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 1yyl_1_G DATA FIRST_RESID 83 DATA SEQUENCE EVKLENVTEN FNMWKNNMVE QMHEDIISLW DQSLKPcVKL TPLcVGAXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XGScNTSVIT QAcPKVSFEP IPIHYcAPAG FAILKcNDKK DATA SEQUENCE FNGTGPcTNV STVQcTHGIR PVVSTQLLLN GSLAEEEIVI RSENFTNNAK DATA SEQUENCE TIIVQLNESV VINcTGAXXX XXXXXXXXXX XXXXXXXXXX XXXXXXGHcN DATA SEQUENCE LSKTQWENTL EQIAIKLKEQ FGNNKTIIFN PSSGGDPEIV THSFNcGGEF DATA SEQUENCE FYcNSTQLFT WNDXXXXXXX XXXXXXXXXR NITLPcRIKQ IINMWQEVGK DATA SEQUENCE AMYAPPIRGQ IRcSSNITGL LLTRDGGKDT NGTEIFRPGG 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 0.000 176.601 176.600 0.001 0.000 1.382 83 E CA 0.000 56.401 56.400 0.001 0.000 0.976 83 E CB 0.000 29.701 29.700 0.001 0.000 0.812 84 V N 2.211 122.126 119.914 0.001 0.000 2.720 84 V HA 0.020 4.140 4.120 -0.001 0.000 0.307 84 V C 0.152 176.247 176.094 0.001 0.000 1.071 84 V CA 0.785 63.085 62.300 0.001 0.000 1.199 84 V CB 0.873 32.697 31.823 0.000 0.000 0.900 84 V HN 0.168 nan 8.190 nan 0.000 0.494 85 K N 5.008 125.409 120.400 0.002 0.000 2.156 85 K HA 0.534 4.854 4.320 -0.001 0.000 0.254 85 K C -0.750 175.852 176.600 0.002 0.000 0.950 85 K CA -0.951 55.338 56.287 0.002 0.000 0.849 85 K CB 1.652 34.154 32.500 0.003 0.000 1.100 85 K HN 0.660 nan 8.250 nan 0.000 0.434 86 L N 2.133 123.358 121.223 0.002 0.000 2.418 86 L HA 0.357 4.697 4.340 -0.001 0.000 0.265 86 L C -0.705 176.167 176.870 0.004 0.000 1.143 86 L CA 0.629 55.470 54.840 0.003 0.000 0.809 86 L CB 0.920 42.981 42.059 0.002 0.000 1.124 86 L HN 0.847 nan 8.230 nan 0.000 0.456 87 E N 2.278 122.481 120.200 0.005 0.000 2.378 87 E HA 0.261 4.611 4.350 -0.001 0.000 0.283 87 E C -1.587 175.018 176.600 0.008 0.000 0.979 87 E CA -0.854 55.550 56.400 0.006 0.000 0.795 87 E CB 1.052 30.757 29.700 0.008 0.000 1.221 87 E HN 0.695 nan 8.360 nan 0.000 0.428 88 N N 1.817 120.523 118.700 0.009 0.000 2.497 88 N HA 0.117 4.856 4.740 -0.001 0.000 0.271 88 N C -0.658 174.862 175.510 0.017 0.000 1.142 88 N CA -0.134 52.923 53.050 0.011 0.000 0.965 88 N CB 1.732 40.225 38.487 0.009 0.000 1.077 88 N HN 0.289 nan 8.380 nan 0.000 0.462 89 V N 3.651 123.576 119.914 0.019 0.000 2.397 89 V HA 0.101 4.220 4.120 -0.001 0.000 0.262 89 V C 0.732 176.850 176.094 0.039 0.000 1.047 89 V CA -0.208 62.105 62.300 0.023 0.000 1.003 89 V CB -0.394 31.440 31.823 0.018 0.000 1.037 89 V HN 0.815 nan 8.190 nan 0.000 0.480 90 T N 4.306 118.887 114.554 0.045 0.000 2.816 90 T HA 0.613 4.963 4.350 -0.001 0.000 0.282 90 T C -0.340 174.412 174.700 0.086 0.000 0.993 90 T CA -0.551 61.593 62.100 0.073 0.000 0.994 90 T CB 1.676 70.585 68.868 0.069 0.000 1.025 90 T HN 0.708 nan 8.240 nan 0.000 0.529 91 E N 0.477 120.768 120.200 0.151 0.000 2.412 91 E HA 0.347 4.697 4.350 -0.001 0.000 0.279 91 E C -1.170 175.547 176.600 0.194 0.000 0.984 91 E CA -0.825 55.625 56.400 0.084 0.000 0.788 91 E CB 2.101 31.761 29.700 -0.066 0.000 1.277 91 E HN 0.666 nan 8.360 nan 0.000 0.455 92 N N 1.286 120.029 118.700 0.072 0.000 2.408 92 N HA 0.398 5.137 4.740 -0.001 0.000 0.280 92 N C -1.015 174.573 175.510 0.129 0.000 1.002 92 N CA -0.172 53.002 53.050 0.207 0.000 0.907 92 N CB 0.737 39.303 38.487 0.131 0.000 1.161 92 N HN 0.154 nan 8.380 nan 0.000 0.488 93 F N 0.832 120.891 119.950 0.181 0.000 2.483 93 F HA 0.414 4.940 4.527 -0.001 0.000 0.329 93 F C 0.955 176.856 175.800 0.169 0.000 1.064 93 F CA -0.965 57.154 58.000 0.198 0.000 0.986 93 F CB 1.075 40.275 39.000 0.334 0.000 1.218 93 F HN 0.287 nan 8.300 nan 0.000 0.484 94 N N 2.765 121.635 118.700 0.284 0.000 2.732 94 N HA 0.087 4.826 4.740 -0.001 0.000 0.247 94 N C 0.473 176.024 175.510 0.068 0.000 1.305 94 N CA -0.132 53.023 53.050 0.176 0.000 0.762 94 N CB 0.789 39.379 38.487 0.172 0.000 1.361 94 N HN 0.823 nan 8.380 nan 0.000 0.545 95 M N -0.204 119.334 119.600 -0.104 0.000 2.337 95 M HA -0.024 4.455 4.480 -0.001 0.000 0.261 95 M C 0.343 176.419 176.300 -0.373 0.000 1.067 95 M CA 1.373 56.502 55.300 -0.286 0.000 1.074 95 M CB -0.369 31.911 32.600 -0.534 0.000 1.395 95 M HN 0.326 nan 8.290 nan 0.000 0.431 96 W N 1.890 123.228 121.300 0.063 0.000 2.770 96 W HA 0.147 4.806 4.660 -0.001 0.000 0.256 96 W C 0.380 176.920 176.519 0.035 0.000 1.291 96 W CA -0.132 57.230 57.345 0.029 0.000 1.396 96 W CB 0.284 29.743 29.460 -0.001 0.000 1.114 96 W HN 0.097 nan 8.180 nan 0.000 0.637 97 K N 1.255 121.773 120.400 0.196 0.000 2.842 97 K HA 0.145 4.465 4.320 -0.001 0.000 0.176 97 K C -0.781 175.871 176.600 0.087 0.000 1.080 97 K CA -0.312 56.055 56.287 0.133 0.000 0.954 97 K CB 0.317 32.891 32.500 0.124 0.000 1.203 97 K HN -0.216 nan 8.250 nan 0.000 0.611 98 N N 1.210 119.953 118.700 0.071 0.000 2.372 98 N HA 0.165 4.904 4.740 -0.001 0.000 0.285 98 N C -0.056 175.472 175.510 0.031 0.000 1.008 98 N CA -0.279 52.800 53.050 0.047 0.000 0.880 98 N CB 1.593 40.110 38.487 0.050 0.000 1.239 98 N HN 0.214 nan 8.380 nan 0.000 0.484 99 N N 2.451 121.156 118.700 0.007 0.000 2.396 99 N HA 0.080 4.819 4.740 -0.001 0.000 0.180 99 N C 1.567 177.051 175.510 -0.043 0.000 1.028 99 N CA 1.129 54.173 53.050 -0.009 0.000 0.893 99 N CB 0.131 38.602 38.487 -0.026 0.000 0.967 99 N HN 0.590 nan 8.380 nan 0.000 0.440 100 M N -1.011 118.545 119.600 -0.073 0.000 2.229 100 M HA -0.105 4.374 4.480 -0.001 0.000 0.264 100 M C 1.696 177.893 176.300 -0.172 0.000 1.063 100 M CA 0.834 56.024 55.300 -0.184 0.000 1.114 100 M CB -0.028 32.461 32.600 -0.186 0.000 1.387 100 M HN 0.000 nan 8.290 nan 0.000 0.420 101 V N 0.317 120.215 119.914 -0.028 0.000 2.270 101 V HA -0.209 3.910 4.120 -0.001 0.000 0.245 101 V C 2.374 178.551 176.094 0.139 0.000 1.043 101 V CA 1.689 64.039 62.300 0.083 0.000 1.014 101 V CB -0.620 31.275 31.823 0.120 0.000 0.645 101 V HN 0.395 nan 8.190 nan 0.000 0.447 102 E N -0.125 120.139 120.200 0.106 0.000 2.110 102 E HA -0.264 4.085 4.350 -0.001 0.000 0.193 102 E C 2.162 178.839 176.600 0.129 0.000 0.988 102 E CA 1.399 57.889 56.400 0.149 0.000 0.804 102 E CB -0.326 29.433 29.700 0.098 0.000 0.745 102 E HN 0.585 nan 8.360 nan 0.000 0.458 103 Q N 0.723 120.538 119.800 0.026 0.000 2.084 103 Q HA -0.094 4.245 4.340 -0.001 0.000 0.202 103 Q C 2.150 178.161 176.000 0.020 0.000 0.978 103 Q CA 1.669 57.472 55.803 -0.001 0.000 0.844 103 Q CB -0.351 28.339 28.738 -0.079 0.000 0.898 103 Q HN 0.342 nan 8.270 nan 0.000 0.426 104 M N -1.141 118.415 119.600 -0.073 0.000 2.132 104 M HA -0.194 4.285 4.480 -0.001 0.000 0.263 104 M C 1.882 178.136 176.300 -0.078 0.000 1.065 104 M CA 2.051 57.307 55.300 -0.074 0.000 1.122 104 M CB -0.308 32.135 32.600 -0.261 0.000 1.365 104 M HN 0.401 nan 8.290 nan 0.000 0.411 105 H N 0.652 119.723 119.070 0.002 0.000 2.290 105 H HA -0.146 4.409 4.556 -0.001 0.000 0.298 105 H C 1.889 177.338 175.328 0.202 0.000 1.087 105 H CA 2.343 58.554 56.048 0.272 0.000 1.291 105 H CB -0.120 29.910 29.762 0.448 0.000 1.369 105 H HN 0.394 nan 8.280 nan 0.000 0.492 106 E N 0.284 120.557 120.200 0.122 0.000 2.110 106 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 106 E C 1.877 178.494 176.600 0.027 0.000 0.988 106 E CA 1.106 57.522 56.400 0.027 0.000 0.804 106 E CB -0.193 29.539 29.700 0.054 0.000 0.745 106 E HN 0.605 nan 8.360 nan 0.000 0.458 107 D N 0.504 120.934 120.400 0.050 0.000 2.078 107 D HA -0.126 4.513 4.640 -0.001 0.000 0.193 107 D C 2.011 178.343 176.300 0.054 0.000 0.990 107 D CA 0.573 54.606 54.000 0.055 0.000 0.827 107 D CB -0.262 40.596 40.800 0.097 0.000 0.975 107 D HN 0.110 nan 8.370 nan 0.000 0.451 108 I N 1.184 121.759 120.570 0.008 0.000 2.194 108 I HA -0.231 3.938 4.170 -0.001 0.000 0.246 108 I C 2.523 178.788 176.117 0.247 0.000 1.093 108 I CA 0.850 62.198 61.300 0.081 0.000 1.355 108 I CB -0.945 36.989 38.000 -0.110 0.000 1.046 108 I HN 0.085 nan 8.210 nan 0.000 0.413 109 I N 0.320 120.980 120.570 0.151 0.000 2.179 109 I HA -0.299 3.871 4.170 -0.001 0.000 0.242 109 I C 2.607 178.788 176.117 0.107 0.000 1.088 109 I CA 1.333 62.649 61.300 0.027 0.000 1.357 109 I CB -0.353 37.545 38.000 -0.170 0.000 1.051 109 I HN 0.156 nan 8.210 nan 0.000 0.409 110 S N 0.847 116.597 115.700 0.083 0.000 2.359 110 S HA -0.175 4.295 4.470 -0.001 0.000 0.224 110 S C 1.936 176.619 174.600 0.138 0.000 1.035 110 S CA 1.178 59.429 58.200 0.084 0.000 1.018 110 S CB -0.413 62.819 63.200 0.054 0.000 0.876 110 S HN 0.207 nan 8.310 nan 0.000 0.448 111 L N 0.229 121.556 121.223 0.172 0.000 2.013 111 L HA -0.110 4.229 4.340 -0.001 0.000 0.212 111 L C 1.975 179.001 176.870 0.260 0.000 1.073 111 L CA 1.586 56.538 54.840 0.187 0.000 0.753 111 L CB -1.119 41.064 42.059 0.207 0.000 0.890 111 L HN 0.403 nan 8.230 nan 0.000 0.432 112 W N 0.137 121.500 121.300 0.105 0.000 2.380 112 W HA -0.152 4.507 4.660 -0.001 0.000 0.317 112 W C 2.414 178.991 176.519 0.096 0.000 1.196 112 W CA 1.251 58.679 57.345 0.139 0.000 1.307 112 W CB -0.901 28.703 29.460 0.240 0.000 1.157 112 W HN 0.154 nan 8.180 nan 0.000 0.483 113 D N -0.470 120.108 120.400 0.298 0.000 2.357 113 D HA -0.180 4.460 4.640 -0.001 0.000 0.216 113 D C 1.684 178.050 176.300 0.110 0.000 0.973 113 D CA 1.360 55.460 54.000 0.166 0.000 0.912 113 D CB -0.490 40.366 40.800 0.093 0.000 0.900 113 D HN 0.498 nan 8.370 nan 0.000 0.501 114 Q N -1.375 118.486 119.800 0.102 0.000 2.179 114 Q HA 0.303 4.643 4.340 -0.001 0.000 0.213 114 Q C 0.572 176.594 176.000 0.036 0.000 0.833 114 Q CA -0.006 55.831 55.803 0.057 0.000 0.990 114 Q CB 0.887 29.652 28.738 0.045 0.000 1.132 114 Q HN -0.102 nan 8.270 nan 0.000 0.493 115 S N -0.102 115.618 115.700 0.034 0.000 2.658 115 S HA 0.171 4.640 4.470 -0.001 0.000 0.277 115 S C -0.303 174.268 174.600 -0.048 0.000 1.078 115 S CA -0.277 57.907 58.200 -0.027 0.000 1.124 115 S CB 0.708 63.861 63.200 -0.078 0.000 1.016 115 S HN 0.309 nan 8.310 nan 0.000 0.543 116 L N 3.146 124.363 121.223 -0.010 0.000 2.475 116 L HA 0.504 4.843 4.340 -0.001 0.000 0.253 116 L C -1.142 175.878 176.870 0.250 0.000 1.483 116 L CA -0.097 54.764 54.840 0.036 0.000 0.869 116 L CB 0.308 42.242 42.059 -0.207 0.000 1.086 116 L HN -0.115 nan 8.230 nan 0.000 0.514 117 K N 2.598 123.112 120.400 0.190 0.000 2.154 117 K HA 0.549 4.869 4.320 -0.001 0.000 0.264 117 K C -2.404 174.272 176.600 0.127 0.000 1.008 117 K CA -1.600 54.788 56.287 0.169 0.000 0.937 117 K CB 0.456 33.003 32.500 0.078 0.000 1.002 117 K HN 0.261 nan 8.250 nan 0.000 0.469 118 P HA 0.156 nan 4.420 nan 0.000 0.278 118 P C -0.053 177.119 177.300 -0.213 0.000 1.266 118 P CA -0.556 62.264 63.100 -0.465 0.000 0.807 118 P CB 0.659 31.983 31.700 -0.627 0.000 1.094 119 c N -0.550 117.922 118.600 -0.213 0.000 2.504 119 c HA 0.166 4.735 4.570 -0.001 0.000 0.279 119 c C 0.746 174.775 174.090 -0.101 0.000 1.358 119 c CA 0.220 56.488 56.329 -0.102 0.000 1.747 119 c CB -0.262 42.210 42.510 -0.065 0.000 2.037 119 c HN 0.285 nan 8.230 nan 0.000 0.503 120 V N 1.046 120.876 119.914 -0.140 0.000 2.668 120 V HA 0.377 4.497 4.120 -0.001 0.000 0.304 120 V C -0.711 175.303 176.094 -0.133 0.000 1.071 120 V CA -0.644 61.592 62.300 -0.107 0.000 0.894 120 V CB 1.842 33.617 31.823 -0.081 0.000 1.008 120 V HN 0.272 nan 8.190 nan 0.000 0.425 121 K N 5.197 125.537 120.400 -0.101 0.000 2.413 121 K HA 0.694 5.013 4.320 -0.001 0.000 0.257 121 K C -1.528 175.035 176.600 -0.062 0.000 0.946 121 K CA -0.631 55.599 56.287 -0.094 0.000 0.823 121 K CB 1.361 33.811 32.500 -0.084 0.000 1.109 121 K HN 0.669 nan 8.250 nan 0.000 0.427 122 L N 4.907 126.097 121.223 -0.055 0.000 2.276 122 L HA 0.419 4.758 4.340 -0.001 0.000 0.286 122 L C -0.310 176.541 176.870 -0.031 0.000 1.024 122 L CA -0.755 54.062 54.840 -0.038 0.000 0.826 122 L CB 1.345 43.384 42.059 -0.034 0.000 1.211 122 L HN 0.780 nan 8.230 nan 0.000 0.422 123 T N 0.618 115.156 114.554 -0.027 0.000 2.900 123 T HA 0.577 4.927 4.350 -0.001 0.000 0.295 123 T C -2.811 171.880 174.700 -0.016 0.000 1.044 123 T CA -2.412 59.675 62.100 -0.022 0.000 0.995 123 T CB 2.111 70.963 68.868 -0.026 0.000 1.072 123 T HN 0.121 nan 8.240 nan 0.000 0.473 124 P HA 0.353 nan 4.420 nan 0.000 0.266 124 P C -1.104 176.191 177.300 -0.008 0.000 1.195 124 P CA -0.488 62.607 63.100 -0.007 0.000 0.768 124 P CB 0.319 32.017 31.700 -0.004 0.000 0.838 125 L N 4.709 125.928 121.223 -0.006 0.000 2.471 125 L HA 0.379 4.718 4.340 -0.001 0.000 0.263 125 L C -1.274 175.594 176.870 -0.004 0.000 0.985 125 L CA -0.190 54.647 54.840 -0.006 0.000 0.868 125 L CB 0.463 42.518 42.059 -0.007 0.000 1.203 125 L HN 0.424 nan 8.230 nan 0.000 0.429 126 c N 2.832 121.431 118.600 -0.002 0.000 2.595 126 c HA 0.924 5.494 4.570 -0.001 0.000 0.338 126 c C 0.138 174.228 174.090 -0.000 0.000 1.219 126 c CA -0.958 55.370 56.329 -0.001 0.000 1.811 126 c CB 1.672 44.182 42.510 0.001 0.000 2.313 126 c HN 0.650 nan 8.230 nan 0.000 0.499 127 V N -0.028 119.886 119.914 0.000 0.000 2.919 127 V HA 0.843 4.963 4.120 -0.001 0.000 0.316 127 V C 0.989 177.083 176.094 0.001 0.000 1.077 127 V CA 0.207 62.507 62.300 0.001 0.000 0.977 127 V CB 0.844 32.667 31.823 0.000 0.000 1.039 127 V HN 1.080 nan 8.190 nan 0.000 0.441 128 G N 1.387 110.188 108.800 0.002 0.000 2.606 128 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.221 128 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.221 128 G C 0.995 175.896 174.900 0.002 0.000 1.152 128 G CA 1.386 46.487 45.100 0.002 0.000 0.765 128 G HN 1.731 nan 8.290 nan 0.000 0.595 195 S N -0.234 115.466 115.700 0.000 0.000 2.585 195 S HA 0.642 5.111 4.470 -0.001 0.000 0.273 195 S C -0.001 174.599 174.600 -0.001 0.000 1.339 195 S CA -0.227 57.973 58.200 -0.000 0.000 1.028 195 S CB 1.574 64.774 63.200 -0.001 0.000 0.906 195 S HN 0.639 nan 8.310 nan 0.000 0.528 196 c N 1.875 120.474 118.600 -0.001 0.000 2.888 196 c HA 0.719 5.289 4.570 -0.001 0.000 0.308 196 c C -0.439 173.650 174.090 -0.003 0.000 1.213 196 c CA -0.951 55.377 56.329 -0.002 0.000 1.461 196 c CB 1.392 43.901 42.510 -0.002 0.000 1.934 196 c HN 0.956 nan 8.230 nan 0.000 0.474 197 N N 0.127 118.824 118.700 -0.004 0.000 2.292 197 N HA 0.641 5.380 4.740 -0.001 0.000 0.303 197 N C -0.752 174.754 175.510 -0.007 0.000 1.140 197 N CA -0.278 52.769 53.050 -0.006 0.000 0.788 197 N CB 1.568 40.051 38.487 -0.006 0.000 1.361 197 N HN 0.661 nan 8.380 nan 0.000 0.489 198 T N 0.114 114.663 114.554 -0.009 0.000 2.869 198 T HA 0.280 4.630 4.350 -0.001 0.000 0.295 198 T C 0.197 174.890 174.700 -0.013 0.000 0.987 198 T CA -0.150 61.944 62.100 -0.011 0.000 1.109 198 T CB 0.614 69.475 68.868 -0.012 0.000 0.932 198 T HN 0.270 nan 8.240 nan 0.000 0.518 199 S N 2.082 117.773 115.700 -0.015 0.000 2.437 199 S HA 0.550 5.019 4.470 -0.001 0.000 0.305 199 S C -0.502 174.085 174.600 -0.022 0.000 1.109 199 S CA -0.744 57.446 58.200 -0.017 0.000 1.099 199 S CB 0.858 64.048 63.200 -0.016 0.000 1.004 199 S HN 0.609 nan 8.310 nan 0.000 0.475 200 V N 7.220 127.121 119.914 -0.022 0.000 2.459 200 V HA 0.679 4.798 4.120 -0.001 0.000 0.295 200 V C -1.060 175.018 176.094 -0.028 0.000 1.029 200 V CA -0.708 61.575 62.300 -0.028 0.000 0.874 200 V CB 1.235 33.042 31.823 -0.026 0.000 0.985 200 V HN 0.900 nan 8.190 nan 0.000 0.438 201 I N 5.836 126.385 120.570 -0.035 0.000 2.447 201 I HA 0.424 4.593 4.170 -0.001 0.000 0.287 201 I C -0.281 175.812 176.117 -0.039 0.000 1.023 201 I CA -0.331 60.949 61.300 -0.033 0.000 1.083 201 I CB 2.261 40.242 38.000 -0.033 0.000 1.245 201 I HN 0.539 nan 8.210 nan 0.000 0.434 202 T N 6.280 120.815 114.554 -0.032 0.000 2.771 202 T HA 0.517 4.867 4.350 -0.001 0.000 0.281 202 T C -0.503 174.181 174.700 -0.027 0.000 0.982 202 T CA -0.705 61.375 62.100 -0.033 0.000 0.978 202 T CB 1.298 70.149 68.868 -0.027 0.000 0.930 202 T HN 0.666 nan 8.240 nan 0.000 0.447 203 Q N 1.227 121.010 119.800 -0.029 0.000 2.511 203 Q HA 0.744 5.083 4.340 -0.001 0.000 0.289 203 Q C -1.233 174.759 176.000 -0.014 0.000 1.021 203 Q CA -1.458 54.334 55.803 -0.018 0.000 0.785 203 Q CB 1.745 30.474 28.738 -0.015 0.000 1.472 203 Q HN 0.630 nan 8.270 nan 0.000 0.411 204 A N 0.610 123.427 122.820 -0.005 0.000 2.546 204 A HA 0.334 4.653 4.320 -0.001 0.000 0.243 204 A C 0.484 178.073 177.584 0.008 0.000 1.063 204 A CA 0.064 52.102 52.037 0.002 0.000 0.757 204 A CB -0.582 18.420 19.000 0.004 0.000 0.991 204 A HN 0.912 nan 8.150 nan 0.000 0.503 205 c N 1.984 120.592 118.600 0.014 0.000 3.276 205 c HA 0.506 5.076 4.570 -0.001 0.000 0.226 205 c C -2.098 172.020 174.090 0.046 0.000 1.502 205 c CA -2.056 54.293 56.329 0.034 0.000 1.488 205 c CB -0.763 41.762 42.510 0.025 0.000 2.014 205 c HN 0.722 nan 8.230 nan 0.000 0.492 206 P HA 0.144 nan 4.420 nan 0.000 0.271 206 P C -0.662 176.656 177.300 0.031 0.000 1.233 206 P CA 0.813 63.929 63.100 0.027 0.000 0.764 206 P CB 0.894 32.603 31.700 0.015 0.000 0.825 207 K N 2.946 123.365 120.400 0.031 0.000 2.213 207 K HA 0.439 4.758 4.320 -0.001 0.000 0.270 207 K C -1.190 175.411 176.600 0.002 0.000 1.002 207 K CA -0.853 55.449 56.287 0.024 0.000 0.868 207 K CB 1.396 33.921 32.500 0.042 0.000 1.093 207 K HN 0.285 nan 8.250 nan 0.000 0.454 208 V N 3.757 123.661 119.914 -0.017 0.000 2.680 208 V HA 0.358 4.477 4.120 -0.001 0.000 0.309 208 V C -0.626 175.447 176.094 -0.035 0.000 1.052 208 V CA -0.586 61.701 62.300 -0.022 0.000 0.908 208 V CB 1.972 33.779 31.823 -0.025 0.000 1.001 208 V HN 0.992 nan 8.190 nan 0.000 0.431 209 S N 4.841 120.525 115.700 -0.027 0.000 2.546 209 S HA 0.442 4.911 4.470 -0.001 0.000 0.290 209 S C -0.373 174.200 174.600 -0.045 0.000 1.262 209 S CA 0.324 58.507 58.200 -0.030 0.000 1.083 209 S CB -0.315 62.873 63.200 -0.019 0.000 0.859 209 S HN 1.668 nan 8.310 nan 0.000 0.495 210 F N 1.533 121.446 119.950 -0.061 0.000 2.421 210 F HA 0.712 5.239 4.527 -0.001 0.000 0.337 210 F C 0.373 176.135 175.800 -0.062 0.000 1.105 210 F CA -1.360 56.592 58.000 -0.079 0.000 1.049 210 F CB 0.399 39.321 39.000 -0.129 0.000 1.139 210 F HN 0.892 nan 8.300 nan 0.000 0.479 211 E N 2.119 122.286 120.200 -0.056 0.000 2.263 211 E HA 0.481 4.831 4.350 -0.001 0.000 0.264 211 E C -2.702 173.871 176.600 -0.045 0.000 0.923 211 E CA -1.697 54.677 56.400 -0.044 0.000 0.802 211 E CB 2.006 31.684 29.700 -0.037 0.000 1.228 211 E HN 0.586 nan 8.360 nan 0.000 0.417 212 P HA 0.142 nan 4.420 nan 0.000 0.276 212 P C -0.977 176.299 177.300 -0.040 0.000 1.264 212 P CA -0.016 63.066 63.100 -0.031 0.000 0.769 212 P CB 0.278 31.965 31.700 -0.022 0.000 0.840 213 I N 5.998 126.540 120.570 -0.046 0.000 2.306 213 I HA 0.234 4.404 4.170 -0.001 0.000 0.288 213 I C -2.059 174.011 176.117 -0.079 0.000 1.036 213 I CA -2.964 58.298 61.300 -0.063 0.000 1.221 213 I CB 0.621 38.581 38.000 -0.065 0.000 1.385 213 I HN 0.151 nan 8.210 nan 0.000 0.472 214 P HA 0.256 nan 4.420 nan 0.000 0.267 214 P C -0.583 176.603 177.300 -0.190 0.000 1.205 214 P CA -0.037 62.993 63.100 -0.117 0.000 0.765 214 P CB 0.539 32.173 31.700 -0.110 0.000 0.828 215 I N -0.197 120.254 120.570 -0.199 0.000 3.002 215 I HA 0.752 4.921 4.170 -0.001 0.000 0.310 215 I C -0.178 175.795 176.117 -0.240 0.000 1.087 215 I CA -0.907 60.228 61.300 -0.274 0.000 1.017 215 I CB 1.946 39.794 38.000 -0.253 0.000 1.226 215 I HN 0.550 nan 8.210 nan 0.000 0.443 216 H N -0.223 118.656 119.070 -0.319 0.000 2.990 216 H HA 0.622 5.178 4.556 -0.001 0.000 0.336 216 H C -2.026 173.035 175.328 -0.444 0.000 1.306 216 H CA -1.035 54.837 56.048 -0.293 0.000 1.118 216 H CB 1.423 31.069 29.762 -0.193 0.000 1.856 216 H HN 0.588 nan 8.280 nan 0.000 0.538 217 Y N 0.458 120.678 120.300 -0.134 0.000 2.341 217 Y HA 0.448 4.998 4.550 -0.001 0.000 0.338 217 Y C -0.245 175.475 175.900 -0.301 0.000 0.965 217 Y CA -0.501 57.485 58.100 -0.190 0.000 1.108 217 Y CB 1.688 40.034 38.460 -0.190 0.000 1.180 217 Y HN 0.641 nan 8.280 nan 0.000 0.458 218 c N 1.711 120.228 118.600 -0.138 0.000 2.486 218 c HA 0.886 5.455 4.570 -0.001 0.000 0.348 218 c C 0.284 174.335 174.090 -0.065 0.000 1.203 218 c CA -1.120 55.108 56.329 -0.169 0.000 1.911 218 c CB 1.082 43.469 42.510 -0.204 0.000 2.340 218 c HN 0.904 nan 8.230 nan 0.000 0.511 219 A N 2.072 124.863 122.820 -0.049 0.000 2.289 219 A HA 0.702 5.022 4.320 -0.001 0.000 0.298 219 A C -2.441 175.164 177.584 0.035 0.000 1.208 219 A CA -0.748 51.293 52.037 0.007 0.000 0.845 219 A CB -0.352 18.669 19.000 0.035 0.000 1.125 219 A HN 0.753 nan 8.150 nan 0.000 0.517 220 P HA 0.421 nan 4.420 nan 0.000 0.276 220 P C -0.056 177.349 177.300 0.175 0.000 1.252 220 P CA -0.321 62.832 63.100 0.089 0.000 0.802 220 P CB 0.657 32.391 31.700 0.058 0.000 1.035 221 A N 1.141 124.038 122.820 0.128 0.000 2.567 221 A HA 0.379 4.698 4.320 -0.001 0.000 0.240 221 A C 1.478 179.144 177.584 0.137 0.000 1.053 221 A CA 1.008 53.104 52.037 0.099 0.000 0.755 221 A CB -1.563 17.473 19.000 0.060 0.000 0.978 221 A HN 0.896 nan 8.150 nan 0.000 0.507 222 G N 0.906 109.712 108.800 0.009 0.000 2.258 222 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.233 222 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.233 222 G C -0.011 174.602 174.900 -0.478 0.000 1.006 222 G CA 0.358 45.317 45.100 -0.235 0.000 0.620 222 G HN 0.898 nan 8.290 nan 0.000 0.511 223 F N 0.874 120.816 119.950 -0.014 0.000 2.618 223 F HA 0.897 5.423 4.527 -0.001 0.000 0.332 223 F C 0.470 176.259 175.800 -0.019 0.000 1.061 223 F CA -0.567 57.423 58.000 -0.017 0.000 0.974 223 F CB 2.012 41.002 39.000 -0.017 0.000 1.310 223 F HN 0.459 nan 8.300 nan 0.000 0.491 224 A N 0.786 123.710 122.820 0.173 0.000 2.515 224 A HA 0.863 5.183 4.320 -0.001 0.000 0.296 224 A C -1.437 176.191 177.584 0.074 0.000 1.094 224 A CA -0.660 51.428 52.037 0.086 0.000 0.718 224 A CB 1.304 20.330 19.000 0.045 0.000 1.307 224 A HN 0.672 nan 8.150 nan 0.000 0.408 225 I N 1.801 122.401 120.570 0.050 0.000 2.354 225 I HA 0.249 4.418 4.170 -0.001 0.000 0.286 225 I C -1.106 175.074 176.117 0.104 0.000 1.007 225 I CA -0.613 60.721 61.300 0.056 0.000 1.167 225 I CB 1.320 39.322 38.000 0.004 0.000 1.320 225 I HN 0.386 nan 8.210 nan 0.000 0.458 226 L N 7.028 128.326 121.223 0.124 0.000 2.350 226 L HA 0.387 4.726 4.340 -0.001 0.000 0.275 226 L C 0.106 177.185 176.870 0.348 0.000 1.099 226 L CA -0.048 54.904 54.840 0.187 0.000 0.808 226 L CB 0.787 42.917 42.059 0.118 0.000 1.149 226 L HN 0.472 nan 8.230 nan 0.000 0.442 227 K N 2.416 122.973 120.400 0.262 0.000 2.413 227 K HA 0.344 4.663 4.320 -0.001 0.000 0.257 227 K C -1.051 175.466 176.600 -0.139 0.000 0.946 227 K CA -0.538 55.816 56.287 0.112 0.000 0.823 227 K CB 1.401 33.967 32.500 0.109 0.000 1.109 227 K HN 0.705 nan 8.250 nan 0.000 0.427 228 c N 3.990 122.263 118.600 -0.546 0.000 2.601 228 c HA 0.336 4.906 4.570 -0.001 0.000 0.409 228 c C 0.434 174.169 174.090 -0.591 0.000 1.293 228 c CA -0.174 55.582 56.329 -0.954 0.000 2.101 228 c CB -0.484 40.830 42.510 -1.993 0.000 2.639 228 c HN 0.927 nan 8.230 nan 0.000 0.592 229 N N 2.356 120.792 118.700 -0.441 0.000 2.184 229 N HA 0.143 4.883 4.740 -0.001 0.000 0.234 229 N C -0.922 174.469 175.510 -0.198 0.000 1.282 229 N CA -0.196 52.699 53.050 -0.257 0.000 0.877 229 N CB 0.252 38.643 38.487 -0.161 0.000 1.184 229 N HN 0.715 nan 8.380 nan 0.000 0.510 230 D N 1.595 121.840 120.400 -0.258 0.000 2.399 230 D HA 0.074 4.714 4.640 -0.001 0.000 0.241 230 D C 0.569 176.858 176.300 -0.018 0.000 1.133 230 D CA 0.507 54.438 54.000 -0.114 0.000 0.890 230 D CB 1.230 41.979 40.800 -0.086 0.000 1.201 230 D HN -0.093 nan 8.370 nan 0.000 0.432 231 K N 1.323 121.725 120.400 0.003 0.000 2.412 231 K HA -0.000 4.319 4.320 -0.001 0.000 0.281 231 K C 0.468 177.100 176.600 0.053 0.000 1.027 231 K CA -0.097 56.201 56.287 0.019 0.000 0.989 231 K CB 0.415 32.918 32.500 0.005 0.000 0.935 231 K HN 0.395 nan 8.250 nan 0.000 0.475 232 K N 2.683 123.114 120.400 0.052 0.000 3.278 232 K HA -0.214 4.106 4.320 -0.001 0.000 0.270 232 K C -0.631 176.022 176.600 0.087 0.000 0.955 232 K CA -0.094 56.217 56.287 0.041 0.000 0.723 232 K CB -0.955 31.547 32.500 0.003 0.000 1.382 232 K HN 0.475 nan 8.250 nan 0.000 0.461 233 F N 1.446 121.377 119.950 -0.032 0.000 2.602 233 F HA -0.004 4.523 4.527 -0.001 0.000 0.385 233 F C 1.342 177.122 175.800 -0.035 0.000 1.063 233 F CA 0.300 58.278 58.000 -0.036 0.000 1.233 233 F CB 0.430 39.407 39.000 -0.038 0.000 1.067 233 F HN 0.253 nan 8.300 nan 0.000 0.564 234 N N 3.627 122.032 118.700 -0.491 0.000 2.244 234 N HA -0.051 4.689 4.740 -0.001 0.000 0.183 234 N C 1.610 176.701 175.510 -0.699 0.000 1.016 234 N CA 1.650 54.434 53.050 -0.443 0.000 0.866 234 N CB -0.222 38.113 38.487 -0.252 0.000 0.980 234 N HN 0.968 nan 8.380 nan 0.000 0.430 235 G N -2.280 105.518 108.800 -1.669 0.000 2.194 235 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.236 235 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.236 235 G C 0.170 174.753 174.900 -0.528 0.000 0.987 235 G CA 0.549 45.016 45.100 -1.056 0.000 0.635 235 G HN 0.661 nan 8.290 nan 0.000 0.520 236 T N -0.632 113.665 114.554 -0.429 0.000 2.933 236 T HA 0.768 5.118 4.350 -0.001 0.000 0.305 236 T C 0.203 174.947 174.700 0.073 0.000 1.092 236 T CA 1.539 63.642 62.100 0.006 0.000 1.008 236 T CB 1.157 70.106 68.868 0.135 0.000 1.102 236 T HN 2.259 nan 8.240 nan 0.000 0.469 237 G N 4.286 113.212 108.800 0.210 0.000 2.422 237 G HA2 0.079 4.038 3.960 -0.001 0.000 0.607 237 G HA3 0.079 4.038 3.960 -0.001 0.000 0.607 237 G C -3.307 171.784 174.900 0.318 0.000 1.270 237 G CA -0.645 44.584 45.100 0.214 0.000 0.992 237 G HN 0.701 nan 8.290 nan 0.000 0.499 238 P HA 0.481 nan 4.420 nan 0.000 0.292 238 P C -0.171 177.263 177.300 0.222 0.000 1.287 238 P CA -0.240 63.007 63.100 0.245 0.000 0.800 238 P CB 1.569 33.361 31.700 0.154 0.000 0.945 239 c N 3.546 122.251 118.600 0.175 0.000 2.405 239 c HA 0.427 4.996 4.570 -0.001 0.000 0.365 239 c C 2.207 176.284 174.090 -0.021 0.000 1.233 239 c CA 0.403 56.681 56.329 -0.085 0.000 2.230 239 c CB 0.258 42.430 42.510 -0.563 0.000 2.443 239 c HN 0.823 nan 8.230 nan 0.000 0.556 240 T N 1.440 115.960 114.554 -0.057 0.000 3.115 240 T HA 0.088 4.437 4.350 -0.001 0.000 0.235 240 T C 0.512 175.186 174.700 -0.045 0.000 0.999 240 T CA 0.271 62.357 62.100 -0.023 0.000 1.276 240 T CB -0.467 68.394 68.868 -0.012 0.000 0.967 240 T HN 0.695 nan 8.240 nan 0.000 0.420 241 N N 2.789 121.444 118.700 -0.074 0.000 2.549 241 N HA 0.361 5.101 4.740 -0.001 0.000 0.267 241 N C -0.781 174.665 175.510 -0.106 0.000 1.182 241 N CA -0.024 52.982 53.050 -0.072 0.000 1.019 241 N CB 0.947 39.391 38.487 -0.072 0.000 1.380 241 N HN 0.330 nan 8.380 nan 0.000 0.505 242 V N 1.272 121.150 119.914 -0.060 0.000 2.713 242 V HA 0.657 4.776 4.120 -0.001 0.000 0.307 242 V C 0.098 176.188 176.094 -0.007 0.000 1.052 242 V CA -0.373 61.903 62.300 -0.040 0.000 0.967 242 V CB 1.739 33.598 31.823 0.060 0.000 1.019 242 V HN 0.729 nan 8.190 nan 0.000 0.459 243 S N 3.168 118.874 115.700 0.010 0.000 2.732 243 S HA 0.725 5.195 4.470 -0.001 0.000 0.293 243 S C -0.493 174.141 174.600 0.057 0.000 1.159 243 S CA -0.374 57.839 58.200 0.023 0.000 0.847 243 S CB 1.867 65.071 63.200 0.007 0.000 1.169 243 S HN 1.094 nan 8.310 nan 0.000 0.501 244 T N -0.018 114.566 114.554 0.050 0.000 2.876 244 T HA 0.722 5.072 4.350 -0.001 0.000 0.289 244 T C -0.839 173.892 174.700 0.051 0.000 1.014 244 T CA -0.318 61.817 62.100 0.057 0.000 0.986 244 T CB 0.881 69.773 68.868 0.039 0.000 1.021 244 T HN 1.698 nan 8.240 nan 0.000 0.458 245 V N 2.879 122.825 119.914 0.053 0.000 3.078 245 V HA 0.661 4.781 4.120 -0.001 0.000 0.311 245 V C 0.729 176.817 176.094 -0.010 0.000 1.138 245 V CA -0.830 61.488 62.300 0.029 0.000 1.007 245 V CB 1.722 33.577 31.823 0.053 0.000 1.045 245 V HN 0.796 nan 8.190 nan 0.000 0.432 246 Q N 0.913 120.691 119.800 -0.036 0.000 2.163 246 Q HA 0.286 4.626 4.340 -0.001 0.000 0.198 246 Q C 0.317 176.234 176.000 -0.138 0.000 0.954 246 Q CA 1.537 57.301 55.803 -0.065 0.000 0.851 246 Q CB -0.099 28.604 28.738 -0.057 0.000 0.928 246 Q HN 0.957 nan 8.270 nan 0.000 0.459 247 c N -0.241 118.245 118.600 -0.190 0.000 2.994 247 c HA 0.670 5.239 4.570 -0.001 0.000 0.304 247 c C 0.120 174.050 174.090 -0.267 0.000 1.273 247 c CA -0.571 55.550 56.329 -0.347 0.000 1.537 247 c CB 1.190 43.246 42.510 -0.757 0.000 2.001 247 c HN 0.547 nan 8.230 nan 0.000 0.471 248 T N -0.590 113.758 114.554 -0.344 0.000 2.726 248 T HA 0.284 4.634 4.350 -0.001 0.000 0.294 248 T C 0.500 175.161 174.700 -0.065 0.000 1.013 248 T CA 0.030 61.861 62.100 -0.447 0.000 0.996 248 T CB 0.192 68.653 68.868 -0.680 0.000 1.016 248 T HN 0.874 nan 8.240 nan 0.000 0.529 249 H N -0.224 118.915 119.070 0.115 0.000 2.711 249 H HA 0.285 4.840 4.556 -0.001 0.000 0.381 249 H C 0.805 176.217 175.328 0.141 0.000 1.535 249 H CA -0.362 55.777 56.048 0.151 0.000 1.470 249 H CB -0.683 29.186 29.762 0.178 0.000 1.551 249 H HN 0.923 nan 8.280 nan 0.000 0.613 250 G N 0.078 108.924 108.800 0.077 0.000 2.380 250 G HA2 0.445 4.404 3.960 -0.001 0.000 0.262 250 G HA3 0.445 4.404 3.960 -0.001 0.000 0.262 250 G C -0.285 174.572 174.900 -0.072 0.000 1.243 250 G CA -0.610 44.474 45.100 -0.027 0.000 0.865 250 G HN 0.582 nan 8.290 nan 0.000 0.513 251 I N 1.513 122.011 120.570 -0.120 0.000 2.569 251 I HA 0.404 4.574 4.170 -0.001 0.000 0.296 251 I C 0.095 176.200 176.117 -0.021 0.000 1.028 251 I CA -0.845 60.422 61.300 -0.055 0.000 1.082 251 I CB 2.686 40.641 38.000 -0.076 0.000 1.264 251 I HN 0.328 nan 8.210 nan 0.000 0.429 252 R N 5.261 125.780 120.500 0.032 0.000 2.505 252 R HA 0.357 4.696 4.340 -0.001 0.000 0.284 252 R C -2.485 173.856 176.300 0.068 0.000 1.324 252 R CA -1.672 54.445 56.100 0.028 0.000 1.432 252 R CB 0.661 30.980 30.300 0.031 0.000 1.107 252 R HN 0.286 nan 8.270 nan 0.000 0.587 253 P HA -0.085 nan 4.420 nan 0.000 0.264 253 P C -0.827 176.586 177.300 0.188 0.000 1.179 253 P CA 0.144 63.306 63.100 0.104 0.000 0.763 253 P CB 0.707 32.381 31.700 -0.044 0.000 0.806 254 V N 3.614 123.706 119.914 0.297 0.000 2.655 254 V HA 0.127 4.247 4.120 -0.001 0.000 0.301 254 V C -0.203 176.006 176.094 0.190 0.000 1.082 254 V CA -0.710 61.719 62.300 0.215 0.000 0.899 254 V CB 2.386 34.283 31.823 0.124 0.000 1.014 254 V HN 0.191 nan 8.190 nan 0.000 0.429 255 V N 5.017 124.991 119.914 0.099 0.000 2.461 255 V HA 0.760 4.879 4.120 -0.001 0.000 0.275 255 V C 0.393 176.425 176.094 -0.103 0.000 1.047 255 V CA 0.523 62.692 62.300 -0.219 0.000 0.955 255 V CB 1.281 32.738 31.823 -0.610 0.000 0.988 255 V HN 1.154 nan 8.190 nan 0.000 0.471 256 S N 3.316 118.928 115.700 -0.147 0.000 2.636 256 S HA 0.771 5.241 4.470 -0.001 0.000 0.266 256 S C -0.658 173.925 174.600 -0.029 0.000 1.147 256 S CA -0.301 57.897 58.200 -0.003 0.000 0.815 256 S CB 2.272 65.537 63.200 0.108 0.000 1.119 256 S HN 0.922 nan 8.310 nan 0.000 0.470 257 T N -1.802 112.797 114.554 0.075 0.000 2.896 257 T HA 0.723 5.072 4.350 -0.001 0.000 0.297 257 T C 0.316 175.115 174.700 0.165 0.000 1.108 257 T CA -0.114 62.026 62.100 0.065 0.000 1.004 257 T CB 1.552 70.445 68.868 0.042 0.000 1.159 257 T HN 0.955 nan 8.240 nan 0.000 0.499 258 Q N -0.706 119.139 119.800 0.076 0.000 2.171 258 Q HA -0.231 4.109 4.340 -0.001 0.000 0.177 258 Q C -0.219 175.826 176.000 0.075 0.000 2.915 258 Q CA 1.772 57.607 55.803 0.054 0.000 0.195 258 Q CB -1.487 27.318 28.738 0.112 0.000 0.201 258 Q HN 0.724 nan 8.270 nan 0.000 0.378 259 L N 1.624 122.865 121.223 0.030 0.000 2.325 259 L HA 0.543 4.883 4.340 -0.001 0.000 0.278 259 L C -0.072 176.798 176.870 -0.000 0.000 1.023 259 L CA -0.610 54.191 54.840 -0.066 0.000 0.811 259 L CB 1.133 42.928 42.059 -0.441 0.000 1.249 259 L HN 0.128 nan 8.230 nan 0.000 0.431 260 L N 4.169 125.394 121.223 0.003 0.000 2.289 260 L HA 0.516 4.855 4.340 -0.001 0.000 0.285 260 L C -0.452 176.414 176.870 -0.006 0.000 1.049 260 L CA -0.417 54.430 54.840 0.011 0.000 0.804 260 L CB 1.412 43.486 42.059 0.026 0.000 1.195 260 L HN 0.432 nan 8.230 nan 0.000 0.428 261 L N 3.534 124.753 121.223 -0.007 0.000 2.334 261 L HA 0.443 4.782 4.340 -0.001 0.000 0.273 261 L C 0.226 177.097 176.870 0.002 0.000 1.013 261 L CA -0.964 53.851 54.840 -0.042 0.000 0.816 261 L CB 1.426 43.415 42.059 -0.116 0.000 1.278 261 L HN 0.630 nan 8.230 nan 0.000 0.431 262 N N 1.249 119.942 118.700 -0.012 0.000 2.708 262 N HA -0.166 4.574 4.740 -0.001 0.000 0.251 262 N C 0.070 175.615 175.510 0.058 0.000 1.017 262 N CA 0.974 54.032 53.050 0.014 0.000 0.742 262 N CB -0.974 37.517 38.487 0.007 0.000 0.943 262 N HN 0.973 nan 8.380 nan 0.000 0.539 263 G N -1.274 107.567 108.800 0.069 0.000 2.583 263 G HA2 0.564 4.524 3.960 -0.001 0.000 0.280 263 G HA3 0.564 4.524 3.960 -0.001 0.000 0.280 263 G C -0.332 174.633 174.900 0.108 0.000 1.376 263 G CA -0.338 44.830 45.100 0.114 0.000 1.043 263 G HN 0.156 nan 8.290 nan 0.000 0.538 264 S N -0.397 115.381 115.700 0.131 0.000 2.499 264 S HA 0.452 4.921 4.470 -0.001 0.000 0.279 264 S C 0.254 174.889 174.600 0.058 0.000 1.219 264 S CA -0.438 57.810 58.200 0.080 0.000 1.062 264 S CB 1.034 64.249 63.200 0.025 0.000 0.978 264 S HN 0.357 nan 8.310 nan 0.000 0.489 265 L N 1.876 123.118 121.223 0.031 0.000 2.479 265 L HA 0.578 4.917 4.340 -0.001 0.000 0.249 265 L C 0.736 177.617 176.870 0.018 0.000 1.178 265 L CA -0.820 54.032 54.840 0.020 0.000 0.811 265 L CB 0.338 42.401 42.059 0.007 0.000 1.187 265 L HN 0.669 nan 8.230 nan 0.000 0.480 266 A N 0.031 122.855 122.820 0.007 0.000 2.304 266 A HA 0.287 4.607 4.320 -0.001 0.000 0.301 266 A C 0.674 178.256 177.584 -0.002 0.000 1.132 266 A CA -0.432 51.609 52.037 0.007 0.000 0.819 266 A CB 0.563 19.556 19.000 -0.012 0.000 1.094 266 A HN 0.877 nan 8.150 nan 0.000 0.492 267 E N 0.950 121.150 120.200 -0.000 0.000 2.008 267 E HA -0.123 4.227 4.350 -0.001 0.000 0.191 267 E C 0.898 177.491 176.600 -0.011 0.000 0.986 267 E CA 1.039 57.434 56.400 -0.008 0.000 0.807 267 E CB -0.101 29.593 29.700 -0.010 0.000 0.766 267 E HN 0.761 nan 8.360 nan 0.000 0.450 268 E N 1.423 121.616 120.200 -0.011 0.000 4.034 268 E HA -0.038 4.312 4.350 -0.001 0.000 0.567 268 E C 0.934 177.521 176.600 -0.021 0.000 0.339 268 E CA 0.674 57.065 56.400 -0.015 0.000 3.626 268 E CB -0.374 29.318 29.700 -0.014 0.000 2.218 268 E HN 0.318 nan 8.360 nan 0.000 0.331 269 E N 0.303 120.488 120.200 -0.026 0.000 2.405 269 E HA 0.473 4.823 4.350 -0.001 0.000 0.249 269 E C 0.122 176.697 176.600 -0.041 0.000 1.028 269 E CA -0.780 55.599 56.400 -0.035 0.000 0.897 269 E CB 0.645 30.323 29.700 -0.037 0.000 1.262 269 E HN 0.112 nan 8.360 nan 0.000 0.442 270 I N 0.843 121.381 120.570 -0.053 0.000 2.815 270 I HA -0.015 4.155 4.170 -0.001 0.000 0.291 270 I C -0.427 175.656 176.117 -0.057 0.000 1.209 270 I CA 0.142 61.405 61.300 -0.061 0.000 1.431 270 I CB 0.324 38.276 38.000 -0.080 0.000 1.351 270 I HN 0.208 nan 8.210 nan 0.000 0.585 271 V N 7.012 126.891 119.914 -0.059 0.000 2.638 271 V HA 0.447 4.567 4.120 -0.001 0.000 0.306 271 V C -0.158 175.909 176.094 -0.045 0.000 1.052 271 V CA -0.634 61.630 62.300 -0.061 0.000 0.885 271 V CB 1.930 33.702 31.823 -0.085 0.000 0.999 271 V HN 0.562 nan 8.190 nan 0.000 0.424 272 I N 2.355 122.930 120.570 0.008 0.000 2.441 272 I HA 0.814 4.983 4.170 -0.001 0.000 0.295 272 I C -0.513 175.732 176.117 0.213 0.000 0.994 272 I CA -0.612 60.750 61.300 0.104 0.000 1.144 272 I CB 1.748 39.850 38.000 0.170 0.000 1.314 272 I HN 0.547 nan 8.210 nan 0.000 0.445 273 R N 3.803 124.410 120.500 0.178 0.000 2.673 273 R HA 0.678 5.018 4.340 -0.001 0.000 0.281 273 R C -1.177 175.187 176.300 0.106 0.000 0.991 273 R CA -0.831 55.391 56.100 0.202 0.000 0.896 273 R CB 2.310 32.634 30.300 0.039 0.000 1.201 273 R HN 0.833 nan 8.270 nan 0.000 0.457 274 S N -0.078 115.529 115.700 -0.156 0.000 2.556 274 S HA 0.102 4.571 4.470 -0.001 0.000 0.271 274 S C 0.360 174.483 174.600 -0.796 0.000 1.135 274 S CA -0.712 57.072 58.200 -0.694 0.000 0.858 274 S CB 2.063 64.382 63.200 -1.469 0.000 1.114 274 S HN 0.818 nan 8.310 nan 0.000 0.468 275 E N 1.704 120.889 120.200 -1.692 0.000 2.204 275 E HA -0.036 4.313 4.350 -0.001 0.000 0.194 275 E C -0.051 176.172 176.600 -0.629 0.000 0.989 275 E CA 0.691 56.118 56.400 -1.622 0.000 0.824 275 E CB 0.140 28.902 29.700 -1.562 0.000 0.756 275 E HN 0.477 nan 8.360 nan 0.000 0.477 276 N N -1.149 117.233 118.700 -0.530 0.000 2.905 276 N HA 0.009 4.749 4.740 -0.001 0.000 0.255 276 N C -0.867 174.536 175.510 -0.177 0.000 1.199 276 N CA -0.316 52.594 53.050 -0.233 0.000 0.911 276 N CB -0.060 38.324 38.487 -0.173 0.000 1.550 276 N HN -0.071 nan 8.380 nan 0.000 0.599 277 F N 0.885 120.796 119.950 -0.065 0.000 2.325 277 F HA -0.019 4.507 4.527 -0.001 0.000 0.299 277 F C 2.278 178.179 175.800 0.168 0.000 1.090 277 F CA 1.048 59.075 58.000 0.045 0.000 1.392 277 F CB 0.125 39.033 39.000 -0.154 0.000 1.053 277 F HN 0.403 nan 8.300 nan 0.000 0.521 278 T N -0.946 113.755 114.554 0.245 0.000 2.821 278 T HA -0.172 4.178 4.350 -0.001 0.000 0.267 278 T C 1.023 175.783 174.700 0.099 0.000 1.046 278 T CA 0.753 62.960 62.100 0.178 0.000 1.139 278 T CB -0.394 68.531 68.868 0.096 0.000 0.871 278 T HN -0.015 nan 8.240 nan 0.000 0.454 279 N N 2.568 121.291 118.700 0.038 0.000 2.401 279 N HA 0.027 4.766 4.740 -0.001 0.000 0.255 279 N C 0.790 176.285 175.510 -0.025 0.000 1.110 279 N CA -0.197 52.841 53.050 -0.020 0.000 0.949 279 N CB 0.479 38.925 38.487 -0.070 0.000 1.110 279 N HN 0.347 nan 8.380 nan 0.000 0.490 280 N N 2.961 121.644 118.700 -0.029 0.000 2.494 280 N HA -0.093 4.646 4.740 -0.001 0.000 0.182 280 N C 0.853 176.324 175.510 -0.065 0.000 1.076 280 N CA 0.240 53.260 53.050 -0.049 0.000 0.908 280 N CB -0.002 38.436 38.487 -0.081 0.000 0.967 280 N HN 0.422 nan 8.380 nan 0.000 0.449 281 A N 0.247 123.025 122.820 -0.070 0.000 2.238 281 A HA 0.071 4.391 4.320 -0.001 0.000 0.208 281 A C 0.594 178.117 177.584 -0.102 0.000 1.177 281 A CA 0.228 52.220 52.037 -0.074 0.000 0.804 281 A CB 0.044 19.005 19.000 -0.064 0.000 0.823 281 A HN -0.024 nan 8.150 nan 0.000 0.482 282 K N 1.198 121.515 120.400 -0.137 0.000 2.159 282 K HA 0.383 4.703 4.320 -0.001 0.000 0.266 282 K C -0.440 176.039 176.600 -0.201 0.000 0.975 282 K CA -0.154 56.001 56.287 -0.219 0.000 0.865 282 K CB 1.224 33.521 32.500 -0.338 0.000 1.087 282 K HN 0.146 nan 8.250 nan 0.000 0.446 283 T N 2.823 117.267 114.554 -0.185 0.000 2.918 283 T HA 0.300 4.650 4.350 -0.001 0.000 0.302 283 T C 0.840 175.458 174.700 -0.137 0.000 1.045 283 T CA -0.200 61.837 62.100 -0.104 0.000 1.114 283 T CB 0.458 69.300 68.868 -0.043 0.000 0.965 283 T HN 0.309 nan 8.240 nan 0.000 0.540 284 I N 3.000 123.544 120.570 -0.043 0.000 2.321 284 I HA 0.342 4.511 4.170 -0.001 0.000 0.291 284 I C -0.044 176.109 176.117 0.060 0.000 0.998 284 I CA -0.544 60.739 61.300 -0.027 0.000 1.227 284 I CB 0.916 38.979 38.000 0.106 0.000 1.368 284 I HN 0.447 nan 8.210 nan 0.000 0.466 285 I N 7.227 127.856 120.570 0.098 0.000 2.297 285 I HA 0.212 4.381 4.170 -0.001 0.000 0.291 285 I C -0.196 175.947 176.117 0.043 0.000 1.033 285 I CA -0.612 60.736 61.300 0.079 0.000 1.253 285 I CB 1.187 39.236 38.000 0.081 0.000 1.396 285 I HN 0.212 nan 8.210 nan 0.000 0.476 286 V N 6.813 126.750 119.914 0.038 0.000 2.432 286 V HA 0.181 4.300 4.120 -0.001 0.000 0.275 286 V C 0.163 176.249 176.094 -0.012 0.000 1.043 286 V CA -0.435 61.874 62.300 0.015 0.000 0.925 286 V CB 1.290 33.123 31.823 0.017 0.000 0.985 286 V HN 0.724 nan 8.190 nan 0.000 0.466 287 Q N 5.061 124.836 119.800 -0.041 0.000 2.368 287 Q HA 0.509 4.849 4.340 -0.001 0.000 0.263 287 Q C -1.057 174.918 176.000 -0.041 0.000 1.009 287 Q CA -0.581 55.197 55.803 -0.043 0.000 0.818 287 Q CB 1.194 29.880 28.738 -0.086 0.000 1.239 287 Q HN 0.715 nan 8.270 nan 0.000 0.464 288 L N 3.211 124.416 121.223 -0.031 0.000 2.436 288 L HA 0.174 4.513 4.340 -0.001 0.000 0.265 288 L C 1.244 178.095 176.870 -0.031 0.000 1.168 288 L CA -0.387 54.426 54.840 -0.045 0.000 0.815 288 L CB 0.406 42.442 42.059 -0.039 0.000 1.109 288 L HN 0.764 nan 8.230 nan 0.000 0.462 289 N N 0.441 119.117 118.700 -0.040 0.000 2.203 289 N HA 0.050 4.789 4.740 -0.001 0.000 0.207 289 N C -0.286 175.208 175.510 -0.027 0.000 1.130 289 N CA -0.050 52.982 53.050 -0.029 0.000 0.861 289 N CB 0.751 39.218 38.487 -0.034 0.000 1.005 289 N HN 0.680 nan 8.380 nan 0.000 0.507 290 E N 0.120 120.301 120.200 -0.030 0.000 2.307 290 E HA 0.259 4.609 4.350 -0.001 0.000 0.280 290 E C -1.256 175.334 176.600 -0.016 0.000 0.900 290 E CA -0.327 56.058 56.400 -0.025 0.000 0.790 290 E CB 1.504 31.182 29.700 -0.036 0.000 1.261 290 E HN 0.008 nan 8.360 nan 0.000 0.405 291 S N 1.431 117.128 115.700 -0.006 0.000 2.572 291 S HA 0.211 4.681 4.470 -0.001 0.000 0.279 291 S C -0.316 174.290 174.600 0.009 0.000 1.341 291 S CA -0.380 57.821 58.200 0.002 0.000 1.043 291 S CB 0.938 64.136 63.200 -0.003 0.000 0.887 291 S HN 0.322 nan 8.310 nan 0.000 0.516 292 V N 3.858 123.788 119.914 0.027 0.000 2.376 292 V HA 0.266 4.385 4.120 -0.001 0.000 0.287 292 V C -0.117 175.972 176.094 -0.009 0.000 1.015 292 V CA -0.821 61.506 62.300 0.045 0.000 0.834 292 V CB 1.308 33.230 31.823 0.164 0.000 1.001 292 V HN 0.666 nan 8.190 nan 0.000 0.428 293 V N 6.187 126.088 119.914 -0.022 0.000 2.637 293 V HA 0.327 4.447 4.120 -0.001 0.000 0.296 293 V C 0.070 176.119 176.094 -0.076 0.000 1.046 293 V CA 0.048 62.318 62.300 -0.050 0.000 1.066 293 V CB 1.420 33.221 31.823 -0.036 0.000 0.968 293 V HN 0.785 nan 8.190 nan 0.000 0.483 294 I N 4.814 125.318 120.570 -0.110 0.000 2.439 294 I HA 0.498 4.667 4.170 -0.001 0.000 0.285 294 I C -0.837 175.211 176.117 -0.114 0.000 1.021 294 I CA -0.404 60.817 61.300 -0.132 0.000 1.091 294 I CB 1.272 39.152 38.000 -0.199 0.000 1.242 294 I HN 0.556 nan 8.210 nan 0.000 0.439 295 N N 6.748 125.401 118.700 -0.078 0.000 2.392 295 N HA 0.463 5.203 4.740 -0.001 0.000 0.283 295 N C -0.897 174.578 175.510 -0.059 0.000 1.003 295 N CA -0.291 52.719 53.050 -0.066 0.000 0.892 295 N CB 1.845 40.305 38.487 -0.044 0.000 1.193 295 N HN 0.534 nan 8.380 nan 0.000 0.487 296 c N -0.143 118.427 118.600 -0.051 0.000 2.484 296 c HA 0.843 5.413 4.570 -0.001 0.000 0.409 296 c C 0.827 174.904 174.090 -0.021 0.000 1.434 296 c CA -0.414 55.909 56.329 -0.010 0.000 1.913 296 c CB 1.714 44.278 42.510 0.090 0.000 2.028 296 c HN 0.723 nan 8.230 nan 0.000 0.516 297 T N -1.697 112.860 114.554 0.005 0.000 3.003 297 T HA 0.416 4.765 4.350 -0.001 0.000 0.354 297 T C 0.602 175.322 174.700 0.035 0.000 1.651 297 T CA 0.282 62.376 62.100 -0.011 0.000 1.103 297 T CB 0.643 69.432 68.868 -0.132 0.000 1.450 297 T HN 0.993 nan 8.240 nan 0.000 0.484 298 G N 1.601 110.432 108.800 0.052 0.000 2.586 298 G HA2 0.331 4.291 3.960 -0.001 0.000 0.215 298 G HA3 0.331 4.291 3.960 -0.001 0.000 0.215 298 G C 0.938 175.855 174.900 0.027 0.000 1.128 298 G CA 0.725 45.838 45.100 0.021 0.000 0.774 298 G HN 1.161 nan 8.290 nan 0.000 0.543 330 H N -2.123 117.012 119.070 0.108 0.000 3.139 330 H HA 0.407 4.963 4.556 -0.001 0.000 0.325 330 H C -1.564 173.833 175.328 0.115 0.000 1.146 330 H CA -0.800 55.310 56.048 0.103 0.000 1.351 330 H CB 0.454 30.256 29.762 0.067 0.000 2.005 330 H HN 0.086 nan 8.280 nan 0.000 0.517 331 c N 2.949 121.612 118.600 0.105 0.000 2.355 331 c HA 0.443 5.013 4.570 -0.001 0.000 0.332 331 c C 0.393 174.514 174.090 0.050 0.000 1.255 331 c CA -0.663 55.686 56.329 0.034 0.000 1.792 331 c CB 0.585 43.139 42.510 0.074 0.000 2.300 331 c HN 0.668 nan 8.230 nan 0.000 0.515 332 N N 1.605 120.316 118.700 0.019 0.000 2.508 332 N HA 0.748 5.488 4.740 -0.001 0.000 0.285 332 N C -0.959 174.532 175.510 -0.032 0.000 1.144 332 N CA -0.362 52.706 53.050 0.030 0.000 0.978 332 N CB 1.763 40.278 38.487 0.047 0.000 1.180 332 N HN 0.592 nan 8.380 nan 0.000 0.484 333 L N -0.028 121.170 121.223 -0.042 0.000 2.513 333 L HA 0.314 4.653 4.340 -0.001 0.000 0.261 333 L C -0.154 176.697 176.870 -0.033 0.000 0.945 333 L CA -0.474 54.318 54.840 -0.080 0.000 0.848 333 L CB 1.889 43.833 42.059 -0.192 0.000 1.334 333 L HN 0.505 nan 8.230 nan 0.000 0.407 334 S N 2.944 118.642 115.700 -0.004 0.000 2.573 334 S HA 0.168 4.637 4.470 -0.001 0.000 0.277 334 S C 0.914 175.547 174.600 0.054 0.000 1.346 334 S CA 0.674 58.890 58.200 0.026 0.000 1.034 334 S CB 0.577 63.796 63.200 0.032 0.000 0.879 334 S HN 0.878 nan 8.310 nan 0.000 0.528 335 K N 0.985 121.418 120.400 0.055 0.000 2.244 335 K HA 0.010 4.330 4.320 -0.001 0.000 0.200 335 K C 2.086 178.734 176.600 0.080 0.000 1.052 335 K CA 1.126 57.460 56.287 0.078 0.000 0.980 335 K CB -0.446 32.091 32.500 0.060 0.000 0.838 335 K HN 0.842 nan 8.250 nan 0.000 0.481 336 T N -1.189 113.396 114.554 0.052 0.000 2.942 336 T HA -0.051 4.298 4.350 -0.001 0.000 0.265 336 T C 1.885 176.594 174.700 0.014 0.000 1.062 336 T CA 0.428 62.547 62.100 0.033 0.000 1.139 336 T CB 0.070 68.952 68.868 0.024 0.000 0.883 336 T HN 0.045 nan 8.240 nan 0.000 0.468 337 Q N -0.106 119.714 119.800 0.032 0.000 2.020 337 Q HA -0.076 4.264 4.340 -0.001 0.000 0.202 337 Q C 1.963 177.975 176.000 0.020 0.000 0.982 337 Q CA 1.571 57.389 55.803 0.024 0.000 0.838 337 Q CB -0.538 28.230 28.738 0.050 0.000 0.899 337 Q HN 0.793 nan 8.270 nan 0.000 0.423 338 W N 1.349 122.570 121.300 -0.132 0.000 2.467 338 W HA -0.114 4.546 4.660 -0.001 0.000 0.275 338 W C 1.576 177.949 176.519 -0.242 0.000 1.239 338 W CA 1.094 58.318 57.345 -0.201 0.000 1.266 338 W CB 0.191 29.523 29.460 -0.214 0.000 1.112 338 W HN 0.325 nan 8.180 nan 0.000 0.576 339 E N 0.350 120.471 120.200 -0.132 0.000 2.107 339 E HA -0.205 4.144 4.350 -0.001 0.000 0.191 339 E C 1.794 178.221 176.600 -0.288 0.000 0.982 339 E CA 1.028 57.313 56.400 -0.192 0.000 0.809 339 E CB -0.177 29.538 29.700 0.024 0.000 0.756 339 E HN 0.102 nan 8.360 nan 0.000 0.459 340 N N 0.029 118.605 118.700 -0.206 0.000 2.188 340 N HA -0.101 4.639 4.740 -0.001 0.000 0.184 340 N C 1.763 177.072 175.510 -0.334 0.000 1.018 340 N CA 1.481 54.418 53.050 -0.189 0.000 0.858 340 N CB -0.501 37.918 38.487 -0.114 0.000 0.989 340 N HN 0.135 nan 8.380 nan 0.000 0.426 341 T N 2.141 116.407 114.554 -0.480 0.000 2.652 341 T HA -0.048 4.302 4.350 -0.001 0.000 0.267 341 T C 2.148 176.366 174.700 -0.803 0.000 1.039 341 T CA 0.787 62.503 62.100 -0.640 0.000 1.153 341 T CB -0.327 68.001 68.868 -0.900 0.000 0.863 341 T HN 0.146 nan 8.240 nan 0.000 0.428 342 L N 0.710 121.253 121.223 -1.132 0.000 2.083 342 L HA -0.109 4.230 4.340 -0.001 0.000 0.209 342 L C 2.813 179.078 176.870 -1.008 0.000 1.083 342 L CA 1.404 55.457 54.840 -1.312 0.000 0.752 342 L CB -0.521 40.457 42.059 -1.802 0.000 0.899 342 L HN 0.395 nan 8.230 nan 0.000 0.433 343 E N -0.303 119.473 120.200 -0.707 0.000 2.077 343 E HA -0.247 4.102 4.350 -0.001 0.000 0.193 343 E C 2.156 178.677 176.600 -0.132 0.000 0.989 343 E CA 1.113 57.381 56.400 -0.221 0.000 0.800 343 E CB 0.186 29.873 29.700 -0.021 0.000 0.746 343 E HN 0.439 nan 8.360 nan 0.000 0.452 344 Q N 0.173 119.853 119.800 -0.200 0.000 2.137 344 Q HA -0.022 4.318 4.340 -0.001 0.000 0.198 344 Q C 2.355 178.274 176.000 -0.135 0.000 0.960 344 Q CA 0.698 56.420 55.803 -0.135 0.000 0.847 344 Q CB -0.092 28.560 28.738 -0.144 0.000 0.915 344 Q HN 0.448 nan 8.270 nan 0.000 0.448 345 I N 0.824 121.268 120.570 -0.210 0.000 2.179 345 I HA -0.269 3.900 4.170 -0.001 0.000 0.242 345 I C 2.320 178.402 176.117 -0.058 0.000 1.088 345 I CA 1.107 62.318 61.300 -0.148 0.000 1.357 345 I CB -0.483 37.390 38.000 -0.211 0.000 1.051 345 I HN 0.057 nan 8.210 nan 0.000 0.409 346 A N 1.123 123.936 122.820 -0.011 0.000 1.917 346 A HA -0.219 4.100 4.320 -0.001 0.000 0.219 346 A C 2.309 179.923 177.584 0.050 0.000 1.182 346 A CA 1.685 53.765 52.037 0.071 0.000 0.633 346 A CB -0.913 18.246 19.000 0.266 0.000 0.819 346 A HN 0.405 nan 8.150 nan 0.000 0.448 347 I N -0.610 119.980 120.570 0.033 0.000 2.163 347 I HA -0.272 3.898 4.170 -0.001 0.000 0.243 347 I C 2.351 178.464 176.117 -0.007 0.000 1.085 347 I CA 1.434 62.748 61.300 0.023 0.000 1.347 347 I CB -0.227 37.777 38.000 0.005 0.000 1.044 347 I HN 0.190 nan 8.210 nan 0.000 0.408 348 K N 0.602 120.982 120.400 -0.034 0.000 2.147 348 K HA -0.079 4.241 4.320 -0.001 0.000 0.205 348 K C 2.084 178.645 176.600 -0.066 0.000 1.049 348 K CA 1.189 57.441 56.287 -0.059 0.000 0.936 348 K CB -0.423 32.039 32.500 -0.064 0.000 0.722 348 K HN 0.362 nan 8.250 nan 0.000 0.446 349 L N 0.851 122.059 121.223 -0.025 0.000 2.093 349 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 349 L C 2.318 179.278 176.870 0.150 0.000 1.085 349 L CA 1.283 56.163 54.840 0.066 0.000 0.755 349 L CB -0.224 41.809 42.059 -0.042 0.000 0.904 349 L HN 0.131 nan 8.230 nan 0.000 0.435 350 K N -0.108 120.346 120.400 0.089 0.000 2.148 350 K HA -0.154 4.166 4.320 -0.001 0.000 0.204 350 K C 1.761 178.368 176.600 0.011 0.000 1.050 350 K CA 1.019 57.361 56.287 0.092 0.000 0.942 350 K CB 0.001 32.541 32.500 0.066 0.000 0.724 350 K HN 0.346 nan 8.250 nan 0.000 0.446 351 E N 0.152 120.321 120.200 -0.052 0.000 2.478 351 E HA -0.112 4.238 4.350 -0.001 0.000 0.198 351 E C 1.752 178.223 176.600 -0.214 0.000 1.046 351 E CA 0.448 56.783 56.400 -0.107 0.000 0.870 351 E CB 0.328 29.964 29.700 -0.106 0.000 0.818 351 E HN 0.154 nan 8.360 nan 0.000 0.527 352 Q N -1.498 118.112 119.800 -0.317 0.000 2.353 352 Q HA 0.121 4.461 4.340 -0.001 0.000 0.240 352 Q C 0.767 176.354 176.000 -0.689 0.000 0.868 352 Q CA 0.425 55.826 55.803 -0.670 0.000 0.944 352 Q CB 0.643 28.680 28.738 -1.168 0.000 1.104 352 Q HN 0.298 nan 8.270 nan 0.000 0.531 353 F N -0.900 118.997 119.950 -0.089 0.000 2.752 353 F HA 0.433 4.959 4.527 -0.001 0.000 0.310 353 F C 0.854 176.644 175.800 -0.017 0.000 1.097 353 F CA 0.363 58.349 58.000 -0.024 0.000 1.238 353 F CB 1.730 40.762 39.000 0.053 0.000 1.061 353 F HN -0.021 nan 8.300 nan 0.000 0.591 354 G N 0.549 109.425 108.800 0.127 0.000 2.351 354 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.472 354 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.472 354 G C -0.726 174.212 174.900 0.064 0.000 1.570 354 G CA -0.847 44.298 45.100 0.074 0.000 0.921 354 G HN -0.065 nan 8.290 nan 0.000 0.674 355 N N 0.181 118.901 118.700 0.033 0.000 2.376 355 N HA -0.004 4.736 4.740 -0.001 0.000 0.177 355 N C 1.669 177.196 175.510 0.029 0.000 1.024 355 N CA 0.667 53.734 53.050 0.028 0.000 0.893 355 N CB 0.150 38.645 38.487 0.013 0.000 0.980 355 N HN 0.419 nan 8.380 nan 0.000 0.439 356 N N 0.371 119.086 118.700 0.026 0.000 2.322 356 N HA 0.042 4.782 4.740 -0.001 0.000 0.194 356 N C -0.435 175.088 175.510 0.022 0.000 1.126 356 N CA 0.296 53.357 53.050 0.018 0.000 0.845 356 N CB 0.452 38.945 38.487 0.011 0.000 0.976 356 N HN 0.265 nan 8.380 nan 0.000 0.475 357 K N 0.555 120.978 120.400 0.038 0.000 2.098 357 K HA 0.279 4.599 4.320 -0.001 0.000 0.261 357 K C -0.124 176.500 176.600 0.039 0.000 0.987 357 K CA -0.124 56.185 56.287 0.038 0.000 0.916 357 K CB 1.129 33.668 32.500 0.065 0.000 1.039 357 K HN -0.154 nan 8.250 nan 0.000 0.455 358 T N 2.593 117.158 114.554 0.018 0.000 2.799 358 T HA 0.360 4.709 4.350 -0.001 0.000 0.286 358 T C -0.158 174.566 174.700 0.039 0.000 0.973 358 T CA -0.559 61.549 62.100 0.014 0.000 1.035 358 T CB 0.464 69.322 68.868 -0.017 0.000 0.932 358 T HN 0.219 nan 8.240 nan 0.000 0.469 359 I N 3.805 124.421 120.570 0.077 0.000 2.377 359 I HA 0.496 4.665 4.170 -0.001 0.000 0.293 359 I C -0.234 175.933 176.117 0.082 0.000 0.987 359 I CA -0.436 60.938 61.300 0.123 0.000 1.185 359 I CB 1.147 39.221 38.000 0.123 0.000 1.341 359 I HN 0.549 nan 8.210 nan 0.000 0.455 360 I N 5.939 126.535 120.570 0.043 0.000 2.569 360 I HA 0.375 4.544 4.170 -0.001 0.000 0.290 360 I C -1.156 175.003 176.117 0.070 0.000 1.088 360 I CA -0.525 60.832 61.300 0.094 0.000 1.047 360 I CB 1.779 39.813 38.000 0.056 0.000 1.237 360 I HN 0.242 nan 8.210 nan 0.000 0.421 361 F N 4.126 124.342 119.950 0.443 0.000 2.420 361 F HA 0.476 5.003 4.527 -0.001 0.000 0.342 361 F C 0.287 176.294 175.800 0.345 0.000 1.113 361 F CA -0.438 57.818 58.000 0.426 0.000 1.059 361 F CB 1.219 40.499 39.000 0.467 0.000 1.128 361 F HN 0.385 nan 8.300 nan 0.000 0.475 362 N N 3.146 122.105 118.700 0.432 0.000 2.265 362 N HA 0.524 5.263 4.740 -0.001 0.000 0.300 362 N C -2.709 172.962 175.510 0.268 0.000 1.148 362 N CA -2.204 51.024 53.050 0.296 0.000 0.772 362 N CB 2.034 40.620 38.487 0.165 0.000 1.434 362 N HN 0.108 nan 8.380 nan 0.000 0.481 363 P HA 0.018 nan 4.420 nan 0.000 0.274 363 P C -0.268 177.078 177.300 0.077 0.000 1.264 363 P CA -0.140 63.071 63.100 0.184 0.000 0.795 363 P CB 0.427 32.236 31.700 0.181 0.000 1.064 364 S N -0.340 115.384 115.700 0.041 0.000 2.562 364 S HA 0.029 4.499 4.470 -0.001 0.000 0.281 364 S C 1.154 175.773 174.600 0.032 0.000 1.333 364 S CA -0.011 58.196 58.200 0.012 0.000 1.052 364 S CB -0.451 62.758 63.200 0.015 0.000 0.884 364 S HN 0.270 nan 8.310 nan 0.000 0.506 365 S N 2.827 118.537 115.700 0.018 0.000 2.607 365 S HA 0.373 4.842 4.470 -0.001 0.000 0.224 365 S C 0.741 175.354 174.600 0.023 0.000 0.969 365 S CA 0.473 58.685 58.200 0.019 0.000 0.927 365 S CB -0.718 62.485 63.200 0.005 0.000 0.772 365 S HN 1.259 nan 8.310 nan 0.000 0.533 366 G N -0.919 107.897 108.800 0.028 0.000 2.381 366 G HA2 0.458 4.418 3.960 -0.001 0.000 0.672 366 G HA3 0.458 4.418 3.960 -0.001 0.000 0.672 366 G C -0.319 174.600 174.900 0.032 0.000 1.324 366 G CA -0.542 44.578 45.100 0.033 0.000 0.975 366 G HN 0.968 nan 8.290 nan 0.000 0.593 367 G N -0.735 108.088 108.800 0.038 0.000 2.293 367 G HA2 0.471 4.431 3.960 -0.001 0.000 0.282 367 G HA3 0.471 4.431 3.960 -0.001 0.000 0.282 367 G C -0.950 173.982 174.900 0.053 0.000 1.299 367 G CA 0.306 45.429 45.100 0.039 0.000 1.018 367 G HN 1.182 nan 8.290 nan 0.000 0.478 368 D N 1.156 121.592 120.400 0.060 0.000 2.419 368 D HA 0.294 4.933 4.640 -0.001 0.000 0.236 368 D C -1.044 175.323 176.300 0.111 0.000 1.165 368 D CA -0.684 53.364 54.000 0.080 0.000 0.882 368 D CB 1.006 41.856 40.800 0.084 0.000 1.201 368 D HN 0.018 nan 8.370 nan 0.000 0.443 369 P HA -0.160 nan 4.420 nan 0.000 0.216 369 P C 0.860 178.328 177.300 0.279 0.000 1.153 369 P CA 1.418 64.651 63.100 0.222 0.000 0.858 369 P CB 0.303 32.139 31.700 0.227 0.000 0.789 370 E N -0.925 119.434 120.200 0.265 0.000 2.118 370 E HA -0.165 4.185 4.350 -0.001 0.000 0.195 370 E C 1.971 178.605 176.600 0.056 0.000 0.992 370 E CA 1.025 57.467 56.400 0.069 0.000 0.804 370 E CB -0.857 28.880 29.700 0.061 0.000 0.741 370 E HN 0.204 nan 8.360 nan 0.000 0.458 371 I N -0.010 120.608 120.570 0.080 0.000 2.233 371 I HA -0.154 4.015 4.170 -0.001 0.000 0.243 371 I C 2.150 178.306 176.117 0.065 0.000 1.093 371 I CA 0.842 62.176 61.300 0.057 0.000 1.380 371 I CB -0.889 37.140 38.000 0.049 0.000 1.067 371 I HN 0.012 nan 8.210 nan 0.000 0.413 372 V N 0.786 120.752 119.914 0.088 0.000 2.594 372 V HA -0.148 3.972 4.120 -0.001 0.000 0.253 372 V C 1.365 177.535 176.094 0.125 0.000 1.069 372 V CA 1.706 64.063 62.300 0.094 0.000 1.082 372 V CB -1.009 30.873 31.823 0.100 0.000 0.680 372 V HN 0.619 nan 8.190 nan 0.000 0.469 373 T N -3.052 111.593 114.554 0.152 0.000 2.940 373 T HA 0.423 4.773 4.350 -0.001 0.000 0.288 373 T C -0.394 174.425 174.700 0.198 0.000 1.045 373 T CA -0.630 61.585 62.100 0.191 0.000 1.018 373 T CB 1.622 70.629 68.868 0.231 0.000 1.151 373 T HN 0.259 nan 8.240 nan 0.000 0.529 374 H N 1.598 120.760 119.070 0.152 0.000 3.067 374 H HA 0.512 5.068 4.556 -0.001 0.000 0.265 374 H C -0.068 175.376 175.328 0.194 0.000 1.234 374 H CA -0.430 55.717 56.048 0.165 0.000 1.452 374 H CB -0.566 29.300 29.762 0.174 0.000 1.527 374 H HN 0.757 nan 8.280 nan 0.000 0.486 375 S N 4.876 120.515 115.700 -0.101 0.000 2.537 375 S HA 0.770 5.239 4.470 -0.001 0.000 0.301 375 S C -0.769 173.738 174.600 -0.154 0.000 1.092 375 S CA -0.675 57.314 58.200 -0.352 0.000 1.048 375 S CB 1.469 64.259 63.200 -0.683 0.000 1.053 375 S HN 0.567 nan 8.310 nan 0.000 0.501 376 F N -1.295 118.488 119.950 -0.279 0.000 2.773 376 F HA 0.589 5.116 4.527 -0.001 0.000 0.314 376 F C -1.361 174.394 175.800 -0.075 0.000 1.160 376 F CA -1.153 56.742 58.000 -0.175 0.000 0.920 376 F CB 1.061 39.922 39.000 -0.233 0.000 1.323 376 F HN 0.610 nan 8.300 nan 0.000 0.457 377 N N 1.030 119.748 118.700 0.029 0.000 2.417 377 N HA 0.456 5.196 4.740 -0.001 0.000 0.274 377 N C -1.979 173.544 175.510 0.022 0.000 0.987 377 N CA -0.072 52.895 53.050 -0.138 0.000 0.912 377 N CB 1.881 40.256 38.487 -0.186 0.000 1.177 377 N HN 0.894 nan 8.380 nan 0.000 0.490 378 c N 2.508 121.105 118.600 -0.004 0.000 2.364 378 c HA 0.628 5.198 4.570 -0.001 0.000 0.324 378 c C 1.342 175.448 174.090 0.027 0.000 1.234 378 c CA 0.642 56.973 56.329 0.003 0.000 1.417 378 c CB -0.334 42.087 42.510 -0.148 0.000 2.101 378 c HN 0.954 nan 8.230 nan 0.000 0.466 379 G N 3.407 112.191 108.800 -0.026 0.000 2.196 379 G HA2 0.019 3.979 3.960 -0.001 0.000 0.268 379 G HA3 0.019 3.979 3.960 -0.001 0.000 0.268 379 G C 1.216 176.063 174.900 -0.088 0.000 0.975 379 G CA 1.356 46.436 45.100 -0.033 0.000 0.648 379 G HN 2.568 nan 8.290 nan 0.000 0.538 380 G N -1.852 106.844 108.800 -0.173 0.000 2.201 380 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.212 380 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.212 380 G C -0.007 174.701 174.900 -0.320 0.000 0.994 380 G CA 0.696 45.620 45.100 -0.293 0.000 0.644 380 G HN 0.887 nan 8.290 nan 0.000 0.508 381 E N -0.228 119.872 120.200 -0.167 0.000 2.248 381 E HA 0.668 5.018 4.350 -0.001 0.000 0.272 381 E C -0.686 175.801 176.600 -0.189 0.000 1.008 381 E CA -0.754 55.586 56.400 -0.099 0.000 0.856 381 E CB 0.739 30.440 29.700 0.000 0.000 1.120 381 E HN 0.140 nan 8.360 nan 0.000 0.397 382 F N 1.513 121.456 119.950 -0.012 0.000 2.361 382 F HA 0.312 4.838 4.527 -0.001 0.000 0.364 382 F C -0.058 175.729 175.800 -0.021 0.000 1.120 382 F CA -0.598 57.412 58.000 0.016 0.000 1.102 382 F CB 0.385 39.453 39.000 0.114 0.000 1.183 382 F HN 0.212 nan 8.300 nan 0.000 0.476 383 F N 2.604 122.311 119.950 -0.405 0.000 2.397 383 F HA 0.475 5.001 4.527 -0.000 0.000 0.331 383 F C -0.661 174.923 175.800 -0.360 0.000 1.090 383 F CA -1.222 56.505 58.000 -0.456 0.000 1.065 383 F CB 0.915 39.277 39.000 -1.063 0.000 1.184 383 F HN 0.235 nan 8.300 nan 0.000 0.499 384 Y N 1.317 121.580 120.300 -0.061 0.000 2.327 384 Y HA 0.481 5.031 4.550 -0.001 0.000 0.325 384 Y C -0.542 175.404 175.900 0.076 0.000 0.999 384 Y CA -1.182 56.919 58.100 0.002 0.000 1.195 384 Y CB 1.511 39.980 38.460 0.015 0.000 1.132 384 Y HN 0.487 nan 8.280 nan 0.000 0.455 385 c N 2.705 121.452 118.600 0.245 0.000 2.493 385 c HA 0.399 4.969 4.570 -0.001 0.000 0.326 385 c C 0.225 174.460 174.090 0.241 0.000 1.200 385 c CA -1.249 55.235 56.329 0.259 0.000 1.739 385 c CB 1.413 44.115 42.510 0.320 0.000 2.300 385 c HN 0.772 nan 8.230 nan 0.000 0.500 386 N N 1.172 119.988 118.700 0.194 0.000 2.497 386 N HA 0.076 4.816 4.740 -0.001 0.000 0.268 386 N C 0.650 176.260 175.510 0.167 0.000 1.171 386 N CA 0.294 53.446 53.050 0.170 0.000 0.948 386 N CB 1.055 39.621 38.487 0.131 0.000 1.069 386 N HN 0.881 nan 8.380 nan 0.000 0.460 387 S N 0.776 116.597 115.700 0.202 0.000 2.650 387 S HA 0.070 4.539 4.470 -0.001 0.000 0.240 387 S C 1.304 176.045 174.600 0.235 0.000 1.007 387 S CA -0.431 57.895 58.200 0.209 0.000 0.984 387 S CB 0.176 63.605 63.200 0.382 0.000 0.910 387 S HN 0.481 nan 8.310 nan 0.000 0.509 388 T N 3.418 118.087 114.554 0.191 0.000 2.684 388 T HA -0.175 4.174 4.350 -0.001 0.000 0.267 388 T C 1.734 176.523 174.700 0.150 0.000 1.036 388 T CA 1.893 64.108 62.100 0.192 0.000 1.148 388 T CB -0.392 68.563 68.868 0.145 0.000 0.863 388 T HN 0.581 nan 8.240 nan 0.000 0.436 389 Q N 0.370 120.220 119.800 0.082 0.000 2.364 389 Q HA 0.059 4.398 4.340 -0.001 0.000 0.209 389 Q C 2.076 178.075 176.000 -0.003 0.000 0.977 389 Q CA 0.790 56.624 55.803 0.052 0.000 0.885 389 Q CB -0.315 28.436 28.738 0.021 0.000 0.941 389 Q HN 0.502 nan 8.270 nan 0.000 0.464 390 L N -1.461 119.689 121.223 -0.123 0.000 2.416 390 L HA 0.090 4.430 4.340 -0.001 0.000 0.216 390 L C 0.479 177.049 176.870 -0.500 0.000 1.098 390 L CA 0.343 54.945 54.840 -0.397 0.000 0.840 390 L CB 0.302 41.837 42.059 -0.874 0.000 0.981 390 L HN 0.138 nan 8.230 nan 0.000 0.462 391 F N -0.439 119.623 119.950 0.185 0.000 2.831 391 F HA 0.253 4.779 4.527 -0.001 0.000 0.355 391 F C 0.023 175.996 175.800 0.289 0.000 1.341 391 F CA -0.235 57.906 58.000 0.235 0.000 1.201 391 F CB 0.792 39.923 39.000 0.218 0.000 1.058 391 F HN -0.269 nan 8.300 nan 0.000 0.514 392 T N -0.112 114.669 114.554 0.377 0.000 3.077 392 T HA 0.201 4.551 4.350 -0.001 0.000 0.359 392 T C -1.624 173.321 174.700 0.408 0.000 1.108 392 T CA -0.432 61.873 62.100 0.341 0.000 1.170 392 T CB 0.541 69.547 68.868 0.230 0.000 1.045 392 T HN 0.351 nan 8.240 nan 0.000 0.505 393 W N 3.004 124.449 121.300 0.242 0.000 3.127 393 W HA 0.604 5.263 4.660 -0.001 0.000 0.330 393 W C -1.751 174.886 176.519 0.197 0.000 1.187 393 W CA -0.570 56.902 57.345 0.212 0.000 1.198 393 W CB 1.338 30.952 29.460 0.256 0.000 1.408 393 W HN 0.206 nan 8.180 nan 0.000 0.529 394 N N 4.209 122.554 118.700 -0.591 0.000 2.372 394 N HA 0.150 4.889 4.740 -0.001 0.000 0.291 394 N C -0.356 174.305 175.510 -1.416 0.000 1.024 394 N CA -0.188 52.468 53.050 -0.658 0.000 0.873 394 N CB 1.460 39.722 38.487 -0.376 0.000 1.206 394 N HN 0.586 nan 8.380 nan 0.000 0.486 413 N N 0.700 119.414 118.700 0.024 0.000 2.487 413 N HA 0.434 5.173 4.740 -0.001 0.000 0.292 413 N C -0.765 174.757 175.510 0.020 0.000 1.108 413 N CA -0.426 52.637 53.050 0.022 0.000 0.956 413 N CB 1.081 39.584 38.487 0.027 0.000 1.176 413 N HN 0.251 nan 8.380 nan 0.000 0.484 414 I N 2.220 122.794 120.570 0.008 0.000 2.388 414 I HA 0.135 4.304 4.170 -0.001 0.000 0.281 414 I C -0.282 175.832 176.117 -0.006 0.000 1.046 414 I CA -0.295 61.001 61.300 -0.006 0.000 1.187 414 I CB 1.146 39.121 38.000 -0.042 0.000 1.351 414 I HN 0.352 nan 8.210 nan 0.000 0.472 415 T N 7.170 121.739 114.554 0.025 0.000 2.856 415 T HA 0.551 4.900 4.350 -0.001 0.000 0.292 415 T C -0.035 174.702 174.700 0.062 0.000 0.980 415 T CA -0.243 61.899 62.100 0.069 0.000 1.091 415 T CB 0.947 69.860 68.868 0.074 0.000 0.936 415 T HN 0.279 nan 8.240 nan 0.000 0.503 416 L N 4.980 126.260 121.223 0.095 0.000 2.346 416 L HA 0.440 4.779 4.340 -0.001 0.000 0.276 416 L C -2.459 174.504 176.870 0.156 0.000 1.006 416 L CA -2.679 52.219 54.840 0.096 0.000 0.817 416 L CB 1.913 44.017 42.059 0.075 0.000 1.272 416 L HN 0.318 nan 8.230 nan 0.000 0.421 417 P HA 0.129 nan 4.420 nan 0.000 0.276 417 P C -1.028 176.370 177.300 0.163 0.000 1.264 417 P CA -0.183 63.002 63.100 0.142 0.000 0.769 417 P CB 0.423 32.183 31.700 0.101 0.000 0.840 418 c N 4.357 123.066 118.600 0.182 0.000 2.529 418 c HA 0.718 5.287 4.570 -0.001 0.000 0.329 418 c C 0.256 174.415 174.090 0.115 0.000 1.194 418 c CA -0.482 55.961 56.329 0.190 0.000 1.779 418 c CB 1.698 44.372 42.510 0.273 0.000 2.322 418 c HN 0.541 nan 8.230 nan 0.000 0.500 419 R N 1.408 121.958 120.500 0.083 0.000 2.621 419 R HA 0.676 5.015 4.340 -0.001 0.000 0.284 419 R C -1.762 174.492 176.300 -0.078 0.000 0.998 419 R CA -0.499 55.594 56.100 -0.012 0.000 0.895 419 R CB 1.098 31.386 30.300 -0.021 0.000 1.195 419 R HN 0.811 nan 8.270 nan 0.000 0.450 420 I N 4.099 124.560 120.570 -0.182 0.000 2.336 420 I HA 0.299 4.469 4.170 -0.001 0.000 0.292 420 I C -0.031 176.015 176.117 -0.119 0.000 0.991 420 I CA -0.503 60.656 61.300 -0.235 0.000 1.227 420 I CB 1.660 39.429 38.000 -0.385 0.000 1.366 420 I HN 0.432 nan 8.210 nan 0.000 0.466 421 K N 4.562 124.933 120.400 -0.048 0.000 2.166 421 K HA 0.400 4.719 4.320 -0.001 0.000 0.245 421 K C -0.153 176.466 176.600 0.032 0.000 0.967 421 K CA -0.586 55.646 56.287 -0.092 0.000 0.863 421 K CB 1.994 34.317 32.500 -0.294 0.000 1.107 421 K HN 0.398 nan 8.250 nan 0.000 0.436 422 Q N 0.318 120.126 119.800 0.015 0.000 2.423 422 Q HA 0.271 4.611 4.340 -0.001 0.000 0.231 422 Q C -0.171 175.872 176.000 0.072 0.000 0.894 422 Q CA 0.488 56.345 55.803 0.090 0.000 0.938 422 Q CB 0.635 29.408 28.738 0.059 0.000 1.079 422 Q HN 0.466 nan 8.270 nan 0.000 0.552 423 I N 2.313 122.878 120.570 -0.008 0.000 2.336 423 I HA 0.412 4.581 4.170 -0.001 0.000 0.292 423 I C -0.180 175.906 176.117 -0.052 0.000 0.991 423 I CA -0.859 60.423 61.300 -0.029 0.000 1.227 423 I CB 0.996 38.969 38.000 -0.044 0.000 1.366 423 I HN 0.106 nan 8.210 nan 0.000 0.466 424 I N 2.658 123.207 120.570 -0.035 0.000 3.263 424 I HA 0.537 4.706 4.170 -0.001 0.000 0.314 424 I C -1.396 174.733 176.117 0.020 0.000 1.269 424 I CA -1.042 60.252 61.300 -0.009 0.000 0.942 424 I CB 2.261 40.201 38.000 -0.100 0.000 1.305 424 I HN 0.287 nan 8.210 nan 0.000 0.474 425 N N 3.014 121.757 118.700 0.072 0.000 2.479 425 N HA 0.478 5.218 4.740 -0.001 0.000 0.285 425 N C -0.749 174.818 175.510 0.096 0.000 1.075 425 N CA -0.324 52.770 53.050 0.072 0.000 0.967 425 N CB 1.577 40.118 38.487 0.090 0.000 1.137 425 N HN 0.594 nan 8.380 nan 0.000 0.472 426 M N 1.313 120.958 119.600 0.076 0.000 2.241 426 M HA 0.133 4.613 4.480 -0.001 0.000 0.335 426 M C 1.426 177.798 176.300 0.120 0.000 1.122 426 M CA -0.186 55.164 55.300 0.082 0.000 1.164 426 M CB 1.070 33.666 32.600 -0.006 0.000 1.459 426 M HN 0.702 nan 8.290 nan 0.000 0.461 427 W N 0.449 121.788 121.300 0.065 0.000 2.808 427 W HA 0.094 4.753 4.660 -0.001 0.000 0.266 427 W C 0.776 177.309 176.519 0.023 0.000 1.247 427 W CA 0.123 57.484 57.345 0.027 0.000 1.440 427 W CB -0.402 29.050 29.460 -0.014 0.000 1.040 427 W HN 0.596 nan 8.180 nan 0.000 0.606 428 Q N 1.880 121.159 119.800 -0.869 0.000 2.369 428 Q HA -0.049 4.290 4.340 -0.001 0.000 0.206 428 Q C -0.055 175.778 176.000 -0.279 0.000 0.963 428 Q CA 1.546 56.851 55.803 -0.830 0.000 0.894 428 Q CB 0.069 28.213 28.738 -0.990 0.000 0.965 428 Q HN 0.605 nan 8.270 nan 0.000 0.475 429 E N -3.300 116.805 120.200 -0.159 0.000 2.398 429 E HA 0.308 4.658 4.350 -0.001 0.000 0.280 429 E C -1.343 175.243 176.600 -0.023 0.000 1.122 429 E CA -0.845 55.520 56.400 -0.059 0.000 0.873 429 E CB 0.690 30.345 29.700 -0.076 0.000 1.294 429 E HN -0.213 nan 8.360 nan 0.000 0.435 430 V N 1.045 120.959 119.914 -0.001 0.000 2.529 430 V HA 0.564 4.683 4.120 -0.001 0.000 0.292 430 V C 0.781 176.872 176.094 -0.004 0.000 1.028 430 V CA 1.436 63.741 62.300 0.008 0.000 1.074 430 V CB -0.127 31.703 31.823 0.012 0.000 0.958 430 V HN 0.932 nan 8.190 nan 0.000 0.481 431 G N 4.772 113.572 108.800 0.001 0.000 2.350 431 G HA2 0.266 4.226 3.960 -0.001 0.000 0.304 431 G HA3 0.266 4.226 3.960 -0.001 0.000 0.304 431 G C -1.492 173.405 174.900 -0.005 0.000 1.421 431 G CA -1.011 44.083 45.100 -0.009 0.000 0.934 431 G HN 0.542 nan 8.290 nan 0.000 0.632 432 K N -0.521 119.868 120.400 -0.017 0.000 2.208 432 K HA 0.864 5.183 4.320 -0.001 0.000 0.247 432 K C -0.153 176.416 176.600 -0.051 0.000 0.953 432 K CA -0.330 55.945 56.287 -0.021 0.000 0.837 432 K CB 2.255 34.743 32.500 -0.021 0.000 1.131 432 K HN 1.123 nan 8.250 nan 0.000 0.431 433 A N 1.860 124.639 122.820 -0.070 0.000 2.587 433 A HA 0.627 4.946 4.320 -0.001 0.000 0.293 433 A C -1.630 175.843 177.584 -0.186 0.000 1.087 433 A CA -0.745 51.191 52.037 -0.168 0.000 0.692 433 A CB 1.671 20.520 19.000 -0.251 0.000 1.291 433 A HN 0.730 nan 8.150 nan 0.000 0.407 434 M N 2.069 121.516 119.600 -0.255 0.000 2.134 434 M HA 0.592 5.071 4.480 -0.001 0.000 0.310 434 M C -1.982 174.169 176.300 -0.249 0.000 0.966 434 M CA -0.375 54.832 55.300 -0.155 0.000 0.922 434 M CB 0.800 33.346 32.600 -0.090 0.000 1.537 434 M HN 0.740 nan 8.290 nan 0.000 0.424 435 Y N 2.093 122.409 120.300 0.026 0.000 2.432 435 Y HA 0.677 5.227 4.550 -0.001 0.000 0.322 435 Y C 0.773 176.712 175.900 0.065 0.000 1.246 435 Y CA -0.436 57.717 58.100 0.089 0.000 1.268 435 Y CB 1.152 39.739 38.460 0.212 0.000 1.276 435 Y HN 0.754 nan 8.280 nan 0.000 0.499 436 A N 2.412 125.361 122.820 0.216 0.000 2.448 436 A HA 0.364 4.684 4.320 -0.001 0.000 0.239 436 A C -2.464 175.191 177.584 0.117 0.000 1.080 436 A CA -1.167 50.943 52.037 0.121 0.000 0.779 436 A CB -0.635 18.423 19.000 0.095 0.000 1.026 436 A HN 0.489 nan 8.150 nan 0.000 0.499 437 P HA 0.323 nan 4.420 nan 0.000 0.274 437 P C -2.464 174.859 177.300 0.038 0.000 1.231 437 P CA -1.000 62.129 63.100 0.047 0.000 0.790 437 P CB -0.196 31.519 31.700 0.026 0.000 0.951 438 P HA -0.026 nan 4.420 nan 0.000 0.264 438 P C 0.938 178.244 177.300 0.010 0.000 1.183 438 P CA 0.262 63.367 63.100 0.009 0.000 0.763 438 P CB 0.148 31.840 31.700 -0.014 0.000 0.807 439 I N 1.177 121.754 120.570 0.011 0.000 2.086 439 I HA -0.156 4.014 4.170 -0.001 0.000 0.233 439 I C 2.191 178.312 176.117 0.007 0.000 1.060 439 I CA 0.941 62.247 61.300 0.009 0.000 1.326 439 I CB -0.601 37.404 38.000 0.007 0.000 1.067 439 I HN 0.115 nan 8.210 nan 0.000 0.398 440 R N 2.211 122.715 120.500 0.007 0.000 2.213 440 R HA 0.306 4.646 4.340 -0.001 0.000 0.198 440 R C 0.425 176.728 176.300 0.006 0.000 1.047 440 R CA 1.483 57.587 56.100 0.007 0.000 0.951 440 R CB -1.050 29.256 30.300 0.011 0.000 0.730 440 R HN 0.798 nan 8.270 nan 0.000 0.493 441 G N -1.571 107.233 108.800 0.007 0.000 2.343 441 G HA2 0.226 4.185 3.960 -0.001 0.000 0.298 441 G HA3 0.226 4.185 3.960 -0.001 0.000 0.298 441 G C -1.628 173.277 174.900 0.010 0.000 1.644 441 G CA -0.157 44.945 45.100 0.003 0.000 0.958 441 G HN 0.631 nan 8.290 nan 0.000 0.702 442 Q N -0.113 119.692 119.800 0.008 0.000 2.432 442 Q HA -0.174 4.166 4.340 -0.001 0.000 0.349 442 Q C -0.208 175.814 176.000 0.037 0.000 1.441 442 Q CA 0.394 56.209 55.803 0.021 0.000 0.926 442 Q CB -0.927 27.825 28.738 0.024 0.000 1.124 442 Q HN 0.844 nan 8.270 nan 0.000 0.331 443 I N 3.161 123.759 120.570 0.047 0.000 2.322 443 I HA 0.292 4.462 4.170 -0.001 0.000 0.292 443 I C 0.987 177.225 176.117 0.201 0.000 1.060 443 I CA 0.383 61.749 61.300 0.111 0.000 1.309 443 I CB 0.438 38.500 38.000 0.103 0.000 1.415 443 I HN 0.426 nan 8.210 nan 0.000 0.492 444 R N 4.824 125.407 120.500 0.138 0.000 2.546 444 R HA 0.620 4.959 4.340 -0.001 0.000 0.266 444 R C -1.052 175.300 176.300 0.087 0.000 1.086 444 R CA -0.207 55.955 56.100 0.102 0.000 1.160 444 R CB 1.334 31.661 30.300 0.044 0.000 1.138 444 R HN 0.774 nan 8.270 nan 0.000 0.567 445 c N 0.976 119.580 118.600 0.005 0.000 3.094 445 c HA 0.342 4.911 4.570 -0.001 0.000 0.414 445 c C -1.274 172.757 174.090 -0.098 0.000 0.993 445 c CA -0.403 55.874 56.329 -0.086 0.000 1.217 445 c CB 1.150 43.504 42.510 -0.260 0.000 1.603 445 c HN 0.783 nan 8.230 nan 0.000 0.564 446 S N 3.802 119.446 115.700 -0.093 0.000 2.552 446 S HA 0.919 5.388 4.470 -0.001 0.000 0.314 446 S C -0.571 173.961 174.600 -0.113 0.000 1.099 446 S CA -0.150 57.996 58.200 -0.090 0.000 1.070 446 S CB 1.072 64.238 63.200 -0.057 0.000 0.998 446 S HN 0.923 nan 8.310 nan 0.000 0.474 447 S N 3.967 119.583 115.700 -0.140 0.000 2.564 447 S HA 0.529 4.999 4.470 -0.001 0.000 0.274 447 S C -1.330 173.199 174.600 -0.119 0.000 1.124 447 S CA -1.027 57.085 58.200 -0.147 0.000 0.869 447 S CB 1.399 64.452 63.200 -0.245 0.000 1.105 447 S HN 0.719 nan 8.310 nan 0.000 0.472 448 N N 1.701 120.350 118.700 -0.086 0.000 2.444 448 N HA 0.425 5.165 4.740 -0.001 0.000 0.262 448 N C -0.887 174.589 175.510 -0.057 0.000 0.974 448 N CA -0.305 52.710 53.050 -0.058 0.000 0.933 448 N CB 0.913 39.383 38.487 -0.029 0.000 1.137 448 N HN 0.549 nan 8.380 nan 0.000 0.498 449 I N 1.845 122.380 120.570 -0.058 0.000 2.505 449 I HA -0.009 4.161 4.170 -0.001 0.000 0.287 449 I C 1.548 177.673 176.117 0.013 0.000 1.104 449 I CA 0.290 61.568 61.300 -0.038 0.000 1.387 449 I CB 0.407 38.394 38.000 -0.023 0.000 1.404 449 I HN 0.534 nan 8.210 nan 0.000 0.528 450 T N 0.931 115.494 114.554 0.014 0.000 3.003 450 T HA 0.448 4.798 4.350 -0.001 0.000 0.261 450 T C 0.529 175.245 174.700 0.027 0.000 1.003 450 T CA -0.010 62.105 62.100 0.023 0.000 0.917 450 T CB 0.651 69.538 68.868 0.032 0.000 1.084 450 T HN 0.725 nan 8.240 nan 0.000 0.522 451 G N 0.562 109.384 108.800 0.036 0.000 2.548 451 G HA2 0.595 4.554 3.960 -0.001 0.000 0.301 451 G HA3 0.595 4.554 3.960 -0.001 0.000 0.301 451 G C -2.559 172.377 174.900 0.061 0.000 1.349 451 G CA -0.884 44.237 45.100 0.036 0.000 0.792 451 G HN 0.242 nan 8.290 nan 0.000 0.481 452 L N -1.152 120.110 121.223 0.063 0.000 2.479 452 L HA 0.661 5.000 4.340 -0.001 0.000 0.255 452 L C -0.706 176.205 176.870 0.068 0.000 1.026 452 L CA -0.493 54.406 54.840 0.098 0.000 0.842 452 L CB 2.175 44.339 42.059 0.175 0.000 1.444 452 L HN 0.492 nan 8.230 nan 0.000 0.409 453 L N 2.646 123.901 121.223 0.055 0.000 2.319 453 L HA 0.671 5.011 4.340 -0.001 0.000 0.281 453 L C -1.082 175.804 176.870 0.025 0.000 1.005 453 L CA -0.303 54.555 54.840 0.031 0.000 0.828 453 L CB 1.369 43.428 42.059 0.000 0.000 1.227 453 L HN 0.379 nan 8.230 nan 0.000 0.415 454 L N 2.417 123.679 121.223 0.066 0.000 2.333 454 L HA 0.743 5.083 4.340 -0.001 0.000 0.263 454 L C -0.027 176.914 176.870 0.117 0.000 1.014 454 L CA -0.597 54.308 54.840 0.107 0.000 0.820 454 L CB 2.650 44.840 42.059 0.219 0.000 1.352 454 L HN 0.559 nan 8.230 nan 0.000 0.421 455 T N -1.435 113.192 114.554 0.123 0.000 2.907 455 T HA 0.574 4.923 4.350 -0.001 0.000 0.292 455 T C -0.734 174.009 174.700 0.072 0.000 1.043 455 T CA -0.914 61.230 62.100 0.072 0.000 1.003 455 T CB 2.363 71.231 68.868 -0.001 0.000 1.084 455 T HN 0.618 nan 8.240 nan 0.000 0.483 456 R N 1.322 121.794 120.500 -0.047 0.000 2.393 456 R HA 0.329 4.668 4.340 -0.001 0.000 0.310 456 R C -0.978 175.152 176.300 -0.283 0.000 0.968 456 R CA -0.606 55.280 56.100 -0.357 0.000 0.867 456 R CB 0.687 30.706 30.300 -0.468 0.000 1.124 456 R HN 0.674 nan 8.270 nan 0.000 0.450 457 D N 2.985 123.194 120.400 -0.319 0.000 2.434 457 D HA 0.037 4.677 4.640 -0.001 0.000 0.252 457 D C 0.136 176.314 176.300 -0.202 0.000 1.185 457 D CA 0.645 54.521 54.000 -0.208 0.000 0.886 457 D CB 1.166 41.854 40.800 -0.187 0.000 1.148 457 D HN 0.698 nan 8.370 nan 0.000 0.483 458 G N 1.267 109.984 108.800 -0.138 0.000 2.406 458 G HA2 0.466 4.426 3.960 -0.001 0.000 0.251 458 G HA3 0.466 4.426 3.960 -0.001 0.000 0.251 458 G C 0.214 175.051 174.900 -0.105 0.000 1.271 458 G CA -0.465 44.566 45.100 -0.115 0.000 0.859 458 G HN 0.486 nan 8.290 nan 0.000 0.540 459 G N 1.689 110.427 108.800 -0.103 0.000 2.413 459 G HA2 0.359 4.318 3.960 -0.001 0.000 0.285 459 G HA3 0.359 4.318 3.960 -0.001 0.000 0.285 459 G C 0.272 175.131 174.900 -0.069 0.000 1.337 459 G CA -0.520 44.529 45.100 -0.086 0.000 1.324 459 G HN 0.554 nan 8.290 nan 0.000 0.611 460 K N 1.341 121.711 120.400 -0.051 0.000 2.360 460 K HA -0.019 4.301 4.320 -0.001 0.000 0.201 460 K C 0.783 177.359 176.600 -0.040 0.000 1.046 460 K CA 0.309 56.573 56.287 -0.039 0.000 0.945 460 K CB 0.088 32.569 32.500 -0.030 0.000 0.750 460 K HN 0.583 nan 8.250 nan 0.000 0.464 461 D N 1.880 122.252 120.400 -0.048 0.000 2.455 461 D HA -0.078 4.562 4.640 -0.001 0.000 0.265 461 D C -0.317 175.954 176.300 -0.048 0.000 1.284 461 D CA 0.649 54.621 54.000 -0.047 0.000 0.944 461 D CB 0.346 41.113 40.800 -0.054 0.000 1.121 461 D HN 0.232 nan 8.370 nan 0.000 0.525 462 T N 0.278 114.810 114.554 -0.036 0.000 2.855 462 T HA 0.253 4.602 4.350 -0.001 0.000 0.290 462 T C 0.558 175.238 174.700 -0.033 0.000 0.941 462 T CA -0.918 61.163 62.100 -0.032 0.000 1.030 462 T CB -0.238 68.617 68.868 -0.022 0.000 0.935 462 T HN 0.311 nan 8.240 nan 0.000 0.564 463 N N 1.387 120.062 118.700 -0.041 0.000 2.167 463 N HA 0.292 5.031 4.740 -0.001 0.000 0.234 463 N C 1.339 176.826 175.510 -0.038 0.000 1.312 463 N CA -0.271 52.756 53.050 -0.039 0.000 0.861 463 N CB 0.075 38.534 38.487 -0.047 0.000 1.217 463 N HN 0.777 nan 8.380 nan 0.000 0.504 464 G N -0.074 108.705 108.800 -0.035 0.000 2.244 464 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.274 464 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.274 464 G C 0.041 174.921 174.900 -0.033 0.000 1.002 464 G CA 1.168 46.253 45.100 -0.025 0.000 0.740 464 G HN 0.823 nan 8.290 nan 0.000 0.516 465 T N -1.027 113.491 114.554 -0.059 0.000 2.886 465 T HA 0.601 4.951 4.350 -0.001 0.000 0.292 465 T C -1.143 173.470 174.700 -0.145 0.000 1.012 465 T CA -0.608 61.448 62.100 -0.073 0.000 0.982 465 T CB 1.880 70.710 68.868 -0.063 0.000 1.018 465 T HN 0.102 nan 8.240 nan 0.000 0.451 466 E N 4.104 124.193 120.200 -0.185 0.000 2.210 466 E HA 0.481 4.831 4.350 -0.001 0.000 0.266 466 E C -0.434 175.866 176.600 -0.501 0.000 0.883 466 E CA -0.591 55.551 56.400 -0.430 0.000 0.761 466 E CB 2.192 31.537 29.700 -0.592 0.000 1.156 466 E HN 0.688 nan 8.360 nan 0.000 0.412 467 I N 2.152 122.355 120.570 -0.612 0.000 2.460 467 I HA 0.454 4.624 4.170 -0.001 0.000 0.298 467 I C -0.491 175.211 176.117 -0.691 0.000 0.989 467 I CA -0.805 60.242 61.300 -0.421 0.000 1.173 467 I CB 0.738 38.613 38.000 -0.208 0.000 1.338 467 I HN 0.279 nan 8.210 nan 0.000 0.456 468 F N 3.565 123.444 119.950 -0.118 0.000 2.556 468 F HA 0.629 5.155 4.527 -0.001 0.000 0.314 468 F C 0.001 175.855 175.800 0.090 0.000 1.106 468 F CA -0.706 57.275 58.000 -0.031 0.000 0.911 468 F CB 1.709 40.687 39.000 -0.036 0.000 1.190 468 F HN 0.268 nan 8.300 nan 0.000 0.448 469 R N 1.457 122.071 120.500 0.190 0.000 2.888 469 R HA 0.583 4.922 4.340 -0.001 0.000 0.266 469 R C -2.954 173.276 176.300 -0.117 0.000 1.020 469 R CA -2.279 53.845 56.100 0.040 0.000 0.963 469 R CB 1.685 31.987 30.300 0.002 0.000 1.197 469 R HN 0.228 nan 8.270 nan 0.000 0.481 470 P HA 0.106 nan 4.420 nan 0.000 0.271 470 P C -0.519 176.666 177.300 -0.191 0.000 1.220 470 P CA 0.086 62.876 63.100 -0.517 0.000 0.768 470 P CB 1.091 32.304 31.700 -0.811 0.000 0.848 471 G N 1.346 110.080 108.800 -0.109 0.000 3.135 471 G HA2 0.761 4.720 3.960 -0.001 0.000 0.159 471 G HA3 0.761 4.720 3.960 -0.001 0.000 0.159 471 G C -0.114 174.764 174.900 -0.036 0.000 1.244 471 G CA -0.584 44.485 45.100 -0.052 0.000 0.965 471 G HN 0.789 nan 8.290 nan 0.000 0.599 472 G N -3.178 105.603 108.800 -0.032 0.000 2.498 472 G HA2 0.468 4.428 3.960 -0.001 0.000 0.651 472 G HA3 0.468 4.428 3.960 -0.001 0.000 0.651 472 G C 0.670 175.548 174.900 -0.037 0.000 1.284 472 G CA 0.733 45.808 45.100 -0.042 0.000 0.950 472 G HN 2.460 nan 8.290 nan 0.000 0.511 473 G N -1.139 107.630 108.800 -0.051 0.000 3.180 473 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.197 473 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.197 473 G C 0.046 174.930 174.900 -0.026 0.000 1.149 473 G CA 0.999 46.087 45.100 -0.019 0.000 0.847 473 G HN 1.367 nan 8.290 nan 0.000 0.469 474 D N 2.177 122.536 120.400 -0.068 0.000 2.441 474 D HA 0.415 5.055 4.640 -0.001 0.000 0.221 474 D C 1.907 178.053 176.300 -0.257 0.000 1.156 474 D CA -0.517 53.422 54.000 -0.100 0.000 0.896 474 D CB 0.603 41.345 40.800 -0.097 0.000 1.028 474 D HN 0.066 nan 8.370 nan 0.000 0.509 475 M N 2.485 121.902 119.600 -0.305 0.000 2.617 475 M HA -0.121 4.358 4.480 -0.001 0.000 0.258 475 M C 1.672 177.226 176.300 -1.243 0.000 1.067 475 M CA 0.832 55.672 55.300 -0.767 0.000 1.057 475 M CB -0.609 31.557 32.600 -0.724 0.000 1.397 475 M HN 0.326 nan 8.290 nan 0.000 0.499 476 R N 0.224 120.273 120.500 -0.752 0.000 2.075 476 R HA -0.117 4.223 4.340 -0.001 0.000 0.232 476 R C 1.614 177.710 176.300 -0.339 0.000 1.126 476 R CA 1.156 56.923 56.100 -0.555 0.000 0.963 476 R CB -0.177 29.927 30.300 -0.327 0.000 0.858 476 R HN 0.387 nan 8.270 nan 0.000 0.435 477 D N 0.368 120.615 120.400 -0.254 0.000 2.182 477 D HA -0.145 4.494 4.640 -0.001 0.000 0.201 477 D C 1.432 177.640 176.300 -0.154 0.000 0.986 477 D CA 0.923 54.864 54.000 -0.099 0.000 0.847 477 D CB -0.283 40.495 40.800 -0.037 0.000 0.942 477 D HN 0.259 nan 8.370 nan 0.000 0.467 478 N N 0.104 118.572 118.700 -0.387 0.000 2.084 478 N HA -0.143 4.597 4.740 -0.001 0.000 0.190 478 N C 1.970 177.474 175.510 -0.011 0.000 1.030 478 N CA 0.910 53.741 53.050 -0.365 0.000 0.849 478 N CB -0.285 37.693 38.487 -0.849 0.000 1.012 478 N HN 0.455 nan 8.380 nan 0.000 0.423 479 W N 1.551 122.867 121.300 0.026 0.000 2.425 479 W HA 0.037 4.697 4.660 -0.001 0.000 0.277 479 W C 2.466 179.019 176.519 0.056 0.000 1.231 479 W CA -0.468 56.908 57.345 0.052 0.000 1.248 479 W CB -0.063 29.427 29.460 0.050 0.000 1.117 479 W HN 0.004 nan 8.180 nan 0.000 0.568 480 R N 0.888 121.508 120.500 0.199 0.000 2.062 480 R HA -0.145 4.195 4.340 -0.001 0.000 0.231 480 R C 2.396 178.778 176.300 0.136 0.000 1.136 480 R CA 1.920 58.075 56.100 0.092 0.000 0.948 480 R CB -1.279 28.988 30.300 -0.055 0.000 0.845 480 R HN 0.184 nan 8.270 nan 0.000 0.430 481 S N 0.871 116.642 115.700 0.118 0.000 2.440 481 S HA -0.143 4.326 4.470 -0.001 0.000 0.240 481 S C 1.557 176.362 174.600 0.342 0.000 1.014 481 S CA 1.162 59.460 58.200 0.162 0.000 0.980 481 S CB -0.061 63.195 63.200 0.093 0.000 0.775 481 S HN 0.248 nan 8.310 nan 0.000 0.499 482 E N 0.927 121.321 120.200 0.322 0.000 2.251 482 E HA 0.281 4.631 4.350 -0.001 0.000 0.194 482 E C 1.481 178.285 176.600 0.342 0.000 0.964 482 E CA 0.435 57.054 56.400 0.364 0.000 0.868 482 E CB -0.049 29.875 29.700 0.374 0.000 0.828 482 E HN 0.568 nan 8.360 nan 0.000 0.481 483 L N 1.359 122.753 121.223 0.286 0.000 2.741 483 L HA 0.120 4.459 4.340 -0.001 0.000 0.237 483 L C 1.649 178.582 176.870 0.105 0.000 1.178 483 L CA -0.221 54.793 54.840 0.291 0.000 0.973 483 L CB -0.317 41.884 42.059 0.237 0.000 1.255 483 L HN 0.116 nan 8.230 nan 0.000 0.498 484 Y N 0.875 121.181 120.300 0.011 0.000 2.403 484 Y HA -0.157 4.392 4.550 -0.001 0.000 0.291 484 Y C 1.850 177.757 175.900 0.011 0.000 1.143 484 Y CA 0.790 58.849 58.100 -0.069 0.000 1.257 484 Y CB -0.570 37.793 38.460 -0.160 0.000 0.984 484 Y HN 0.227 nan 8.280 nan 0.000 0.550 485 K N -0.847 119.123 120.400 -0.718 0.000 2.493 485 K HA 0.230 4.549 4.320 -0.001 0.000 0.207 485 K C -1.276 175.057 176.600 -0.446 0.000 1.033 485 K CA -0.340 55.592 56.287 -0.592 0.000 1.161 485 K CB -0.395 31.550 32.500 -0.925 0.000 0.873 485 K HN 0.339 nan 8.250 nan 0.000 0.491 486 Y N 1.164 121.528 120.300 0.106 0.000 2.468 486 Y HA 0.416 4.965 4.550 -0.001 0.000 0.342 486 Y C -0.468 175.549 175.900 0.196 0.000 1.021 486 Y CA -1.209 56.986 58.100 0.159 0.000 1.079 486 Y CB 2.301 40.794 38.460 0.055 0.000 1.226 486 Y HN -0.087 nan 8.280 nan 0.000 0.460 487 K N 2.011 122.576 120.400 0.274 0.000 2.589 487 K HA 0.427 4.747 4.320 -0.001 0.000 0.253 487 K C -2.223 174.369 176.600 -0.013 0.000 0.974 487 K CA -0.624 55.663 56.287 -0.001 0.000 0.835 487 K CB 2.078 34.317 32.500 -0.435 0.000 1.272 487 K HN 0.543 nan 8.250 nan 0.000 0.444 488 V N 5.373 125.278 119.914 -0.014 0.000 2.461 488 V HA 0.565 4.685 4.120 -0.001 0.000 0.275 488 V C -0.900 175.209 176.094 0.025 0.000 1.047 488 V CA -0.098 62.204 62.300 0.003 0.000 0.955 488 V CB 1.272 33.074 31.823 -0.036 0.000 0.988 488 V HN 0.550 nan 8.190 nan 0.000 0.471 489 V N 6.565 126.525 119.914 0.076 0.000 3.040 489 V HA 0.564 4.683 4.120 -0.001 0.000 0.312 489 V C -0.271 175.928 176.094 0.175 0.000 1.115 489 V CA -1.101 61.252 62.300 0.088 0.000 0.998 489 V CB 2.264 34.086 31.823 -0.002 0.000 1.042 489 V HN 1.041 nan 8.190 nan 0.000 0.433 490 K N 3.855 124.326 120.400 0.118 0.000 2.270 490 K HA 0.435 4.754 4.320 -0.001 0.000 0.276 490 K C -0.462 176.065 176.600 -0.121 0.000 1.023 490 K CA -0.423 55.814 56.287 -0.083 0.000 0.955 490 K CB 0.679 33.108 32.500 -0.117 0.000 0.975 490 K HN 0.670 nan 8.250 nan 0.000 0.471 491 I N 5.604 126.049 120.570 -0.208 0.000 2.421 491 I HA -0.010 4.159 4.170 -0.001 0.000 0.291 491 I C 0.604 176.651 176.117 -0.118 0.000 1.089 491 I CA 0.362 61.585 61.300 -0.128 0.000 1.354 491 I CB 0.118 38.041 38.000 -0.128 0.000 1.413 491 I HN 0.721 nan 8.210 nan 0.000 0.513 492 E N 0.000 120.156 120.200 -0.074 0.000 2.725 492 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 492 E CA 0.000 56.365 56.400 -0.059 0.000 0.976 492 E CB 0.000 29.670 29.700 -0.049 0.000 0.812 492 E HN 0.000 nan 8.360 nan 0.000 0.440