -0.021 0.000 0.933 448 N CB 0.773 39.258 38.487 -0.003 0.000 1.137 448 N HN 0.519 nan 8.380 nan 0.000 0.498 449 I N 1.680 122.245 120.570 -0.008 0.000 2.587 449 I HA -0.041 4.129 4.170 0.000 0.000 0.284 449 I C 1.078 177.215 176.117 0.035 0.000 1.134 449 I CA 0.644 61.951 61.300 0.012 0.000 1.410 449 I CB 0.412 38.447 38.000 0.059 0.000 1.392 449 I HN 0.472 nan 8.210 nan 0.000 0.545 450 T N 3.239 117.813 114.554 0.033 0.000 2.964 450 T HA 0.262 4.612 4.350 0.000 0.000 0.250 450 T C 0.497 175.216 174.700 0.031 0.000 0.982 450 T CA -0.070 62.050 62.100 0.033 0.000 0.959 450 T CB 0.959 69.851 68.868 0.041 0.000 1.141 450 T HN 0.783 nan 8.240 nan 0.000 0.494 451 G N 0.365 109.189 108.800 0.041 0.000 2.660 451 G HA2 0.707 4.667 3.960 0.000 0.000 0.290 451 G HA3 0.707 4.667 3.960 0.000 0.000 0.290 451 G C -2.344 172.595 174.900 0.065 0.000 1.432 451 G CA -0.593 44.531 45.100 0.040 0.000 0.807 451 G HN 0.225 nan 8.290 nan 0.000 0.485 452 L N -0.174 121.094 121.223 0.076 0.000 2.422 452 L HA 0.641 4.981 4.340 0.000 0.000 0.264 452 L C -0.991 175.934 176.870 0.092 0.000 0.984 452 L CA -0.940 53.970 54.840 0.117 0.000 0.819 452 L CB 2.307 44.481 42.059 0.191 0.000 1.330 452 L HN 0.400 nan 8.230 nan 0.000 0.410 453 L N 5.159 126.426 121.223 0.074 0.000 2.276 453 L HA 0.534 4.874 4.340 0.000 0.000 0.286 453 L C -0.738 176.169 176.870 0.061 0.000 1.024 453 L CA -0.269 54.604 54.840 0.055 0.000 0.826 453 L CB 1.290 43.359 42.059 0.017 0.000 1.211 453 L HN 0.442 nan 8.230 nan 0.000 0.422 454 L N 2.120 123.407 121.223 0.106 0.000 2.303 454 L HA 0.744 5.084 4.340 0.000 0.000 0.266 454 L C 0.018 176.950 176.870 0.103 0.000 1.011 454 L CA -0.458 54.466 54.840 0.140 0.000 0.818 454 L CB 2.398 44.639 42.059 0.304 0.000 1.326 454 L HN 0.444 nan 8.230 nan 0.000 0.435 455 T N 0.722 115.314 114.554 0.062 0.000 2.909 455 T HA 0.565 4.915 4.350 0.000 0.000 0.299 455 T C -1.265 173.356 174.700 -0.132 0.000 1.073 455 T CA -0.730 61.356 62.100 -0.022 0.000 0.999 455 T CB 1.336 70.178 68.868 -0.043 0.000 1.098 455 T HN 0.698 nan 8.240 nan 0.000 0.477 456 R N 2.180 122.539 120.500 -0.236 0.000 2.732 456 R HA 0.714 5.054 4.340 0.000 0.000 0.278 456 R C -1.308 174.802 176.300 -0.317 0.000 0.976 456 R CA -0.959 54.847 56.100 -0.490 0.000 0.963 456 R CB 0.787 30.680 30.300 -0.679 0.000 1.150 456 R HN 0.343 nan 8.270 nan 0.000 0.478 457 D N 1.355 121.554 120.400 -0.336 0.000 2.350 457 D HA 0.181 4.821 4.640 0.000 0.000 0.249 457 D C 0.856 177.059 176.300 -0.161 0.000 1.119 457 D CA 0.266 54.147 54.000 -0.198 0.000 0.886 457 D CB 1.367 42.069 40.800 -0.163 0.000 1.195 457 D HN 0.687 nan 8.370 nan 0.000 0.437 458 G N 0.796 109.535 108.800 -0.103 0.000 2.679 458 G HA2 0.445 4.405 3.960 0.000 0.000 0.158 458 G HA3 0.445 4.405 3.960 0.000 0.000 0.158 458 G C 0.284 175.147 174.900 -0.061 0.000 1.702 458 G CA 0.163 45.219 45.100 -0.073 0.000 1.041 458 G HN 0.902 nan 8.290 nan 0.000 0.507 459 G N -1.197 107.579 108.800 -0.040 0.000 3.209 459 G HA2 0.013 3.973 3.960 0.000 0.000 0.686 459 G HA3 0.013 3.973 3.960 0.000 0.000 0.686 459 G C -0.395 174.493 174.900 -0.020 0.000 1.065 459 G CA 0.015 45.097 45.100 -0.031 0.000 0.812 459 G HN 1.357 nan 8.290 nan 0.000 0.573 460 N N 0.893 119.585 118.700 -0.014 0.000 2.420 460 N HA 0.482 5.223 4.740 0.000 0.000 0.249 460 N C 0.834 176.341 175.510 -0.004 0.000 1.033 460 N CA 0.034 53.080 53.050 -0.007 0.000 0.944 460 N CB 1.267 39.750 38.487 -0.007 0.000 1.113 460 N HN 2.014 nan 8.380 nan 0.000 0.502 461 S N 1.204 116.904 115.700 0.000 0.000 3.524 461 S HA -0.260 4.210 4.470 0.000 0.000 0.377 461 S C 0.298 174.898 174.600 -0.000 0.000 0.949 461 S CA 0.341 58.543 58.200 0.003 0.000 1.264 461 S CB -1.984 61.218 63.200 0.003 0.000 0.918 461 S HN 0.813 nan 8.310 nan 0.000 0.517 462 N N 2.742 121.440 118.700 -0.004 0.000 2.187 462 N HA 0.125 4.866 4.740 0.000 0.000 0.191 462 N C 0.730 176.240 175.510 -0.001 0.000 1.057 462 N CA 1.511 54.558 53.050 -0.006 0.000 0.913 462 N CB -0.435 38.044 38.487 -0.014 0.000 1.089 462 N HN 0.920 nan 8.380 nan 0.000 0.472 463 N N -0.696 118.003 118.700 -0.000 0.000 3.418 463 N HA 0.206 4.946 4.740 0.000 0.000 0.316 463 N C -1.505 174.010 175.510 0.010 0.000 1.601 463 N CA -0.622 52.432 53.050 0.005 0.000 0.805 463 N CB 0.818 39.309 38.487 0.006 0.000 1.873 463 N HN -0.004 nan 8.380 nan 0.000 0.615 464 E N 0.227 120.436 120.200 0.015 0.000 1.856 464 E HA 0.418 4.768 4.350 0.000 0.000 0.263 464 E C -0.929 175.687 176.600 0.027 0.000 1.137 464 E CA -0.273 56.141 56.400 0.023 0.000 1.007 464 E CB -0.192 29.523 29.700 0.026 0.000 1.117 464 E HN 0.567 nan 8.360 nan 0.000 0.438 465 S N 1.898 117.609 115.700 0.018 0.000 2.678 465 S HA 0.263 4.734 4.470 0.000 0.000 0.290 465 S C -1.120 173.469 174.600 -0.018 0.000 1.047 465 S CA -1.217 56.994 58.200 0.019 0.000 0.851 465 S CB 1.541 64.756 63.200 0.026 0.000 1.058 465 S HN 0.109 nan 8.310 nan 0.000 0.451 466 E N 1.065 121.256 120.200 -0.015 0.000 2.248 466 E HA 0.617 4.967 4.350 0.000 0.000 0.267 466 E C -1.229 175.341 176.600 -0.051 0.000 0.877 466 E CA -0.622 55.714 56.400 -0.108 0.000 0.759 466 E CB 2.173 31.763 29.700 -0.183 0.000 1.182 466 E HN 0.613 nan 8.360 nan 0.000 0.418 467 I N 2.325 122.764 120.570 -0.218 0.000 2.404 467 I HA 0.337 4.507 4.170 0.000 0.000 0.293 467 I C -0.584 175.332 176.117 -0.334 0.000 0.992 467 I CA -0.345 60.884 61.300 -0.118 0.000 1.149 467 I CB 0.566 38.519 38.000 -0.078 0.000 1.315 467 I HN 0.292 nan 8.210 nan 0.000 0.446 468 F N 4.833 124.683 119.950 -0.167 0.000 2.522 468 F HA 0.760 5.287 4.527 0.000 0.000 0.324 468 F C 0.240 176.063 175.800 0.039 0.000 1.077 468 F CA -0.794 57.152 58.000 -0.090 0.000 0.944 468 F CB 1.613 40.530 39.000 -0.138 0.000 1.175 468 F HN 0.236 nan 8.300 nan 0.000 0.468 469 R N 1.111 121.684 120.500 0.122 0.000 2.771 469 R HA 0.500 4.841 4.340 0.000 0.000 0.274 469 R C -2.926 173.294 176.300 -0.134 0.000 0.987 469 R CA -2.162 53.939 56.100 0.001 0.000 0.908 469 R CB 1.895 32.180 30.300 -0.025 0.000 1.213 469 R HN 0.249 nan 8.270 nan 0.000 0.468 470 P HA 0.090 nan 4.420 nan 0.000 0.268 470 P C -0.478 176.726 177.300 -0.160 0.000 1.204 470 P CA 0.091 62.925 63.100 -0.444 0.000 0.768 470 P CB 0.939 32.248 31.700 -0.652 0.000 0.842 471 G N 0.922 109.672 108.800 -0.082 0.000 3.212 471 G HA2 0.798 4.758 3.960 0.000 0.000 0.188 471 G HA3 0.798 4.758 3.960 0.000 0.000 0.188 471 G C -0.279 174.609 174.900 -0.020 0.000 1.254 471 G CA -0.623 44.456 45.100 -0.036 0.000 0.957 471 G HN 0.793 nan 8.290 nan 0.000 0.596 472 G N -3.370 105.419 108.800 -0.019 0.000 2.353 472 G HA2 0.524 4.484 3.960 0.000 0.000 0.615 472 G HA3 0.524 4.484 3.960 0.000 0.000 0.615 472 G C 0.573 175.457 174.900 -0.028 0.000 1.280 472 G CA 0.810 45.892 45.100 -0.031 0.000 1.000 472 G HN 2.478 nan 8.290 nan 0.000 0.516 473 G N -0.720 108.054 108.800 -0.044 0.000 2.905 473 G HA2 -0.036 3.924 3.960 0.000 0.000 0.199 473 G HA3 -0.036 3.924 3.960 0.000 0.000 0.199 473 G C 0.167 175.050 174.900 -0.027 0.000 1.370 473 G CA 1.040 46.133 45.100 -0.013 0.000 0.966 473 G HN 1.602 nan 8.290 nan 0.000 0.522 474 D N 1.844 122.210 120.400 -0.057 0.000 2.416 474 D HA 0.435 5.075 4.640 0.000 0.000 0.240 474 D C 1.743 177.910 176.300 -0.221 0.000 1.250 474 D CA -0.383 53.564 54.000 -0.089 0.000 0.967 474 D CB 0.727 41.481 40.800 -0.076 0.000 1.059 474 D HN 0.084 nan 8.370 nan 0.000 0.512 475 M N 2.751 122.185 119.600 -0.278 0.000 2.521 475 M HA -0.107 4.373 4.480 0.000 0.000 0.260 475 M C 1.749 177.433 176.300 -1.027 0.000 1.068 475 M CA 1.022 55.902 55.300 -0.700 0.000 1.060 475 M CB -0.240 31.920 32.600 -0.733 0.000 1.398 475 M HN 0.294 nan 8.290 nan 0.000 0.473 476 R N -0.535 119.615 120.500 -0.583 0.000 2.115 476 R HA -0.120 4.220 4.340 0.000 0.000 0.230 476 R C 1.459 177.580 176.300 -0.299 0.000 1.111 476 R CA 1.212 57.053 56.100 -0.432 0.000 0.976 476 R CB -0.353 29.797 30.300 -0.251 0.000 0.870 476 R HN 0.352 nan 8.270 nan 0.000 0.445 477 D N 0.134 120.380 120.400 -0.256 0.000 2.219 477 D HA -0.100 4.541 4.640 0.000 0.000 0.205 477 D C 1.256 177.451 176.300 -0.176 0.000 0.970 477 D CA 0.950 54.862 54.000 -0.146 0.000 0.851 477 D CB -0.207 40.556 40.800 -0.061 0.000 0.943 477 D HN 0.342 nan 8.370 nan 0.000 0.488 478 N N -0.253 118.234 118.700 -0.354 0.000 2.109 478 N HA -0.112 4.628 4.740 0.000 0.000 0.188 478 N C 1.973 177.500 175.510 0.028 0.000 1.034 478 N CA 0.763 53.645 53.050 -0.281 0.000 0.846 478 N CB -0.206 37.911 38.487 -0.616 0.000 1.010 478 N HN 0.351 nan 8.380 nan 0.000 0.425 479 W N 1.645 122.934 121.300 -0.018 0.000 2.358 479 W HA -0.069 4.591 4.660 0.000 0.000 0.303 479 W C 2.643 179.150 176.519 -0.020 0.000 1.208 479 W CA -0.246 57.089 57.345 -0.017 0.000 1.274 479 W CB -0.254 29.193 29.460 -0.022 0.000 1.138 479 W HN 0.064 nan 8.180 nan 0.000 0.515 480 R N 1.392 121.982 120.500 0.150 0.000 2.127 480 R HA -0.203 4.137 4.340 0.000 0.000 0.238 480 R C 2.376 178.706 176.300 0.050 0.000 1.134 480 R CA 1.974 58.080 56.100 0.010 0.000 0.975 480 R CB -0.471 29.729 30.300 -0.168 0.000 0.865 480 R HN 0.172 nan 8.270 nan 0.000 0.447 481 S N -0.445 115.300 115.700 0.075 0.000 2.447 481 S HA -0.057 4.413 4.470 0.000 0.000 0.233 481 S C 1.487 176.277 174.600 0.317 0.000 1.006 481 S CA 0.771 59.039 58.200 0.113 0.000 0.957 481 S CB 0.122 63.356 63.200 0.057 0.000 0.773 481 S HN 0.340 nan 8.310 nan 0.000 0.507 482 E N 0.933 121.323 120.200 0.317 0.000 2.201 482 E HA 0.265 4.615 4.350 0.000 0.000 0.193 482 E C 1.723 178.523 176.600 0.333 0.000 0.957 482 E CA 0.375 56.996 56.400 0.369 0.000 0.858 482 E CB -0.089 29.787 29.700 0.294 0.000 0.816 482 E HN 0.529 nan 8.360 nan 0.000 0.475 483 L N 1.553 122.917 121.223 0.236 0.000 2.591 483 L HA -0.005 4.335 4.340 0.000 0.000 0.228 483 L C 2.063 179.006 176.870 0.121 0.000 1.133 483 L CA 0.010 54.963 54.840 0.188 0.000 0.880 483 L CB -0.486 41.612 42.059 0.066 0.000 1.033 483 L HN 0.185 nan 8.230 nan 0.000 0.450 484 Y N 1.058 121.406 120.300 0.080 0.000 2.365 484 Y HA -0.256 4.294 4.550 0.000 0.000 0.287 484 Y C 2.061 177.997 175.900 0.060 0.000 1.162 484 Y CA 1.287 59.378 58.100 -0.015 0.000 1.260 484 Y CB -0.792 37.599 38.460 -0.115 0.000 0.976 484 Y HN 0.246 nan 8.280 nan 0.000 0.548 485 K N -1.484 118.449 120.400 -0.778 0.000 2.358 485 K HA 0.178 4.498 4.320 0.000 0.000 0.197 485 K C -0.838 175.597 176.600 -0.275 0.000 1.025 485 K CA -0.232 55.670 56.287 -0.642 0.000 1.104 485 K CB -0.118 31.769 32.500 -1.023 0.000 0.855 485 K HN 0.303 nan 8.250 nan 0.000 0.531 486 Y N 2.136 122.460 120.300 0.040 0.000 2.631 486 Y HA 0.409 4.959 4.550 0.000 0.000 0.328 486 Y C -0.402 175.644 175.900 0.242 0.000 1.118 486 Y CA -0.947 57.262 58.100 0.182 0.000 1.206 486 Y CB 1.581 40.081 38.460 0.067 0.000 1.337 486 Y HN -0.056 nan 8.280 nan 0.000 0.515 487 K N -1.135 119.464 120.400 0.332 0.000 2.600 487 K HA 0.550 4.870 4.320 0.000 0.000 0.262 487 K C -2.378 174.274 176.600 0.087 0.000 0.935 487 K CA -0.825 55.531 56.287 0.116 0.000 0.866 487 K CB 1.539 33.971 32.500 -0.114 0.000 1.354 487 K HN 0.486 nan 8.250 nan 0.000 0.419 488 V N 2.461 122.418 119.914 0.073 0.000 2.686 488 V HA 0.654 4.774 4.120 0.000 0.000 0.295 488 V C -0.974 175.245 176.094 0.208 0.000 1.057 488 V CA -0.277 62.101 62.300 0.130 0.000 1.012 488 V CB 1.518 33.364 31.823 0.039 0.000 1.006 488 V HN 0.598 nan 8.190 nan 0.000 0.477 489 V N 6.479 126.574 119.914 0.300 0.000 2.851 489 V HA 0.479 4.599 4.120 0.000 0.000 0.307 489 V C -0.410 175.678 176.094 -0.010 0.000 1.129 489 V CA -1.018 61.379 62.300 0.163 0.000 0.932 489 V CB 2.010 33.849 31.823 0.026 0.000 1.024 489 V HN 0.987 nan 8.190 nan 0.000 0.426 490 K N 6.153 126.348 120.400 -0.342 0.000 2.451 490 K HA 0.323 4.643 4.320 0.000 0.000 0.280 490 K C -1.005 175.395 176.600 -0.334 0.000 1.020 490 K CA 0.157 56.005 56.287 -0.732 0.000 1.008 490 K CB 0.596 32.728 32.500 -0.613 0.000 0.917 490 K HN 0.783 nan 8.250 nan 0.000 0.478 491 I N 2.578 122.973 120.570 -0.291 0.000 2.802 491 I HA 0.236 4.406 4.170 0.000 0.000 0.298 491 I C -0.521 175.530 176.117 -0.111 0.000 1.176 491 I CA -0.616 60.601 61.300 -0.137 0.000 1.025 491 I CB 2.024 39.987 38.000 -0.063 0.000 1.243 491 I HN 0.711 nan 8.210 nan 0.000 0.424 492 E N 0.000 120.156 120.200 -0.074 0.000 2.725 492 E HA 0.000 4.350 4.350 0.000 0.000 0.291 492 E CA 0.000 56.368 56.400 -0.052 0.000 0.976 492 E CB 0.000 29.672 29.700 -0.047 0.000 0.812 492 E HN 0.000 nan 8.360 nan 0.000 0.440