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 1fy9_1_A DATA FIRST_RESID 184 DATA SEQUENCE GLVPRGSEGM QFDRGYLSPY FINKPETGEV ELESPFILLV DKKISNIREL DATA SEQUENCE LPVLEAVAKA GKPLLIIAED VEGEALATLV VNTMRGIVKV AAVKAPGFGD DATA SEQUENCE RRKAMLQDIA TLTGGTVISE ELGMKLEKAT LEDLGQAKRV VITKDTTTII DATA SEQUENCE DGVGEEAAIQ GRVAQIRQQI EEATSDYDRE KLQERVAKLA GGV 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 184 G HA2 0.000 nan 3.960 nan 0.000 0.244 184 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 184 G C 0.000 174.899 174.900 -0.002 0.000 0.946 184 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 185 L N 0.221 121.443 121.223 -0.002 0.000 2.416 185 L HA 0.769 5.110 4.340 0.001 0.000 0.272 185 L C 1.181 178.050 176.870 -0.002 0.000 1.161 185 L CA -0.355 54.483 54.840 -0.002 0.000 0.845 185 L CB 0.781 42.839 42.059 -0.002 0.000 1.119 185 L HN 1.976 nan 8.230 nan 0.000 0.464 186 V N 3.651 123.564 119.914 -0.002 0.000 2.432 186 V HA 0.572 4.693 4.120 0.001 0.000 0.271 186 V C -0.767 175.326 176.094 -0.002 0.000 1.046 186 V CA -0.727 61.571 62.300 -0.002 0.000 0.945 186 V CB 1.001 32.822 31.823 -0.002 0.000 0.992 186 V HN 0.918 nan 8.190 nan 0.000 0.471 187 P HA 0.342 nan 4.420 nan 0.000 0.253 187 P C 0.109 177.408 177.300 -0.002 0.000 1.508 187 P CA 0.451 63.550 63.100 -0.002 0.000 0.883 187 P CB -0.166 31.533 31.700 -0.001 0.000 1.519 188 R N -0.909 119.590 120.500 -0.002 0.000 3.003 188 R HA 0.755 5.096 4.340 0.001 0.000 0.251 188 R C 0.597 176.895 176.300 -0.002 0.000 1.265 188 R CA -0.074 56.024 56.100 -0.002 0.000 1.026 188 R CB -0.119 30.179 30.300 -0.003 0.000 1.307 188 R HN 0.122 nan 8.270 nan 0.000 0.475 189 G N -0.687 108.112 108.800 -0.002 0.000 3.365 189 G HA2 0.416 4.377 3.960 0.001 0.000 0.185 189 G HA3 0.416 4.377 3.960 0.001 0.000 0.185 189 G C -0.278 174.621 174.900 -0.002 0.000 1.565 189 G CA 0.352 45.451 45.100 -0.002 0.000 0.984 189 G HN 0.680 nan 8.290 nan 0.000 0.604 190 S N 1.150 116.849 115.700 -0.002 0.000 2.415 190 S HA 0.240 4.710 4.470 0.001 0.000 0.313 190 S C 0.921 175.519 174.600 -0.003 0.000 1.067 190 S CA -0.425 57.775 58.200 -0.001 0.000 1.099 190 S CB 1.146 64.346 63.200 -0.000 0.000 0.991 190 S HN 0.461 nan 8.310 nan 0.000 0.491 191 E N 2.214 122.412 120.200 -0.003 0.000 2.152 191 E HA 0.120 4.471 4.350 0.001 0.000 0.192 191 E C 1.178 177.773 176.600 -0.008 0.000 0.983 191 E CA 0.463 56.860 56.400 -0.006 0.000 0.818 191 E CB -0.000 29.695 29.700 -0.007 0.000 0.758 191 E HN 0.843 nan 8.360 nan 0.000 0.467 192 G N 1.175 109.973 108.800 -0.003 0.000 2.428 192 G HA2 -0.121 3.840 3.960 0.001 0.000 0.681 192 G HA3 -0.121 3.840 3.960 0.001 0.000 0.681 192 G C -0.663 174.241 174.900 0.006 0.000 1.340 192 G CA -0.306 44.793 45.100 -0.001 0.000 0.915 192 G HN 0.078 nan 8.290 nan 0.000 0.645 193 M N 1.428 121.042 119.600 0.023 0.000 2.194 193 M HA 0.517 4.998 4.480 0.001 0.000 0.347 193 M C 0.139 176.465 176.300 0.043 0.000 1.439 193 M CA -0.096 55.237 55.300 0.054 0.000 1.131 193 M CB 0.554 33.209 32.600 0.091 0.000 1.733 193 M HN 0.674 nan 8.290 nan 0.000 0.467 194 Q N 5.804 125.626 119.800 0.037 0.000 2.312 194 Q HA 0.650 4.991 4.340 0.001 0.000 0.263 194 Q C -1.906 174.138 176.000 0.073 0.000 0.995 194 Q CA -0.744 55.040 55.803 -0.031 0.000 0.853 194 Q CB 1.496 30.212 28.738 -0.037 0.000 1.300 194 Q HN 0.707 nan 8.270 nan 0.000 0.448 195 F N 0.036 119.981 119.950 -0.009 0.000 2.613 195 F HA 0.477 5.005 4.527 0.002 0.000 0.310 195 F C -0.832 174.962 175.800 -0.009 0.000 1.085 195 F CA -1.210 56.784 58.000 -0.010 0.000 0.945 195 F CB 1.277 40.271 39.000 -0.010 0.000 1.298 195 F HN 0.335 nan 8.300 nan 0.000 0.455 196 D N 3.354 123.877 120.400 0.204 0.000 2.713 196 D HA 0.175 4.816 4.640 0.001 0.000 0.229 196 D C -0.317 176.064 176.300 0.135 0.000 1.136 196 D CA 0.142 54.199 54.000 0.095 0.000 1.010 196 D CB 0.026 40.868 40.800 0.070 0.000 1.084 196 D HN 0.278 nan 8.370 nan 0.000 0.495 197 R N 0.338 120.925 120.500 0.144 0.000 2.538 197 R HA 0.536 4.876 4.340 0.001 0.000 0.292 197 R C 0.337 176.639 176.300 0.004 0.000 1.008 197 R CA -0.737 55.455 56.100 0.154 0.000 0.896 197 R CB 2.013 32.526 30.300 0.354 0.000 1.187 197 R HN 0.181 nan 8.270 nan 0.000 0.440 198 G N 1.118 109.885 108.800 -0.054 0.000 2.613 198 G HA2 0.430 4.391 3.960 0.001 0.000 0.303 198 G HA3 0.430 4.391 3.960 0.001 0.000 0.303 198 G C -0.708 174.145 174.900 -0.079 0.000 1.312 198 G CA -0.588 44.404 45.100 -0.180 0.000 1.036 198 G HN 0.451 nan 8.290 nan 0.000 0.513 199 Y N -1.097 119.253 120.300 0.083 0.000 2.702 199 Y HA 0.285 4.836 4.550 0.002 0.000 0.336 199 Y C 1.032 177.023 175.900 0.152 0.000 1.235 199 Y CA -0.929 57.271 58.100 0.167 0.000 1.492 199 Y CB 0.345 38.925 38.460 0.200 0.000 1.308 199 Y HN 0.170 nan 8.280 nan 0.000 0.589 200 L N 2.281 123.772 121.223 0.448 0.000 2.591 200 L HA 0.160 4.501 4.340 0.001 0.000 0.228 200 L C 0.592 177.555 176.870 0.155 0.000 1.133 200 L CA 0.602 55.611 54.840 0.282 0.000 0.880 200 L CB -0.121 42.102 42.059 0.274 0.000 1.033 200 L HN 0.798 nan 8.230 nan 0.000 0.450 201 S N -0.941 114.792 115.700 0.056 0.000 2.548 201 S HA 0.339 4.810 4.470 0.001 0.000 0.278 201 S C -2.346 171.978 174.600 -0.460 0.000 1.150 201 S CA -0.871 57.147 58.200 -0.303 0.000 0.907 201 S CB 1.718 64.506 63.200 -0.686 0.000 1.108 201 S HN -0.188 nan 8.310 nan 0.000 0.459 202 P HA 0.056 nan 4.420 nan 0.000 0.237 202 P C 0.401 177.336 177.300 -0.609 0.000 1.178 202 P CA 0.518 63.205 63.100 -0.689 0.000 0.766 202 P CB -0.228 31.160 31.700 -0.520 0.000 0.876 203 Y N -1.834 118.217 120.300 -0.415 0.000 2.529 203 Y HA 0.131 4.682 4.550 0.002 0.000 0.290 203 Y C 1.544 177.318 175.900 -0.209 0.000 1.177 203 Y CA 0.150 58.069 58.100 -0.301 0.000 1.305 203 Y CB -0.886 37.413 38.460 -0.268 0.000 1.047 203 Y HN -0.137 nan 8.280 nan 0.000 0.522 204 F N -0.767 119.147 119.950 -0.061 0.000 2.749 204 F HA 0.211 4.738 4.527 0.000 0.000 0.300 204 F C 0.867 176.601 175.800 -0.109 0.000 1.103 204 F CA -1.129 56.840 58.000 -0.052 0.000 1.342 204 F CB -0.618 38.370 39.000 -0.021 0.000 1.098 204 F HN -0.177 nan 8.300 nan 0.000 0.586 205 I N 1.865 122.384 120.570 -0.085 0.000 2.769 205 I HA -0.168 4.002 4.170 0.001 0.000 0.285 205 I C 1.616 177.731 176.117 -0.002 0.000 1.173 205 I CA 0.388 61.624 61.300 -0.106 0.000 1.389 205 I CB 0.089 37.965 38.000 -0.206 0.000 1.404 205 I HN 0.184 nan 8.210 nan 0.000 0.544 206 N N 5.375 124.089 118.700 0.023 0.000 2.409 206 N HA 0.005 4.746 4.740 0.001 0.000 0.174 206 N C 0.483 176.004 175.510 0.019 0.000 1.037 206 N CA 0.547 53.616 53.050 0.030 0.000 0.898 206 N CB 0.399 38.906 38.487 0.034 0.000 1.010 206 N HN 0.602 nan 8.380 nan 0.000 0.445 207 K N 1.881 122.291 120.400 0.017 0.000 2.575 207 K HA 0.333 4.654 4.320 0.001 0.000 0.236 207 K C -2.183 174.424 176.600 0.012 0.000 0.976 207 K CA -1.482 54.814 56.287 0.015 0.000 0.985 207 K CB 1.266 33.777 32.500 0.019 0.000 1.198 207 K HN 0.032 nan 8.250 nan 0.000 0.464 208 P HA -0.222 nan 4.420 nan 0.000 0.219 208 P C 0.581 177.886 177.300 0.007 0.000 1.150 208 P CA 1.162 64.264 63.100 0.003 0.000 0.814 208 P CB 0.362 32.064 31.700 0.003 0.000 0.787 209 E N -0.063 120.143 120.200 0.009 0.000 2.153 209 E HA -0.115 4.236 4.350 0.001 0.000 0.194 209 E C 1.714 178.322 176.600 0.014 0.000 0.988 209 E CA 1.921 58.327 56.400 0.010 0.000 0.811 209 E CB -0.632 29.073 29.700 0.008 0.000 0.746 209 E HN 0.436 nan 8.360 nan 0.000 0.466 210 T N -3.744 110.821 114.554 0.019 0.000 3.001 210 T HA 0.336 4.687 4.350 0.001 0.000 0.251 210 T C 1.471 176.196 174.700 0.042 0.000 1.040 210 T CA 0.311 62.426 62.100 0.026 0.000 0.985 210 T CB 0.886 69.769 68.868 0.024 0.000 1.011 210 T HN 0.254 nan 8.240 nan 0.000 0.509 211 G N 1.248 110.074 108.800 0.044 0.000 2.147 211 G HA2 -0.204 3.757 3.960 0.001 0.000 0.244 211 G HA3 -0.204 3.757 3.960 0.001 0.000 0.244 211 G C -0.304 174.681 174.900 0.142 0.000 1.005 211 G CA 0.197 45.341 45.100 0.073 0.000 0.713 211 G HN 0.666 nan 8.290 nan 0.000 0.515 212 E N -1.367 118.893 120.200 0.100 0.000 2.243 212 E HA 0.683 5.033 4.350 0.001 0.000 0.260 212 E C -0.125 176.533 176.600 0.096 0.000 0.985 212 E CA -0.955 55.521 56.400 0.127 0.000 0.858 212 E CB 2.170 31.914 29.700 0.073 0.000 1.210 212 E HN 0.178 nan 8.360 nan 0.000 0.411 213 V N 0.975 120.961 119.914 0.120 0.000 2.448 213 V HA 0.335 4.456 4.120 0.001 0.000 0.295 213 V C -0.592 175.532 176.094 0.050 0.000 1.025 213 V CA -0.605 61.748 62.300 0.090 0.000 0.859 213 V CB 1.388 33.291 31.823 0.132 0.000 0.988 213 V HN 0.649 nan 8.190 nan 0.000 0.431 214 E N 4.585 124.803 120.200 0.029 0.000 2.267 214 E HA 0.536 4.887 4.350 0.001 0.000 0.248 214 E C -1.481 175.119 176.600 0.001 0.000 0.899 214 E CA -0.482 55.925 56.400 0.012 0.000 0.764 214 E CB 1.103 30.808 29.700 0.009 0.000 1.227 214 E HN 0.686 nan 8.360 nan 0.000 0.421 215 L N 3.462 124.680 121.223 -0.008 0.000 2.282 215 L HA 0.443 4.784 4.340 0.001 0.000 0.288 215 L C 0.181 177.035 176.870 -0.027 0.000 1.033 215 L CA -0.808 54.020 54.840 -0.020 0.000 0.807 215 L CB 1.287 43.330 42.059 -0.026 0.000 1.209 215 L HN 0.390 nan 8.230 nan 0.000 0.423 216 E N 1.995 122.174 120.200 -0.034 0.000 2.134 216 E HA 0.207 4.558 4.350 0.001 0.000 0.278 216 E C -0.161 176.400 176.600 -0.065 0.000 0.959 216 E CA -0.242 56.134 56.400 -0.041 0.000 0.783 216 E CB 1.649 31.329 29.700 -0.035 0.000 1.095 216 E HN 0.619 nan 8.360 nan 0.000 0.399 217 S N 2.336 117.994 115.700 -0.070 0.000 3.484 217 S HA -0.132 4.339 4.470 0.001 0.000 0.384 217 S C -2.150 172.356 174.600 -0.156 0.000 0.932 217 S CA 0.194 58.331 58.200 -0.104 0.000 1.293 217 S CB -1.339 61.792 63.200 -0.116 0.000 0.919 217 S HN 0.412 nan 8.310 nan 0.000 0.540 218 P HA 0.566 nan 4.420 nan 0.000 0.284 218 P C -0.118 177.136 177.300 -0.077 0.000 1.258 218 P CA -0.710 62.328 63.100 -0.103 0.000 0.824 218 P CB 0.561 32.242 31.700 -0.032 0.000 1.038 219 F N 1.093 121.037 119.950 -0.009 0.000 2.382 219 F HA 0.348 4.876 4.527 0.001 0.000 0.331 219 F C 0.969 176.765 175.800 -0.006 0.000 1.121 219 F CA -0.138 57.858 58.000 -0.006 0.000 1.183 219 F CB 0.311 39.307 39.000 -0.008 0.000 1.207 219 F HN 0.075 nan 8.300 nan 0.000 0.555 220 I N 4.273 124.980 120.570 0.228 0.000 2.439 220 I HA 0.238 4.409 4.170 0.001 0.000 0.285 220 I C -1.264 174.897 176.117 0.074 0.000 1.021 220 I CA -0.856 60.516 61.300 0.119 0.000 1.091 220 I CB 1.753 39.811 38.000 0.097 0.000 1.242 220 I HN 0.238 nan 8.210 nan 0.000 0.439 221 L N 8.148 129.400 121.223 0.049 0.000 2.264 221 L HA 0.512 4.853 4.340 0.001 0.000 0.289 221 L C -1.138 175.743 176.870 0.018 0.000 1.044 221 L CA -0.205 54.645 54.840 0.017 0.000 0.807 221 L CB 0.794 42.856 42.059 0.004 0.000 1.192 221 L HN 0.354 nan 8.230 nan 0.000 0.425 222 L N 7.126 128.353 121.223 0.007 0.000 2.298 222 L HA 0.568 4.909 4.340 0.001 0.000 0.284 222 L C -0.488 176.378 176.870 -0.006 0.000 1.013 222 L CA -0.458 54.382 54.840 0.001 0.000 0.824 222 L CB 1.327 43.382 42.059 -0.006 0.000 1.221 222 L HN 0.338 nan 8.230 nan 0.000 0.418 223 V N 1.973 121.885 119.914 -0.003 0.000 2.588 223 V HA 0.425 4.546 4.120 0.001 0.000 0.304 223 V C 0.993 177.085 176.094 -0.004 0.000 1.042 223 V CA -0.049 62.250 62.300 -0.002 0.000 0.877 223 V CB 1.565 33.391 31.823 0.005 0.000 0.996 223 V HN 0.887 nan 8.190 nan 0.000 0.425 224 D N 4.327 124.724 120.400 -0.005 0.000 2.077 224 D HA -0.119 4.522 4.640 0.001 0.000 0.196 224 D C 1.015 177.318 176.300 0.005 0.000 0.986 224 D CA 1.757 55.755 54.000 -0.004 0.000 0.829 224 D CB -0.032 40.766 40.800 -0.004 0.000 0.983 224 D HN 0.738 nan 8.370 nan 0.000 0.453 225 K N 0.296 120.701 120.400 0.008 0.000 2.118 225 K HA 0.304 4.624 4.320 0.001 0.000 0.240 225 K C 0.192 176.803 176.600 0.019 0.000 1.035 225 K CA -0.606 55.689 56.287 0.013 0.000 0.899 225 K CB 0.660 33.167 32.500 0.011 0.000 1.085 225 K HN 0.381 nan 8.250 nan 0.000 0.498 226 K N 0.638 121.052 120.400 0.022 0.000 2.154 226 K HA 0.308 4.628 4.320 0.001 0.000 0.264 226 K C -0.459 176.158 176.600 0.028 0.000 1.008 226 K CA -0.610 55.695 56.287 0.029 0.000 0.937 226 K CB 0.578 33.097 32.500 0.031 0.000 1.002 226 K HN 0.459 nan 8.250 nan 0.000 0.469 227 I N 2.377 122.968 120.570 0.036 0.000 2.307 227 I HA 0.057 4.228 4.170 0.001 0.000 0.289 227 I C 0.077 176.218 176.117 0.040 0.000 1.021 227 I CA -0.204 61.117 61.300 0.035 0.000 1.224 227 I CB 1.478 39.501 38.000 0.039 0.000 1.376 227 I HN 0.763 nan 8.210 nan 0.000 0.470 228 S N 3.193 118.913 115.700 0.033 0.000 3.039 228 S HA 0.162 4.633 4.470 0.001 0.000 0.251 228 S C 0.591 175.209 174.600 0.030 0.000 1.064 228 S CA -0.222 57.997 58.200 0.033 0.000 0.822 228 S CB 0.147 63.363 63.200 0.026 0.000 0.802 228 S HN 0.577 nan 8.310 nan 0.000 0.519 229 N N 1.873 120.587 118.700 0.024 0.000 2.518 229 N HA 0.219 4.960 4.740 0.001 0.000 0.266 229 N C 0.349 175.873 175.510 0.022 0.000 1.196 229 N CA -0.183 52.880 53.050 0.020 0.000 0.947 229 N CB 0.572 39.069 38.487 0.016 0.000 1.098 229 N HN 0.053 nan 8.380 nan 0.000 0.450 230 I N 2.355 122.938 120.570 0.022 0.000 3.059 230 I HA -0.041 4.130 4.170 0.001 0.000 0.270 230 I C 2.385 178.512 176.117 0.017 0.000 1.238 230 I CA 0.811 62.124 61.300 0.023 0.000 1.478 230 I CB -0.501 37.513 38.000 0.024 0.000 1.097 230 I HN 0.594 nan 8.210 nan 0.000 0.455 231 R N 1.021 121.529 120.500 0.014 0.000 2.120 231 R HA -0.145 4.196 4.340 0.001 0.000 0.234 231 R C 1.807 178.112 176.300 0.008 0.000 1.123 231 R CA 1.752 57.858 56.100 0.010 0.000 0.975 231 R CB -1.465 28.840 30.300 0.008 0.000 0.866 231 R HN 0.775 nan 8.270 nan 0.000 0.446 232 E N -0.458 119.747 120.200 0.009 0.000 2.122 232 E HA -0.046 4.304 4.350 0.001 0.000 0.190 232 E C 1.851 178.454 176.600 0.005 0.000 0.977 232 E CA 0.749 57.152 56.400 0.006 0.000 0.820 232 E CB -0.189 29.515 29.700 0.007 0.000 0.770 232 E HN 0.319 nan 8.360 nan 0.000 0.462 233 L N 1.355 122.584 121.223 0.011 0.000 2.291 233 L HA 0.042 4.383 4.340 0.001 0.000 0.214 233 L C 2.186 179.060 176.870 0.007 0.000 1.120 233 L CA 0.971 55.817 54.840 0.011 0.000 0.799 233 L CB -0.534 41.539 42.059 0.022 0.000 0.925 233 L HN 0.185 nan 8.230 nan 0.000 0.446 234 L N -0.123 121.105 121.223 0.008 0.000 1.963 234 L HA -0.251 4.090 4.340 0.001 0.000 0.220 234 L C -0.059 176.811 176.870 -0.000 0.000 1.076 234 L CA 1.890 56.734 54.840 0.007 0.000 0.772 234 L CB -1.910 40.154 42.059 0.007 0.000 0.892 234 L HN 0.198 nan 8.230 nan 0.000 0.435 235 P HA -0.223 nan 4.420 nan 0.000 0.217 235 P C 1.801 179.087 177.300 -0.023 0.000 1.162 235 P CA 2.353 65.445 63.100 -0.013 0.000 0.901 235 P CB -0.232 31.459 31.700 -0.015 0.000 0.793 236 V N -3.602 116.296 119.914 -0.028 0.000 2.453 236 V HA -0.161 3.959 4.120 0.001 0.000 0.247 236 V C 2.276 178.350 176.094 -0.033 0.000 1.048 236 V CA 1.463 63.734 62.300 -0.047 0.000 1.049 236 V CB -1.760 30.031 31.823 -0.054 0.000 0.672 236 V HN 0.022 nan 8.190 nan 0.000 0.457 237 L N 1.007 122.223 121.223 -0.011 0.000 2.046 237 L HA -0.183 4.158 4.340 0.001 0.000 0.208 237 L C 3.108 179.984 176.870 0.011 0.000 1.077 237 L CA 2.635 57.479 54.840 0.006 0.000 0.747 237 L CB -0.450 41.617 42.059 0.015 0.000 0.896 237 L HN 0.601 nan 8.230 nan 0.000 0.432 238 E N -0.118 120.085 120.200 0.005 0.000 2.107 238 E HA -0.166 4.185 4.350 0.001 0.000 0.191 238 E C 2.129 178.735 176.600 0.009 0.000 0.982 238 E CA 1.029 57.434 56.400 0.009 0.000 0.809 238 E CB -0.294 29.409 29.700 0.006 0.000 0.756 238 E HN 0.444 nan 8.360 nan 0.000 0.459 239 A N 1.711 124.527 122.820 -0.006 0.000 1.933 239 A HA -0.102 4.219 4.320 0.001 0.000 0.218 239 A C 2.529 180.120 177.584 0.011 0.000 1.175 239 A CA 1.259 53.288 52.037 -0.013 0.000 0.628 239 A CB -0.704 18.266 19.000 -0.050 0.000 0.814 239 A HN 0.167 nan 8.150 nan 0.000 0.444 240 V N -0.294 119.630 119.914 0.017 0.000 2.358 240 V HA -0.200 3.921 4.120 0.001 0.000 0.246 240 V C 3.041 179.200 176.094 0.108 0.000 1.047 240 V CA 1.765 64.124 62.300 0.099 0.000 1.035 240 V CB -1.128 30.752 31.823 0.096 0.000 0.658 240 V HN 0.607 nan 8.190 nan 0.000 0.452 241 A N -0.306 122.551 122.820 0.062 0.000 1.902 241 A HA -0.277 4.044 4.320 0.001 0.000 0.217 241 A C 2.339 179.952 177.584 0.048 0.000 1.181 241 A CA 2.249 54.316 52.037 0.050 0.000 0.623 241 A CB -0.470 18.551 19.000 0.034 0.000 0.818 241 A HN 0.509 nan 8.150 nan 0.000 0.443 242 K N -0.499 119.928 120.400 0.046 0.000 2.057 242 K HA -0.038 4.283 4.320 0.001 0.000 0.206 242 K C 2.130 178.764 176.600 0.057 0.000 1.050 242 K CA 1.064 57.376 56.287 0.041 0.000 0.935 242 K CB -0.282 32.236 32.500 0.031 0.000 0.715 242 K HN 0.384 nan 8.250 nan 0.000 0.439 243 A N 0.103 122.978 122.820 0.093 0.000 1.969 243 A HA 0.023 4.343 4.320 0.001 0.000 0.218 243 A C 1.628 179.261 177.584 0.082 0.000 1.169 243 A CA 1.616 53.728 52.037 0.125 0.000 0.635 243 A CB -0.678 18.484 19.000 0.271 0.000 0.810 243 A HN 0.583 nan 8.150 nan 0.000 0.445 244 G N -3.218 105.624 108.800 0.071 0.000 2.157 244 G HA2 0.115 4.076 3.960 0.001 0.000 0.248 244 G HA3 0.115 4.076 3.960 0.001 0.000 0.248 244 G C 0.287 175.189 174.900 0.003 0.000 0.979 244 G CA 1.218 46.337 45.100 0.031 0.000 0.650 244 G HN 1.368 nan 8.290 nan 0.000 0.529 245 K N 0.316 120.716 120.400 -0.000 0.000 2.123 245 K HA 0.871 5.192 4.320 0.001 0.000 0.259 245 K C -1.877 174.702 176.600 -0.034 0.000 0.960 245 K CA -1.298 54.928 56.287 -0.103 0.000 0.872 245 K CB 0.617 32.891 32.500 -0.377 0.000 1.079 245 K HN 0.153 nan 8.250 nan 0.000 0.440 246 P HA 0.266 nan 4.420 nan 0.000 0.270 246 P C -0.875 176.435 177.300 0.017 0.000 1.227 246 P CA -0.411 62.676 63.100 -0.023 0.000 0.788 246 P CB 0.398 32.073 31.700 -0.042 0.000 0.926 247 L N 1.663 122.895 121.223 0.015 0.000 2.455 247 L HA 0.600 4.940 4.340 0.001 0.000 0.264 247 L C -1.824 175.033 176.870 -0.021 0.000 0.968 247 L CA -0.892 53.976 54.840 0.046 0.000 0.827 247 L CB 1.875 43.975 42.059 0.069 0.000 1.317 247 L HN 0.116 nan 8.230 nan 0.000 0.407 248 L N 5.891 127.121 121.223 0.012 0.000 2.313 248 L HA 0.661 5.001 4.340 0.001 0.000 0.283 248 L C -1.247 175.632 176.870 0.015 0.000 1.013 248 L CA -0.096 54.740 54.840 -0.008 0.000 0.816 248 L CB 1.249 43.322 42.059 0.025 0.000 1.236 248 L HN 0.558 nan 8.230 nan 0.000 0.419 249 I N 6.688 127.255 120.570 -0.005 0.000 2.362 249 I HA 0.385 4.556 4.170 0.001 0.000 0.289 249 I C -0.629 175.521 176.117 0.055 0.000 0.994 249 I CA -0.415 60.897 61.300 0.021 0.000 1.158 249 I CB 1.421 39.426 38.000 0.008 0.000 1.315 249 I HN 0.519 nan 8.210 nan 0.000 0.451 250 I N 6.312 126.919 120.570 0.061 0.000 2.382 250 I HA 0.647 4.818 4.170 0.001 0.000 0.285 250 I C 0.075 176.212 176.117 0.033 0.000 1.007 250 I CA -0.207 61.134 61.300 0.069 0.000 1.142 250 I CB 1.443 39.484 38.000 0.069 0.000 1.289 250 I HN 0.609 nan 8.210 nan 0.000 0.453 251 A N 4.561 127.406 122.820 0.041 0.000 2.530 251 A HA 0.447 4.768 4.320 0.001 0.000 0.288 251 A C 0.774 178.377 177.584 0.031 0.000 1.172 251 A CA -0.551 51.504 52.037 0.029 0.000 0.733 251 A CB 1.579 20.601 19.000 0.037 0.000 1.320 251 A HN 0.743 nan 8.150 nan 0.000 0.419 252 E N -0.455 119.761 120.200 0.026 0.000 2.065 252 E HA -0.206 4.145 4.350 0.001 0.000 0.201 252 E C -0.244 176.384 176.600 0.048 0.000 1.016 252 E CA 1.998 58.418 56.400 0.034 0.000 0.818 252 E CB 0.088 29.807 29.700 0.032 0.000 0.749 252 E HN 0.614 nan 8.360 nan 0.000 0.453 253 D N -2.017 118.413 120.400 0.050 0.000 2.609 253 D HA 0.263 4.903 4.640 0.001 0.000 0.239 253 D C -1.886 174.454 176.300 0.065 0.000 1.229 253 D CA -0.584 53.453 54.000 0.061 0.000 0.808 253 D CB 2.303 43.135 40.800 0.054 0.000 1.448 253 D HN -0.112 nan 8.370 nan 0.000 0.433 254 V N 2.946 122.910 119.914 0.084 0.000 2.376 254 V HA 0.509 4.629 4.120 0.001 0.000 0.287 254 V C 0.003 176.152 176.094 0.092 0.000 1.015 254 V CA -0.496 61.859 62.300 0.092 0.000 0.834 254 V CB 1.162 33.056 31.823 0.118 0.000 1.001 254 V HN 0.601 nan 8.190 nan 0.000 0.428 255 E N 3.325 123.569 120.200 0.072 0.000 2.433 255 E HA 0.830 5.181 4.350 0.001 0.000 0.264 255 E C 0.600 177.232 176.600 0.054 0.000 0.960 255 E CA -0.372 56.065 56.400 0.063 0.000 0.866 255 E CB 1.497 31.227 29.700 0.049 0.000 1.615 255 E HN 0.865 nan 8.360 nan 0.000 0.442 256 G N 0.259 109.086 108.800 0.044 0.000 2.622 256 G HA2 -0.479 3.481 3.960 0.001 0.000 0.307 256 G HA3 -0.479 3.481 3.960 0.001 0.000 0.307 256 G C 0.996 175.920 174.900 0.040 0.000 1.226 256 G CA 1.887 47.010 45.100 0.037 0.000 0.997 256 G HN 1.017 nan 8.290 nan 0.000 0.551 257 E N -0.158 120.064 120.200 0.036 0.000 2.285 257 E HA 0.446 4.797 4.350 0.001 0.000 0.194 257 E C 2.901 179.528 176.600 0.045 0.000 0.997 257 E CA 2.115 58.536 56.400 0.035 0.000 0.845 257 E CB -0.572 29.144 29.700 0.027 0.000 0.782 257 E HN 1.871 nan 8.360 nan 0.000 0.491 258 A N 0.521 123.372 122.820 0.050 0.000 1.877 258 A HA 0.094 4.415 4.320 0.001 0.000 0.216 258 A C 2.417 180.055 177.584 0.090 0.000 1.186 258 A CA 1.677 53.751 52.037 0.061 0.000 0.620 258 A CB -0.489 18.545 19.000 0.057 0.000 0.822 258 A HN 0.594 nan 8.150 nan 0.000 0.443 259 L N -0.099 121.183 121.223 0.098 0.000 1.994 259 L HA -0.077 4.264 4.340 0.001 0.000 0.208 259 L C 2.667 179.609 176.870 0.120 0.000 1.071 259 L CA 2.425 57.346 54.840 0.136 0.000 0.745 259 L CB -0.893 41.234 42.059 0.113 0.000 0.892 259 L HN 0.343 nan 8.230 nan 0.000 0.431 260 A N -1.459 121.406 122.820 0.075 0.000 1.908 260 A HA -0.226 4.094 4.320 0.001 0.000 0.218 260 A C 2.245 179.863 177.584 0.057 0.000 1.181 260 A CA 2.420 54.489 52.037 0.054 0.000 0.627 260 A CB -1.311 17.710 19.000 0.036 0.000 0.818 260 A HN 0.567 nan 8.150 nan 0.000 0.445 261 T N 0.599 115.191 114.554 0.063 0.000 2.746 261 T HA -0.091 4.260 4.350 0.001 0.000 0.267 261 T C 1.791 176.544 174.700 0.088 0.000 1.039 261 T CA 1.457 63.593 62.100 0.059 0.000 1.142 261 T CB -0.412 68.487 68.868 0.051 0.000 0.866 261 T HN 0.388 nan 8.240 nan 0.000 0.444 262 L N 0.746 122.051 121.223 0.137 0.000 2.083 262 L HA -0.091 4.250 4.340 0.001 0.000 0.209 262 L C 2.679 179.719 176.870 0.284 0.000 1.083 262 L CA 0.854 55.821 54.840 0.212 0.000 0.752 262 L CB -0.804 41.435 42.059 0.301 0.000 0.899 262 L HN 0.152 nan 8.230 nan 0.000 0.433 263 V N -0.182 119.858 119.914 0.209 0.000 2.295 263 V HA -0.267 3.854 4.120 0.001 0.000 0.246 263 V C 2.653 178.769 176.094 0.036 0.000 1.049 263 V CA 1.951 64.311 62.300 0.100 0.000 1.024 263 V CB -0.765 31.061 31.823 0.004 0.000 0.648 263 V HN 0.402 nan 8.190 nan 0.000 0.447 264 V N -0.020 119.904 119.914 0.017 0.000 2.261 264 V HA -0.294 3.827 4.120 0.001 0.000 0.246 264 V C 2.187 178.286 176.094 0.008 0.000 1.047 264 V CA 2.944 65.234 62.300 -0.016 0.000 1.015 264 V CB -0.809 31.008 31.823 -0.010 0.000 0.642 264 V HN 0.488 nan 8.190 nan 0.000 0.446 265 N N -0.024 118.700 118.700 0.040 0.000 2.205 265 N HA -0.147 4.594 4.740 0.001 0.000 0.186 265 N C 1.888 177.431 175.510 0.056 0.000 1.015 265 N CA 2.022 55.098 53.050 0.044 0.000 0.862 265 N CB -0.136 38.381 38.487 0.051 0.000 0.986 265 N HN 0.692 nan 8.380 nan 0.000 0.429 266 T N 1.371 115.982 114.554 0.096 0.000 2.857 266 T HA 0.060 4.411 4.350 0.001 0.000 0.266 266 T C 2.101 176.844 174.700 0.072 0.000 1.048 266 T CA 0.710 62.880 62.100 0.117 0.000 1.139 266 T CB 0.037 69.057 68.868 0.254 0.000 0.874 266 T HN 0.197 nan 8.240 nan 0.000 0.455 267 M N 0.514 120.132 119.600 0.031 0.000 2.175 267 M HA 0.017 4.498 4.480 0.001 0.000 0.264 267 M C 2.359 178.649 176.300 -0.017 0.000 1.063 267 M CA 1.414 56.700 55.300 -0.023 0.000 1.119 267 M CB -0.314 32.216 32.600 -0.116 0.000 1.377 267 M HN 0.027 nan 8.290 nan 0.000 0.415 268 R N -0.014 120.480 120.500 -0.010 0.000 2.280 268 R HA 0.015 4.356 4.340 0.001 0.000 0.207 268 R C 1.243 177.546 176.300 0.004 0.000 1.043 268 R CA 0.727 56.822 56.100 -0.007 0.000 1.006 268 R CB -0.121 30.175 30.300 -0.006 0.000 0.885 268 R HN 0.628 nan 8.270 nan 0.000 0.467 269 G N 0.530 109.339 108.800 0.015 0.000 2.143 269 G HA2 -0.271 3.690 3.960 0.001 0.000 0.249 269 G HA3 -0.271 3.690 3.960 0.001 0.000 0.249 269 G C 0.737 175.649 174.900 0.019 0.000 0.981 269 G CA 0.260 45.372 45.100 0.019 0.000 0.665 269 G HN 0.307 nan 8.290 nan 0.000 0.528 270 I N -0.133 120.450 120.570 0.021 0.000 2.315 270 I HA 0.031 4.202 4.170 0.001 0.000 0.248 270 I C 1.360 177.493 176.117 0.027 0.000 1.117 270 I CA 1.837 63.150 61.300 0.021 0.000 1.404 270 I CB -0.185 37.827 38.000 0.021 0.000 1.071 270 I HN 0.336 nan 8.210 nan 0.000 0.419 271 V N -2.857 117.076 119.914 0.033 0.000 2.841 271 V HA 0.394 4.515 4.120 0.001 0.000 0.310 271 V C -0.543 175.569 176.094 0.031 0.000 1.090 271 V CA -0.921 61.398 62.300 0.033 0.000 0.930 271 V CB 1.722 33.566 31.823 0.036 0.000 1.014 271 V HN -0.158 nan 8.190 nan 0.000 0.425 272 K N 2.441 122.852 120.400 0.019 0.000 2.296 272 K HA 0.734 5.055 4.320 0.001 0.000 0.257 272 K C -0.608 175.975 176.600 -0.029 0.000 1.088 272 K CA -0.308 55.983 56.287 0.008 0.000 0.980 272 K CB 0.946 33.448 32.500 0.003 0.000 1.430 272 K HN 0.765 nan 8.250 nan 0.000 0.441 273 V N 0.898 120.768 119.914 -0.072 0.000 2.735 273 V HA 0.869 4.990 4.120 0.001 0.000 0.310 273 V C -0.355 175.389 176.094 -0.582 0.000 1.061 273 V CA -1.010 61.165 62.300 -0.207 0.000 0.913 273 V CB 2.052 33.784 31.823 -0.151 0.000 1.005 273 V HN 0.817 nan 8.190 nan 0.000 0.428 274 A N 2.962 125.424 122.820 -0.597 0.000 2.435 274 A HA 1.013 5.334 4.320 0.001 0.000 0.304 274 A C -0.571 176.677 177.584 -0.560 0.000 1.064 274 A CA -0.323 51.162 52.037 -0.920 0.000 0.727 274 A CB 1.921 20.719 19.000 -0.338 0.000 1.284 274 A HN 1.551 nan 8.150 nan 0.000 0.415 275 A N 0.979 123.544 122.820 -0.425 0.000 2.398 275 A HA 0.774 5.095 4.320 0.001 0.000 0.301 275 A C -0.372 177.319 177.584 0.179 0.000 1.041 275 A CA -0.048 51.984 52.037 -0.008 0.000 0.711 275 A CB 1.096 20.143 19.000 0.079 0.000 1.240 275 A HN 2.286 nan 8.150 nan 0.000 0.420 276 V N -0.552 119.454 119.914 0.153 0.000 3.141 276 V HA 0.688 4.809 4.120 0.001 0.000 0.312 276 V C -0.482 175.714 176.094 0.170 0.000 1.157 276 V CA -1.246 61.165 62.300 0.185 0.000 1.041 276 V CB 1.633 33.580 31.823 0.206 0.000 1.071 276 V HN 0.813 nan 8.190 nan 0.000 0.441 277 K N 1.401 121.902 120.400 0.168 0.000 2.144 277 K HA 0.727 5.048 4.320 0.001 0.000 0.270 277 K C 0.174 176.834 176.600 0.100 0.000 1.005 277 K CA 0.026 56.386 56.287 0.123 0.000 0.932 277 K CB 1.623 34.187 32.500 0.106 0.000 1.021 277 K HN 1.101 nan 8.250 nan 0.000 0.462 278 A N 4.146 126.973 122.820 0.013 0.000 2.511 278 A HA 0.182 4.503 4.320 0.001 0.000 0.242 278 A C -2.038 175.472 177.584 -0.123 0.000 1.069 278 A CA -1.004 50.962 52.037 -0.118 0.000 0.763 278 A CB -0.459 18.482 19.000 -0.099 0.000 1.001 278 A HN 0.436 nan 8.150 nan 0.000 0.498 279 P HA 0.379 nan 4.420 nan 0.000 0.271 279 P C 0.765 177.992 177.300 -0.122 0.000 1.218 279 P CA 1.412 64.406 63.100 -0.176 0.000 0.780 279 P CB 0.690 32.174 31.700 -0.360 0.000 0.901 280 G N 1.865 110.637 108.800 -0.047 0.000 2.645 280 G HA2 -0.047 3.914 3.960 0.001 0.000 0.239 280 G HA3 -0.047 3.914 3.960 0.001 0.000 0.239 280 G C -0.744 174.160 174.900 0.006 0.000 1.331 280 G CA 0.127 45.145 45.100 -0.138 0.000 0.890 280 G HN 0.757 nan 8.290 nan 0.000 0.572 281 F N -3.516 116.426 119.950 -0.014 0.000 2.773 281 F HA 0.743 5.270 4.527 0.000 0.000 0.314 281 F C 0.887 176.683 175.800 -0.007 0.000 1.160 281 F CA 0.196 58.190 58.000 -0.009 0.000 0.920 281 F CB 0.638 39.639 39.000 0.001 0.000 1.323 281 F HN 2.510 nan 8.300 nan 0.000 0.457 282 G N 1.153 110.109 108.800 0.260 0.000 2.569 282 G HA2 -0.262 3.699 3.960 0.001 0.000 0.259 282 G HA3 -0.262 3.699 3.960 0.001 0.000 0.259 282 G C 0.081 174.990 174.900 0.015 0.000 1.263 282 G CA 0.574 45.763 45.100 0.148 0.000 0.928 282 G HN 0.933 nan 8.290 nan 0.000 0.572 283 D N -0.055 120.343 120.400 -0.004 0.000 2.219 283 D HA -0.043 4.598 4.640 0.001 0.000 0.205 283 D C 2.348 178.604 176.300 -0.073 0.000 0.970 283 D CA 1.113 55.095 54.000 -0.030 0.000 0.851 283 D CB -0.144 40.647 40.800 -0.015 0.000 0.943 283 D HN 0.449 nan 8.370 nan 0.000 0.488 284 R N 0.603 121.026 120.500 -0.128 0.000 2.115 284 R HA -0.016 4.324 4.340 0.001 0.000 0.230 284 R C 2.234 178.434 176.300 -0.166 0.000 1.111 284 R CA 0.550 56.551 56.100 -0.165 0.000 0.976 284 R CB 0.131 30.289 30.300 -0.236 0.000 0.870 284 R HN 0.044 nan 8.270 nan 0.000 0.445 285 R N 0.783 121.186 120.500 -0.162 0.000 2.066 285 R HA -0.158 4.182 4.340 0.001 0.000 0.232 285 R C 2.498 178.739 176.300 -0.099 0.000 1.131 285 R CA 2.210 58.234 56.100 -0.125 0.000 0.955 285 R CB -0.210 30.055 30.300 -0.058 0.000 0.851 285 R HN 0.103 nan 8.270 nan 0.000 0.432 286 K N 0.427 120.786 120.400 -0.068 0.000 2.032 286 K HA -0.094 4.226 4.320 0.001 0.000 0.209 286 K C 2.112 178.674 176.600 -0.064 0.000 1.048 286 K CA 1.782 58.038 56.287 -0.053 0.000 0.927 286 K CB -1.266 31.213 32.500 -0.034 0.000 0.712 286 K HN 0.511 nan 8.250 nan 0.000 0.441 287 A N 0.664 123.442 122.820 -0.070 0.000 1.877 287 A HA -0.062 4.259 4.320 0.001 0.000 0.216 287 A C 2.568 180.103 177.584 -0.081 0.000 1.186 287 A CA 2.019 54.015 52.037 -0.068 0.000 0.620 287 A CB -0.366 18.593 19.000 -0.070 0.000 0.822 287 A HN 0.566 nan 8.150 nan 0.000 0.443 288 M N -1.360 118.175 119.600 -0.109 0.000 2.229 288 M HA -0.092 4.389 4.480 0.001 0.000 0.264 288 M C 2.094 178.312 176.300 -0.138 0.000 1.063 288 M CA 0.981 56.203 55.300 -0.130 0.000 1.114 288 M CB -0.337 32.159 32.600 -0.173 0.000 1.387 288 M HN 0.412 nan 8.290 nan 0.000 0.420 289 L N 0.539 121.684 121.223 -0.130 0.000 2.046 289 L HA -0.210 4.131 4.340 0.001 0.000 0.208 289 L C 2.516 179.344 176.870 -0.070 0.000 1.077 289 L CA 1.932 56.705 54.840 -0.112 0.000 0.747 289 L CB -0.733 41.274 42.059 -0.088 0.000 0.896 289 L HN 0.245 nan 8.230 nan 0.000 0.432 290 Q N -0.407 119.358 119.800 -0.057 0.000 2.170 290 Q HA -0.202 4.139 4.340 0.001 0.000 0.203 290 Q C 1.749 177.729 176.000 -0.034 0.000 0.976 290 Q CA 1.835 57.615 55.803 -0.038 0.000 0.858 290 Q CB -0.312 28.405 28.738 -0.034 0.000 0.907 290 Q HN 0.514 nan 8.270 nan 0.000 0.433 291 D N -0.262 120.112 120.400 -0.043 0.000 2.123 291 D HA -0.152 4.489 4.640 0.001 0.000 0.196 291 D C 1.714 178.004 176.300 -0.017 0.000 0.992 291 D CA 1.145 55.126 54.000 -0.031 0.000 0.833 291 D CB -0.119 40.657 40.800 -0.039 0.000 0.954 291 D HN 0.308 nan 8.370 nan 0.000 0.455 292 I N 1.095 121.651 120.570 -0.024 0.000 2.202 292 I HA -0.181 3.990 4.170 0.001 0.000 0.242 292 I C 2.481 178.606 176.117 0.012 0.000 1.091 292 I CA 0.748 62.051 61.300 0.005 0.000 1.368 292 I CB -1.340 36.656 38.000 -0.006 0.000 1.058 292 I HN -0.105 nan 8.210 nan 0.000 0.410 293 A N 0.991 123.810 122.820 -0.002 0.000 1.865 293 A HA -0.215 4.106 4.320 0.001 0.000 0.217 293 A C 2.482 180.070 177.584 0.007 0.000 1.191 293 A CA 2.704 54.743 52.037 0.004 0.000 0.623 293 A CB -1.246 17.750 19.000 -0.006 0.000 0.826 293 A HN 0.402 nan 8.150 nan 0.000 0.444 294 T N 0.089 114.643 114.554 0.001 0.000 2.635 294 T HA -0.196 4.155 4.350 0.001 0.000 0.267 294 T C 1.861 176.566 174.700 0.009 0.000 1.040 294 T CA 1.702 63.803 62.100 0.002 0.000 1.156 294 T CB -0.492 68.374 68.868 -0.004 0.000 0.863 294 T HN 0.342 nan 8.240 nan 0.000 0.430 295 L N 1.362 122.592 121.223 0.012 0.000 2.079 295 L HA -0.114 4.227 4.340 0.001 0.000 0.210 295 L C 2.408 179.292 176.870 0.024 0.000 1.081 295 L CA 2.109 56.960 54.840 0.018 0.000 0.752 295 L CB -0.620 41.454 42.059 0.025 0.000 0.896 295 L HN 0.463 nan 8.230 nan 0.000 0.433 296 T N -4.547 110.025 114.554 0.030 0.000 3.054 296 T HA 0.355 4.706 4.350 0.001 0.000 0.255 296 T C 1.283 176.007 174.700 0.040 0.000 1.035 296 T CA 0.184 62.308 62.100 0.039 0.000 0.941 296 T CB 0.077 68.976 68.868 0.052 0.000 1.026 296 T HN 0.570 nan 8.240 nan 0.000 0.533 297 G N 0.660 109.477 108.800 0.029 0.000 2.198 297 G HA2 -0.022 3.939 3.960 0.001 0.000 0.260 297 G HA3 -0.022 3.939 3.960 0.001 0.000 0.260 297 G C 0.382 175.299 174.900 0.029 0.000 1.025 297 G CA -0.140 44.976 45.100 0.027 0.000 0.769 297 G HN 1.034 nan 8.290 nan 0.000 0.507 298 G N -1.638 107.177 108.800 0.026 0.000 2.531 298 G HA2 0.710 4.671 3.960 0.001 0.000 0.313 298 G HA3 0.710 4.671 3.960 0.001 0.000 0.313 298 G C -0.367 174.536 174.900 0.004 0.000 1.238 298 G CA 0.213 45.325 45.100 0.019 0.000 0.994 298 G HN 0.603 nan 8.290 nan 0.000 0.493 299 T N 0.237 114.788 114.554 -0.006 0.000 2.809 299 T HA 0.378 4.729 4.350 0.001 0.000 0.284 299 T C -0.020 174.672 174.700 -0.013 0.000 0.992 299 T CA -0.260 61.833 62.100 -0.011 0.000 0.957 299 T CB 1.616 70.475 68.868 -0.015 0.000 0.942 299 T HN 0.325 nan 8.240 nan 0.000 0.439 300 V N 5.009 124.915 119.914 -0.013 0.000 2.529 300 V HA 0.123 4.244 4.120 0.001 0.000 0.292 300 V C 0.516 176.602 176.094 -0.015 0.000 1.028 300 V CA -0.465 61.826 62.300 -0.015 0.000 1.074 300 V CB 0.149 31.961 31.823 -0.018 0.000 0.958 300 V HN 0.687 nan 8.190 nan 0.000 0.481 301 I N 4.765 125.327 120.570 -0.014 0.000 2.347 301 I HA 0.208 4.379 4.170 0.001 0.000 0.294 301 I C 0.587 176.699 176.117 -0.010 0.000 1.090 301 I CA 0.912 62.204 61.300 -0.013 0.000 1.314 301 I CB 0.158 38.150 38.000 -0.013 0.000 1.423 301 I HN 0.585 nan 8.210 nan 0.000 0.503 302 S N 4.192 119.886 115.700 -0.009 0.000 2.578 302 S HA 0.535 5.006 4.470 0.001 0.000 0.301 302 S C 1.121 175.718 174.600 -0.005 0.000 1.091 302 S CA 0.111 58.307 58.200 -0.007 0.000 1.032 302 S CB 1.726 64.921 63.200 -0.008 0.000 1.064 302 S HN 0.727 nan 8.310 nan 0.000 0.508 303 E N 2.053 122.252 120.200 -0.003 0.000 2.158 303 E HA -0.040 4.311 4.350 0.001 0.000 0.191 303 E C 1.343 177.942 176.600 -0.003 0.000 0.982 303 E CA 1.511 57.910 56.400 -0.002 0.000 0.823 303 E CB -0.767 28.933 29.700 0.000 0.000 0.766 303 E HN 0.847 nan 8.360 nan 0.000 0.468 304 E N 0.656 120.854 120.200 -0.003 0.000 2.077 304 E HA -0.030 4.320 4.350 0.001 0.000 0.193 304 E C 1.888 178.486 176.600 -0.004 0.000 0.989 304 E CA 1.179 57.578 56.400 -0.003 0.000 0.800 304 E CB -0.221 29.477 29.700 -0.003 0.000 0.746 304 E HN 0.553 nan 8.360 nan 0.000 0.452 305 L N -0.355 120.865 121.223 -0.005 0.000 2.675 305 L HA 0.202 4.543 4.340 0.001 0.000 0.239 305 L C 1.233 178.099 176.870 -0.006 0.000 1.151 305 L CA 0.423 55.260 54.840 -0.006 0.000 0.905 305 L CB -0.705 41.350 42.059 -0.007 0.000 1.057 305 L HN 0.394 nan 8.230 nan 0.000 0.435 306 G N -1.079 107.718 108.800 -0.005 0.000 2.195 306 G HA2 -0.327 3.634 3.960 0.001 0.000 0.246 306 G HA3 -0.327 3.634 3.960 0.001 0.000 0.246 306 G C 0.336 175.232 174.900 -0.007 0.000 0.984 306 G CA 0.321 45.417 45.100 -0.006 0.000 0.633 306 G HN 0.304 nan 8.290 nan 0.000 0.525 307 M N -0.168 119.427 119.600 -0.008 0.000 2.202 307 M HA 0.811 5.292 4.480 0.001 0.000 0.316 307 M C 0.403 176.698 176.300 -0.008 0.000 1.138 307 M CA 0.347 55.641 55.300 -0.010 0.000 1.151 307 M CB 0.544 33.138 32.600 -0.012 0.000 1.422 307 M HN 0.670 nan 8.290 nan 0.000 0.471 308 K N 1.242 121.636 120.400 -0.009 0.000 2.513 308 K HA 0.529 4.850 4.320 0.001 0.000 0.251 308 K C 0.347 176.941 176.600 -0.010 0.000 0.939 308 K CA -0.317 55.965 56.287 -0.007 0.000 0.793 308 K CB 1.529 34.025 32.500 -0.006 0.000 1.241 308 K HN 1.042 nan 8.250 nan 0.000 0.431 309 L N 3.280 124.498 121.223 -0.007 0.000 2.021 309 L HA -0.224 4.117 4.340 0.001 0.000 0.215 309 L C 2.623 179.485 176.870 -0.012 0.000 1.074 309 L CA 3.203 58.038 54.840 -0.009 0.000 0.760 309 L CB -0.592 41.465 42.059 -0.003 0.000 0.889 309 L HN 0.997 nan 8.230 nan 0.000 0.433 310 E N -0.281 119.914 120.200 -0.009 0.000 2.130 310 E HA -0.318 4.033 4.350 0.001 0.000 0.196 310 E C 2.203 178.794 176.600 -0.015 0.000 0.998 310 E CA 2.045 58.439 56.400 -0.010 0.000 0.806 310 E CB -0.860 28.837 29.700 -0.006 0.000 0.738 310 E HN 0.714 nan 8.360 nan 0.000 0.459 311 K N -0.477 119.914 120.400 -0.016 0.000 2.418 311 K HA 0.378 4.699 4.320 0.001 0.000 0.195 311 K C 1.152 177.736 176.600 -0.027 0.000 1.035 311 K CA 0.214 56.489 56.287 -0.019 0.000 1.003 311 K CB 0.214 32.705 32.500 -0.015 0.000 0.793 311 K HN 0.436 nan 8.250 nan 0.000 0.494 312 A N 1.546 124.347 122.820 -0.031 0.000 2.555 312 A HA 0.089 4.410 4.320 0.001 0.000 0.233 312 A C 0.268 177.817 177.584 -0.060 0.000 1.060 312 A CA 0.383 52.394 52.037 -0.043 0.000 0.759 312 A CB 0.158 19.132 19.000 -0.044 0.000 0.995 312 A HN 0.168 nan 8.150 nan 0.000 0.506 313 T N 1.370 115.878 114.554 -0.077 0.000 2.773 313 T HA 0.452 4.803 4.350 0.001 0.000 0.278 313 T C 1.346 175.947 174.700 -0.165 0.000 1.011 313 T CA -0.759 61.281 62.100 -0.100 0.000 1.014 313 T CB 0.730 69.553 68.868 -0.075 0.000 1.293 313 T HN 0.393 nan 8.240 nan 0.000 0.554 314 L N 0.605 121.703 121.223 -0.208 0.000 2.291 314 L HA 0.023 4.364 4.340 0.001 0.000 0.214 314 L C 3.013 179.725 176.870 -0.262 0.000 1.120 314 L CA 1.604 56.224 54.840 -0.368 0.000 0.799 314 L CB -0.714 41.140 42.059 -0.343 0.000 0.925 314 L HN 0.992 nan 8.230 nan 0.000 0.446 315 E N -0.384 119.736 120.200 -0.132 0.000 2.435 315 E HA -0.154 4.197 4.350 0.001 0.000 0.195 315 E C 1.476 178.041 176.600 -0.058 0.000 1.029 315 E CA 0.997 57.356 56.400 -0.068 0.000 0.865 315 E CB -0.255 29.422 29.700 -0.038 0.000 0.833 315 E HN 0.461 nan 8.360 nan 0.000 0.510 316 D N -0.356 119.996 120.400 -0.080 0.000 2.333 316 D HA 0.102 4.743 4.640 0.001 0.000 0.208 316 D C 0.669 176.936 176.300 -0.056 0.000 0.984 316 D CA -0.001 53.965 54.000 -0.057 0.000 0.873 316 D CB 0.143 40.909 40.800 -0.057 0.000 0.935 316 D HN 0.375 nan 8.370 nan 0.000 0.521 317 L N 0.890 122.053 121.223 -0.100 0.000 2.397 317 L HA 0.356 4.697 4.340 0.001 0.000 0.271 317 L C 1.302 178.201 176.870 0.048 0.000 1.148 317 L CA -0.467 54.332 54.840 -0.068 0.000 0.825 317 L CB 1.042 42.946 42.059 -0.259 0.000 1.117 317 L HN -0.108 nan 8.230 nan 0.000 0.456 318 G N 1.825 110.681 108.800 0.092 0.000 2.531 318 G HA2 0.604 4.565 3.960 0.001 0.000 0.313 318 G HA3 0.604 4.565 3.960 0.001 0.000 0.313 318 G C -0.978 174.023 174.900 0.169 0.000 1.238 318 G CA -0.353 44.811 45.100 0.108 0.000 0.994 318 G HN 0.611 nan 8.290 nan 0.000 0.493 319 Q N -1.801 118.066 119.800 0.112 0.000 2.511 319 Q HA 0.638 4.979 4.340 0.001 0.000 0.289 319 Q C -1.040 174.982 176.000 0.037 0.000 1.021 319 Q CA -0.870 54.980 55.803 0.077 0.000 0.785 319 Q CB 2.684 31.453 28.738 0.052 0.000 1.472 319 Q HN 0.898 nan 8.270 nan 0.000 0.411 320 A N -0.228 122.597 122.820 0.008 0.000 2.612 320 A HA 0.642 4.963 4.320 0.001 0.000 0.293 320 A C -0.143 177.431 177.584 -0.018 0.000 1.075 320 A CA 0.086 52.125 52.037 0.004 0.000 0.680 320 A CB 0.829 19.838 19.000 0.016 0.000 1.279 320 A HN 0.664 nan 8.150 nan 0.000 0.411 321 K N 0.115 120.505 120.400 -0.016 0.000 2.097 321 K HA 0.191 4.512 4.320 0.001 0.000 0.205 321 K C 0.975 177.559 176.600 -0.027 0.000 1.050 321 K CA 2.084 58.356 56.287 -0.024 0.000 0.938 321 K CB -0.079 32.410 32.500 -0.018 0.000 0.718 321 K HN 1.121 nan 8.250 nan 0.000 0.442 322 R N -1.648 118.840 120.500 -0.020 0.000 2.604 322 R HA 0.479 4.820 4.340 0.001 0.000 0.261 322 R C -2.274 174.016 176.300 -0.017 0.000 1.080 322 R CA -0.486 55.602 56.100 -0.020 0.000 0.917 322 R CB 2.076 32.365 30.300 -0.018 0.000 1.252 322 R HN 0.001 nan 8.270 nan 0.000 0.456 323 V N 4.165 124.068 119.914 -0.018 0.000 2.483 323 V HA 0.458 4.579 4.120 0.001 0.000 0.297 323 V C -0.688 175.393 176.094 -0.022 0.000 1.027 323 V CA -0.676 61.611 62.300 -0.021 0.000 0.855 323 V CB 1.962 33.776 31.823 -0.015 0.000 0.995 323 V HN 0.533 nan 8.190 nan 0.000 0.424 324 V N 6.674 126.568 119.914 -0.034 0.000 2.417 324 V HA 0.563 4.683 4.120 0.001 0.000 0.291 324 V C -0.280 175.793 176.094 -0.035 0.000 1.024 324 V CA -0.432 61.855 62.300 -0.022 0.000 0.861 324 V CB 1.675 33.485 31.823 -0.021 0.000 0.985 324 V HN 0.680 nan 8.190 nan 0.000 0.436 325 I N 4.661 125.239 120.570 0.013 0.000 2.418 325 I HA 0.508 4.679 4.170 0.001 0.000 0.287 325 I C 0.606 176.783 176.117 0.099 0.000 1.008 325 I CA -0.227 61.091 61.300 0.029 0.000 1.104 325 I CB 2.221 40.278 38.000 0.095 0.000 1.264 325 I HN 0.773 nan 8.210 nan 0.000 0.438 326 T N 0.813 115.363 114.554 -0.006 0.000 2.892 326 T HA 0.215 4.565 4.350 0.001 0.000 0.280 326 T C 1.037 175.551 174.700 -0.310 0.000 1.004 326 T CA -0.464 61.626 62.100 -0.017 0.000 0.950 326 T CB 1.859 70.698 68.868 -0.048 0.000 1.309 326 T HN 0.325 nan 8.240 nan 0.000 0.592 327 K N -0.115 120.063 120.400 -0.369 0.000 2.097 327 K HA -0.066 4.255 4.320 0.001 0.000 0.205 327 K C 1.455 177.788 176.600 -0.445 0.000 1.050 327 K CA 2.052 57.916 56.287 -0.705 0.000 0.938 327 K CB -1.208 31.123 32.500 -0.282 0.000 0.718 327 K HN 0.742 nan 8.250 nan 0.000 0.442 328 D N -0.634 119.622 120.400 -0.239 0.000 2.388 328 D HA 0.076 4.717 4.640 0.001 0.000 0.208 328 D C 0.849 177.073 176.300 -0.126 0.000 1.035 328 D CA 0.898 54.809 54.000 -0.149 0.000 0.875 328 D CB 0.783 41.530 40.800 -0.088 0.000 0.984 328 D HN 0.600 nan 8.370 nan 0.000 0.508 329 T N -1.793 112.672 114.554 -0.149 0.000 2.906 329 T HA 0.596 4.946 4.350 0.001 0.000 0.295 329 T C -0.435 174.113 174.700 -0.252 0.000 1.075 329 T CA -0.607 61.387 62.100 -0.177 0.000 1.005 329 T CB 2.549 71.331 68.868 -0.143 0.000 1.136 329 T HN -0.304 nan 8.240 nan 0.000 0.498 330 T N 1.725 115.997 114.554 -0.470 0.000 2.824 330 T HA 0.645 4.996 4.350 0.001 0.000 0.282 330 T C -0.759 173.606 174.700 -0.559 0.000 0.993 330 T CA -0.479 61.277 62.100 -0.575 0.000 0.967 330 T CB 1.642 69.966 68.868 -0.907 0.000 0.960 330 T HN 0.778 nan 8.240 nan 0.000 0.441 331 T N 3.655 118.033 114.554 -0.293 0.000 2.840 331 T HA 0.526 4.877 4.350 0.001 0.000 0.287 331 T C -0.261 174.380 174.700 -0.097 0.000 0.991 331 T CA -0.470 61.528 62.100 -0.171 0.000 0.964 331 T CB 0.357 69.159 68.868 -0.110 0.000 0.954 331 T HN 0.437 nan 8.240 nan 0.000 0.438 332 I N 5.072 125.617 120.570 -0.041 0.000 2.330 332 I HA 0.410 4.581 4.170 0.001 0.000 0.286 332 I C -0.299 175.823 176.117 0.009 0.000 1.025 332 I CA -0.612 60.693 61.300 0.007 0.000 1.197 332 I CB 0.904 38.945 38.000 0.068 0.000 1.358 332 I HN 0.465 nan 8.210 nan 0.000 0.467 333 I N 5.819 126.388 120.570 -0.002 0.000 2.315 333 I HA 0.191 4.362 4.170 0.001 0.000 0.291 333 I C -0.359 175.759 176.117 0.001 0.000 1.006 333 I CA -0.297 61.002 61.300 -0.002 0.000 1.265 333 I CB 0.648 38.642 38.000 -0.009 0.000 1.387 333 I HN 0.532 nan 8.210 nan 0.000 0.475 334 D N 4.765 125.167 120.400 0.004 0.000 2.927 334 D HA -0.124 4.517 4.640 0.001 0.000 0.236 334 D C 0.459 176.764 176.300 0.008 0.000 1.163 334 D CA 0.936 54.939 54.000 0.004 0.000 0.801 334 D CB -0.750 40.049 40.800 -0.001 0.000 0.975 334 D HN 0.826 nan 8.370 nan 0.000 0.413 335 G N -0.330 108.479 108.800 0.016 0.000 2.630 335 G HA2 0.320 4.281 3.960 0.001 0.000 0.236 335 G HA3 0.320 4.281 3.960 0.001 0.000 0.236 335 G C 1.384 176.294 174.900 0.017 0.000 1.248 335 G CA -0.073 45.040 45.100 0.021 0.000 0.844 335 G HN 0.723 nan 8.290 nan 0.000 0.588 336 V N -0.095 119.831 119.914 0.020 0.000 3.542 336 V HA 0.443 4.564 4.120 0.001 0.000 0.296 336 V C 1.278 177.383 176.094 0.019 0.000 1.364 336 V CA 0.234 62.544 62.300 0.018 0.000 1.118 336 V CB -0.645 31.190 31.823 0.019 0.000 0.972 336 V HN 0.818 nan 8.190 nan 0.000 0.430 337 G N 1.164 109.976 108.800 0.020 0.000 2.690 337 G HA2 0.240 4.201 3.960 0.001 0.000 0.239 337 G HA3 0.240 4.201 3.960 0.001 0.000 0.239 337 G C -0.117 174.790 174.900 0.012 0.000 1.233 337 G CA -0.378 44.733 45.100 0.017 0.000 0.847 337 G HN 0.681 nan 8.290 nan 0.000 0.588 338 E N 0.900 121.106 120.200 0.010 0.000 2.465 338 E HA 0.028 4.378 4.350 0.001 0.000 0.260 338 E C 0.818 177.421 176.600 0.005 0.000 0.980 338 E CA 0.185 56.589 56.400 0.007 0.000 0.927 338 E CB 1.092 30.796 29.700 0.006 0.000 0.934 338 E HN 0.640 nan 8.360 nan 0.000 0.459 339 E N 2.464 122.666 120.200 0.004 0.000 2.058 339 E HA -0.283 4.068 4.350 0.001 0.000 0.194 339 E C 1.963 178.564 176.600 0.002 0.000 0.997 339 E CA 1.640 58.042 56.400 0.003 0.000 0.801 339 E CB -0.166 29.535 29.700 0.002 0.000 0.746 339 E HN 0.654 nan 8.360 nan 0.000 0.450 340 A N 1.329 124.150 122.820 0.001 0.000 1.908 340 A HA -0.145 4.176 4.320 0.001 0.000 0.218 340 A C 2.413 179.996 177.584 -0.000 0.000 1.181 340 A CA 1.921 53.958 52.037 0.000 0.000 0.627 340 A CB -0.881 18.120 19.000 0.000 0.000 0.818 340 A HN 0.306 nan 8.150 nan 0.000 0.445 341 A N -0.212 122.608 122.820 0.000 0.000 1.898 341 A HA -0.030 4.291 4.320 0.001 0.000 0.216 341 A C 2.115 179.698 177.584 -0.002 0.000 1.181 341 A CA 1.432 53.469 52.037 -0.001 0.000 0.620 341 A CB -0.580 18.420 19.000 0.001 0.000 0.819 341 A HN 0.499 nan 8.150 nan 0.000 0.442 342 I N -0.643 119.927 120.570 0.000 0.000 2.179 342 I HA -0.275 3.896 4.170 0.001 0.000 0.242 342 I C 2.754 178.869 176.117 -0.003 0.000 1.088 342 I CA 1.187 62.486 61.300 -0.000 0.000 1.357 342 I CB -0.372 37.629 38.000 0.002 0.000 1.051 342 I HN 0.309 nan 8.210 nan 0.000 0.409 343 Q N 0.691 120.490 119.800 -0.002 0.000 2.061 343 Q HA -0.167 4.174 4.340 0.001 0.000 0.204 343 Q C 2.371 178.368 176.000 -0.005 0.000 0.984 343 Q CA 1.976 57.777 55.803 -0.003 0.000 0.846 343 Q CB -0.833 27.903 28.738 -0.003 0.000 0.902 343 Q HN 0.627 nan 8.270 nan 0.000 0.421 344 G N 0.665 109.462 108.800 -0.005 0.000 2.440 344 G HA2 -0.315 3.646 3.960 0.001 0.000 0.218 344 G HA3 -0.315 3.646 3.960 0.001 0.000 0.218 344 G C 1.652 176.547 174.900 -0.008 0.000 1.154 344 G CA 1.067 46.163 45.100 -0.006 0.000 0.767 344 G HN 0.257 nan 8.290 nan 0.000 0.552 345 R N 0.179 120.673 120.500 -0.008 0.000 2.092 345 R HA 0.022 4.363 4.340 0.001 0.000 0.231 345 R C 2.587 178.879 176.300 -0.013 0.000 1.119 345 R CA 1.345 57.438 56.100 -0.012 0.000 0.970 345 R CB -0.842 29.451 30.300 -0.012 0.000 0.864 345 R HN 0.226 nan 8.270 nan 0.000 0.440 346 V N 0.685 120.593 119.914 -0.011 0.000 2.358 346 V HA -0.177 3.944 4.120 0.001 0.000 0.246 346 V C 2.328 178.415 176.094 -0.012 0.000 1.047 346 V CA 1.850 64.143 62.300 -0.012 0.000 1.035 346 V CB -0.885 30.933 31.823 -0.009 0.000 0.658 346 V HN 0.522 nan 8.190 nan 0.000 0.452 347 A N -1.005 121.808 122.820 -0.010 0.000 1.902 347 A HA -0.303 4.017 4.320 0.001 0.000 0.217 347 A C 2.248 179.825 177.584 -0.012 0.000 1.181 347 A CA 2.056 54.087 52.037 -0.010 0.000 0.623 347 A CB -0.571 18.424 19.000 -0.008 0.000 0.818 347 A HN 0.566 nan 8.150 nan 0.000 0.443 348 Q N -0.951 118.841 119.800 -0.012 0.000 2.096 348 Q HA -0.196 4.145 4.340 0.001 0.000 0.204 348 Q C 1.844 177.834 176.000 -0.017 0.000 0.982 348 Q CA 1.677 57.472 55.803 -0.014 0.000 0.850 348 Q CB -0.203 28.526 28.738 -0.014 0.000 0.901 348 Q HN 0.576 nan 8.270 nan 0.000 0.422 349 I N 0.496 121.054 120.570 -0.020 0.000 2.252 349 I HA -0.235 3.936 4.170 0.001 0.000 0.245 349 I C 2.251 178.354 176.117 -0.023 0.000 1.102 349 I CA 1.342 62.627 61.300 -0.025 0.000 1.385 349 I CB -0.613 37.370 38.000 -0.028 0.000 1.064 349 I HN 0.116 nan 8.210 nan 0.000 0.414 350 R N -0.189 120.300 120.500 -0.019 0.000 2.105 350 R HA -0.219 4.122 4.340 0.001 0.000 0.239 350 R C 2.213 178.504 176.300 -0.015 0.000 1.135 350 R CA 1.338 57.429 56.100 -0.016 0.000 0.967 350 R CB -0.436 29.856 30.300 -0.013 0.000 0.861 350 R HN 0.498 nan 8.270 nan 0.000 0.442 351 Q N 0.970 120.762 119.800 -0.013 0.000 2.084 351 Q HA -0.224 4.117 4.340 0.001 0.000 0.202 351 Q C 1.899 177.891 176.000 -0.013 0.000 0.978 351 Q CA 1.598 57.394 55.803 -0.011 0.000 0.844 351 Q CB 0.142 28.874 28.738 -0.010 0.000 0.898 351 Q HN 0.442 nan 8.270 nan 0.000 0.426 352 Q N -0.175 119.615 119.800 -0.016 0.000 2.230 352 Q HA -0.077 4.263 4.340 0.001 0.000 0.202 352 Q C 1.991 177.980 176.000 -0.019 0.000 0.963 352 Q CA 0.972 56.764 55.803 -0.018 0.000 0.866 352 Q CB 0.101 28.825 28.738 -0.024 0.000 0.931 352 Q HN 0.452 nan 8.270 nan 0.000 0.452 353 I N 0.765 121.323 120.570 -0.021 0.000 2.353 353 I HA -0.207 3.964 4.170 0.001 0.000 0.248 353 I C 1.808 177.916 176.117 -0.014 0.000 1.119 353 I CA 0.808 62.095 61.300 -0.022 0.000 1.417 353 I CB -0.019 37.966 38.000 -0.024 0.000 1.078 353 I HN 0.148 nan 8.210 nan 0.000 0.421 354 E N 0.784 120.977 120.200 -0.011 0.000 2.285 354 E HA -0.128 4.223 4.350 0.001 0.000 0.194 354 E C 1.332 177.929 176.600 -0.005 0.000 0.997 354 E CA 0.791 57.186 56.400 -0.007 0.000 0.845 354 E CB -0.100 29.596 29.700 -0.007 0.000 0.782 354 E HN 0.591 nan 8.360 nan 0.000 0.491 355 E N 0.423 120.619 120.200 -0.006 0.000 2.476 355 E HA 0.244 4.595 4.350 0.001 0.000 0.196 355 E C 0.362 176.961 176.600 -0.002 0.000 1.029 355 E CA -0.248 56.150 56.400 -0.004 0.000 0.896 355 E CB 0.707 30.404 29.700 -0.005 0.000 1.012 355 E HN 0.036 nan 8.360 nan 0.000 0.475 356 A N 1.148 123.966 122.820 -0.003 0.000 2.313 356 A HA 0.207 4.528 4.320 0.001 0.000 0.261 356 A C 1.215 178.804 177.584 0.009 0.000 1.090 356 A CA 0.059 52.096 52.037 0.001 0.000 0.807 356 A CB 0.331 19.328 19.000 -0.005 0.000 1.055 356 A HN 0.168 nan 8.150 nan 0.000 0.492 357 T N -2.599 111.965 114.554 0.017 0.000 3.044 357 T HA 0.406 4.757 4.350 0.001 0.000 0.260 357 T C 0.329 175.047 174.700 0.031 0.000 1.019 357 T CA 0.609 62.722 62.100 0.021 0.000 0.921 357 T CB -0.642 68.239 68.868 0.022 0.000 1.053 357 T HN 1.553 nan 8.240 nan 0.000 0.533 358 S N -0.588 115.136 115.700 0.041 0.000 2.596 358 S HA 0.479 4.949 4.470 0.001 0.000 0.270 358 S C -0.447 174.190 174.600 0.060 0.000 1.155 358 S CA -0.649 57.585 58.200 0.057 0.000 0.827 358 S CB 1.594 64.846 63.200 0.086 0.000 1.130 358 S HN -0.132 nan 8.310 nan 0.000 0.467 359 D N 0.386 120.825 120.400 0.066 0.000 2.104 359 D HA -0.077 4.564 4.640 0.001 0.000 0.194 359 D C 1.458 177.802 176.300 0.074 0.000 0.994 359 D CA 1.833 55.867 54.000 0.057 0.000 0.830 359 D CB -0.455 40.379 40.800 0.057 0.000 0.959 359 D HN 0.640 nan 8.370 nan 0.000 0.452 360 Y N 1.721 122.020 120.300 -0.002 0.000 2.097 360 Y HA -0.248 4.302 4.550 -0.000 0.000 0.282 360 Y C 1.762 177.658 175.900 -0.008 0.000 1.152 360 Y CA 1.933 60.031 58.100 -0.003 0.000 1.136 360 Y CB -0.292 38.168 38.460 0.000 0.000 0.975 360 Y HN -0.119 nan 8.280 nan 0.000 0.498 361 D N -0.458 119.963 120.400 0.035 0.000 2.117 361 D HA -0.149 4.491 4.640 0.001 0.000 0.197 361 D C 2.321 178.553 176.300 -0.114 0.000 0.987 361 D CA 1.490 55.450 54.000 -0.065 0.000 0.829 361 D CB -0.282 40.536 40.800 0.030 0.000 0.961 361 D HN 0.348 nan 8.370 nan 0.000 0.460 362 R N 0.241 120.703 120.500 -0.062 0.000 2.081 362 R HA -0.109 4.232 4.340 0.001 0.000 0.235 362 R C 2.490 178.736 176.300 -0.089 0.000 1.131 362 R CA 1.720 57.784 56.100 -0.059 0.000 0.960 362 R CB -0.381 29.903 30.300 -0.027 0.000 0.856 362 R HN 0.329 nan 8.270 nan 0.000 0.436 363 E N 1.648 121.780 120.200 -0.114 0.000 2.208 363 E HA -0.132 4.219 4.350 0.001 0.000 0.193 363 E C 1.735 178.228 176.600 -0.179 0.000 0.988 363 E CA 0.964 57.290 56.400 -0.122 0.000 0.828 363 E CB -0.260 29.381 29.700 -0.098 0.000 0.763 363 E HN 0.238 nan 8.360 nan 0.000 0.478 364 K N -0.482 119.747 120.400 -0.285 0.000 2.116 364 K HA 0.143 4.464 4.320 0.001 0.000 0.203 364 K C 2.300 178.796 176.600 -0.173 0.000 1.052 364 K CA 0.823 56.936 56.287 -0.289 0.000 0.952 364 K CB -0.011 32.232 32.500 -0.429 0.000 0.729 364 K HN 0.379 nan 8.250 nan 0.000 0.446 365 L N 1.228 122.366 121.223 -0.143 0.000 2.109 365 L HA -0.177 4.164 4.340 0.001 0.000 0.207 365 L C 3.101 179.927 176.870 -0.074 0.000 1.086 365 L CA 1.530 56.313 54.840 -0.095 0.000 0.760 365 L CB -0.873 41.141 42.059 -0.076 0.000 0.910 365 L HN 0.219 nan 8.230 nan 0.000 0.437 366 Q N 0.635 120.391 119.800 -0.073 0.000 2.170 366 Q HA -0.293 4.048 4.340 0.001 0.000 0.203 366 Q C 1.994 177.965 176.000 -0.049 0.000 0.976 366 Q CA 1.904 57.676 55.803 -0.053 0.000 0.858 366 Q CB -0.892 27.817 28.738 -0.048 0.000 0.907 366 Q HN 0.693 nan 8.270 nan 0.000 0.433 367 E N -0.261 119.901 120.200 -0.063 0.000 2.110 367 E HA -0.214 4.137 4.350 0.001 0.000 0.193 367 E C 2.210 178.787 176.600 -0.038 0.000 0.988 367 E CA 1.059 57.429 56.400 -0.050 0.000 0.804 367 E CB -0.079 29.580 29.700 -0.068 0.000 0.745 367 E HN 0.666 nan 8.360 nan 0.000 0.458 368 R N 0.049 120.520 120.500 -0.049 0.000 2.075 368 R HA -0.080 4.261 4.340 0.001 0.000 0.232 368 R C 2.498 178.783 176.300 -0.025 0.000 1.126 368 R CA 1.294 57.371 56.100 -0.039 0.000 0.963 368 R CB -0.249 30.019 30.300 -0.053 0.000 0.858 368 R HN 0.103 nan 8.270 nan 0.000 0.435 369 V N 1.025 120.923 119.914 -0.028 0.000 2.343 369 V HA -0.266 3.855 4.120 0.001 0.000 0.247 369 V C 2.395 178.482 176.094 -0.012 0.000 1.051 369 V CA 2.038 64.326 62.300 -0.019 0.000 1.036 369 V CB -0.649 31.161 31.823 -0.021 0.000 0.654 369 V HN 0.435 nan 8.190 nan 0.000 0.451 370 A N -0.452 122.360 122.820 -0.013 0.000 1.933 370 A HA -0.241 4.079 4.320 0.001 0.000 0.218 370 A C 2.268 179.853 177.584 0.002 0.000 1.175 370 A CA 1.988 54.021 52.037 -0.006 0.000 0.628 370 A CB -0.389 18.606 19.000 -0.008 0.000 0.814 370 A HN 0.565 nan 8.150 nan 0.000 0.444 371 K N -0.469 119.935 120.400 0.006 0.000 2.025 371 K HA 0.036 4.357 4.320 0.001 0.000 0.207 371 K C 1.865 178.479 176.600 0.023 0.000 1.049 371 K CA 1.241 57.542 56.287 0.024 0.000 0.933 371 K CB -0.346 32.176 32.500 0.037 0.000 0.714 371 K HN 0.418 nan 8.250 nan 0.000 0.438 372 L N 0.541 121.771 121.223 0.012 0.000 2.046 372 L HA -0.214 4.127 4.340 0.001 0.000 0.208 372 L C 2.527 179.402 176.870 0.008 0.000 1.077 372 L CA 1.240 56.086 54.840 0.010 0.000 0.747 372 L CB -0.460 41.599 42.059 0.000 0.000 0.896 372 L HN 0.247 nan 8.230 nan 0.000 0.432 373 A N -0.126 122.696 122.820 0.004 0.000 1.930 373 A HA -0.108 4.213 4.320 0.001 0.000 0.217 373 A C 2.360 179.947 177.584 0.005 0.000 1.175 373 A CA 1.546 53.585 52.037 0.003 0.000 0.627 373 A CB -1.173 17.827 19.000 -0.001 0.000 0.815 373 A HN 0.454 nan 8.150 nan 0.000 0.443 374 G N -0.663 108.141 108.800 0.007 0.000 2.432 374 G HA2 0.092 4.053 3.960 0.001 0.000 0.219 374 G HA3 0.092 4.053 3.960 0.001 0.000 0.219 374 G C 1.193 176.099 174.900 0.009 0.000 1.135 374 G CA 1.083 46.187 45.100 0.007 0.000 0.767 374 G HN 0.810 nan 8.290 nan 0.000 0.550 375 G N -0.048 108.761 108.800 0.015 0.000 3.523 375 G HA2 0.426 4.387 3.960 0.001 0.000 0.270 375 G HA3 0.426 4.387 3.960 0.001 0.000 0.270 375 G C 0.429 175.337 174.900 0.013 0.000 1.134 375 G CA 0.495 45.605 45.100 0.016 0.000 0.825 375 G HN 0.553 nan 8.290 nan 0.000 0.534 376 V N 0.000 119.919 119.914 0.009 0.000 2.409 376 V HA 0.000 4.121 4.120 0.001 0.000 0.244 376 V CA 0.000 62.304 62.300 0.007 0.000 1.235 376 V CB 0.000 31.826 31.823 0.005 0.000 1.184 376 V HN 0.000 nan 8.190 nan 0.000 0.556