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 3lrv_1_A DATA FIRST_RESID 171 DATA SEQUENCE APKWPILKNL ELLQAQNYSR NIKTFPYKEL NKSMYYDKWV CMCRCEDGAL DATA SEQUENCE HFTQLKDSKT ITTITTPNPR TGGEHPAIIS RGPCNRLLLL YPGNQITILD DATA SEQUENCE SKTNKVLREI EVDSANEIIY MYGHNXXXTE YFIWADNRGT IGFQSYEDDS DATA SEQUENCE QYIVHSAKSD VEYSSGVLHK DSLLLALYSP DGILDVYNLS SPDQASSRFP DATA SEQUENCE VDEEAKIKEV KFADNGYWMV VECDQTVVCF DLRKDVGTLA YPTYTIXXXX DATA SEQUENCE XGTVTYDIDD SGKNMIAYSN ESNSLTIYKF DKKTKNWTKD EESALCLXXX DATA SEQUENCE XADFTDMDVV CGDGGIAAIL KTNDSFNIVA LTP 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 171 A HA 0.000 nan 4.320 nan 0.000 0.244 171 A C 0.000 177.566 177.584 -0.030 0.000 1.274 171 A CA 0.000 52.004 52.037 -0.056 0.000 0.836 171 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 172 P HA 0.671 nan 4.420 nan 0.000 0.292 172 P C -0.636 176.727 177.300 0.105 0.000 1.283 172 P CA -0.260 62.857 63.100 0.028 0.000 0.835 172 P CB 1.148 32.852 31.700 0.007 0.000 1.017 173 K N 1.497 121.952 120.400 0.092 0.000 2.401 173 K HA 0.133 4.454 4.320 0.001 0.000 0.278 173 K C -0.522 176.230 176.600 0.253 0.000 1.018 173 K CA 0.072 56.440 56.287 0.134 0.000 0.981 173 K CB 0.138 32.684 32.500 0.076 0.000 0.933 173 K HN 0.367 nan 8.250 nan 0.000 0.477 174 W N 5.946 127.248 121.300 0.002 0.000 2.381 174 W HA 0.094 4.755 4.660 0.001 0.000 0.321 174 W C -1.619 174.901 176.519 0.002 0.000 1.407 174 W CA -2.019 55.329 57.345 0.005 0.000 1.274 174 W CB -0.541 28.934 29.460 0.025 0.000 1.310 174 W HN 0.501 nan 8.180 nan 0.000 0.551 175 P HA 0.067 nan 4.420 nan 0.000 0.269 175 P C -0.074 177.260 177.300 0.056 0.000 1.215 175 P CA -0.163 62.965 63.100 0.047 0.000 0.780 175 P CB 0.676 32.361 31.700 -0.024 0.000 0.898 176 I N -0.215 120.381 120.570 0.044 0.000 2.662 176 I HA 0.153 4.323 4.170 0.001 0.000 0.285 176 I C -0.406 175.718 176.117 0.012 0.000 1.161 176 I CA 0.049 61.371 61.300 0.037 0.000 1.415 176 I CB -0.486 37.529 38.000 0.026 0.000 1.385 176 I HN -0.005 nan 8.210 nan 0.000 0.552 177 L N 6.980 128.212 121.223 0.015 0.000 2.457 177 L HA 0.349 4.690 4.340 0.001 0.000 0.266 177 L C 0.430 177.300 176.870 0.001 0.000 0.979 177 L CA -0.097 54.739 54.840 -0.007 0.000 0.857 177 L CB 1.411 43.450 42.059 -0.033 0.000 1.213 177 L HN 0.658 nan 8.230 nan 0.000 0.418 178 K N 1.389 121.787 120.400 -0.004 0.000 2.360 178 K HA 0.325 4.645 4.320 0.001 0.000 0.196 178 K C -0.062 176.537 176.600 -0.001 0.000 1.049 178 K CA 0.185 56.472 56.287 -0.000 0.000 1.049 178 K CB 0.602 33.102 32.500 0.000 0.000 0.881 178 K HN 0.504 nan 8.250 nan 0.000 0.542 179 N N 1.372 120.067 118.700 -0.008 0.000 2.321 179 N HA 0.304 5.044 4.740 0.001 0.000 0.299 179 N C -1.218 174.284 175.510 -0.014 0.000 1.048 179 N CA -0.603 52.443 53.050 -0.008 0.000 0.836 179 N CB 1.999 40.480 38.487 -0.010 0.000 1.269 179 N HN -0.018 nan 8.380 nan 0.000 0.486 180 L N -1.158 120.061 121.223 -0.006 0.000 2.370 180 L HA 0.765 5.106 4.340 0.001 0.000 0.266 180 L C -0.154 176.712 176.870 -0.007 0.000 1.002 180 L CA -0.832 54.001 54.840 -0.011 0.000 0.818 180 L CB 1.825 43.883 42.059 -0.001 0.000 1.325 180 L HN 0.528 nan 8.230 nan 0.000 0.418 181 E N 2.256 122.447 120.200 -0.016 0.000 2.317 181 E HA 0.558 4.908 4.350 0.001 0.000 0.270 181 E C -1.347 175.244 176.600 -0.014 0.000 0.885 181 E CA -0.990 55.404 56.400 -0.011 0.000 0.760 181 E CB 2.726 32.418 29.700 -0.012 0.000 1.227 181 E HN 0.735 nan 8.360 nan 0.000 0.434 182 L N 3.784 125.003 121.223 -0.006 0.000 2.315 182 L HA 0.178 4.519 4.340 0.001 0.000 0.283 182 L C 0.345 177.211 176.870 -0.008 0.000 1.089 182 L CA -0.205 54.630 54.840 -0.008 0.000 0.833 182 L CB 0.359 42.419 42.059 0.002 0.000 1.170 182 L HN 0.739 nan 8.230 nan 0.000 0.442 183 L N 3.503 124.720 121.223 -0.009 0.000 2.316 183 L HA 0.219 4.559 4.340 0.001 0.000 0.207 183 L C 0.278 177.153 176.870 0.008 0.000 1.070 183 L CA 0.257 55.096 54.840 -0.001 0.000 0.820 183 L CB -0.024 42.033 42.059 -0.003 0.000 0.992 183 L HN 0.596 nan 8.230 nan 0.000 0.466 184 Q N -0.221 119.584 119.800 0.010 0.000 2.320 184 Q HA 0.621 4.962 4.340 0.001 0.000 0.272 184 Q C -1.460 174.513 176.000 -0.046 0.000 1.023 184 Q CA -0.148 55.660 55.803 0.008 0.000 0.855 184 Q CB 2.924 31.713 28.738 0.085 0.000 1.367 184 Q HN 0.083 nan 8.270 nan 0.000 0.406 185 A N 2.425 125.176 122.820 -0.116 0.000 2.374 185 A HA 0.799 5.119 4.320 0.001 0.000 0.305 185 A C -0.945 176.432 177.584 -0.344 0.000 1.053 185 A CA -0.371 51.534 52.037 -0.221 0.000 0.726 185 A CB 1.549 20.481 19.000 -0.113 0.000 1.229 185 A HN 0.615 nan 8.150 nan 0.000 0.431 186 Q N 1.117 120.518 119.800 -0.665 0.000 2.482 186 Q HA 0.285 4.626 4.340 0.001 0.000 0.286 186 Q C -1.207 174.485 176.000 -0.514 0.000 1.007 186 Q CA -1.115 54.335 55.803 -0.587 0.000 0.801 186 Q CB 1.968 30.349 28.738 -0.595 0.000 1.455 186 Q HN 0.816 nan 8.270 nan 0.000 0.398 187 N N 1.030 119.615 118.700 -0.192 0.000 2.467 187 N HA 0.362 5.103 4.740 0.001 0.000 0.262 187 N C -0.858 174.787 175.510 0.224 0.000 1.234 187 N CA 0.284 53.336 53.050 0.002 0.000 0.952 187 N CB 0.666 39.150 38.487 -0.005 0.000 1.158 187 N HN 0.518 nan 8.380 nan 0.000 0.463 188 Y N -2.848 117.527 120.300 0.124 0.000 2.728 188 Y HA 0.571 5.122 4.550 0.001 0.000 0.330 188 Y C -1.155 174.812 175.900 0.110 0.000 1.234 188 Y CA -1.139 57.073 58.100 0.187 0.000 1.070 188 Y CB 0.857 39.543 38.460 0.377 0.000 1.300 188 Y HN 0.245 nan 8.280 nan 0.000 0.467 189 S N 1.762 117.314 115.700 -0.248 0.000 2.532 189 S HA 0.246 4.716 4.470 0.001 0.000 0.318 189 S C 0.677 175.017 174.600 -0.434 0.000 1.083 189 S CA -0.814 57.211 58.200 -0.292 0.000 1.131 189 S CB 0.761 63.934 63.200 -0.046 0.000 0.973 189 S HN 0.766 nan 8.310 nan 0.000 0.468 190 R N 2.994 123.085 120.500 -0.681 0.000 2.193 190 R HA -0.019 4.321 4.340 0.001 0.000 0.229 190 R C 0.611 176.857 176.300 -0.090 0.000 1.110 190 R CA 1.288 57.157 56.100 -0.385 0.000 0.988 190 R CB -0.278 29.866 30.300 -0.259 0.000 0.871 190 R HN 0.419 nan 8.270 nan 0.000 0.458 191 N N 0.763 119.417 118.700 -0.078 0.000 2.398 191 N HA 0.081 4.822 4.740 0.001 0.000 0.188 191 N C -0.053 175.453 175.510 -0.007 0.000 1.122 191 N CA 0.359 53.394 53.050 -0.025 0.000 0.866 191 N CB 0.384 38.859 38.487 -0.020 0.000 0.970 191 N HN 0.276 nan 8.380 nan 0.000 0.462 192 I N 1.930 122.500 120.570 -0.001 0.000 2.269 192 I HA 0.065 4.236 4.170 0.001 0.000 0.293 192 I C 0.581 176.686 176.117 -0.018 0.000 1.106 192 I CA -0.245 61.052 61.300 -0.006 0.000 1.248 192 I CB 0.409 38.405 38.000 -0.006 0.000 1.444 192 I HN -0.301 nan 8.210 nan 0.000 0.497 193 K N 5.184 125.536 120.400 -0.080 0.000 2.351 193 K HA 0.136 4.456 4.320 0.001 0.000 0.287 193 K C -0.398 176.058 176.600 -0.240 0.000 1.068 193 K CA 0.217 56.383 56.287 -0.202 0.000 0.998 193 K CB 0.363 32.685 32.500 -0.295 0.000 0.968 193 K HN 0.452 nan 8.250 nan 0.000 0.464 194 T N 5.223 119.676 114.554 -0.169 0.000 2.821 194 T HA 0.269 4.619 4.350 0.001 0.000 0.307 194 T C -0.281 174.389 174.700 -0.050 0.000 1.034 194 T CA -0.520 61.558 62.100 -0.037 0.000 0.953 194 T CB -0.077 68.856 68.868 0.110 0.000 0.968 194 T HN 0.193 nan 8.240 nan 0.000 0.462 195 F N 5.154 125.189 119.950 0.142 0.000 2.529 195 F HA 0.277 4.804 4.527 0.001 0.000 0.365 195 F C -1.412 174.523 175.800 0.225 0.000 1.102 195 F CA -2.174 55.930 58.000 0.173 0.000 1.271 195 F CB 0.211 39.334 39.000 0.205 0.000 1.120 195 F HN 0.312 nan 8.300 nan 0.000 0.579 196 P HA 0.037 nan 4.420 nan 0.000 0.276 196 P C -1.278 176.207 177.300 0.309 0.000 1.253 196 P CA -0.080 63.158 63.100 0.231 0.000 0.766 196 P CB -0.122 31.660 31.700 0.137 0.000 0.845 197 Y N 0.951 121.391 120.300 0.233 0.000 2.320 197 Y HA 0.636 5.187 4.550 0.001 0.000 0.334 197 Y C 0.412 176.379 175.900 0.112 0.000 1.055 197 Y CA -1.713 56.467 58.100 0.133 0.000 1.143 197 Y CB 0.723 39.133 38.460 -0.083 0.000 1.193 197 Y HN 0.103 nan 8.280 nan 0.000 0.477 198 K N 2.350 122.849 120.400 0.164 0.000 2.202 198 K HA 0.357 4.677 4.320 0.001 0.000 0.264 198 K C -1.070 175.650 176.600 0.201 0.000 1.010 198 K CA -0.243 56.149 56.287 0.175 0.000 0.940 198 K CB 0.816 33.390 32.500 0.122 0.000 0.983 198 K HN 0.937 nan 8.250 nan 0.000 0.475 199 E N 2.155 122.600 120.200 0.408 0.000 2.352 199 E HA 0.270 4.621 4.350 0.001 0.000 0.280 199 E C -1.624 175.218 176.600 0.404 0.000 0.930 199 E CA -0.970 55.678 56.400 0.413 0.000 0.765 199 E CB 0.717 30.637 29.700 0.366 0.000 1.219 199 E HN 0.377 nan 8.360 nan 0.000 0.434 200 L N 1.631 122.983 121.223 0.216 0.000 2.292 200 L HA 0.534 4.874 4.340 0.001 0.000 0.284 200 L C 0.205 177.046 176.870 -0.049 0.000 1.065 200 L CA -0.466 54.306 54.840 -0.114 0.000 0.806 200 L CB 0.404 42.246 42.059 -0.362 0.000 1.175 200 L HN 0.400 nan 8.230 nan 0.000 0.431 201 N N 2.101 120.722 118.700 -0.132 0.000 2.260 201 N HA 0.028 4.769 4.740 0.001 0.000 0.230 201 N C 0.523 175.952 175.510 -0.136 0.000 1.323 201 N CA -0.015 52.951 53.050 -0.140 0.000 0.897 201 N CB 0.635 38.900 38.487 -0.369 0.000 1.146 201 N HN 0.654 nan 8.380 nan 0.000 0.460 202 K N -0.057 120.282 120.400 -0.102 0.000 2.486 202 K HA 0.002 4.322 4.320 0.001 0.000 0.194 202 K C 0.932 177.449 176.600 -0.137 0.000 1.033 202 K CA 0.172 56.406 56.287 -0.088 0.000 1.004 202 K CB 0.145 32.617 32.500 -0.047 0.000 0.798 202 K HN 0.289 nan 8.250 nan 0.000 0.495 203 S N -0.092 115.465 115.700 -0.239 0.000 2.690 203 S HA 0.275 4.746 4.470 0.001 0.000 0.285 203 S C 0.371 174.750 174.600 -0.370 0.000 1.135 203 S CA -0.543 57.465 58.200 -0.319 0.000 1.020 203 S CB 0.716 63.628 63.200 -0.480 0.000 1.159 203 S HN -0.041 nan 8.310 nan 0.000 0.534 204 M N 1.961 121.348 119.600 -0.355 0.000 2.637 204 M HA 0.359 4.839 4.480 0.001 0.000 0.286 204 M C -1.325 174.860 176.300 -0.192 0.000 1.246 204 M CA -0.470 54.688 55.300 -0.236 0.000 0.978 204 M CB -1.143 31.398 32.600 -0.098 0.000 1.417 204 M HN 0.546 nan 8.290 nan 0.000 0.487 205 Y N -3.154 117.072 120.300 -0.124 0.000 2.630 205 Y HA 0.715 5.265 4.550 0.001 0.000 0.337 205 Y C -1.201 174.591 175.900 -0.180 0.000 1.051 205 Y CA -2.254 55.778 58.100 -0.114 0.000 1.121 205 Y CB 0.369 38.833 38.460 0.007 0.000 1.299 205 Y HN 0.013 nan 8.280 nan 0.000 0.498 206 Y N 1.007 121.501 120.300 0.324 0.000 2.320 206 Y HA 0.340 4.890 4.550 0.001 0.000 0.334 206 Y C -0.458 175.583 175.900 0.236 0.000 1.055 206 Y CA -0.614 57.627 58.100 0.235 0.000 1.143 206 Y CB 0.902 39.468 38.460 0.175 0.000 1.193 206 Y HN 0.514 nan 8.280 nan 0.000 0.477 207 D N 2.844 123.454 120.400 0.350 0.000 2.198 207 D HA 0.142 4.783 4.640 0.001 0.000 0.245 207 D C -0.464 175.932 176.300 0.159 0.000 1.079 207 D CA -0.782 53.330 54.000 0.187 0.000 0.854 207 D CB 1.756 42.593 40.800 0.061 0.000 1.148 207 D HN 0.255 nan 8.370 nan 0.000 0.456 208 K N 1.996 122.424 120.400 0.047 0.000 2.349 208 K HA 0.136 4.457 4.320 0.001 0.000 0.288 208 K C -1.188 175.324 176.600 -0.146 0.000 1.058 208 K CA -0.259 56.035 56.287 0.011 0.000 0.953 208 K CB 0.242 32.750 32.500 0.013 0.000 0.997 208 K HN 0.277 nan 8.250 nan 0.000 0.477 209 W N 4.480 125.583 121.300 -0.328 0.000 2.338 209 W HA 0.347 5.007 4.660 0.001 0.000 0.307 209 W C -0.548 175.719 176.519 -0.420 0.000 1.167 209 W CA -0.617 56.435 57.345 -0.488 0.000 1.208 209 W CB 1.120 29.974 29.460 -1.011 0.000 1.228 209 W HN 0.142 nan 8.180 nan 0.000 0.499 210 V N 4.232 124.111 119.914 -0.059 0.000 2.532 210 V HA 0.486 4.606 4.120 0.001 0.000 0.295 210 V C -0.272 175.828 176.094 0.011 0.000 1.041 210 V CA -0.954 61.323 62.300 -0.038 0.000 0.926 210 V CB 1.464 33.241 31.823 -0.077 0.000 0.992 210 V HN 0.661 nan 8.190 nan 0.000 0.457 211 C N 6.491 125.809 119.300 0.030 0.000 2.609 211 C HA 0.849 5.309 4.460 0.001 0.000 0.313 211 C C -0.589 174.410 174.990 0.015 0.000 1.175 211 C CA -0.547 58.527 59.018 0.094 0.000 1.434 211 C CB 1.069 28.965 27.740 0.260 0.000 2.005 211 C HN 0.955 nan 8.230 nan 0.000 0.471 212 M N 4.526 124.110 119.600 -0.027 0.000 2.464 212 M HA 0.563 5.044 4.480 0.001 0.000 0.308 212 M C -0.814 175.539 176.300 0.088 0.000 1.127 212 M CA -0.079 55.170 55.300 -0.085 0.000 0.913 212 M CB 1.889 34.149 32.600 -0.566 0.000 1.689 212 M HN 0.802 nan 8.290 nan 0.000 0.445 213 C N 3.250 122.627 119.300 0.129 0.000 2.345 213 C HA 0.642 5.102 4.460 0.001 0.000 0.323 213 C C -0.652 174.363 174.990 0.042 0.000 1.276 213 C CA -0.606 58.387 59.018 -0.041 0.000 1.543 213 C CB 0.775 28.446 27.740 -0.115 0.000 2.211 213 C HN 0.907 nan 8.230 nan 0.000 0.493 214 R N 4.758 125.257 120.500 -0.001 0.000 2.265 214 R HA 0.447 4.787 4.340 0.001 0.000 0.328 214 R C -1.008 175.269 176.300 -0.038 0.000 0.969 214 R CA -0.144 55.983 56.100 0.046 0.000 0.832 214 R CB 0.866 31.228 30.300 0.103 0.000 1.139 214 R HN 0.871 nan 8.270 nan 0.000 0.457 215 C N 5.038 124.246 119.300 -0.153 0.000 2.223 215 C HA 0.464 4.925 4.460 0.001 0.000 0.324 215 C C -0.382 174.515 174.990 -0.156 0.000 1.196 215 C CA -0.162 58.681 59.018 -0.292 0.000 1.628 215 C CB -0.400 26.895 27.740 -0.740 0.000 2.229 215 C HN 0.924 nan 8.230 nan 0.000 0.486 216 E N 3.709 123.909 120.200 -0.001 0.000 2.321 216 E HA 0.273 4.623 4.350 0.001 0.000 0.278 216 E C -0.499 176.151 176.600 0.083 0.000 0.902 216 E CA -0.346 56.087 56.400 0.055 0.000 0.758 216 E CB 0.964 30.689 29.700 0.042 0.000 1.213 216 E HN 0.691 nan 8.360 nan 0.000 0.426 217 D N 3.012 123.451 120.400 0.065 0.000 2.945 217 D HA -0.205 4.436 4.640 0.001 0.000 0.225 217 D C 0.610 176.936 176.300 0.043 0.000 1.158 217 D CA 1.550 55.583 54.000 0.055 0.000 0.805 217 D CB -1.225 39.610 40.800 0.059 0.000 1.098 217 D HN 0.998 nan 8.370 nan 0.000 0.426 218 G N -1.164 107.656 108.800 0.033 0.000 2.148 218 G HA2 -0.069 3.891 3.960 0.001 0.000 0.254 218 G HA3 -0.069 3.891 3.960 0.001 0.000 0.254 218 G C 0.299 175.188 174.900 -0.019 0.000 0.981 218 G CA 0.797 45.906 45.100 0.014 0.000 0.670 218 G HN 1.195 nan 8.290 nan 0.000 0.528 219 A N -0.465 122.330 122.820 -0.043 0.000 2.355 219 A HA 0.882 5.202 4.320 0.001 0.000 0.324 219 A C -0.127 177.299 177.584 -0.263 0.000 1.117 219 A CA -0.715 51.228 52.037 -0.156 0.000 0.785 219 A CB 1.222 20.099 19.000 -0.204 0.000 1.254 219 A HN 0.755 nan 8.150 nan 0.000 0.453 220 L N 1.855 122.860 121.223 -0.363 0.000 2.295 220 L HA 0.469 4.809 4.340 0.001 0.000 0.285 220 L C -0.880 175.544 176.870 -0.743 0.000 1.035 220 L CA -0.490 54.046 54.840 -0.506 0.000 0.806 220 L CB 1.218 43.022 42.059 -0.426 0.000 1.214 220 L HN 0.760 nan 8.230 nan 0.000 0.426 221 H N 3.010 121.803 119.070 -0.462 0.000 2.638 221 H HA 0.436 4.993 4.556 0.001 0.000 0.317 221 H C -1.182 173.931 175.328 -0.358 0.000 1.006 221 H CA -0.262 55.627 56.048 -0.265 0.000 1.222 221 H CB 0.868 30.576 29.762 -0.090 0.000 1.419 221 H HN 0.283 nan 8.280 nan 0.000 0.489 222 F N 1.635 121.664 119.950 0.132 0.000 2.388 222 F HA 0.299 4.826 4.527 0.001 0.000 0.358 222 F C 0.727 176.604 175.800 0.129 0.000 1.122 222 F CA -0.693 57.371 58.000 0.108 0.000 1.056 222 F CB 1.675 40.711 39.000 0.059 0.000 1.155 222 F HN 0.343 nan 8.300 nan 0.000 0.461 223 T N 3.894 118.611 114.554 0.273 0.000 2.771 223 T HA 0.616 4.967 4.350 0.001 0.000 0.281 223 T C -0.621 174.183 174.700 0.173 0.000 0.982 223 T CA -0.325 61.907 62.100 0.221 0.000 0.978 223 T CB 0.594 69.610 68.868 0.247 0.000 0.930 223 T HN 0.706 nan 8.240 nan 0.000 0.447 224 Q N 2.924 122.865 119.800 0.235 0.000 2.423 224 Q HA 0.782 5.122 4.340 0.001 0.000 0.278 224 Q C -1.448 174.767 176.000 0.359 0.000 1.097 224 Q CA -1.106 54.888 55.803 0.319 0.000 0.809 224 Q CB 2.326 31.337 28.738 0.455 0.000 1.391 224 Q HN 0.621 nan 8.270 nan 0.000 0.428 225 L N -1.059 120.307 121.223 0.239 0.000 2.653 225 L HA 0.495 4.835 4.340 0.001 0.000 0.257 225 L C -0.345 176.185 176.870 -0.567 0.000 0.969 225 L CA -0.864 53.891 54.840 -0.142 0.000 0.869 225 L CB 0.805 42.793 42.059 -0.117 0.000 1.439 225 L HN 0.787 nan 8.230 nan 0.000 0.414 226 K N -0.655 119.101 120.400 -1.072 0.000 2.425 226 K HA 0.319 4.640 4.320 0.001 0.000 0.201 226 K C -0.826 175.466 176.600 -0.515 0.000 1.128 226 K CA 0.724 56.409 56.287 -1.004 0.000 1.000 226 K CB 0.879 32.404 32.500 -1.626 0.000 0.961 226 K HN 0.902 nan 8.250 nan 0.000 0.555 227 D N -0.498 119.650 120.400 -0.420 0.000 2.851 227 D HA -0.001 4.640 4.640 0.001 0.000 0.339 227 D C 0.263 176.444 176.300 -0.199 0.000 1.347 227 D CA -0.218 53.625 54.000 -0.260 0.000 0.888 227 D CB 0.616 41.285 40.800 -0.219 0.000 1.431 227 D HN -0.125 nan 8.370 nan 0.000 0.509 228 S N -1.375 114.231 115.700 -0.156 0.000 2.527 228 S HA -0.054 4.416 4.470 0.001 0.000 0.222 228 S C 1.477 176.028 174.600 -0.082 0.000 0.985 228 S CA 0.755 58.886 58.200 -0.114 0.000 0.921 228 S CB -0.248 62.884 63.200 -0.112 0.000 0.772 228 S HN 0.524 nan 8.310 nan 0.000 0.529 229 K N 1.543 121.892 120.400 -0.085 0.000 2.062 229 K HA 0.005 4.326 4.320 0.001 0.000 0.205 229 K C -0.347 176.238 176.600 -0.024 0.000 1.051 229 K CA 1.175 57.432 56.287 -0.050 0.000 0.941 229 K CB -0.013 32.460 32.500 -0.046 0.000 0.719 229 K HN 0.344 nan 8.250 nan 0.000 0.440 230 T N 1.351 115.885 114.554 -0.034 0.000 2.815 230 T HA 0.454 4.805 4.350 0.001 0.000 0.289 230 T C -0.561 174.167 174.700 0.046 0.000 1.000 230 T CA -0.596 61.521 62.100 0.028 0.000 0.958 230 T CB 1.450 70.368 68.868 0.083 0.000 0.944 230 T HN 0.047 nan 8.240 nan 0.000 0.442 231 I N 2.970 123.590 120.570 0.083 0.000 2.389 231 I HA 0.371 4.541 4.170 0.001 0.000 0.288 231 I C 0.147 176.363 176.117 0.164 0.000 0.999 231 I CA -0.595 60.779 61.300 0.122 0.000 1.129 231 I CB 1.779 39.833 38.000 0.091 0.000 1.288 231 I HN 0.490 nan 8.210 nan 0.000 0.444 232 T N 3.220 117.911 114.554 0.229 0.000 2.859 232 T HA 0.490 4.840 4.350 0.001 0.000 0.281 232 T C -0.011 174.804 174.700 0.192 0.000 1.005 232 T CA -0.588 61.630 62.100 0.197 0.000 1.025 232 T CB 1.561 70.550 68.868 0.201 0.000 0.977 232 T HN 0.683 nan 8.240 nan 0.000 0.458 233 T N 0.961 115.615 114.554 0.166 0.000 2.809 233 T HA 0.705 5.055 4.350 0.001 0.000 0.284 233 T C -0.609 174.198 174.700 0.177 0.000 0.992 233 T CA -0.692 61.522 62.100 0.191 0.000 0.957 233 T CB 0.176 69.158 68.868 0.191 0.000 0.942 233 T HN 0.317 nan 8.240 nan 0.000 0.439 234 I N 3.450 124.148 120.570 0.214 0.000 2.392 234 I HA 0.453 4.624 4.170 0.001 0.000 0.295 234 I C 0.498 176.749 176.117 0.223 0.000 0.985 234 I CA -0.094 61.318 61.300 0.187 0.000 1.221 234 I CB 2.211 40.294 38.000 0.138 0.000 1.366 234 I HN 0.736 nan 8.210 nan 0.000 0.467 235 T N 3.987 118.610 114.554 0.115 0.000 2.823 235 T HA 0.604 4.955 4.350 0.001 0.000 0.279 235 T C -0.334 174.364 174.700 -0.004 0.000 0.998 235 T CA -0.518 61.567 62.100 -0.025 0.000 0.994 235 T CB 1.380 70.206 68.868 -0.071 0.000 0.960 235 T HN 0.531 nan 8.240 nan 0.000 0.448 236 T N 4.297 118.824 114.554 -0.044 0.000 2.916 236 T HA 0.573 4.923 4.350 0.001 0.000 0.305 236 T C -2.648 172.021 174.700 -0.052 0.000 1.119 236 T CA -1.319 60.793 62.100 0.021 0.000 1.008 236 T CB 2.042 71.023 68.868 0.188 0.000 1.129 236 T HN 0.312 nan 8.240 nan 0.000 0.480 237 P HA 0.231 nan 4.420 nan 0.000 0.274 237 P C -0.826 176.472 177.300 -0.004 0.000 1.246 237 P CA -0.538 62.544 63.100 -0.030 0.000 0.795 237 P CB 0.533 32.226 31.700 -0.011 0.000 1.006 238 N N 1.580 120.277 118.700 -0.005 0.000 2.437 238 N HA 0.178 4.918 4.740 0.001 0.000 0.243 238 N C -1.610 173.935 175.510 0.058 0.000 1.041 238 N CA -2.141 50.935 53.050 0.044 0.000 0.940 238 N CB -0.039 38.466 38.487 0.031 0.000 1.133 238 N HN 0.131 nan 8.380 nan 0.000 0.506 239 P HA -0.108 nan 4.420 nan 0.000 0.218 239 P C -0.173 177.093 177.300 -0.057 0.000 1.146 239 P CA 0.972 64.088 63.100 0.026 0.000 0.813 239 P CB 0.240 31.977 31.700 0.062 0.000 0.778 240 R N -0.113 120.333 120.500 -0.091 0.000 2.389 240 R HA 0.125 4.466 4.340 0.001 0.000 0.295 240 R C 1.522 177.773 176.300 -0.081 0.000 1.075 240 R CA 0.314 56.296 56.100 -0.197 0.000 1.005 240 R CB -0.653 29.456 30.300 -0.320 0.000 0.987 240 R HN 0.147 nan 8.270 nan 0.000 0.452 241 T N -0.879 113.624 114.554 -0.085 0.000 2.915 241 T HA -0.056 4.295 4.350 0.001 0.000 0.269 241 T C 1.680 176.365 174.700 -0.026 0.000 1.071 241 T CA 1.029 63.102 62.100 -0.045 0.000 1.132 241 T CB 0.013 68.853 68.868 -0.046 0.000 0.878 241 T HN 0.588 nan 8.240 nan 0.000 0.479 242 G N 0.519 109.301 108.800 -0.029 0.000 2.813 242 G HA2 0.390 4.351 3.960 0.001 0.000 0.209 242 G HA3 0.390 4.351 3.960 0.001 0.000 0.209 242 G C 1.287 176.201 174.900 0.024 0.000 1.150 242 G CA 0.058 45.154 45.100 -0.005 0.000 0.785 242 G HN 1.073 nan 8.290 nan 0.000 0.535 243 G N 0.499 109.320 108.800 0.035 0.000 2.155 243 G HA2 -0.288 3.673 3.960 0.001 0.000 0.257 243 G HA3 -0.288 3.673 3.960 0.001 0.000 0.257 243 G C 0.288 175.291 174.900 0.172 0.000 0.983 243 G CA 0.524 45.674 45.100 0.084 0.000 0.676 243 G HN 0.917 nan 8.290 nan 0.000 0.528 244 E N 0.178 120.474 120.200 0.161 0.000 2.404 244 E HA 0.411 4.762 4.350 0.001 0.000 0.261 244 E C 0.063 176.908 176.600 0.409 0.000 1.074 244 E CA -0.547 55.993 56.400 0.234 0.000 0.917 244 E CB 0.518 30.308 29.700 0.150 0.000 0.965 244 E HN 0.600 nan 8.360 nan 0.000 0.433 245 H N 2.115 121.260 119.070 0.125 0.000 2.610 245 H HA 0.169 4.726 4.556 0.001 0.000 0.336 245 H C -1.813 173.518 175.328 0.005 0.000 1.087 245 H CA -2.296 53.794 56.048 0.069 0.000 1.405 245 H CB 0.764 30.531 29.762 0.008 0.000 1.460 245 H HN 0.479 nan 8.280 nan 0.000 0.538 246 P HA 0.000 nan 4.420 nan 0.000 0.271 246 P C 0.127 177.332 177.300 -0.159 0.000 1.216 246 P CA -0.056 62.777 63.100 -0.445 0.000 0.776 246 P CB 1.126 32.474 31.700 -0.587 0.000 0.881 247 A N 4.317 127.058 122.820 -0.132 0.000 1.897 247 A HA 0.042 4.362 4.320 0.001 0.000 0.215 247 A C 1.124 178.670 177.584 -0.063 0.000 1.181 247 A CA 1.156 53.160 52.037 -0.054 0.000 0.620 247 A CB -0.461 18.527 19.000 -0.020 0.000 0.821 247 A HN 0.577 nan 8.150 nan 0.000 0.443 248 I N -0.446 120.077 120.570 -0.079 0.000 2.582 248 I HA 0.441 4.612 4.170 0.001 0.000 0.292 248 I C -1.337 174.756 176.117 -0.041 0.000 1.066 248 I CA -0.437 60.838 61.300 -0.041 0.000 1.053 248 I CB 2.290 40.324 38.000 0.056 0.000 1.241 248 I HN 0.062 nan 8.210 nan 0.000 0.421 249 I N 4.273 124.849 120.570 0.010 0.000 2.498 249 I HA 0.447 4.617 4.170 0.001 0.000 0.290 249 I C -0.506 175.667 176.117 0.094 0.000 1.032 249 I CA -0.347 60.976 61.300 0.038 0.000 1.073 249 I CB 2.152 40.231 38.000 0.131 0.000 1.251 249 I HN 0.444 nan 8.210 nan 0.000 0.426 250 S N 5.505 121.224 115.700 0.031 0.000 2.540 250 S HA 0.530 5.000 4.470 0.001 0.000 0.275 250 S C -0.775 173.765 174.600 -0.100 0.000 1.123 250 S CA -0.764 57.468 58.200 0.054 0.000 0.907 250 S CB 1.891 65.156 63.200 0.108 0.000 1.081 250 S HN 0.538 nan 8.310 nan 0.000 0.476 251 R N 1.682 122.101 120.500 -0.134 0.000 2.438 251 R HA 0.489 4.830 4.340 0.001 0.000 0.287 251 R C 0.574 176.771 176.300 -0.172 0.000 1.077 251 R CA 0.044 55.986 56.100 -0.264 0.000 1.034 251 R CB 0.973 30.971 30.300 -0.502 0.000 0.993 251 R HN 0.720 nan 8.270 nan 0.000 0.459 252 G N 3.153 111.803 108.800 -0.249 0.000 2.735 252 G HA2 0.510 4.471 3.960 0.001 0.000 0.301 252 G HA3 0.510 4.471 3.960 0.001 0.000 0.301 252 G C -2.685 171.943 174.900 -0.455 0.000 1.279 252 G CA -1.304 43.590 45.100 -0.343 0.000 1.019 252 G HN 0.312 nan 8.290 nan 0.000 0.497 253 P HA 0.259 nan 4.420 nan 0.000 0.271 253 P C -0.121 176.959 177.300 -0.367 0.000 1.218 253 P CA -0.009 62.823 63.100 -0.446 0.000 0.780 253 P CB 0.681 32.142 31.700 -0.398 0.000 0.901 254 C N 1.459 120.608 119.300 -0.252 0.000 4.354 254 C HA -0.138 4.323 4.460 0.001 0.000 0.307 254 C C 0.732 175.600 174.990 -0.203 0.000 1.318 254 C CA 0.620 59.519 59.018 -0.199 0.000 2.060 254 C CB -3.302 24.330 27.740 -0.180 0.000 1.283 254 C HN 0.973 nan 8.230 nan 0.000 0.723 255 N N -1.944 116.628 118.700 -0.213 0.000 2.753 255 N HA -0.216 4.524 4.740 0.001 0.000 0.251 255 N C 0.019 175.393 175.510 -0.226 0.000 1.097 255 N CA 1.087 54.011 53.050 -0.211 0.000 0.786 255 N CB -0.483 37.909 38.487 -0.159 0.000 1.137 255 N HN 0.790 nan 8.380 nan 0.000 0.566 256 R N 0.501 120.838 120.500 -0.272 0.000 2.438 256 R HA 0.422 4.762 4.340 0.001 0.000 0.287 256 R C -0.582 175.557 176.300 -0.268 0.000 1.077 256 R CA -0.275 55.662 56.100 -0.272 0.000 1.034 256 R CB 0.704 30.773 30.300 -0.385 0.000 0.993 256 R HN 0.018 nan 8.270 nan 0.000 0.459 257 L N 4.337 125.432 121.223 -0.214 0.000 2.376 257 L HA 0.378 4.718 4.340 0.001 0.000 0.275 257 L C -1.190 175.585 176.870 -0.158 0.000 0.987 257 L CA -0.383 54.326 54.840 -0.219 0.000 0.828 257 L CB 1.764 43.688 42.059 -0.224 0.000 1.249 257 L HN 0.481 nan 8.230 nan 0.000 0.409 258 L N 6.036 127.155 121.223 -0.173 0.000 2.265 258 L HA 0.489 4.830 4.340 0.001 0.000 0.288 258 L C -0.777 176.011 176.870 -0.138 0.000 1.058 258 L CA -0.269 54.453 54.840 -0.196 0.000 0.809 258 L CB 0.820 42.677 42.059 -0.336 0.000 1.179 258 L HN 0.438 nan 8.230 nan 0.000 0.429 259 L N 5.255 126.414 121.223 -0.105 0.000 2.342 259 L HA 0.438 4.778 4.340 0.001 0.000 0.276 259 L C -0.610 176.143 176.870 -0.195 0.000 0.997 259 L CA -0.551 54.199 54.840 -0.152 0.000 0.838 259 L CB 1.843 43.850 42.059 -0.087 0.000 1.224 259 L HN 0.425 nan 8.230 nan 0.000 0.416 260 L N 3.893 124.976 121.223 -0.233 0.000 2.265 260 L HA 0.485 4.826 4.340 0.001 0.000 0.288 260 L C -1.086 175.626 176.870 -0.264 0.000 1.058 260 L CA 0.312 55.065 54.840 -0.145 0.000 0.809 260 L CB 0.385 42.413 42.059 -0.052 0.000 1.179 260 L HN 0.265 nan 8.230 nan 0.000 0.429 261 Y N 4.881 125.184 120.300 0.005 0.000 2.528 261 Y HA 0.600 5.151 4.550 0.001 0.000 0.335 261 Y C -1.969 173.934 175.900 0.005 0.000 1.093 261 Y CA -2.399 55.707 58.100 0.011 0.000 1.134 261 Y CB 0.856 39.320 38.460 0.007 0.000 1.253 261 Y HN 0.572 nan 8.280 nan 0.000 0.478 262 P HA 0.085 nan 4.420 nan 0.000 0.266 262 P C 0.410 177.756 177.300 0.077 0.000 1.193 262 P CA 1.403 64.561 63.100 0.097 0.000 0.770 262 P CB 0.411 32.160 31.700 0.082 0.000 0.836 263 G N 1.857 110.682 108.800 0.042 0.000 2.136 263 G HA2 -0.280 3.681 3.960 0.001 0.000 0.242 263 G HA3 -0.280 3.681 3.960 0.001 0.000 0.242 263 G C 0.249 175.151 174.900 0.003 0.000 0.989 263 G CA -0.001 45.111 45.100 0.020 0.000 0.682 263 G HN 0.598 nan 8.290 nan 0.000 0.522 264 N N -0.676 118.024 118.700 0.000 0.000 2.738 264 N HA -0.157 4.583 4.740 0.001 0.000 0.249 264 N C 0.157 175.641 175.510 -0.043 0.000 1.047 264 N CA 1.898 54.919 53.050 -0.048 0.000 0.707 264 N CB -0.969 37.452 38.487 -0.112 0.000 0.937 264 N HN 0.932 nan 8.380 nan 0.000 0.545 265 Q N 0.024 119.841 119.800 0.028 0.000 2.322 265 Q HA 0.634 4.974 4.340 0.001 0.000 0.265 265 Q C 0.017 176.086 176.000 0.115 0.000 0.985 265 Q CA -0.363 55.471 55.803 0.052 0.000 0.849 265 Q CB 1.829 30.602 28.738 0.057 0.000 1.274 265 Q HN 0.299 nan 8.270 nan 0.000 0.449 266 I N 1.721 122.338 120.570 0.078 0.000 2.436 266 I HA 0.295 4.466 4.170 0.001 0.000 0.289 266 I C -0.438 175.733 176.117 0.090 0.000 1.010 266 I CA -0.524 60.822 61.300 0.077 0.000 1.098 266 I CB 2.170 40.178 38.000 0.013 0.000 1.266 266 I HN 0.458 nan 8.210 nan 0.000 0.434 267 T N 7.021 121.657 114.554 0.137 0.000 2.758 267 T HA 0.545 4.896 4.350 0.001 0.000 0.285 267 T C -0.009 174.718 174.700 0.046 0.000 0.981 267 T CA -0.304 61.862 62.100 0.110 0.000 0.965 267 T CB 0.684 69.666 68.868 0.190 0.000 0.927 267 T HN 0.259 nan 8.240 nan 0.000 0.448 268 I N 4.249 124.833 120.570 0.023 0.000 2.312 268 I HA 0.372 4.542 4.170 0.001 0.000 0.291 268 I C -0.375 175.737 176.117 -0.009 0.000 1.031 268 I CA -0.677 60.620 61.300 -0.006 0.000 1.293 268 I CB 0.899 38.918 38.000 0.030 0.000 1.403 268 I HN 0.327 nan 8.210 nan 0.000 0.484 269 L N 6.830 128.035 121.223 -0.031 0.000 2.329 269 L HA 0.465 4.806 4.340 0.001 0.000 0.279 269 L C -0.337 176.489 176.870 -0.073 0.000 1.014 269 L CA -0.263 54.558 54.840 -0.032 0.000 0.814 269 L CB 1.607 43.664 42.059 -0.005 0.000 1.257 269 L HN 0.459 nan 8.230 nan 0.000 0.424 270 D N 1.776 122.136 120.400 -0.067 0.000 2.325 270 D HA 0.078 4.719 4.640 0.001 0.000 0.251 270 D C 0.807 177.056 176.300 -0.084 0.000 1.196 270 D CA 0.365 54.312 54.000 -0.088 0.000 0.866 270 D CB 1.543 42.299 40.800 -0.074 0.000 1.101 270 D HN 0.688 nan 8.370 nan 0.000 0.476 271 S N 3.466 119.096 115.700 -0.117 0.000 2.489 271 S HA -0.074 4.397 4.470 0.001 0.000 0.228 271 S C 1.499 176.051 174.600 -0.080 0.000 0.995 271 S CA 0.482 58.616 58.200 -0.110 0.000 0.934 271 S CB 0.302 63.393 63.200 -0.182 0.000 0.771 271 S HN 0.316 nan 8.310 nan 0.000 0.522 272 K N 1.468 121.820 120.400 -0.080 0.000 2.121 272 K HA 0.090 4.411 4.320 0.001 0.000 0.203 272 K C 2.521 179.095 176.600 -0.043 0.000 1.041 272 K CA 1.495 57.746 56.287 -0.060 0.000 0.969 272 K CB -0.582 31.879 32.500 -0.065 0.000 0.799 272 K HN 0.578 nan 8.250 nan 0.000 0.456 273 T N -1.193 113.334 114.554 -0.045 0.000 2.951 273 T HA -0.033 4.318 4.350 0.001 0.000 0.268 273 T C 0.565 175.249 174.700 -0.026 0.000 1.073 273 T CA 0.806 62.886 62.100 -0.033 0.000 1.134 273 T CB -0.181 68.666 68.868 -0.034 0.000 0.884 273 T HN 0.161 nan 8.240 nan 0.000 0.479 274 N N 0.252 118.936 118.700 -0.028 0.000 2.878 274 N HA -0.124 4.617 4.740 0.001 0.000 0.247 274 N C -0.647 174.854 175.510 -0.016 0.000 1.021 274 N CA 0.914 53.953 53.050 -0.018 0.000 0.873 274 N CB -1.194 37.286 38.487 -0.012 0.000 1.128 274 N HN 0.617 nan 8.380 nan 0.000 0.571 275 K N 0.780 121.167 120.400 -0.022 0.000 2.218 275 K HA 0.387 4.708 4.320 0.001 0.000 0.276 275 K C 0.248 176.839 176.600 -0.016 0.000 1.022 275 K CA -0.459 55.817 56.287 -0.018 0.000 0.946 275 K CB 1.615 34.103 32.500 -0.021 0.000 1.000 275 K HN -0.171 nan 8.250 nan 0.000 0.468 276 V N 5.310 125.218 119.914 -0.010 0.000 2.455 276 V HA 0.013 4.133 4.120 0.001 0.000 0.273 276 V C 1.379 177.469 176.094 -0.006 0.000 1.045 276 V CA 0.129 62.426 62.300 -0.005 0.000 0.976 276 V CB 0.566 32.387 31.823 -0.003 0.000 0.993 276 V HN 0.699 nan 8.190 nan 0.000 0.475 277 L N 4.194 125.415 121.223 -0.004 0.000 2.168 277 L HA 0.299 4.640 4.340 0.001 0.000 0.203 277 L C 1.129 178.008 176.870 0.015 0.000 1.078 277 L CA 0.771 55.611 54.840 -0.001 0.000 0.780 277 L CB 0.015 42.069 42.059 -0.009 0.000 0.939 277 L HN 0.469 nan 8.230 nan 0.000 0.451 278 R N 0.065 120.580 120.500 0.026 0.000 2.643 278 R HA 0.381 4.722 4.340 0.001 0.000 0.269 278 R C -1.536 174.788 176.300 0.039 0.000 1.037 278 R CA -0.395 55.728 56.100 0.040 0.000 0.894 278 R CB 2.197 32.539 30.300 0.070 0.000 1.238 278 R HN -0.030 nan 8.270 nan 0.000 0.459 279 E N 2.881 123.102 120.200 0.034 0.000 2.216 279 E HA 0.461 4.811 4.350 0.001 0.000 0.260 279 E C -0.587 176.035 176.600 0.037 0.000 0.880 279 E CA -0.425 55.994 56.400 0.031 0.000 0.765 279 E CB 2.089 31.794 29.700 0.008 0.000 1.174 279 E HN 0.352 nan 8.360 nan 0.000 0.417 280 I N 2.489 123.089 120.570 0.049 0.000 2.433 280 I HA 0.243 4.413 4.170 0.001 0.000 0.292 280 I C -0.100 176.027 176.117 0.015 0.000 1.001 280 I CA -0.602 60.727 61.300 0.049 0.000 1.119 280 I CB 1.681 39.745 38.000 0.106 0.000 1.289 280 I HN 0.326 nan 8.210 nan 0.000 0.438 281 E N 5.521 125.715 120.200 -0.009 0.000 2.113 281 E HA 0.341 4.691 4.350 0.001 0.000 0.273 281 E C -0.924 175.622 176.600 -0.089 0.000 0.924 281 E CA -0.633 55.743 56.400 -0.040 0.000 0.764 281 E CB 2.313 31.996 29.700 -0.029 0.000 1.104 281 E HN 0.280 nan 8.360 nan 0.000 0.406 282 V N 2.803 122.610 119.914 -0.178 0.000 2.614 282 V HA -0.043 4.078 4.120 0.001 0.000 0.291 282 V C 0.452 176.401 176.094 -0.243 0.000 1.049 282 V CA -0.101 61.999 62.300 -0.332 0.000 1.038 282 V CB 1.071 32.447 31.823 -0.744 0.000 0.980 282 V HN 0.624 nan 8.190 nan 0.000 0.481 283 D N 3.467 123.766 120.400 -0.167 0.000 2.558 283 D HA 0.258 4.899 4.640 0.001 0.000 0.221 283 D C -0.217 176.062 176.300 -0.034 0.000 1.143 283 D CA 0.421 54.385 54.000 -0.061 0.000 1.010 283 D CB 0.236 41.039 40.800 0.007 0.000 1.068 283 D HN 0.541 nan 8.370 nan 0.000 0.511 284 S N 1.205 116.864 115.700 -0.069 0.000 2.603 284 S HA 0.540 5.011 4.470 0.001 0.000 0.274 284 S C 0.680 175.280 174.600 0.000 0.000 1.168 284 S CA -0.248 57.951 58.200 -0.002 0.000 0.963 284 S CB 1.199 64.397 63.200 -0.003 0.000 1.078 284 S HN 0.222 nan 8.310 nan 0.000 0.477 285 A N 4.239 127.077 122.820 0.030 0.000 2.121 285 A HA 0.163 4.483 4.320 0.001 0.000 0.218 285 A C 0.572 178.177 177.584 0.036 0.000 1.154 285 A CA 0.711 52.764 52.037 0.027 0.000 0.679 285 A CB -0.696 18.322 19.000 0.031 0.000 0.795 285 A HN 0.837 nan 8.150 nan 0.000 0.458 286 N N 0.059 118.793 118.700 0.057 0.000 2.473 286 N HA 0.353 5.094 4.740 0.001 0.000 0.291 286 N C -0.430 175.124 175.510 0.073 0.000 1.083 286 N CA -0.513 52.580 53.050 0.072 0.000 0.951 286 N CB 0.957 39.507 38.487 0.105 0.000 1.164 286 N HN 0.348 nan 8.380 nan 0.000 0.480 287 E N 2.030 122.273 120.200 0.071 0.000 2.417 287 E HA -0.012 4.339 4.350 0.001 0.000 0.261 287 E C -0.449 176.217 176.600 0.110 0.000 1.000 287 E CA -0.203 56.239 56.400 0.070 0.000 0.919 287 E CB 0.473 30.211 29.700 0.064 0.000 0.955 287 E HN 0.408 nan 8.360 nan 0.000 0.455 288 I N 5.523 126.151 120.570 0.096 0.000 2.598 288 I HA -0.109 4.062 4.170 0.001 0.000 0.284 288 I C 0.951 177.174 176.117 0.177 0.000 1.140 288 I CA 0.227 61.624 61.300 0.162 0.000 1.420 288 I CB 0.489 38.550 38.000 0.102 0.000 1.387 288 I HN 0.689 nan 8.210 nan 0.000 0.553 289 I N 6.944 127.657 120.570 0.239 0.000 4.327 289 I HA 0.165 4.336 4.170 0.001 0.000 0.331 289 I C -0.655 175.670 176.117 0.347 0.000 1.348 289 I CA 0.049 61.487 61.300 0.232 0.000 1.152 289 I CB 0.254 38.373 38.000 0.199 0.000 1.151 289 I HN 0.447 nan 8.210 nan 0.000 0.410 290 Y N 1.040 121.469 120.300 0.214 0.000 2.442 290 Y HA 0.637 5.188 4.550 0.001 0.000 0.330 290 Y C -1.316 174.697 175.900 0.188 0.000 1.100 290 Y CA -1.040 57.172 58.100 0.186 0.000 1.034 290 Y CB 1.438 39.904 38.460 0.010 0.000 1.285 290 Y HN -0.114 nan 8.280 nan 0.000 0.440 291 M N 7.743 127.084 119.600 -0.431 0.000 2.206 291 M HA 0.373 4.854 4.480 0.001 0.000 0.272 291 M C -2.573 173.482 176.300 -0.408 0.000 1.012 291 M CA -0.549 54.621 55.300 -0.217 0.000 0.986 291 M CB 1.437 34.069 32.600 0.054 0.000 1.740 291 M HN 0.790 nan 8.290 nan 0.000 0.472 292 Y N 2.182 122.209 120.300 -0.456 0.000 2.492 292 Y HA 0.701 5.251 4.550 0.001 0.000 0.346 292 Y C 0.130 176.050 175.900 0.033 0.000 0.997 292 Y CA -0.269 57.642 58.100 -0.314 0.000 1.025 292 Y CB 2.564 40.764 38.460 -0.434 0.000 1.263 292 Y HN 0.689 nan 8.280 nan 0.000 0.454 293 G N 1.864 110.392 108.800 -0.453 0.000 3.062 293 G HA2 0.011 3.971 3.960 0.001 0.000 0.228 293 G HA3 0.011 3.971 3.960 0.001 0.000 0.228 293 G C 0.419 175.204 174.900 -0.193 0.000 1.094 293 G CA -0.002 45.022 45.100 -0.126 0.000 0.782 293 G HN 0.741 nan 8.290 nan 0.000 0.541 294 H N 0.997 119.648 119.070 -0.698 0.000 2.568 294 H HA 0.108 4.664 4.556 0.001 0.000 0.302 294 H C 0.916 176.264 175.328 0.034 0.000 1.065 294 H CA -0.302 55.594 56.048 -0.253 0.000 1.140 294 H CB 0.248 29.909 29.762 -0.167 0.000 1.474 294 H HN 0.423 nan 8.280 nan 0.000 0.545 300 E N 0.358 120.683 120.200 0.208 0.000 2.465 300 E HA 0.322 4.672 4.350 0.001 0.000 0.209 300 E C -0.649 175.822 176.600 -0.216 0.000 0.951 300 E CA -0.301 56.119 56.400 0.033 0.000 0.997 300 E CB 0.546 30.149 29.700 -0.161 0.000 1.025 300 E HN 0.655 nan 8.360 nan 0.000 0.500 301 Y N -0.044 120.312 120.300 0.093 0.000 2.485 301 Y HA 0.388 4.939 4.550 0.001 0.000 0.345 301 Y C -0.401 175.420 175.900 -0.131 0.000 0.998 301 Y CA -1.494 56.535 58.100 -0.117 0.000 1.059 301 Y CB 1.275 39.764 38.460 0.050 0.000 1.234 301 Y HN 0.001 nan 8.280 nan 0.000 0.461 302 F N 1.125 120.909 119.950 -0.276 0.000 2.483 302 F HA 0.781 5.308 4.527 0.001 0.000 0.329 302 F C -1.006 174.743 175.800 -0.086 0.000 1.064 302 F CA -1.549 56.358 58.000 -0.154 0.000 0.986 302 F CB 0.979 39.831 39.000 -0.246 0.000 1.218 302 F HN 0.404 nan 8.300 nan 0.000 0.484 303 I N 4.372 124.953 120.570 0.019 0.000 2.412 303 I HA 0.390 4.561 4.170 0.001 0.000 0.296 303 I C -1.226 174.930 176.117 0.065 0.000 0.987 303 I CA -0.713 60.376 61.300 -0.352 0.000 1.180 303 I CB 1.015 38.750 38.000 -0.442 0.000 1.340 303 I HN 0.871 nan 8.210 nan 0.000 0.455 304 W N 6.323 127.546 121.300 -0.128 0.000 2.882 304 W HA 0.874 5.534 4.660 0.001 0.000 0.345 304 W C -1.865 174.661 176.519 0.012 0.000 1.125 304 W CA -1.400 55.969 57.345 0.040 0.000 1.167 304 W CB 1.178 30.698 29.460 0.100 0.000 1.431 304 W HN 0.672 nan 8.180 nan 0.000 0.543 305 A N 2.215 125.286 122.820 0.417 0.000 2.427 305 A HA 0.411 4.732 4.320 0.001 0.000 0.298 305 A C -1.136 176.672 177.584 0.373 0.000 1.036 305 A CA -0.529 51.632 52.037 0.206 0.000 0.701 305 A CB 1.523 20.511 19.000 -0.021 0.000 1.250 305 A HN 0.544 nan 8.150 nan 0.000 0.412 306 D N 0.541 121.161 120.400 0.366 0.000 2.368 306 D HA 0.036 4.676 4.640 0.001 0.000 0.240 306 D C 1.530 177.993 176.300 0.272 0.000 1.169 306 D CA 0.395 54.590 54.000 0.324 0.000 0.906 306 D CB 0.621 41.598 40.800 0.296 0.000 1.187 306 D HN 0.707 nan 8.370 nan 0.000 0.435 307 N N 0.773 119.613 118.700 0.234 0.000 2.571 307 N HA -0.109 4.632 4.740 0.001 0.000 0.189 307 N C 0.608 176.228 175.510 0.183 0.000 1.154 307 N CA 0.169 53.357 53.050 0.229 0.000 0.907 307 N CB 0.348 38.915 38.487 0.133 0.000 0.977 307 N HN 0.051 nan 8.380 nan 0.000 0.449 308 R N -0.302 120.321 120.500 0.204 0.000 2.437 308 R HA 0.167 4.508 4.340 0.001 0.000 0.257 308 R C 0.867 177.331 176.300 0.274 0.000 0.927 308 R CA 0.485 56.673 56.100 0.146 0.000 1.078 308 R CB 0.477 30.845 30.300 0.113 0.000 1.161 308 R HN 0.409 nan 8.270 nan 0.000 0.529 309 G N 1.397 110.414 108.800 0.363 0.000 2.132 309 G HA2 -0.255 3.706 3.960 0.001 0.000 0.234 309 G HA3 -0.255 3.706 3.960 0.001 0.000 0.234 309 G C 0.035 174.938 174.900 0.006 0.000 0.989 309 G CA 0.390 45.592 45.100 0.169 0.000 0.676 309 G HN 0.217 nan 8.290 nan 0.000 0.522 310 T N 1.110 115.705 114.554 0.067 0.000 2.799 310 T HA 0.514 4.864 4.350 0.001 0.000 0.296 310 T C 0.629 175.148 174.700 -0.302 0.000 0.947 310 T CA 0.435 62.522 62.100 -0.021 0.000 1.141 310 T CB 1.068 70.019 68.868 0.138 0.000 0.891 310 T HN 0.383 nan 8.240 nan 0.000 0.533 311 I N 2.603 122.902 120.570 -0.452 0.000 2.406 311 I HA 0.633 4.804 4.170 0.001 0.000 0.290 311 I C 0.701 176.275 176.117 -0.904 0.000 0.999 311 I CA -0.648 60.223 61.300 -0.715 0.000 1.124 311 I CB 1.921 39.604 38.000 -0.529 0.000 1.289 311 I HN 0.702 nan 8.210 nan 0.000 0.441 312 G N 4.871 112.726 108.800 -1.575 0.000 2.563 312 G HA2 0.753 4.714 3.960 0.001 0.000 0.302 312 G HA3 0.753 4.714 3.960 0.001 0.000 0.302 312 G C -1.539 172.628 174.900 -1.222 0.000 1.301 312 G CA -0.441 43.883 45.100 -1.293 0.000 0.965 312 G HN 0.294 nan 8.290 nan 0.000 0.480 313 F N -0.061 119.370 119.950 -0.866 0.000 2.469 313 F HA 0.626 5.153 4.527 0.001 0.000 0.332 313 F C 0.304 175.816 175.800 -0.480 0.000 1.103 313 F CA -0.627 56.913 58.000 -0.767 0.000 0.979 313 F CB 2.813 41.085 39.000 -1.213 0.000 1.137 313 F HN 0.409 nan 8.300 nan 0.000 0.463 314 Q N 1.968 121.595 119.800 -0.289 0.000 2.347 314 Q HA 0.400 4.741 4.340 0.001 0.000 0.271 314 Q C -0.848 175.001 176.000 -0.252 0.000 1.064 314 Q CA -0.669 54.957 55.803 -0.296 0.000 0.800 314 Q CB 2.164 30.476 28.738 -0.710 0.000 1.304 314 Q HN 0.563 nan 8.270 nan 0.000 0.438 315 S N 3.518 119.152 115.700 -0.110 0.000 2.548 315 S HA 0.218 4.688 4.470 0.001 0.000 0.277 315 S C 0.285 174.790 174.600 -0.159 0.000 1.315 315 S CA -0.125 57.843 58.200 -0.385 0.000 1.050 315 S CB 0.266 63.251 63.200 -0.358 0.000 0.918 315 S HN 0.693 nan 8.310 nan 0.000 0.497 316 Y N 2.911 123.222 120.300 0.018 0.000 2.070 316 Y HA -0.148 4.402 4.550 0.001 0.000 0.280 316 Y C 2.504 178.416 175.900 0.020 0.000 1.148 316 Y CA 2.068 60.220 58.100 0.087 0.000 1.125 316 Y CB -0.254 38.224 38.460 0.030 0.000 0.975 316 Y HN 0.692 nan 8.280 nan 0.000 0.492 317 E N -0.375 119.905 120.200 0.132 0.000 2.051 317 E HA -0.068 4.283 4.350 0.001 0.000 0.189 317 E C 0.069 176.690 176.600 0.034 0.000 0.979 317 E CA 1.232 57.669 56.400 0.062 0.000 0.803 317 E CB 0.076 29.792 29.700 0.027 0.000 0.761 317 E HN 0.603 nan 8.360 nan 0.000 0.451 318 D N -1.799 118.605 120.400 0.007 0.000 2.758 318 D HA 0.108 4.749 4.640 0.001 0.000 0.279 318 D C -0.089 176.226 176.300 0.025 0.000 1.111 318 D CA -0.622 53.389 54.000 0.017 0.000 1.109 318 D CB 0.134 40.943 40.800 0.014 0.000 1.428 318 D HN -0.332 nan 8.370 nan 0.000 0.586 319 D N -0.672 119.754 120.400 0.043 0.000 2.371 319 D HA -0.033 4.608 4.640 0.001 0.000 0.221 319 D C 0.197 176.556 176.300 0.098 0.000 0.986 319 D CA 0.540 54.577 54.000 0.061 0.000 0.899 319 D CB -0.132 40.701 40.800 0.055 0.000 0.902 319 D HN 0.217 nan 8.370 nan 0.000 0.530 320 S N 0.713 116.485 115.700 0.120 0.000 2.546 320 S HA 0.066 4.537 4.470 0.001 0.000 0.290 320 S C -0.096 174.727 174.600 0.371 0.000 1.262 320 S CA 0.132 58.478 58.200 0.243 0.000 1.083 320 S CB -0.045 63.329 63.200 0.290 0.000 0.859 320 S HN 0.265 nan 8.310 nan 0.000 0.495 321 Q N 3.341 123.337 119.800 0.325 0.000 2.647 321 Q HA 0.619 4.959 4.340 0.001 0.000 0.283 321 Q C -1.646 174.516 176.000 0.271 0.000 0.943 321 Q CA -1.173 54.772 55.803 0.238 0.000 0.813 321 Q CB 0.981 29.810 28.738 0.151 0.000 1.477 321 Q HN 0.689 nan 8.270 nan 0.000 0.393 322 Y N -1.045 119.283 120.300 0.047 0.000 2.641 322 Y HA 0.704 5.255 4.550 0.001 0.000 0.333 322 Y C -1.745 174.167 175.900 0.019 0.000 1.174 322 Y CA -1.553 56.557 58.100 0.016 0.000 1.057 322 Y CB 1.095 39.523 38.460 -0.053 0.000 1.322 322 Y HN 0.576 nan 8.280 nan 0.000 0.457 323 I N 3.876 124.533 120.570 0.144 0.000 2.330 323 I HA 0.196 4.366 4.170 0.001 0.000 0.286 323 I C 1.076 177.251 176.117 0.097 0.000 1.025 323 I CA -1.068 60.242 61.300 0.017 0.000 1.197 323 I CB 1.057 39.072 38.000 0.024 0.000 1.358 323 I HN 0.863 nan 8.210 nan 0.000 0.467 324 V N 2.880 122.847 119.914 0.089 0.000 3.129 324 V HA 0.133 4.253 4.120 0.001 0.000 0.259 324 V C 0.704 176.869 176.094 0.119 0.000 1.116 324 V CA 1.004 63.392 62.300 0.147 0.000 1.127 324 V CB -0.639 31.321 31.823 0.228 0.000 0.742 324 V HN 0.762 nan 8.190 nan 0.000 0.474 325 H N -0.264 118.761 119.070 -0.076 0.000 3.029 325 H HA 0.535 5.091 4.556 0.001 0.000 0.358 325 H C -1.144 174.142 175.328 -0.071 0.000 1.129 325 H CA -0.201 55.808 56.048 -0.064 0.000 1.230 325 H CB 2.474 32.166 29.762 -0.116 0.000 1.827 325 H HN 0.334 nan 8.280 nan 0.000 0.530 326 S N 1.384 116.861 115.700 -0.372 0.000 2.672 326 S HA 0.524 4.995 4.470 0.001 0.000 0.276 326 S C 0.063 174.678 174.600 0.026 0.000 1.207 326 S CA -0.421 57.702 58.200 -0.129 0.000 1.002 326 S CB 1.292 64.412 63.200 -0.134 0.000 0.998 326 S HN 0.691 nan 8.310 nan 0.000 0.542 327 A N 2.039 124.903 122.820 0.074 0.000 2.492 327 A HA 0.281 4.601 4.320 0.001 0.000 0.254 327 A C 0.124 177.780 177.584 0.120 0.000 1.091 327 A CA 0.013 52.124 52.037 0.124 0.000 0.768 327 A CB -0.182 18.881 19.000 0.106 0.000 1.028 327 A HN 0.711 nan 8.150 nan 0.000 0.498 328 K N 1.840 122.338 120.400 0.164 0.000 2.098 328 K HA 0.377 4.698 4.320 0.001 0.000 0.261 328 K C 0.732 177.376 176.600 0.073 0.000 0.987 328 K CA -0.395 55.971 56.287 0.131 0.000 0.916 328 K CB 1.369 33.977 32.500 0.180 0.000 1.039 328 K HN 0.586 nan 8.250 nan 0.000 0.455 329 S N 0.975 116.706 115.700 0.051 0.000 2.478 329 S HA -0.094 4.377 4.470 0.001 0.000 0.222 329 S C 0.825 175.431 174.600 0.010 0.000 1.008 329 S CA 0.790 59.007 58.200 0.028 0.000 0.928 329 S CB -0.030 63.185 63.200 0.026 0.000 0.781 329 S HN 0.782 nan 8.310 nan 0.000 0.518 330 D N 1.240 121.645 120.400 0.009 0.000 2.395 330 D HA 0.079 4.719 4.640 0.001 0.000 0.213 330 D C 0.431 176.704 176.300 -0.044 0.000 1.110 330 D CA -0.030 53.966 54.000 -0.007 0.000 0.835 330 D CB -0.103 40.702 40.800 0.008 0.000 0.965 330 D HN 0.310 nan 8.370 nan 0.000 0.505 331 V N -2.397 117.463 119.914 -0.090 0.000 3.019 331 V HA 0.704 4.825 4.120 0.001 0.000 0.317 331 V C -0.607 175.316 176.094 -0.286 0.000 1.094 331 V CA -1.140 61.018 62.300 -0.236 0.000 1.000 331 V CB 2.125 33.681 31.823 -0.445 0.000 1.060 331 V HN 0.059 nan 8.190 nan 0.000 0.443 332 E N 0.705 120.693 120.200 -0.353 0.000 2.256 332 E HA 0.571 4.922 4.350 0.001 0.000 0.268 332 E C -2.111 174.285 176.600 -0.341 0.000 0.877 332 E CA -0.623 55.612 56.400 -0.276 0.000 0.757 332 E CB 2.007 31.646 29.700 -0.103 0.000 1.183 332 E HN 0.728 nan 8.360 nan 0.000 0.418 333 Y N 1.200 121.527 120.300 0.044 0.000 2.487 333 Y HA 0.274 4.825 4.550 0.001 0.000 0.337 333 Y C 1.175 177.066 175.900 -0.014 0.000 1.076 333 Y CA -0.604 57.505 58.100 0.015 0.000 1.115 333 Y CB 2.255 40.725 38.460 0.018 0.000 1.235 333 Y HN 0.604 nan 8.280 nan 0.000 0.468 334 S N -1.559 114.194 115.700 0.089 0.000 2.559 334 S HA 0.408 4.878 4.470 0.001 0.000 0.226 334 S C 0.302 174.866 174.600 -0.060 0.000 1.030 334 S CA 0.250 58.458 58.200 0.014 0.000 0.956 334 S CB 0.477 63.675 63.200 -0.004 0.000 0.900 334 S HN 0.478 nan 8.310 nan 0.000 0.510 335 S N -1.294 114.266 115.700 -0.234 0.000 2.661 335 S HA 0.764 5.235 4.470 0.001 0.000 0.268 335 S C -1.176 173.215 174.600 -0.348 0.000 1.162 335 S CA -0.084 57.953 58.200 -0.271 0.000 0.817 335 S CB 1.117 64.044 63.200 -0.456 0.000 1.141 335 S HN 0.976 nan 8.310 nan 0.000 0.477 336 G N -0.192 108.602 108.800 -0.010 0.000 2.698 336 G HA2 0.663 4.624 3.960 0.001 0.000 0.293 336 G HA3 0.663 4.624 3.960 0.001 0.000 0.293 336 G C -1.937 173.002 174.900 0.066 0.000 1.437 336 G CA -0.180 44.856 45.100 -0.108 0.000 0.852 336 G HN 1.184 nan 8.290 nan 0.000 0.499 337 V N 0.675 120.549 119.914 -0.068 0.000 2.932 337 V HA 0.776 4.897 4.120 0.001 0.000 0.307 337 V C -1.550 174.576 176.094 0.054 0.000 1.147 337 V CA -0.844 61.488 62.300 0.054 0.000 0.951 337 V CB 1.883 33.799 31.823 0.155 0.000 1.031 337 V HN 0.964 nan 8.190 nan 0.000 0.426 338 L N 5.876 127.100 121.223 0.001 0.000 2.307 338 L HA 0.587 4.927 4.340 0.001 0.000 0.284 338 L C 0.105 176.932 176.870 -0.071 0.000 1.023 338 L CA -0.023 54.788 54.840 -0.050 0.000 0.810 338 L CB 1.344 43.356 42.059 -0.078 0.000 1.231 338 L HN 0.881 nan 8.230 nan 0.000 0.423 339 H N 3.254 121.978 119.070 -0.577 0.000 2.757 339 H HA 0.037 4.594 4.556 0.001 0.000 0.370 339 H C 0.474 175.625 175.328 -0.295 0.000 1.172 339 H CA 0.885 56.438 56.048 -0.826 0.000 1.426 339 H CB 1.256 30.341 29.762 -1.128 0.000 1.438 339 H HN 0.820 nan 8.280 nan 0.000 0.612 340 K N 1.945 122.005 120.400 -0.566 0.000 2.211 340 K HA -0.091 4.229 4.320 0.001 0.000 0.203 340 K C 0.734 177.308 176.600 -0.043 0.000 1.050 340 K CA 1.687 57.826 56.287 -0.247 0.000 0.945 340 K CB 0.297 32.633 32.500 -0.273 0.000 0.732 340 K HN 0.399 nan 8.250 nan 0.000 0.451 341 D N 0.513 121.017 120.400 0.172 0.000 2.349 341 D HA -0.023 4.617 4.640 0.001 0.000 0.224 341 D C 0.176 176.543 176.300 0.111 0.000 1.029 341 D CA 0.544 54.645 54.000 0.169 0.000 0.879 341 D CB 0.422 41.340 40.800 0.197 0.000 0.906 341 D HN 0.259 nan 8.370 nan 0.000 0.528 342 S N -1.172 114.590 115.700 0.102 0.000 3.228 342 S HA -0.181 4.290 4.470 0.001 0.000 0.282 342 S C 1.004 175.647 174.600 0.072 0.000 1.286 342 S CA 0.470 58.725 58.200 0.092 0.000 1.066 342 S CB -1.382 61.895 63.200 0.128 0.000 1.277 342 S HN 0.347 nan 8.310 nan 0.000 0.661 343 L N -0.536 120.691 121.223 0.007 0.000 2.537 343 L HA 0.341 4.682 4.340 0.001 0.000 0.224 343 L C 0.032 176.857 176.870 -0.075 0.000 1.065 343 L CA 0.040 54.870 54.840 -0.018 0.000 0.860 343 L CB 0.085 42.120 42.059 -0.040 0.000 1.086 343 L HN 0.189 nan 8.230 nan 0.000 0.482 344 L N 1.589 122.696 121.223 -0.193 0.000 2.264 344 L HA 0.367 4.708 4.340 0.001 0.000 0.289 344 L C -0.489 176.272 176.870 -0.182 0.000 1.044 344 L CA -0.158 54.547 54.840 -0.225 0.000 0.807 344 L CB 1.168 42.980 42.059 -0.411 0.000 1.192 344 L HN -0.104 nan 8.230 nan 0.000 0.425 345 L N 3.950 125.139 121.223 -0.055 0.000 2.298 345 L HA 0.762 5.103 4.340 0.001 0.000 0.284 345 L C -0.035 176.863 176.870 0.047 0.000 1.013 345 L CA -0.335 54.466 54.840 -0.065 0.000 0.824 345 L CB 1.299 43.246 42.059 -0.186 0.000 1.221 345 L HN 0.678 nan 8.230 nan 0.000 0.418 346 A N 6.631 129.535 122.820 0.140 0.000 2.276 346 A HA 0.668 4.989 4.320 0.001 0.000 0.300 346 A C -0.742 176.842 177.584 -0.001 0.000 1.235 346 A CA -0.413 51.673 52.037 0.081 0.000 0.867 346 A CB 0.025 19.026 19.000 0.002 0.000 1.137 346 A HN 0.745 nan 8.150 nan 0.000 0.527 347 L N 3.018 124.190 121.223 -0.085 0.000 2.325 347 L HA 0.765 5.105 4.340 0.001 0.000 0.278 347 L C -0.409 176.455 176.870 -0.009 0.000 1.023 347 L CA -0.814 53.845 54.840 -0.302 0.000 0.811 347 L CB 1.456 42.904 42.059 -1.019 0.000 1.249 347 L HN 0.890 nan 8.230 nan 0.000 0.431 348 Y N 0.233 120.541 120.300 0.012 0.000 2.689 348 Y HA 0.758 5.308 4.550 0.001 0.000 0.333 348 Y C -0.809 175.248 175.900 0.261 0.000 1.208 348 Y CA -1.060 57.164 58.100 0.206 0.000 1.055 348 Y CB 1.472 39.975 38.460 0.071 0.000 1.304 348 Y HN 0.534 nan 8.280 nan 0.000 0.455 349 S N -0.952 114.948 115.700 0.334 0.000 2.661 349 S HA 0.585 5.056 4.470 0.001 0.000 0.285 349 S C -2.777 171.957 174.600 0.224 0.000 1.138 349 S CA -1.724 56.586 58.200 0.184 0.000 0.855 349 S CB 2.187 65.461 63.200 0.125 0.000 1.136 349 S HN 0.441 nan 8.310 nan 0.000 0.484 350 P HA -0.110 nan 4.420 nan 0.000 0.218 350 P C 0.826 178.193 177.300 0.111 0.000 1.148 350 P CA 1.470 64.650 63.100 0.135 0.000 0.822 350 P CB -0.166 31.588 31.700 0.090 0.000 0.784 351 D N -1.954 118.504 120.400 0.096 0.000 2.363 351 D HA 0.011 4.651 4.640 0.001 0.000 0.226 351 D C 1.380 177.728 176.300 0.080 0.000 1.020 351 D CA 1.063 55.106 54.000 0.073 0.000 0.892 351 D CB -0.467 40.365 40.800 0.053 0.000 0.900 351 D HN 0.282 nan 8.370 nan 0.000 0.531 352 G N 0.192 109.057 108.800 0.108 0.000 2.260 352 G HA2 -0.153 3.807 3.960 0.001 0.000 0.179 352 G HA3 -0.153 3.807 3.960 0.001 0.000 0.179 352 G C 0.022 175.000 174.900 0.129 0.000 1.002 352 G CA -0.154 45.011 45.100 0.108 0.000 0.677 352 G HN 0.226 nan 8.290 nan 0.000 0.486 353 I N 1.810 122.470 120.570 0.150 0.000 2.517 353 I HA 0.454 4.624 4.170 0.001 0.000 0.285 353 I C 0.317 176.586 176.117 0.254 0.000 1.106 353 I CA -0.057 61.352 61.300 0.182 0.000 1.402 353 I CB 0.870 38.972 38.000 0.169 0.000 1.399 353 I HN 0.180 nan 8.210 nan 0.000 0.535 354 L N 6.677 128.025 121.223 0.207 0.000 2.504 354 L HA 0.429 4.769 4.340 0.001 0.000 0.265 354 L C -1.526 175.437 176.870 0.155 0.000 0.975 354 L CA -0.365 54.577 54.840 0.170 0.000 0.864 354 L CB 1.622 43.712 42.059 0.051 0.000 1.212 354 L HN 0.472 nan 8.230 nan 0.000 0.416 355 D N 3.843 124.324 120.400 0.135 0.000 2.502 355 D HA 0.416 5.056 4.640 0.001 0.000 0.249 355 D C -0.618 175.619 176.300 -0.104 0.000 1.092 355 D CA -0.102 53.902 54.000 0.007 0.000 0.839 355 D CB 3.064 43.875 40.800 0.018 0.000 1.264 355 D HN 0.081 nan 8.370 nan 0.000 0.511 356 V N 3.317 123.164 119.914 -0.113 0.000 2.370 356 V HA 0.322 4.443 4.120 0.001 0.000 0.283 356 V C -0.679 175.273 176.094 -0.236 0.000 1.023 356 V CA -0.618 61.645 62.300 -0.061 0.000 0.857 356 V CB 0.416 32.291 31.823 0.086 0.000 0.985 356 V HN 0.375 nan 8.190 nan 0.000 0.443 357 Y N 2.657 122.900 120.300 -0.094 0.000 2.420 357 Y HA 0.400 4.950 4.550 0.001 0.000 0.334 357 Y C 0.443 176.292 175.900 -0.085 0.000 1.094 357 Y CA -0.694 57.330 58.100 -0.127 0.000 1.126 357 Y CB 1.399 39.727 38.460 -0.221 0.000 1.217 357 Y HN 0.624 nan 8.280 nan 0.000 0.462 358 N N 2.004 120.760 118.700 0.093 0.000 2.444 358 N HA 0.233 4.974 4.740 0.001 0.000 0.262 358 N C -0.211 175.353 175.510 0.090 0.000 0.974 358 N CA -0.337 52.744 53.050 0.052 0.000 0.933 358 N CB 0.596 39.097 38.487 0.024 0.000 1.137 358 N HN 0.521 nan 8.380 nan 0.000 0.498 359 L N 2.527 123.802 121.223 0.086 0.000 2.478 359 L HA 0.013 4.353 4.340 0.001 0.000 0.223 359 L C 2.293 179.227 176.870 0.106 0.000 1.140 359 L CA 0.875 55.801 54.840 0.143 0.000 0.842 359 L CB -1.205 40.988 42.059 0.222 0.000 0.953 359 L HN 0.703 nan 8.230 nan 0.000 0.452 360 S N -1.562 114.169 115.700 0.051 0.000 2.406 360 S HA 0.020 4.490 4.470 0.001 0.000 0.224 360 S C 1.024 175.630 174.600 0.009 0.000 1.030 360 S CA 0.322 58.529 58.200 0.011 0.000 0.958 360 S CB -0.211 62.985 63.200 -0.006 0.000 0.811 360 S HN 0.402 nan 8.310 nan 0.000 0.489 361 S N 1.235 116.953 115.700 0.030 0.000 2.669 361 S HA 0.587 5.058 4.470 0.001 0.000 0.315 361 S C -2.378 172.266 174.600 0.073 0.000 1.106 361 S CA -1.346 56.874 58.200 0.033 0.000 1.107 361 S CB 1.622 64.834 63.200 0.020 0.000 0.990 361 S HN -0.007 nan 8.310 nan 0.000 0.471 362 P HA -0.126 nan 4.420 nan 0.000 0.217 362 P C 0.423 177.787 177.300 0.108 0.000 1.151 362 P CA 1.334 64.497 63.100 0.106 0.000 0.849 362 P CB -0.025 31.710 31.700 0.058 0.000 0.787 363 D N -1.992 118.446 120.400 0.064 0.000 2.363 363 D HA -0.045 4.596 4.640 0.001 0.000 0.226 363 D C 0.856 177.195 176.300 0.066 0.000 1.020 363 D CA 0.438 54.469 54.000 0.051 0.000 0.892 363 D CB -0.199 40.615 40.800 0.023 0.000 0.900 363 D HN 0.236 nan 8.370 nan 0.000 0.531 364 Q N 0.696 120.548 119.800 0.086 0.000 2.274 364 Q HA 0.502 4.843 4.340 0.001 0.000 0.256 364 Q C -0.711 175.346 176.000 0.096 0.000 0.927 364 Q CA -0.774 55.070 55.803 0.067 0.000 0.939 364 Q CB 1.267 30.031 28.738 0.044 0.000 1.201 364 Q HN 0.110 nan 8.270 nan 0.000 0.426 365 A N 2.929 125.782 122.820 0.055 0.000 2.462 365 A HA 0.278 4.598 4.320 0.001 0.000 0.243 365 A C 0.129 177.669 177.584 -0.074 0.000 1.076 365 A CA -0.143 51.917 52.037 0.039 0.000 0.773 365 A CB 0.257 19.266 19.000 0.015 0.000 1.010 365 A HN 0.869 nan 8.150 nan 0.000 0.493 366 S N 1.936 117.507 115.700 -0.215 0.000 2.573 366 S HA 0.352 4.823 4.470 0.001 0.000 0.277 366 S C 0.214 174.643 174.600 -0.286 0.000 1.346 366 S CA -0.333 57.568 58.200 -0.499 0.000 1.034 366 S CB 0.509 63.000 63.200 -1.182 0.000 0.879 366 S HN 0.659 nan 8.310 nan 0.000 0.528 367 S N 1.401 116.962 115.700 -0.232 0.000 2.457 367 S HA 0.423 4.893 4.470 0.001 0.000 0.289 367 S C 0.010 174.525 174.600 -0.141 0.000 1.163 367 S CA -0.785 57.307 58.200 -0.181 0.000 1.078 367 S CB 0.703 63.818 63.200 -0.142 0.000 0.987 367 S HN 0.696 nan 8.310 nan 0.000 0.482 368 R N 2.514 122.892 120.500 -0.204 0.000 2.234 368 R HA 0.391 4.732 4.340 0.001 0.000 0.324 368 R C -1.600 174.531 176.300 -0.282 0.000 1.054 368 R CA -0.224 55.801 56.100 -0.126 0.000 0.912 368 R CB -0.320 29.923 30.300 -0.095 0.000 1.030 368 R HN 0.421 nan 8.270 nan 0.000 0.455 369 F N 6.711 126.523 119.950 -0.231 0.000 2.408 369 F HA 0.412 4.940 4.527 0.001 0.000 0.344 369 F C -1.542 174.151 175.800 -0.177 0.000 1.112 369 F CA -2.378 55.389 58.000 -0.389 0.000 1.096 369 F CB 1.643 40.177 39.000 -0.776 0.000 1.129 369 F HN 0.519 nan 8.300 nan 0.000 0.486 370 P HA 0.248 nan 4.420 nan 0.000 0.281 370 P C -1.054 176.407 177.300 0.269 0.000 1.286 370 P CA -0.089 63.093 63.100 0.138 0.000 0.772 370 P CB 1.205 32.968 31.700 0.105 0.000 0.862 371 V N 4.099 124.123 119.914 0.183 0.000 2.577 371 V HA 0.176 4.297 4.120 0.001 0.000 0.303 371 V C 0.172 176.325 176.094 0.098 0.000 1.042 371 V CA -0.884 61.514 62.300 0.162 0.000 0.872 371 V CB 1.908 33.827 31.823 0.162 0.000 0.998 371 V HN 0.579 nan 8.190 nan 0.000 0.423 372 D N 3.158 123.601 120.400 0.072 0.000 2.472 372 D HA -0.073 4.567 4.640 0.001 0.000 0.237 372 D C 0.782 177.113 176.300 0.051 0.000 1.141 372 D CA -0.114 53.917 54.000 0.052 0.000 0.875 372 D CB 1.834 42.656 40.800 0.037 0.000 1.192 372 D HN 0.757 nan 8.370 nan 0.000 0.450 373 E N 0.500 120.727 120.200 0.045 0.000 2.150 373 E HA -0.182 4.168 4.350 0.001 0.000 0.193 373 E C 1.069 177.692 176.600 0.040 0.000 0.985 373 E CA 0.699 57.126 56.400 0.045 0.000 0.814 373 E CB 0.263 29.986 29.700 0.037 0.000 0.752 373 E HN 0.412 nan 8.360 nan 0.000 0.466 374 E N 0.359 120.579 120.200 0.032 0.000 2.208 374 E HA -0.046 4.305 4.350 0.001 0.000 0.193 374 E C 0.464 177.081 176.600 0.028 0.000 0.988 374 E CA 0.560 56.976 56.400 0.027 0.000 0.828 374 E CB -0.120 29.593 29.700 0.020 0.000 0.763 374 E HN 0.193 nan 8.360 nan 0.000 0.478 375 A N 2.174 125.012 122.820 0.030 0.000 2.376 375 A HA 0.200 4.521 4.320 0.001 0.000 0.298 375 A C -0.121 177.488 177.584 0.041 0.000 1.271 375 A CA -0.407 51.647 52.037 0.028 0.000 0.926 375 A CB -0.064 18.949 19.000 0.021 0.000 1.141 375 A HN -0.195 nan 8.150 nan 0.000 0.539 376 K N 2.418 122.844 120.400 0.043 0.000 2.383 376 K HA 0.278 4.599 4.320 0.001 0.000 0.286 376 K C -0.236 176.402 176.600 0.063 0.000 1.051 376 K CA 0.263 56.584 56.287 0.056 0.000 0.974 376 K CB 0.133 32.664 32.500 0.051 0.000 0.968 376 K HN 0.649 nan 8.250 nan 0.000 0.475 377 I N 4.820 125.442 120.570 0.086 0.000 2.517 377 I HA -0.049 4.122 4.170 0.001 0.000 0.285 377 I C 1.408 177.599 176.117 0.123 0.000 1.106 377 I CA 0.095 61.450 61.300 0.092 0.000 1.402 377 I CB 0.738 38.813 38.000 0.126 0.000 1.399 377 I HN 0.502 nan 8.210 nan 0.000 0.535 378 K N 4.481 124.923 120.400 0.071 0.000 2.190 378 K HA 0.255 4.575 4.320 0.001 0.000 0.202 378 K C 0.396 177.066 176.600 0.117 0.000 1.045 378 K CA 0.781 57.106 56.287 0.065 0.000 0.976 378 K CB 0.508 32.991 32.500 -0.029 0.000 0.849 378 K HN 0.619 nan 8.250 nan 0.000 0.468 379 E N -0.085 120.131 120.200 0.027 0.000 2.390 379 E HA 0.287 4.638 4.350 0.001 0.000 0.280 379 E C -1.759 174.677 176.600 -0.274 0.000 0.992 379 E CA -0.470 55.932 56.400 0.003 0.000 0.790 379 E CB 2.503 32.204 29.700 0.003 0.000 1.248 379 E HN -0.265 nan 8.360 nan 0.000 0.447 380 V N 2.774 122.423 119.914 -0.441 0.000 2.531 380 V HA 0.497 4.618 4.120 0.001 0.000 0.301 380 V C -0.605 175.289 176.094 -0.334 0.000 1.034 380 V CA -0.753 61.222 62.300 -0.542 0.000 0.865 380 V CB 1.728 32.997 31.823 -0.924 0.000 0.995 380 V HN 0.537 nan 8.190 nan 0.000 0.424 381 K N 3.413 123.624 120.400 -0.315 0.000 2.318 381 K HA 0.679 5.000 4.320 0.001 0.000 0.249 381 K C -1.589 174.815 176.600 -0.327 0.000 0.942 381 K CA -0.615 55.548 56.287 -0.207 0.000 0.808 381 K CB 2.493 34.957 32.500 -0.061 0.000 1.189 381 K HN 0.420 nan 8.250 nan 0.000 0.428 382 F N 1.505 121.432 119.950 -0.039 0.000 2.404 382 F HA 0.355 4.883 4.527 0.001 0.000 0.354 382 F C 0.699 176.465 175.800 -0.057 0.000 1.122 382 F CA -0.536 57.439 58.000 -0.042 0.000 1.080 382 F CB 1.327 40.272 39.000 -0.093 0.000 1.131 382 F HN 0.547 nan 8.300 nan 0.000 0.471 383 A N 2.521 125.426 122.820 0.142 0.000 2.346 383 A HA 0.190 4.511 4.320 0.001 0.000 0.252 383 A C 1.145 178.703 177.584 -0.043 0.000 1.089 383 A CA -0.447 51.619 52.037 0.048 0.000 0.797 383 A CB 0.262 19.299 19.000 0.061 0.000 1.047 383 A HN 0.766 nan 8.150 nan 0.000 0.494 384 D N 0.502 120.855 120.400 -0.078 0.000 2.182 384 D HA -0.176 4.465 4.640 0.001 0.000 0.201 384 D C 1.579 177.803 176.300 -0.127 0.000 0.986 384 D CA 1.910 55.856 54.000 -0.090 0.000 0.847 384 D CB -0.244 40.517 40.800 -0.065 0.000 0.942 384 D HN 0.764 nan 8.370 nan 0.000 0.467 385 N N -0.003 118.549 118.700 -0.247 0.000 2.443 385 N HA -0.097 4.644 4.740 0.001 0.000 0.184 385 N C 1.527 176.981 175.510 -0.094 0.000 1.037 385 N CA 1.614 54.488 53.050 -0.294 0.000 0.896 385 N CB -0.492 37.549 38.487 -0.744 0.000 0.959 385 N HN 0.222 nan 8.380 nan 0.000 0.442 386 G N -0.876 107.893 108.800 -0.052 0.000 2.195 386 G HA2 -0.327 3.634 3.960 0.001 0.000 0.246 386 G HA3 -0.327 3.634 3.960 0.001 0.000 0.246 386 G C 0.433 175.581 174.900 0.413 0.000 0.984 386 G CA 0.558 45.761 45.100 0.171 0.000 0.633 386 G HN 0.717 nan 8.290 nan 0.000 0.525 387 Y N -2.954 117.473 120.300 0.212 0.000 2.672 387 Y HA 0.704 5.255 4.550 0.001 0.000 0.252 387 Y C 0.106 176.276 175.900 0.449 0.000 1.132 387 Y CA -1.886 56.383 58.100 0.283 0.000 1.228 387 Y CB 0.309 38.888 38.460 0.198 0.000 1.310 387 Y HN 0.056 nan 8.280 nan 0.000 0.549 388 W N 3.266 124.502 121.300 -0.107 0.000 2.376 388 W HA 0.546 5.207 4.660 0.001 0.000 0.312 388 W C -0.486 176.039 176.519 0.010 0.000 1.060 388 W CA -2.281 55.022 57.345 -0.069 0.000 1.221 388 W CB 1.602 30.945 29.460 -0.194 0.000 1.281 388 W HN -0.000 nan 8.180 nan 0.000 0.456 389 M N 5.842 125.538 119.600 0.159 0.000 2.066 389 M HA 0.375 4.855 4.480 0.001 0.000 0.340 389 M C -0.833 175.373 176.300 -0.156 0.000 1.053 389 M CA -0.609 54.620 55.300 -0.118 0.000 0.983 389 M CB 0.562 32.996 32.600 -0.276 0.000 1.520 389 M HN 0.188 nan 8.290 nan 0.000 0.428 390 V N 5.879 125.687 119.914 -0.177 0.000 2.383 390 V HA 0.555 4.676 4.120 0.001 0.000 0.275 390 V C -0.968 175.011 176.094 -0.192 0.000 1.036 390 V CA -0.377 61.828 62.300 -0.158 0.000 0.889 390 V CB 1.435 33.234 31.823 -0.040 0.000 0.985 390 V HN 0.614 nan 8.190 nan 0.000 0.459 391 V N 6.308 126.116 119.914 -0.176 0.000 2.294 391 V HA 0.407 4.528 4.120 0.001 0.000 0.272 391 V C 0.346 176.384 176.094 -0.094 0.000 1.027 391 V CA -0.397 61.803 62.300 -0.166 0.000 0.823 391 V CB 0.738 32.505 31.823 -0.093 0.000 1.030 391 V HN 0.973 nan 8.190 nan 0.000 0.457 392 E N 3.668 123.827 120.200 -0.069 0.000 2.003 392 E HA 0.247 4.598 4.350 0.001 0.000 0.279 392 E C -0.460 176.167 176.600 0.044 0.000 1.132 392 E CA -0.300 56.127 56.400 0.045 0.000 0.888 392 E CB 0.810 30.491 29.700 -0.031 0.000 1.056 392 E HN 0.659 nan 8.360 nan 0.000 0.399 393 C N 2.156 121.513 119.300 0.096 0.000 2.345 393 C HA 0.069 4.529 4.460 0.001 0.000 0.369 393 C C 1.997 177.067 174.990 0.133 0.000 1.273 393 C CA -0.503 58.559 59.018 0.074 0.000 2.310 393 C CB 0.886 28.647 27.740 0.036 0.000 2.219 393 C HN 0.786 nan 8.230 nan 0.000 0.587 394 D N -0.304 120.146 120.400 0.083 0.000 2.126 394 D HA -0.162 4.479 4.640 0.001 0.000 0.190 394 D C 1.581 177.962 176.300 0.134 0.000 1.001 394 D CA 1.915 55.969 54.000 0.089 0.000 0.841 394 D CB 0.113 40.945 40.800 0.052 0.000 0.949 394 D HN 0.656 nan 8.370 nan 0.000 0.446 395 Q N -1.649 118.187 119.800 0.059 0.000 2.171 395 Q HA 0.220 4.560 4.340 0.001 0.000 0.218 395 Q C -0.343 175.583 176.000 -0.123 0.000 0.822 395 Q CA -0.022 55.771 55.803 -0.016 0.000 0.987 395 Q CB 1.919 30.633 28.738 -0.042 0.000 1.144 395 Q HN 0.037 nan 8.270 nan 0.000 0.494 396 T N -0.406 114.090 114.554 -0.096 0.000 2.802 396 T HA 0.439 4.789 4.350 0.001 0.000 0.311 396 T C -2.160 172.464 174.700 -0.127 0.000 1.405 396 T CA -0.577 61.423 62.100 -0.166 0.000 1.016 396 T CB 2.069 70.870 68.868 -0.112 0.000 1.352 396 T HN -0.022 nan 8.240 nan 0.000 0.498 397 V N 3.161 122.980 119.914 -0.158 0.000 2.588 397 V HA 0.880 5.001 4.120 0.001 0.000 0.304 397 V C -1.406 174.609 176.094 -0.131 0.000 1.042 397 V CA -0.382 61.851 62.300 -0.110 0.000 0.877 397 V CB 1.582 33.327 31.823 -0.131 0.000 0.996 397 V HN 0.768 nan 8.190 nan 0.000 0.425 398 V N 6.038 125.817 119.914 -0.225 0.000 2.417 398 V HA 0.474 4.594 4.120 0.001 0.000 0.291 398 V C -0.056 175.687 176.094 -0.585 0.000 1.024 398 V CA -0.435 61.600 62.300 -0.442 0.000 0.861 398 V CB 1.335 32.899 31.823 -0.431 0.000 0.985 398 V HN 1.070 nan 8.190 nan 0.000 0.436 399 C N 6.765 125.533 119.300 -0.886 0.000 2.293 399 C HA 0.691 5.152 4.460 0.001 0.000 0.323 399 C C -0.376 174.082 174.990 -0.886 0.000 1.240 399 C CA -0.717 57.753 59.018 -0.912 0.000 1.497 399 C CB -0.759 26.159 27.740 -1.371 0.000 2.171 399 C HN 0.697 nan 8.230 nan 0.000 0.465 400 F N 3.861 123.583 119.950 -0.381 0.000 2.394 400 F HA 0.337 4.864 4.527 0.001 0.000 0.340 400 F C 0.683 176.427 175.800 -0.093 0.000 1.105 400 F CA 0.059 57.949 58.000 -0.183 0.000 1.124 400 F CB 0.730 39.686 39.000 -0.074 0.000 1.145 400 F HN 0.513 nan 8.300 nan 0.000 0.505 401 D N 3.755 124.290 120.400 0.224 0.000 2.347 401 D HA 0.196 4.837 4.640 0.001 0.000 0.235 401 D C 0.596 177.122 176.300 0.376 0.000 1.149 401 D CA -0.021 54.188 54.000 0.348 0.000 0.850 401 D CB 0.888 41.865 40.800 0.294 0.000 1.061 401 D HN 0.513 nan 8.370 nan 0.000 0.487 402 L N 3.455 124.929 121.223 0.419 0.000 2.554 402 L HA 0.112 4.453 4.340 0.001 0.000 0.226 402 L C 2.218 179.225 176.870 0.229 0.000 1.137 402 L CA 0.193 55.230 54.840 0.328 0.000 0.863 402 L CB 0.007 42.254 42.059 0.314 0.000 0.985 402 L HN 0.235 nan 8.230 nan 0.000 0.451 403 R N 0.031 120.654 120.500 0.204 0.000 2.189 403 R HA 0.029 4.369 4.340 0.001 0.000 0.218 403 R C 0.487 176.827 176.300 0.066 0.000 1.074 403 R CA 0.680 56.825 56.100 0.075 0.000 0.991 403 R CB 0.134 30.408 30.300 -0.043 0.000 0.883 403 R HN 0.297 nan 8.270 nan 0.000 0.457 404 K N 0.526 120.989 120.400 0.105 0.000 2.303 404 K HA 0.188 4.509 4.320 0.001 0.000 0.233 404 K C -0.617 176.021 176.600 0.063 0.000 1.046 404 K CA -0.984 55.347 56.287 0.074 0.000 0.895 404 K CB 0.625 33.176 32.500 0.085 0.000 1.220 404 K HN -0.188 nan 8.250 nan 0.000 0.470 405 D N 1.382 121.800 120.400 0.029 0.000 2.548 405 D HA -0.050 4.591 4.640 0.001 0.000 0.231 405 D C -0.097 176.181 176.300 -0.037 0.000 1.142 405 D CA 0.281 54.274 54.000 -0.012 0.000 0.866 405 D CB 0.398 41.186 40.800 -0.020 0.000 1.190 405 D HN 0.061 nan 8.370 nan 0.000 0.469 406 V N 2.283 122.107 119.914 -0.149 0.000 2.539 406 V HA 0.274 4.394 4.120 0.001 0.000 0.300 406 V C 1.659 177.551 176.094 -0.337 0.000 1.019 406 V CA 1.567 63.626 62.300 -0.401 0.000 1.160 406 V CB 0.404 31.848 31.823 -0.632 0.000 0.901 406 V HN 0.949 nan 8.190 nan 0.000 0.481 407 G N 3.738 112.389 108.800 -0.248 0.000 2.218 407 G HA2 -0.209 3.752 3.960 0.001 0.000 0.216 407 G HA3 -0.209 3.752 3.960 0.001 0.000 0.216 407 G C 0.283 175.377 174.900 0.323 0.000 0.994 407 G CA -0.067 45.089 45.100 0.092 0.000 0.637 407 G HN 0.738 nan 8.290 nan 0.000 0.505 408 T N 2.927 117.626 114.554 0.242 0.000 2.799 408 T HA 0.515 4.866 4.350 0.001 0.000 0.296 408 T C 0.431 175.248 174.700 0.195 0.000 0.947 408 T CA 0.004 62.211 62.100 0.179 0.000 1.141 408 T CB 1.569 70.513 68.868 0.127 0.000 0.891 408 T HN 0.220 nan 8.240 nan 0.000 0.533 409 L N 2.596 123.824 121.223 0.008 0.000 2.436 409 L HA 0.425 4.766 4.340 0.001 0.000 0.265 409 L C 1.492 178.240 176.870 -0.202 0.000 1.168 409 L CA 0.108 54.810 54.840 -0.231 0.000 0.815 409 L CB 0.246 42.105 42.059 -0.334 0.000 1.109 409 L HN 0.784 nan 8.230 nan 0.000 0.462 410 A N 2.625 125.180 122.820 -0.442 0.000 1.930 410 A HA 0.056 4.376 4.320 0.001 0.000 0.215 410 A C -0.006 177.464 177.584 -0.190 0.000 1.176 410 A CA 1.288 53.103 52.037 -0.370 0.000 0.632 410 A CB -0.336 18.050 19.000 -1.023 0.000 0.819 410 A HN 0.699 nan 8.150 nan 0.000 0.445 411 Y N -3.868 116.258 120.300 -0.290 0.000 2.638 411 Y HA 0.688 5.239 4.550 0.001 0.000 0.335 411 Y C -3.272 172.544 175.900 -0.140 0.000 1.155 411 Y CA -3.517 54.498 58.100 -0.142 0.000 1.046 411 Y CB 0.307 38.716 38.460 -0.086 0.000 1.303 411 Y HN -0.135 nan 8.280 nan 0.000 0.460 412 P HA 0.143 nan 4.420 nan 0.000 0.274 412 P C -0.320 177.054 177.300 0.123 0.000 1.231 412 P CA -0.201 62.929 63.100 0.049 0.000 0.790 412 P CB 1.133 32.868 31.700 0.058 0.000 0.951 413 T N 0.118 114.688 114.554 0.028 0.000 2.761 413 T HA 0.312 4.662 4.350 0.001 0.000 0.296 413 T C -0.805 174.020 174.700 0.207 0.000 0.934 413 T CA -0.152 61.985 62.100 0.062 0.000 1.091 413 T CB -0.205 68.635 68.868 -0.048 0.000 0.896 413 T HN 0.332 nan 8.240 nan 0.000 0.515 414 Y N 2.165 122.503 120.300 0.064 0.000 2.492 414 Y HA 0.481 5.032 4.550 0.001 0.000 0.346 414 Y C -0.252 175.638 175.900 -0.018 0.000 0.997 414 Y CA -1.174 56.945 58.100 0.031 0.000 1.025 414 Y CB 2.059 40.553 38.460 0.058 0.000 1.263 414 Y HN 0.870 nan 8.280 nan 0.000 0.454 415 T N 6.137 120.325 114.554 -0.611 0.000 2.856 415 T HA 0.503 4.854 4.350 0.001 0.000 0.292 415 T C 0.459 174.761 174.700 -0.663 0.000 0.980 415 T CA -0.264 61.526 62.100 -0.515 0.000 1.091 415 T CB 0.603 69.222 68.868 -0.415 0.000 0.936 415 T HN 0.486 nan 8.240 nan 0.000 0.503 423 T N -0.441 114.139 114.554 0.042 0.000 3.192 423 T HA 0.377 4.728 4.350 0.001 0.000 0.295 423 T C -0.191 174.545 174.700 0.060 0.000 0.947 423 T CA -0.002 62.124 62.100 0.043 0.000 0.916 423 T CB 1.482 70.359 68.868 0.014 0.000 1.169 423 T HN 0.228 nan 8.240 nan 0.000 0.540 424 V N 1.729 121.694 119.914 0.085 0.000 2.567 424 V HA 0.578 4.698 4.120 0.001 0.000 0.298 424 V C -0.283 175.916 176.094 0.175 0.000 1.047 424 V CA -0.690 61.680 62.300 0.115 0.000 0.880 424 V CB 1.825 33.689 31.823 0.068 0.000 1.009 424 V HN 0.294 nan 8.190 nan 0.000 0.429 425 T N 4.528 119.217 114.554 0.224 0.000 2.943 425 T HA 0.843 5.194 4.350 0.001 0.000 0.284 425 T C -0.935 173.905 174.700 0.234 0.000 1.015 425 T CA -0.183 62.023 62.100 0.177 0.000 1.042 425 T CB 1.321 70.269 68.868 0.134 0.000 1.055 425 T HN 0.802 nan 8.240 nan 0.000 0.500 426 Y N 0.323 120.641 120.300 0.030 0.000 2.744 426 Y HA 0.805 5.356 4.550 0.001 0.000 0.330 426 Y C -1.578 174.309 175.900 -0.021 0.000 1.263 426 Y CA -1.264 56.836 58.100 -0.001 0.000 1.065 426 Y CB 1.237 39.646 38.460 -0.085 0.000 1.306 426 Y HN 0.643 nan 8.280 nan 0.000 0.459 427 D N 0.046 120.515 120.400 0.115 0.000 2.663 427 D HA 0.558 5.199 4.640 0.001 0.000 0.233 427 D C -1.812 174.559 176.300 0.118 0.000 1.240 427 D CA -0.288 53.719 54.000 0.011 0.000 0.774 427 D CB 2.260 43.042 40.800 -0.031 0.000 1.443 427 D HN 0.749 nan 8.370 nan 0.000 0.441 428 I N 2.063 122.683 120.570 0.083 0.000 2.493 428 I HA 0.322 4.493 4.170 0.001 0.000 0.298 428 I C 0.124 176.294 176.117 0.088 0.000 0.998 428 I CA -1.017 60.329 61.300 0.077 0.000 1.137 428 I CB 1.627 39.681 38.000 0.089 0.000 1.310 428 I HN 0.409 nan 8.210 nan 0.000 0.445 429 D N 3.467 123.916 120.400 0.082 0.000 2.393 429 D HA -0.012 4.628 4.640 0.001 0.000 0.246 429 D C 0.345 176.695 176.300 0.084 0.000 1.275 429 D CA -0.192 53.875 54.000 0.112 0.000 0.979 429 D CB 0.679 41.583 40.800 0.172 0.000 1.101 429 D HN 0.384 nan 8.370 nan 0.000 0.505 430 D N -1.139 119.310 120.400 0.082 0.000 2.310 430 D HA -0.122 4.518 4.640 0.001 0.000 0.212 430 D C 1.896 178.212 176.300 0.027 0.000 0.965 430 D CA 1.270 55.303 54.000 0.055 0.000 0.879 430 D CB -0.239 40.591 40.800 0.050 0.000 0.921 430 D HN 0.481 nan 8.370 nan 0.000 0.510 431 S N -0.648 115.059 115.700 0.012 0.000 2.428 431 S HA 0.061 4.532 4.470 0.001 0.000 0.230 431 S C 1.876 176.466 174.600 -0.017 0.000 1.014 431 S CA 0.992 59.163 58.200 -0.047 0.000 0.957 431 S CB -0.139 63.017 63.200 -0.074 0.000 0.784 431 S HN 0.279 nan 8.310 nan 0.000 0.499 432 G N 0.936 109.796 108.800 0.099 0.000 2.143 432 G HA2 -0.258 3.703 3.960 0.001 0.000 0.248 432 G HA3 -0.258 3.703 3.960 0.001 0.000 0.248 432 G C 0.470 175.596 174.900 0.375 0.000 0.991 432 G CA 0.565 45.835 45.100 0.283 0.000 0.689 432 G HN 0.603 nan 8.290 nan 0.000 0.522 433 K N -0.724 119.794 120.400 0.197 0.000 2.517 433 K HA 0.170 4.491 4.320 0.001 0.000 0.210 433 K C 0.233 176.893 176.600 0.100 0.000 1.166 433 K CA -0.256 56.087 56.287 0.094 0.000 1.030 433 K CB 0.598 33.093 32.500 -0.008 0.000 0.974 433 K HN 0.284 nan 8.250 nan 0.000 0.585 434 N N 1.219 119.909 118.700 -0.017 0.000 2.284 434 N HA 0.343 5.084 4.740 0.001 0.000 0.300 434 N C -1.461 173.986 175.510 -0.106 0.000 1.047 434 N CA -0.362 52.493 53.050 -0.324 0.000 0.821 434 N CB 2.135 39.654 38.487 -1.613 0.000 1.337 434 N HN -0.017 nan 8.380 nan 0.000 0.482 435 M N 2.757 122.366 119.600 0.015 0.000 2.326 435 M HA 0.512 4.993 4.480 0.001 0.000 0.292 435 M C -1.779 174.635 176.300 0.189 0.000 1.081 435 M CA -0.575 54.737 55.300 0.019 0.000 0.919 435 M CB 1.781 34.200 32.600 -0.301 0.000 1.634 435 M HN 0.429 nan 8.290 nan 0.000 0.451 436 I N 3.841 124.546 120.570 0.225 0.000 2.406 436 I HA 0.628 4.799 4.170 0.001 0.000 0.290 436 I C -0.361 175.907 176.117 0.252 0.000 0.999 436 I CA -0.708 60.748 61.300 0.259 0.000 1.124 436 I CB 1.876 40.031 38.000 0.258 0.000 1.289 436 I HN 0.781 nan 8.210 nan 0.000 0.441 437 A N 6.126 129.115 122.820 0.282 0.000 2.342 437 A HA 0.628 4.948 4.320 0.001 0.000 0.323 437 A C -1.562 176.181 177.584 0.264 0.000 1.125 437 A CA -0.404 51.803 52.037 0.283 0.000 0.785 437 A CB 1.025 20.205 19.000 0.301 0.000 1.221 437 A HN 0.644 nan 8.150 nan 0.000 0.463 438 Y N 2.119 122.501 120.300 0.136 0.000 2.377 438 Y HA 0.586 5.136 4.550 0.001 0.000 0.339 438 Y C 0.261 176.237 175.900 0.126 0.000 1.011 438 Y CA -0.399 57.772 58.100 0.118 0.000 1.093 438 Y CB 1.811 40.334 38.460 0.104 0.000 1.201 438 Y HN 0.629 nan 8.280 nan 0.000 0.455 439 S N 4.995 120.292 115.700 -0.673 0.000 2.449 439 S HA 0.320 4.790 4.470 0.001 0.000 0.310 439 S C 0.130 174.342 174.600 -0.647 0.000 1.096 439 S CA -0.737 57.194 58.200 -0.447 0.000 1.095 439 S CB 0.480 63.539 63.200 -0.234 0.000 1.007 439 S HN 0.911 nan 8.310 nan 0.000 0.474 440 N N 3.431 122.009 118.700 -0.204 0.000 2.494 440 N HA -0.011 4.730 4.740 0.001 0.000 0.182 440 N C 1.065 176.553 175.510 -0.035 0.000 1.076 440 N CA 0.582 53.623 53.050 -0.014 0.000 0.908 440 N CB 0.229 38.796 38.487 0.132 0.000 0.967 440 N HN 0.730 nan 8.380 nan 0.000 0.449 441 E N 0.258 120.416 120.200 -0.069 0.000 2.051 441 E HA -0.040 4.311 4.350 0.001 0.000 0.189 441 E C 1.706 178.277 176.600 -0.048 0.000 0.979 441 E CA 1.077 57.452 56.400 -0.042 0.000 0.803 441 E CB 0.167 29.847 29.700 -0.034 0.000 0.761 441 E HN 0.268 nan 8.360 nan 0.000 0.451 442 S N -0.090 115.557 115.700 -0.088 0.000 2.535 442 S HA 0.053 4.524 4.470 0.001 0.000 0.214 442 S C 0.404 174.966 174.600 -0.064 0.000 0.980 442 S CA -0.292 57.868 58.200 -0.066 0.000 0.907 442 S CB 0.175 63.336 63.200 -0.065 0.000 0.790 442 S HN 0.113 nan 8.310 nan 0.000 0.510 443 N N 2.196 120.824 118.700 -0.120 0.000 2.705 443 N HA -0.137 4.604 4.740 0.001 0.000 0.255 443 N C -0.520 175.000 175.510 0.016 0.000 1.008 443 N CA 1.270 54.305 53.050 -0.025 0.000 0.742 443 N CB -1.660 36.924 38.487 0.163 0.000 0.906 443 N HN 0.890 nan 8.380 nan 0.000 0.541 444 S N -1.415 114.160 115.700 -0.208 0.000 2.564 444 S HA 0.770 5.241 4.470 0.001 0.000 0.274 444 S C -0.423 174.171 174.600 -0.009 0.000 1.124 444 S CA -1.036 57.146 58.200 -0.029 0.000 0.869 444 S CB 2.412 65.590 63.200 -0.035 0.000 1.105 444 S HN 0.181 nan 8.310 nan 0.000 0.472 445 L N 2.170 123.464 121.223 0.117 0.000 2.282 445 L HA 0.561 4.902 4.340 0.001 0.000 0.288 445 L C -0.220 176.692 176.870 0.070 0.000 1.033 445 L CA -0.345 54.585 54.840 0.150 0.000 0.807 445 L CB 1.923 44.084 42.059 0.170 0.000 1.209 445 L HN 0.771 nan 8.230 nan 0.000 0.423 446 T N 4.077 118.670 114.554 0.065 0.000 2.823 446 T HA 0.599 4.950 4.350 0.001 0.000 0.279 446 T C -0.156 174.523 174.700 -0.035 0.000 0.998 446 T CA -0.346 61.728 62.100 -0.044 0.000 0.994 446 T CB 1.430 70.241 68.868 -0.095 0.000 0.960 446 T HN 0.246 nan 8.240 nan 0.000 0.448 447 I N 3.254 123.759 120.570 -0.109 0.000 2.321 447 I HA 0.382 4.553 4.170 0.001 0.000 0.291 447 I C -0.935 175.085 176.117 -0.161 0.000 0.998 447 I CA -0.826 60.480 61.300 0.011 0.000 1.227 447 I CB 0.756 38.844 38.000 0.147 0.000 1.368 447 I HN 0.571 nan 8.210 nan 0.000 0.466 448 Y N 4.915 125.286 120.300 0.119 0.000 2.360 448 Y HA 0.522 5.073 4.550 0.001 0.000 0.337 448 Y C -0.036 176.052 175.900 0.313 0.000 1.039 448 Y CA -0.822 57.394 58.100 0.193 0.000 1.109 448 Y CB 1.527 40.081 38.460 0.157 0.000 1.201 448 Y HN 0.380 nan 8.280 nan 0.000 0.458 449 K N 2.531 123.170 120.400 0.400 0.000 2.221 449 K HA 0.353 4.673 4.320 0.001 0.000 0.258 449 K C -1.364 175.284 176.600 0.079 0.000 0.944 449 K CA -0.623 55.799 56.287 0.225 0.000 0.823 449 K CB 0.925 33.457 32.500 0.054 0.000 1.113 449 K HN 0.504 nan 8.250 nan 0.000 0.431 450 F N 3.711 123.355 119.950 -0.510 0.000 2.466 450 F HA 0.096 4.624 4.527 0.001 0.000 0.363 450 F C 0.223 175.754 175.800 -0.450 0.000 1.109 450 F CA -0.371 57.067 58.000 -0.937 0.000 1.161 450 F CB 0.316 38.453 39.000 -1.438 0.000 1.117 450 F HN 0.448 nan 8.300 nan 0.000 0.539 451 D N 5.219 125.043 120.400 -0.960 0.000 2.277 451 D HA 0.075 4.716 4.640 0.001 0.000 0.249 451 D C 0.593 176.440 176.300 -0.754 0.000 1.134 451 D CA -0.179 53.442 54.000 -0.633 0.000 0.863 451 D CB 1.486 42.027 40.800 -0.431 0.000 1.143 451 D HN 0.507 nan 8.370 nan 0.000 0.458 452 K N 2.678 122.845 120.400 -0.387 0.000 2.155 452 K HA -0.032 4.288 4.320 0.001 0.000 0.203 452 K C 1.795 178.292 176.600 -0.173 0.000 1.052 452 K CA 0.957 57.112 56.287 -0.221 0.000 0.948 452 K CB 0.227 32.679 32.500 -0.080 0.000 0.728 452 K HN 0.346 nan 8.250 nan 0.000 0.448 453 K N -0.621 119.674 120.400 -0.175 0.000 1.991 453 K HA -0.046 4.275 4.320 0.001 0.000 0.207 453 K C 2.167 178.670 176.600 -0.162 0.000 1.045 453 K CA 1.592 57.801 56.287 -0.131 0.000 0.937 453 K CB -0.246 32.191 32.500 -0.105 0.000 0.720 453 K HN 0.019 nan 8.250 nan 0.000 0.438 454 T N -0.339 114.080 114.554 -0.225 0.000 3.067 454 T HA -0.020 4.331 4.350 0.001 0.000 0.261 454 T C 0.058 174.593 174.700 -0.275 0.000 1.110 454 T CA 0.635 62.608 62.100 -0.212 0.000 1.113 454 T CB 0.069 68.822 68.868 -0.192 0.000 0.917 454 T HN 0.101 nan 8.240 nan 0.000 0.499 455 K N 1.531 121.653 120.400 -0.464 0.000 3.391 455 K HA -0.111 4.210 4.320 0.001 0.000 0.307 455 K C -0.635 175.641 176.600 -0.540 0.000 1.304 455 K CA 1.022 57.019 56.287 -0.484 0.000 0.904 455 K CB -1.927 30.508 32.500 -0.109 0.000 1.293 455 K HN 0.720 nan 8.250 nan 0.000 0.470 456 N N -1.370 116.912 118.700 -0.696 0.000 2.571 456 N HA 0.457 5.197 4.740 0.001 0.000 0.273 456 N C -1.039 174.208 175.510 -0.438 0.000 1.340 456 N CA -0.989 51.821 53.050 -0.399 0.000 0.789 456 N CB 0.305 38.733 38.487 -0.099 0.000 1.514 456 N HN 0.107 nan 8.380 nan 0.000 0.499 457 W N 0.324 121.615 121.300 -0.015 0.000 2.446 457 W HA 0.345 5.006 4.660 0.001 0.000 0.316 457 W C 0.781 177.350 176.519 0.083 0.000 1.376 457 W CA -0.067 57.307 57.345 0.048 0.000 1.300 457 W CB 0.599 30.052 29.460 -0.013 0.000 1.351 457 W HN 0.472 nan 8.180 nan 0.000 0.530 458 T N 4.115 118.845 114.554 0.294 0.000 2.829 458 T HA 0.297 4.647 4.350 0.001 0.000 0.280 458 T C -0.313 174.527 174.700 0.233 0.000 0.999 458 T CA -1.019 61.213 62.100 0.220 0.000 0.983 458 T CB 0.786 69.681 68.868 0.046 0.000 0.968 458 T HN 0.333 nan 8.240 nan 0.000 0.446 459 K N 3.118 123.596 120.400 0.131 0.000 2.416 459 K HA 0.077 4.398 4.320 0.001 0.000 0.283 459 K C 0.004 176.539 176.600 -0.108 0.000 1.037 459 K CA 0.088 56.272 56.287 -0.172 0.000 0.995 459 K CB 0.700 33.110 32.500 -0.150 0.000 0.938 459 K HN 0.731 nan 8.250 nan 0.000 0.475 460 D N 1.989 122.305 120.400 -0.141 0.000 2.856 460 D HA 0.075 4.716 4.640 0.001 0.000 0.283 460 D C -0.509 175.764 176.300 -0.045 0.000 1.051 460 D CA 0.667 54.639 54.000 -0.046 0.000 0.965 460 D CB 0.704 41.513 40.800 0.014 0.000 1.201 460 D HN 0.365 nan 8.370 nan 0.000 0.474 461 E N 0.150 120.310 120.200 -0.067 0.000 2.390 461 E HA 0.358 4.709 4.350 0.001 0.000 0.277 461 E C -1.571 174.990 176.600 -0.065 0.000 0.939 461 E CA -0.471 55.905 56.400 -0.040 0.000 0.769 461 E CB 2.047 31.752 29.700 0.008 0.000 1.251 461 E HN 0.114 nan 8.360 nan 0.000 0.450 462 E N 0.585 120.760 120.200 -0.041 0.000 2.272 462 E HA 0.556 4.907 4.350 0.001 0.000 0.269 462 E C -1.494 175.103 176.600 -0.005 0.000 0.877 462 E CA -0.417 55.963 56.400 -0.032 0.000 0.755 462 E CB 1.440 31.113 29.700 -0.045 0.000 1.192 462 E HN 0.256 nan 8.360 nan 0.000 0.422 463 S N 1.542 117.250 115.700 0.012 0.000 2.557 463 S HA 0.653 5.123 4.470 0.001 0.000 0.291 463 S C -1.004 173.620 174.600 0.040 0.000 1.116 463 S CA -0.689 57.527 58.200 0.026 0.000 0.992 463 S CB 1.728 64.948 63.200 0.033 0.000 1.028 463 S HN 0.615 nan 8.310 nan 0.000 0.484 464 A N 2.793 125.636 122.820 0.037 0.000 2.331 464 A HA 0.710 5.030 4.320 0.001 0.000 0.283 464 A C -0.654 176.975 177.584 0.076 0.000 1.142 464 A CA -0.385 51.683 52.037 0.051 0.000 0.812 464 A CB 0.047 19.067 19.000 0.034 0.000 1.074 464 A HN 0.680 nan 8.150 nan 0.000 0.497 465 L N 1.805 123.101 121.223 0.122 0.000 2.312 465 L HA 0.364 4.705 4.340 0.001 0.000 0.281 465 L C -0.417 176.523 176.870 0.116 0.000 1.070 465 L CA 0.263 55.187 54.840 0.140 0.000 0.805 465 L CB 1.394 43.596 42.059 0.239 0.000 1.174 465 L HN 0.716 nan 8.230 nan 0.000 0.434 466 C N 5.373 124.725 119.300 0.087 0.000 2.264 466 C HA 0.759 5.220 4.460 0.001 0.000 0.324 466 C C 0.030 175.063 174.990 0.072 0.000 1.267 466 C CA -0.751 58.308 59.018 0.069 0.000 1.618 466 C CB -0.361 27.406 27.740 0.045 0.000 2.278 466 C HN 0.667 nan 8.230 nan 0.000 0.499 473 D N 0.536 120.792 120.400 -0.241 0.000 2.312 473 D HA 0.536 5.177 4.640 0.001 0.000 0.252 473 D C -0.791 175.399 176.300 -0.182 0.000 1.150 473 D CA 0.762 54.658 54.000 -0.173 0.000 0.870 473 D CB 0.154 40.941 40.800 -0.021 0.000 1.153 473 D HN 0.292 nan 8.370 nan 0.000 0.457 474 F N 1.199 121.195 119.950 0.076 0.000 2.438 474 F HA 0.121 4.649 4.527 0.001 0.000 0.360 474 F C 1.962 177.802 175.800 0.068 0.000 1.118 474 F CA -0.390 57.614 58.000 0.006 0.000 1.164 474 F CB 0.707 39.585 39.000 -0.204 0.000 1.131 474 F HN 0.320 nan 8.300 nan 0.000 0.527 475 T N -2.206 112.477 114.554 0.215 0.000 3.081 475 T HA 0.080 4.431 4.350 0.001 0.000 0.250 475 T C 0.049 174.817 174.700 0.114 0.000 1.100 475 T CA 0.107 62.294 62.100 0.146 0.000 1.038 475 T CB 0.044 68.974 68.868 0.103 0.000 0.962 475 T HN 0.431 nan 8.240 nan 0.000 0.516 476 D N 0.433 120.903 120.400 0.116 0.000 2.583 476 D HA 0.597 5.237 4.640 0.001 0.000 0.248 476 D C -1.118 175.179 176.300 -0.006 0.000 1.209 476 D CA -0.771 53.252 54.000 0.038 0.000 0.848 476 D CB 2.336 43.161 40.800 0.042 0.000 1.431 476 D HN 0.431 nan 8.370 nan 0.000 0.436 477 M N -0.347 119.216 119.600 -0.062 0.000 2.603 477 M HA 0.589 5.070 4.480 0.001 0.000 0.275 477 M C -2.064 174.179 176.300 -0.095 0.000 1.226 477 M CA -0.753 54.488 55.300 -0.099 0.000 0.870 477 M CB 3.000 35.542 32.600 -0.096 0.000 1.716 477 M HN -0.045 nan 8.290 nan 0.000 0.482 478 D N 1.513 121.853 120.400 -0.099 0.000 2.780 478 D HA 0.585 5.225 4.640 0.001 0.000 0.242 478 D C -1.241 175.033 176.300 -0.045 0.000 1.135 478 D CA -0.366 53.593 54.000 -0.070 0.000 0.859 478 D CB 3.462 44.209 40.800 -0.088 0.000 1.530 478 D HN 0.463 nan 8.370 nan 0.000 0.493 479 V N 1.596 121.518 119.914 0.012 0.000 2.539 479 V HA 0.440 4.561 4.120 0.001 0.000 0.292 479 V C 0.259 176.371 176.094 0.030 0.000 1.045 479 V CA -0.568 61.767 62.300 0.058 0.000 0.945 479 V CB 1.700 33.642 31.823 0.198 0.000 0.993 479 V HN 0.347 nan 8.190 nan 0.000 0.464 480 V N 1.831 121.734 119.914 -0.019 0.000 2.823 480 V HA 0.860 4.981 4.120 0.001 0.000 0.312 480 V C -0.370 175.673 176.094 -0.085 0.000 1.072 480 V CA -0.825 61.438 62.300 -0.061 0.000 0.937 480 V CB 1.579 33.316 31.823 -0.144 0.000 1.013 480 V HN 1.121 nan 8.190 nan 0.000 0.430 481 C N 0.544 119.796 119.300 -0.079 0.000 3.006 481 C HA 1.008 5.468 4.460 0.001 0.000 0.359 481 C C 0.220 175.139 174.990 -0.118 0.000 1.103 481 C CA 0.190 59.119 59.018 -0.149 0.000 1.286 481 C CB 0.831 28.437 27.740 -0.224 0.000 1.694 481 C HN 1.506 nan 8.230 nan 0.000 0.511 482 G N 0.935 109.646 108.800 -0.149 0.000 3.135 482 G HA2 0.565 4.526 3.960 0.001 0.000 0.278 482 G HA3 0.565 4.526 3.960 0.001 0.000 0.278 482 G C -0.153 174.694 174.900 -0.088 0.000 1.302 482 G CA -0.257 44.781 45.100 -0.103 0.000 0.880 482 G HN 0.594 nan 8.290 nan 0.000 0.574 483 D N -0.122 120.262 120.400 -0.027 0.000 2.221 483 D HA -0.074 4.567 4.640 0.001 0.000 0.204 483 D C 2.453 178.723 176.300 -0.049 0.000 0.982 483 D CA 1.598 55.590 54.000 -0.014 0.000 0.857 483 D CB -0.379 40.455 40.800 0.057 0.000 0.934 483 D HN 0.402 nan 8.370 nan 0.000 0.475 484 G N -0.428 108.330 108.800 -0.069 0.000 2.422 484 G HA2 0.210 4.170 3.960 0.001 0.000 0.218 484 G HA3 0.210 4.170 3.960 0.001 0.000 0.218 484 G C 0.795 175.631 174.900 -0.105 0.000 1.146 484 G CA 0.886 45.938 45.100 -0.080 0.000 0.769 484 G HN 0.641 nan 8.290 nan 0.000 0.547 485 G N -1.384 107.328 108.800 -0.147 0.000 2.339 485 G HA2 0.194 4.155 3.960 0.001 0.000 0.381 485 G HA3 0.194 4.155 3.960 0.001 0.000 0.381 485 G C -0.976 173.777 174.900 -0.245 0.000 1.400 485 G CA -0.810 44.176 45.100 -0.190 0.000 1.002 485 G HN 0.345 nan 8.290 nan 0.000 0.633 486 I N 1.168 121.539 120.570 -0.332 0.000 2.416 486 I HA 0.522 4.692 4.170 0.001 0.000 0.288 486 I C 0.898 176.865 176.117 -0.249 0.000 1.051 486 I CA 0.010 61.070 61.300 -0.400 0.000 1.375 486 I CB 1.337 38.915 38.000 -0.703 0.000 1.407 486 I HN 0.866 nan 8.210 nan 0.000 0.516 487 A N 5.275 127.979 122.820 -0.192 0.000 2.374 487 A HA 0.906 5.226 4.320 0.001 0.000 0.317 487 A C -0.653 176.871 177.584 -0.101 0.000 1.094 487 A CA -0.651 51.305 52.037 -0.134 0.000 0.765 487 A CB 1.539 20.466 19.000 -0.121 0.000 1.268 487 A HN 0.766 nan 8.150 nan 0.000 0.438 488 A N 1.560 124.325 122.820 -0.092 0.000 2.303 488 A HA 0.666 4.986 4.320 0.001 0.000 0.320 488 A C -0.794 176.707 177.584 -0.137 0.000 1.192 488 A CA -0.369 51.613 52.037 -0.091 0.000 0.821 488 A CB 0.061 19.016 19.000 -0.076 0.000 1.188 488 A HN 0.649 nan 8.150 nan 0.000 0.492 489 I N 3.207 123.688 120.570 -0.148 0.000 2.301 489 I HA 0.210 4.381 4.170 0.001 0.000 0.292 489 I C -0.293 175.682 176.117 -0.237 0.000 1.046 489 I CA 0.419 61.611 61.300 -0.179 0.000 1.282 489 I CB 0.760 38.623 38.000 -0.227 0.000 1.409 489 I HN 0.483 nan 8.210 nan 0.000 0.484 490 L N 7.429 128.440 121.223 -0.353 0.000 2.275 490 L HA 0.478 4.819 4.340 0.001 0.000 0.288 490 L C 0.034 176.721 176.870 -0.305 0.000 1.046 490 L CA -0.602 53.872 54.840 -0.609 0.000 0.805 490 L CB 0.546 41.690 42.059 -1.525 0.000 1.193 490 L HN 0.494 nan 8.230 nan 0.000 0.426 491 K N 2.206 122.585 120.400 -0.034 0.000 2.221 491 K HA 0.566 4.886 4.320 0.001 0.000 0.258 491 K C -0.353 176.488 176.600 0.401 0.000 0.944 491 K CA -0.650 55.754 56.287 0.196 0.000 0.823 491 K CB 2.205 34.756 32.500 0.084 0.000 1.113 491 K HN 0.498 nan 8.250 nan 0.000 0.431 492 T N 0.370 115.172 114.554 0.413 0.000 2.902 492 T HA 0.100 4.451 4.350 0.001 0.000 0.287 492 T C 1.093 175.958 174.700 0.273 0.000 1.048 492 T CA -0.803 61.456 62.100 0.265 0.000 0.941 492 T CB 0.307 69.263 68.868 0.147 0.000 1.432 492 T HN 0.448 nan 8.240 nan 0.000 0.586 493 N N 1.444 120.233 118.700 0.148 0.000 2.396 493 N HA -0.039 4.701 4.740 0.001 0.000 0.180 493 N C 0.770 176.288 175.510 0.013 0.000 1.028 493 N CA 1.061 54.158 53.050 0.080 0.000 0.893 493 N CB -0.173 38.331 38.487 0.029 0.000 0.967 493 N HN 0.737 nan 8.380 nan 0.000 0.440 494 D N -2.311 118.136 120.400 0.078 0.000 2.516 494 D HA 0.087 4.727 4.640 0.001 0.000 0.241 494 D C -0.155 176.261 176.300 0.193 0.000 1.246 494 D CA -0.272 53.731 54.000 0.004 0.000 0.808 494 D CB -0.103 40.681 40.800 -0.026 0.000 1.147 494 D HN 0.026 nan 8.370 nan 0.000 0.527 495 S N -0.414 115.501 115.700 0.359 0.000 2.618 495 S HA 0.805 5.275 4.470 0.001 0.000 0.277 495 S C -0.913 173.907 174.600 0.366 0.000 1.138 495 S CA -1.100 57.282 58.200 0.303 0.000 0.844 495 S CB 1.588 64.836 63.200 0.080 0.000 1.127 495 S HN 0.333 nan 8.310 nan 0.000 0.474 496 F N -0.680 119.335 119.950 0.109 0.000 2.626 496 F HA 0.807 5.334 4.527 0.001 0.000 0.311 496 F C -1.203 174.581 175.800 -0.027 0.000 1.088 496 F CA -1.033 56.944 58.000 -0.038 0.000 0.949 496 F CB 1.310 40.129 39.000 -0.301 0.000 1.322 496 F HN 0.637 nan 8.300 nan 0.000 0.461 497 N N 1.802 120.572 118.700 0.117 0.000 2.346 497 N HA 0.569 5.310 4.740 0.001 0.000 0.289 497 N C -1.544 173.970 175.510 0.007 0.000 1.027 497 N CA -0.640 52.412 53.050 0.004 0.000 0.864 497 N CB 2.417 40.861 38.487 -0.073 0.000 1.370 497 N HN 0.543 nan 8.380 nan 0.000 0.481 498 I N 2.616 123.224 120.570 0.064 0.000 2.304 498 I HA 0.303 4.473 4.170 0.001 0.000 0.291 498 I C -0.576 175.519 176.117 -0.037 0.000 1.018 498 I CA -0.815 60.492 61.300 0.011 0.000 1.260 498 I CB 0.837 38.870 38.000 0.056 0.000 1.390 498 I HN 0.103 nan 8.210 nan 0.000 0.475 499 V N 5.750 125.618 119.914 -0.078 0.000 2.448 499 V HA 0.587 4.707 4.120 0.001 0.000 0.295 499 V C 0.490 176.542 176.094 -0.070 0.000 1.025 499 V CA -0.718 61.540 62.300 -0.071 0.000 0.859 499 V CB 1.463 33.233 31.823 -0.089 0.000 0.988 499 V HN 0.825 nan 8.190 nan 0.000 0.431 500 A N 5.052 127.836 122.820 -0.060 0.000 2.340 500 A HA 0.801 5.122 4.320 0.001 0.000 0.268 500 A C -0.731 176.808 177.584 -0.074 0.000 1.100 500 A CA -0.312 51.680 52.037 -0.075 0.000 0.803 500 A CB 0.397 19.358 19.000 -0.065 0.000 1.043 500 A HN 0.725 nan 8.150 nan 0.000 0.488 501 L N 2.511 123.672 121.223 -0.103 0.000 2.295 501 L HA 0.409 4.750 4.340 0.001 0.000 0.281 501 L C 0.719 177.525 176.870 -0.107 0.000 1.018 501 L CA 0.224 55.007 54.840 -0.096 0.000 0.841 501 L CB 1.485 43.474 42.059 -0.117 0.000 1.218 501 L HN 0.854 nan 8.230 nan 0.000 0.424 502 T N 1.252 115.763 114.554 -0.072 0.000 2.943 502 T HA 0.710 5.061 4.350 0.001 0.000 0.284 502 T C -2.477 172.193 174.700 -0.051 0.000 1.015 502 T CA -2.261 59.800 62.100 -0.065 0.000 1.042 502 T CB 1.616 70.456 68.868 -0.047 0.000 1.055 502 T HN 0.101 nan 8.240 nan 0.000 0.500 503 P HA 0.000 nan 4.420 nan 0.000 0.216 503 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 503 P CB 0.000 31.684 31.700 -0.027 0.000 0.726