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 2pz1_1_A DATA FIRST_RESID 181 DATA SEQUENCE GGEQLAINEL ISDGSVVCAE ALWDHVTMDD QELGFKAGDV IEVMDATNRE DATA SEQUENCE WWWGRVADGE GWFPASFVRL RVNQXXXXXX XXXXXXXXXX XXXXXXXQSS DATA SEQUENCE KDQMRTNVIN EILSTERDYI KHLRDICEGY VRQCRKRADM FSEEQLRTIF DATA SEQUENCE GNIEDIYRCQ KAFVKALEQR FNRERPHLSE LGACFLEHQA DFQIYSEYCN DATA SEQUENCE NHPNACVELS RLTKLSKYVY FFEACRLLQK MIDISLDGFL LTPVQKICKY DATA SEQUENCE PLQLAELLKY THPQHRDFKD VEAALHAMKN VAQLINERKR RLENIDKIAQ DATA SEQUENCE WQSSIEDWEG EDLLVRSSEL IYSGELTRVT QPQAKSQQRM FFLFDHQLIY DATA SEQUENCE CKKDLLRRDV LYYKGRLDMD GLEVVDLEDG KDRDLHVSIK NAFRLHRGAT DATA SEQUENCE GDSHLLCTRK PEQKQRWLKA FAREREQVQL D 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 181 G HA2 0.000 nan 3.960 nan 0.000 0.244 181 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 181 G C 0.000 174.872 174.900 -0.047 0.000 0.946 181 G CA 0.000 45.049 45.100 -0.085 0.000 0.502 182 G N 0.500 109.277 108.800 -0.037 0.000 2.255 182 G HA2 0.498 4.456 3.960 -0.004 0.000 0.216 182 G HA3 0.498 4.456 3.960 -0.004 0.000 0.216 182 G C -0.561 174.332 174.900 -0.012 0.000 1.307 182 G CA 0.437 45.526 45.100 -0.019 0.000 1.162 182 G HN 1.831 nan 8.290 nan 0.000 0.494 183 E N 0.517 120.713 120.200 -0.006 0.000 2.156 183 E HA 0.665 5.012 4.350 -0.004 0.000 0.279 183 E C 0.110 176.707 176.600 -0.004 0.000 0.965 183 E CA -0.743 55.656 56.400 -0.002 0.000 0.789 183 E CB 1.515 31.217 29.700 0.003 0.000 1.098 183 E HN 0.493 nan 8.360 nan 0.000 0.397 184 Q N 2.259 122.057 119.800 -0.003 0.000 2.443 184 Q HA 0.267 4.605 4.340 -0.004 0.000 0.232 184 Q C -0.520 175.479 176.000 -0.002 0.000 1.026 184 Q CA -0.318 55.482 55.803 -0.004 0.000 0.924 184 Q CB 0.929 29.666 28.738 -0.002 0.000 1.256 184 Q HN 0.573 nan 8.270 nan 0.000 0.519 185 L N -0.172 121.049 121.223 -0.004 0.000 2.286 185 L HA 0.567 4.904 4.340 -0.004 0.000 0.265 185 L C -0.262 176.605 176.870 -0.005 0.000 1.012 185 L CA -0.535 54.302 54.840 -0.005 0.000 0.818 185 L CB 1.249 43.302 42.059 -0.009 0.000 1.337 185 L HN 0.673 nan 8.230 nan 0.000 0.438 186 A N 0.635 123.451 122.820 -0.007 0.000 2.340 186 A HA 0.328 4.646 4.320 -0.004 0.000 0.268 186 A C 1.161 178.728 177.584 -0.029 0.000 1.100 186 A CA -0.132 51.900 52.037 -0.009 0.000 0.803 186 A CB 0.012 19.009 19.000 -0.004 0.000 1.043 186 A HN 0.873 nan 8.150 nan 0.000 0.488 187 I N 1.106 121.649 120.570 -0.045 0.000 2.226 187 I HA -0.218 3.950 4.170 -0.004 0.000 0.245 187 I C 1.514 177.559 176.117 -0.119 0.000 1.100 187 I CA 1.665 62.906 61.300 -0.098 0.000 1.374 187 I CB -0.039 37.860 38.000 -0.169 0.000 1.057 187 I HN 0.723 nan 8.210 nan 0.000 0.413 188 N N 0.686 119.322 118.700 -0.106 0.000 2.396 188 N HA -0.202 4.536 4.740 -0.004 0.000 0.180 188 N C 1.645 177.121 175.510 -0.057 0.000 1.028 188 N CA 0.996 53.990 53.050 -0.094 0.000 0.893 188 N CB -0.137 38.307 38.487 -0.072 0.000 0.967 188 N HN 0.575 nan 8.380 nan 0.000 0.440 189 E N 0.676 120.850 120.200 -0.042 0.000 2.216 189 E HA -0.001 4.346 4.350 -0.004 0.000 0.192 189 E C 1.898 178.480 176.600 -0.029 0.000 0.988 189 E CA 0.157 56.540 56.400 -0.028 0.000 0.834 189 E CB 0.224 29.913 29.700 -0.019 0.000 0.772 189 E HN 0.269 nan 8.360 nan 0.000 0.479 190 L N 0.544 121.745 121.223 -0.037 0.000 2.027 190 L HA -0.131 4.207 4.340 -0.004 0.000 0.206 190 L C 2.447 179.296 176.870 -0.035 0.000 1.074 190 L CA 0.906 55.726 54.840 -0.033 0.000 0.745 190 L CB -0.276 41.761 42.059 -0.036 0.000 0.898 190 L HN 0.194 nan 8.230 nan 0.000 0.433 191 I N -0.901 119.638 120.570 -0.051 0.000 2.614 191 I HA -0.198 3.970 4.170 -0.004 0.000 0.258 191 I C 2.236 178.332 176.117 -0.035 0.000 1.189 191 I CA 0.712 61.983 61.300 -0.048 0.000 1.462 191 I CB -0.089 37.865 38.000 -0.076 0.000 1.092 191 I HN 0.145 nan 8.210 nan 0.000 0.442 192 S N -0.019 115.662 115.700 -0.033 0.000 2.496 192 S HA -0.072 4.395 4.470 -0.004 0.000 0.224 192 S C 1.317 175.907 174.600 -0.017 0.000 0.996 192 S CA 0.639 58.825 58.200 -0.023 0.000 0.927 192 S CB -0.043 63.145 63.200 -0.021 0.000 0.774 192 S HN 0.404 nan 8.310 nan 0.000 0.524 193 D N 0.433 120.823 120.400 -0.017 0.000 2.305 193 D HA 0.189 4.827 4.640 -0.004 0.000 0.206 193 D C 1.589 177.883 176.300 -0.010 0.000 0.974 193 D CA 0.892 54.885 54.000 -0.012 0.000 0.871 193 D CB 0.125 40.918 40.800 -0.012 0.000 0.947 193 D HN 0.454 nan 8.370 nan 0.000 0.516 194 G N 0.370 109.163 108.800 -0.012 0.000 2.176 194 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.232 194 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.232 194 G C 0.483 175.379 174.900 -0.006 0.000 0.986 194 G CA 0.225 45.320 45.100 -0.008 0.000 0.643 194 G HN 0.286 nan 8.290 nan 0.000 0.522 195 S N -0.683 115.012 115.700 -0.010 0.000 2.584 195 S HA 0.458 4.926 4.470 -0.004 0.000 0.270 195 S C 0.700 175.296 174.600 -0.007 0.000 1.346 195 S CA -0.032 58.163 58.200 -0.008 0.000 1.018 195 S CB 1.763 64.957 63.200 -0.011 0.000 0.899 195 S HN 0.680 nan 8.310 nan 0.000 0.542 196 V N 3.261 123.173 119.914 -0.003 0.000 2.383 196 V HA 0.383 4.501 4.120 -0.004 0.000 0.275 196 V C -0.016 176.077 176.094 -0.003 0.000 1.036 196 V CA -0.509 61.791 62.300 -0.001 0.000 0.889 196 V CB 1.111 32.935 31.823 0.002 0.000 0.985 196 V HN 0.663 nan 8.190 nan 0.000 0.459 197 V N 4.269 124.181 119.914 -0.004 0.000 2.378 197 V HA 0.625 4.742 4.120 -0.004 0.000 0.288 197 V C -0.289 175.810 176.094 0.008 0.000 1.016 197 V CA -0.369 61.928 62.300 -0.004 0.000 0.840 197 V CB 1.012 32.821 31.823 -0.023 0.000 0.994 197 V HN 0.862 nan 8.190 nan 0.000 0.431 198 C N 5.414 124.717 119.300 0.006 0.000 2.391 198 C HA 1.011 5.469 4.460 -0.004 0.000 0.339 198 C C 0.770 175.759 174.990 -0.000 0.000 1.205 198 C CA 0.372 59.386 59.018 -0.006 0.000 1.937 198 C CB 0.651 28.381 27.740 -0.016 0.000 2.341 198 C HN 1.335 nan 8.230 nan 0.000 0.516 199 A N 2.315 125.118 122.820 -0.029 0.000 2.564 199 A HA 0.894 5.212 4.320 -0.004 0.000 0.288 199 A C -1.377 176.132 177.584 -0.126 0.000 1.164 199 A CA -0.560 51.456 52.037 -0.035 0.000 0.712 199 A CB 1.195 20.221 19.000 0.044 0.000 1.303 199 A HN 0.833 nan 8.150 nan 0.000 0.418 200 E N -0.191 119.921 120.200 -0.146 0.000 2.314 200 E HA 0.565 4.913 4.350 -0.004 0.000 0.272 200 E C -0.581 175.869 176.600 -0.249 0.000 0.884 200 E CA -0.858 55.419 56.400 -0.204 0.000 0.753 200 E CB 2.257 31.872 29.700 -0.141 0.000 1.213 200 E HN 0.954 nan 8.360 nan 0.000 0.432 201 A N 2.170 124.788 122.820 -0.336 0.000 2.450 201 A HA 0.224 4.541 4.320 -0.004 0.000 0.255 201 A C 0.674 178.184 177.584 -0.125 0.000 1.096 201 A CA -0.023 51.855 52.037 -0.264 0.000 0.778 201 A CB -0.195 18.630 19.000 -0.291 0.000 1.031 201 A HN 0.650 nan 8.150 nan 0.000 0.494 202 L N -0.271 120.852 121.223 -0.166 0.000 2.515 202 L HA 0.459 4.796 4.340 -0.004 0.000 0.223 202 L C 0.023 176.802 176.870 -0.152 0.000 1.079 202 L CA -0.141 54.536 54.840 -0.270 0.000 0.857 202 L CB -0.025 41.718 42.059 -0.527 0.000 1.050 202 L HN 0.583 nan 8.230 nan 0.000 0.476 203 W N 0.565 121.866 121.300 0.002 0.000 2.882 203 W HA 0.466 5.126 4.660 0.001 0.000 0.345 203 W C -0.701 175.979 176.519 0.267 0.000 1.125 203 W CA -1.494 55.849 57.345 -0.003 0.000 1.167 203 W CB 0.851 30.108 29.460 -0.340 0.000 1.431 203 W HN -0.206 nan 8.180 nan 0.000 0.543 204 D N 0.347 121.008 120.400 0.435 0.000 2.399 204 D HA 0.083 4.720 4.640 -0.004 0.000 0.241 204 D C -0.378 176.170 176.300 0.412 0.000 1.133 204 D CA 0.862 55.079 54.000 0.362 0.000 0.890 204 D CB 0.451 41.358 40.800 0.178 0.000 1.201 204 D HN 0.177 nan 8.370 nan 0.000 0.432 205 H N 1.165 120.159 119.070 -0.126 0.000 2.638 205 H HA 0.462 5.015 4.556 -0.005 0.000 0.317 205 H C -1.378 173.789 175.328 -0.269 0.000 1.006 205 H CA -0.752 55.097 56.048 -0.332 0.000 1.222 205 H CB 0.309 29.376 29.762 -1.158 0.000 1.419 205 H HN 0.014 nan 8.280 nan 0.000 0.489 206 V N 5.272 124.946 119.914 -0.400 0.000 2.439 206 V HA 0.504 4.622 4.120 -0.004 0.000 0.282 206 V C 0.328 176.124 176.094 -0.496 0.000 1.039 206 V CA -0.268 61.824 62.300 -0.347 0.000 0.913 206 V CB 1.348 33.087 31.823 -0.140 0.000 0.983 206 V HN 0.927 nan 8.190 nan 0.000 0.460 207 T N 4.483 118.803 114.554 -0.389 0.000 3.047 207 T HA 0.488 4.835 4.350 -0.004 0.000 0.340 207 T C -0.117 174.463 174.700 -0.200 0.000 1.421 207 T CA -0.458 61.467 62.100 -0.291 0.000 1.090 207 T CB 1.447 70.118 68.868 -0.328 0.000 1.292 207 T HN 0.445 nan 8.240 nan 0.000 0.480 208 M N 1.967 121.481 119.600 -0.144 0.000 2.337 208 M HA 0.354 4.831 4.480 -0.004 0.000 0.256 208 M C 0.324 176.698 176.300 0.123 0.000 1.075 208 M CA -0.207 55.017 55.300 -0.127 0.000 1.024 208 M CB 0.376 32.589 32.600 -0.645 0.000 1.429 208 M HN 0.477 nan 8.290 nan 0.000 0.497 209 D N 1.488 121.952 120.400 0.108 0.000 2.348 209 D HA -0.036 4.602 4.640 -0.004 0.000 0.253 209 D C 0.585 176.969 176.300 0.140 0.000 1.161 209 D CA 0.259 54.361 54.000 0.170 0.000 0.876 209 D CB 0.858 41.742 40.800 0.140 0.000 1.160 209 D HN 0.332 nan 8.370 nan 0.000 0.459 210 D N 2.732 123.234 120.400 0.170 0.000 2.371 210 D HA -0.160 4.478 4.640 -0.004 0.000 0.221 210 D C 0.662 177.037 176.300 0.125 0.000 0.986 210 D CA 0.594 54.663 54.000 0.114 0.000 0.899 210 D CB 0.253 41.129 40.800 0.126 0.000 0.902 210 D HN 0.356 nan 8.370 nan 0.000 0.530 211 Q N 0.156 120.069 119.800 0.189 0.000 2.319 211 Q HA 0.192 4.530 4.340 -0.004 0.000 0.202 211 Q C 0.023 176.159 176.000 0.227 0.000 0.896 211 Q CA 0.213 56.173 55.803 0.262 0.000 0.942 211 Q CB 1.003 29.990 28.738 0.414 0.000 1.083 211 Q HN 0.544 nan 8.270 nan 0.000 0.510 212 E N 0.432 120.743 120.200 0.185 0.000 2.222 212 E HA 0.387 4.735 4.350 -0.004 0.000 0.267 212 E C -1.096 175.559 176.600 0.092 0.000 0.963 212 E CA -0.860 55.676 56.400 0.227 0.000 0.837 212 E CB 1.785 31.672 29.700 0.311 0.000 1.183 212 E HN -0.112 nan 8.360 nan 0.000 0.403 213 L N 1.573 122.888 121.223 0.154 0.000 2.265 213 L HA 0.452 4.790 4.340 -0.004 0.000 0.289 213 L C -0.183 176.757 176.870 0.116 0.000 1.033 213 L CA 0.018 54.908 54.840 0.083 0.000 0.814 213 L CB 1.006 43.105 42.059 0.068 0.000 1.203 213 L HN 0.554 nan 8.230 nan 0.000 0.423 214 G N 4.115 112.889 108.800 -0.043 0.000 2.400 214 G HA2 0.604 4.561 3.960 -0.004 0.000 0.301 214 G HA3 0.604 4.561 3.960 -0.004 0.000 0.301 214 G C -1.181 173.672 174.900 -0.078 0.000 1.154 214 G CA -0.318 44.657 45.100 -0.209 0.000 0.852 214 G HN 0.624 nan 8.290 nan 0.000 0.511 215 F N -1.291 118.694 119.950 0.059 0.000 2.779 215 F HA 0.763 5.288 4.527 -0.004 0.000 0.316 215 F C -0.776 175.062 175.800 0.063 0.000 1.164 215 F CA -1.865 56.151 58.000 0.027 0.000 0.924 215 F CB 1.228 40.217 39.000 -0.017 0.000 1.348 215 F HN 0.387 nan 8.300 nan 0.000 0.467 216 K N 0.926 121.545 120.400 0.365 0.000 2.156 216 K HA 0.793 5.110 4.320 -0.004 0.000 0.250 216 K C -0.527 176.231 176.600 0.264 0.000 0.955 216 K CA -0.881 55.558 56.287 0.253 0.000 0.855 216 K CB 1.874 34.445 32.500 0.118 0.000 1.101 216 K HN 0.926 nan 8.250 nan 0.000 0.434 217 A N 0.977 123.926 122.820 0.216 0.000 2.567 217 A HA 0.369 4.686 4.320 -0.004 0.000 0.240 217 A C 1.228 178.836 177.584 0.041 0.000 1.053 217 A CA 1.166 53.285 52.037 0.136 0.000 0.755 217 A CB -1.024 18.049 19.000 0.121 0.000 0.978 217 A HN 0.938 nan 8.150 nan 0.000 0.507 218 G N 2.069 110.855 108.800 -0.024 0.000 2.232 218 G HA2 -0.184 3.774 3.960 -0.004 0.000 0.226 218 G HA3 -0.184 3.774 3.960 -0.004 0.000 0.226 218 G C -0.031 174.819 174.900 -0.083 0.000 0.996 218 G CA 0.247 45.313 45.100 -0.056 0.000 0.626 218 G HN 0.825 nan 8.290 nan 0.000 0.509 219 D N 0.705 121.049 120.400 -0.093 0.000 2.399 219 D HA 0.445 5.082 4.640 -0.004 0.000 0.241 219 D C 0.755 176.929 176.300 -0.210 0.000 1.133 219 D CA 0.040 53.962 54.000 -0.129 0.000 0.890 219 D CB 1.650 42.388 40.800 -0.104 0.000 1.201 219 D HN 0.211 nan 8.370 nan 0.000 0.432 220 V N 3.227 123.041 119.914 -0.167 0.000 2.498 220 V HA 0.333 4.450 4.120 -0.004 0.000 0.279 220 V C 0.503 176.467 176.094 -0.218 0.000 1.048 220 V CA -0.403 61.794 62.300 -0.172 0.000 0.967 220 V CB 0.777 32.536 31.823 -0.107 0.000 0.988 220 V HN 0.319 nan 8.190 nan 0.000 0.473 221 I N 3.613 124.029 120.570 -0.257 0.000 2.466 221 I HA 0.397 4.565 4.170 -0.004 0.000 0.289 221 I C -0.047 175.972 176.117 -0.164 0.000 1.026 221 I CA -0.412 60.707 61.300 -0.301 0.000 1.078 221 I CB 2.050 39.700 38.000 -0.583 0.000 1.249 221 I HN 0.613 nan 8.210 nan 0.000 0.429 222 E N 5.683 125.821 120.200 -0.104 0.000 2.229 222 E HA 0.364 4.712 4.350 -0.004 0.000 0.283 222 E C -1.219 175.407 176.600 0.044 0.000 1.030 222 E CA -0.582 55.804 56.400 -0.023 0.000 0.836 222 E CB 1.266 30.963 29.700 -0.006 0.000 1.068 222 E HN 0.370 nan 8.360 nan 0.000 0.401 223 V N 6.806 126.780 119.914 0.100 0.000 2.406 223 V HA 0.061 4.179 4.120 -0.004 0.000 0.272 223 V C 1.006 177.169 176.094 0.115 0.000 1.043 223 V CA -0.304 62.117 62.300 0.202 0.000 0.915 223 V CB 1.169 33.104 31.823 0.186 0.000 0.988 223 V HN 0.856 nan 8.190 nan 0.000 0.466 224 M N 1.448 121.162 119.600 0.190 0.000 2.657 224 M HA 0.308 4.786 4.480 -0.004 0.000 0.262 224 M C 0.387 176.736 176.300 0.082 0.000 1.213 224 M CA 0.752 56.142 55.300 0.151 0.000 1.182 224 M CB 0.058 32.825 32.600 0.278 0.000 1.303 224 M HN 0.625 nan 8.290 nan 0.000 0.501 225 D N 0.456 120.929 120.400 0.120 0.000 2.736 225 D HA 0.518 5.156 4.640 -0.004 0.000 0.243 225 D C -1.104 175.141 176.300 -0.092 0.000 1.304 225 D CA 0.048 54.078 54.000 0.050 0.000 0.934 225 D CB 2.159 43.045 40.800 0.143 0.000 1.382 225 D HN 0.113 nan 8.370 nan 0.000 0.571 226 A N 2.987 125.602 122.820 -0.342 0.000 2.701 226 A HA 0.243 4.561 4.320 -0.004 0.000 0.297 226 A C 1.369 178.838 177.584 -0.192 0.000 1.197 226 A CA -0.205 51.357 52.037 -0.792 0.000 0.963 226 A CB 0.095 18.299 19.000 -1.328 0.000 1.175 226 A HN 0.513 nan 8.150 nan 0.000 0.531 227 T N 0.638 115.207 114.554 0.025 0.000 2.720 227 T HA -0.107 4.241 4.350 -0.004 0.000 0.268 227 T C 0.940 175.740 174.700 0.166 0.000 1.037 227 T CA 1.301 63.457 62.100 0.093 0.000 1.144 227 T CB -0.345 68.594 68.868 0.118 0.000 0.864 227 T HN 0.697 nan 8.240 nan 0.000 0.444 228 N N 0.697 119.565 118.700 0.280 0.000 2.513 228 N HA 0.208 4.946 4.740 -0.004 0.000 0.274 228 N C 1.312 177.045 175.510 0.372 0.000 1.189 228 N CA -0.518 52.703 53.050 0.286 0.000 0.975 228 N CB 1.016 39.676 38.487 0.288 0.000 1.157 228 N HN 0.119 nan 8.380 nan 0.000 0.465 229 R N 1.350 121.977 120.500 0.213 0.000 2.083 229 R HA -0.220 4.117 4.340 -0.004 0.000 0.237 229 R C 1.244 177.546 176.300 0.004 0.000 1.137 229 R CA 1.921 58.111 56.100 0.150 0.000 0.951 229 R CB 0.114 30.456 30.300 0.070 0.000 0.851 229 R HN 0.685 nan 8.270 nan 0.000 0.434 230 E N -1.012 119.123 120.200 -0.108 0.000 2.357 230 E HA 0.036 4.383 4.350 -0.004 0.000 0.202 230 E C -0.679 175.478 176.600 -0.739 0.000 0.855 230 E CA 0.167 56.281 56.400 -0.476 0.000 1.048 230 E CB 0.043 29.532 29.700 -0.351 0.000 1.037 230 E HN 0.272 nan 8.360 nan 0.000 0.499 231 W N 1.593 122.764 121.300 -0.216 0.000 2.360 231 W HA 0.316 4.972 4.660 -0.005 0.000 0.344 231 W C -0.635 176.008 176.519 0.206 0.000 1.025 231 W CA -0.799 56.462 57.345 -0.141 0.000 1.480 231 W CB 0.228 29.579 29.460 -0.183 0.000 1.350 231 W HN 0.037 nan 8.180 nan 0.000 0.382 232 W N 3.333 124.566 121.300 -0.111 0.000 2.415 232 W HA 0.319 4.978 4.660 -0.002 0.000 0.355 232 W C -0.120 176.530 176.519 0.219 0.000 1.161 232 W CA -2.144 55.172 57.345 -0.048 0.000 1.315 232 W CB 0.515 29.675 29.460 -0.500 0.000 1.261 232 W HN 0.199 nan 8.180 nan 0.000 0.636 233 W N 2.152 123.665 121.300 0.355 0.000 2.391 233 W HA 0.545 5.204 4.660 -0.003 0.000 0.311 233 W C -0.516 176.230 176.519 0.379 0.000 1.087 233 W CA -0.366 57.046 57.345 0.113 0.000 1.209 233 W CB 1.467 30.725 29.460 -0.338 0.000 1.273 233 W HN 0.422 nan 8.180 nan 0.000 0.482 234 G N 4.501 113.384 108.800 0.139 0.000 2.730 234 G HA2 0.631 4.588 3.960 -0.004 0.000 0.289 234 G HA3 0.631 4.588 3.960 -0.004 0.000 0.289 234 G C -1.900 172.899 174.900 -0.168 0.000 1.341 234 G CA -1.065 44.144 45.100 0.182 0.000 0.932 234 G HN 0.497 nan 8.290 nan 0.000 0.481 235 R N 0.054 120.499 120.500 -0.093 0.000 2.628 235 R HA 0.683 5.021 4.340 -0.004 0.000 0.288 235 R C -1.620 174.619 176.300 -0.102 0.000 0.980 235 R CA -0.425 55.626 56.100 -0.081 0.000 0.891 235 R CB 2.285 32.591 30.300 0.011 0.000 1.188 235 R HN 0.377 nan 8.270 nan 0.000 0.450 236 V N 1.948 121.811 119.914 -0.086 0.000 3.103 236 V HA 0.583 4.701 4.120 -0.004 0.000 0.318 236 V C -0.206 175.865 176.094 -0.039 0.000 1.114 236 V CA -0.880 61.378 62.300 -0.070 0.000 1.020 236 V CB 1.893 33.680 31.823 -0.060 0.000 1.085 236 V HN 0.955 nan 8.190 nan 0.000 0.446 237 A N 1.371 124.171 122.820 -0.033 0.000 2.438 237 A HA 0.524 4.841 4.320 -0.004 0.000 0.280 237 A C 0.306 177.882 177.584 -0.015 0.000 1.160 237 A CA 0.649 52.674 52.037 -0.020 0.000 0.821 237 A CB -0.520 18.467 19.000 -0.022 0.000 1.101 237 A HN 1.007 nan 8.150 nan 0.000 0.515 238 D N 0.164 120.561 120.400 -0.004 0.000 1.562 238 D HA 0.016 4.653 4.640 -0.004 0.000 0.263 238 D C 0.490 176.795 176.300 0.009 0.000 0.468 238 D CA 1.973 55.976 54.000 0.005 0.000 1.106 238 D CB -1.269 39.532 40.800 0.001 0.000 1.454 238 D HN 1.643 nan 8.370 nan 0.000 0.812 239 G N -0.145 108.651 108.800 -0.007 0.000 2.356 239 G HA2 0.465 4.423 3.960 -0.004 0.000 0.266 239 G HA3 0.465 4.423 3.960 -0.004 0.000 0.266 239 G C -1.771 173.091 174.900 -0.064 0.000 1.312 239 G CA 0.220 45.313 45.100 -0.012 0.000 0.922 239 G HN 0.302 nan 8.290 nan 0.000 0.480 240 E N -1.298 118.818 120.200 -0.141 0.000 4.655 240 E HA 0.473 4.821 4.350 -0.004 0.000 0.379 240 E C -0.461 175.807 176.600 -0.553 0.000 1.086 240 E CA 0.408 56.650 56.400 -0.264 0.000 0.815 240 E CB 0.257 29.946 29.700 -0.018 0.000 1.151 240 E HN 2.252 nan 8.360 nan 0.000 0.598 241 G N 2.274 110.340 108.800 -1.224 0.000 2.320 241 G HA2 0.244 4.201 3.960 -0.004 0.000 0.297 241 G HA3 0.244 4.201 3.960 -0.004 0.000 0.297 241 G C -1.777 172.534 174.900 -0.982 0.000 1.344 241 G CA -0.829 43.393 45.100 -1.464 0.000 0.851 241 G HN 0.237 nan 8.290 nan 0.000 0.567 242 W N 0.272 121.451 121.300 -0.202 0.000 2.216 242 W HA 0.570 5.227 4.660 -0.005 0.000 0.326 242 W C 0.446 177.229 176.519 0.440 0.000 1.319 242 W CA -0.010 57.498 57.345 0.271 0.000 1.213 242 W CB 0.622 30.320 29.460 0.396 0.000 1.171 242 W HN 0.550 nan 8.180 nan 0.000 0.557 243 F N 1.264 121.490 119.950 0.460 0.000 2.645 243 F HA 0.714 5.238 4.527 -0.005 0.000 0.310 243 F C -2.992 172.461 175.800 -0.577 0.000 1.102 243 F CA -3.838 54.132 58.000 -0.051 0.000 0.952 243 F CB 0.945 39.993 39.000 0.079 0.000 1.326 243 F HN -0.054 nan 8.300 nan 0.000 0.456 244 P HA 0.284 nan 4.420 nan 0.000 0.287 244 P C 0.162 177.003 177.300 -0.765 0.000 1.281 244 P CA -0.159 62.108 63.100 -1.387 0.000 0.781 244 P CB 1.473 32.310 31.700 -1.440 0.000 0.903 245 A N 3.661 125.828 122.820 -1.088 0.000 1.978 245 A HA -0.196 4.122 4.320 -0.004 0.000 0.220 245 A C 2.010 179.285 177.584 -0.515 0.000 1.170 245 A CA 2.291 53.647 52.037 -1.136 0.000 0.636 245 A CB -1.571 16.105 19.000 -2.206 0.000 0.810 245 A HN 0.592 nan 8.150 nan 0.000 0.448 246 S N -1.739 113.749 115.700 -0.353 0.000 2.555 246 S HA 0.016 4.483 4.470 -0.004 0.000 0.230 246 S C 1.034 175.589 174.600 -0.074 0.000 0.978 246 S CA 0.616 58.718 58.200 -0.164 0.000 0.934 246 S CB -0.572 62.590 63.200 -0.062 0.000 0.766 246 S HN 0.321 nan 8.310 nan 0.000 0.533 247 F N 1.387 121.217 119.950 -0.200 0.000 2.732 247 F HA 0.513 5.038 4.527 -0.003 0.000 0.303 247 F C 0.517 176.224 175.800 -0.155 0.000 1.110 247 F CA -0.729 57.230 58.000 -0.069 0.000 1.355 247 F CB 0.273 39.437 39.000 0.274 0.000 1.081 247 F HN 0.064 nan 8.300 nan 0.000 0.565 248 V N -0.006 119.871 119.914 -0.062 0.000 2.971 248 V HA 0.440 4.558 4.120 -0.004 0.000 0.309 248 V C -0.752 175.271 176.094 -0.118 0.000 1.130 248 V CA -1.050 61.203 62.300 -0.079 0.000 0.964 248 V CB 3.131 34.996 31.823 0.070 0.000 1.029 248 V HN 0.023 nan 8.190 nan 0.000 0.427 249 R N 4.231 124.660 120.500 -0.118 0.000 2.494 249 R HA 0.637 4.975 4.340 -0.004 0.000 0.305 249 R C -1.398 174.888 176.300 -0.023 0.000 0.959 249 R CA -0.693 55.355 56.100 -0.086 0.000 0.864 249 R CB 1.392 31.613 30.300 -0.131 0.000 1.159 249 R HN 0.701 nan 8.270 nan 0.000 0.446 250 L N 4.718 125.958 121.223 0.029 0.000 2.410 250 L HA 0.275 4.612 4.340 -0.004 0.000 0.273 250 L C 0.853 177.731 176.870 0.013 0.000 1.152 250 L CA -0.112 54.756 54.840 0.047 0.000 0.855 250 L CB 0.535 42.641 42.059 0.078 0.000 1.129 250 L HN 0.547 nan 8.230 nan 0.000 0.463 251 R N 1.849 122.355 120.500 0.010 0.000 2.583 251 R HA -0.024 4.313 4.340 -0.004 0.000 0.274 251 R C 1.013 177.324 176.300 0.017 0.000 0.998 251 R CA -0.312 55.797 56.100 0.016 0.000 1.081 251 R CB 0.673 30.988 30.300 0.025 0.000 0.940 251 R HN 0.505 nan 8.270 nan 0.000 0.413 252 V N 2.289 122.213 119.914 0.016 0.000 2.307 252 V HA -0.182 3.935 4.120 -0.004 0.000 0.245 252 V C 0.719 176.799 176.094 -0.024 0.000 1.045 252 V CA 1.532 63.830 62.300 -0.004 0.000 1.024 252 V CB -0.269 31.547 31.823 -0.012 0.000 0.651 252 V HN 0.693 nan 8.190 nan 0.000 0.449 253 N N 1.454 120.136 118.700 -0.030 0.000 2.439 253 N HA 0.285 5.023 4.740 -0.004 0.000 0.249 253 N C -0.339 175.181 175.510 0.016 0.000 1.003 253 N CA -0.140 52.876 53.050 -0.056 0.000 0.942 253 N CB 1.436 39.803 38.487 -0.201 0.000 1.115 253 N HN 0.388 nan 8.380 nan 0.000 0.505 279 S N 1.545 117.225 115.700 -0.032 0.000 3.425 279 S HA -0.228 4.240 4.470 -0.004 0.000 0.377 279 S C 0.593 175.153 174.600 -0.067 0.000 0.989 279 S CA 1.528 59.696 58.200 -0.054 0.000 1.183 279 S CB -1.096 62.065 63.200 -0.066 0.000 0.908 279 S HN 0.774 nan 8.310 nan 0.000 0.472 280 S N -1.301 114.375 115.700 -0.041 0.000 2.666 280 S HA 0.285 4.752 4.470 -0.004 0.000 0.239 280 S C 1.080 175.663 174.600 -0.030 0.000 1.031 280 S CA -0.111 58.062 58.200 -0.045 0.000 1.015 280 S CB 0.182 63.364 63.200 -0.029 0.000 0.981 280 S HN 0.561 nan 8.310 nan 0.000 0.547 281 K N 1.470 121.874 120.400 0.008 0.000 2.360 281 K HA -0.017 4.300 4.320 -0.004 0.000 0.201 281 K C 0.952 177.581 176.600 0.048 0.000 1.046 281 K CA 1.334 57.665 56.287 0.074 0.000 0.945 281 K CB -0.111 32.465 32.500 0.127 0.000 0.750 281 K HN 0.331 nan 8.250 nan 0.000 0.464 282 D N 0.850 121.230 120.400 -0.033 0.000 2.097 282 D HA -0.167 4.471 4.640 -0.004 0.000 0.197 282 D C 1.966 178.232 176.300 -0.056 0.000 0.984 282 D CA 1.107 55.047 54.000 -0.100 0.000 0.826 282 D CB -0.158 40.387 40.800 -0.425 0.000 0.973 282 D HN 0.068 nan 8.370 nan 0.000 0.460 283 Q N 0.219 119.972 119.800 -0.079 0.000 2.096 283 Q HA -0.104 4.233 4.340 -0.004 0.000 0.204 283 Q C 2.058 178.017 176.000 -0.069 0.000 0.982 283 Q CA 1.412 57.188 55.803 -0.046 0.000 0.850 283 Q CB -0.244 28.464 28.738 -0.049 0.000 0.901 283 Q HN 0.281 nan 8.270 nan 0.000 0.422 284 M N -0.790 118.728 119.600 -0.138 0.000 2.159 284 M HA -0.140 4.338 4.480 -0.004 0.000 0.263 284 M C 2.327 178.454 176.300 -0.288 0.000 1.063 284 M CA 1.652 56.747 55.300 -0.341 0.000 1.110 284 M CB -0.255 31.963 32.600 -0.636 0.000 1.374 284 M HN 0.202 nan 8.290 nan 0.000 0.411 285 R N -0.122 120.341 120.500 -0.062 0.000 2.075 285 R HA -0.114 4.224 4.340 -0.004 0.000 0.232 285 R C 1.991 178.336 176.300 0.076 0.000 1.126 285 R CA 1.807 57.948 56.100 0.068 0.000 0.963 285 R CB -0.193 30.203 30.300 0.159 0.000 0.858 285 R HN 0.255 nan 8.270 nan 0.000 0.435 286 T N 1.267 115.877 114.554 0.094 0.000 2.746 286 T HA -0.096 4.252 4.350 -0.004 0.000 0.267 286 T C 1.401 176.154 174.700 0.089 0.000 1.039 286 T CA 1.514 63.691 62.100 0.128 0.000 1.142 286 T CB -0.305 68.650 68.868 0.146 0.000 0.866 286 T HN 0.349 nan 8.240 nan 0.000 0.444 287 N N 0.981 119.693 118.700 0.018 0.000 2.149 287 N HA -0.080 4.657 4.740 -0.004 0.000 0.188 287 N C 1.874 177.390 175.510 0.010 0.000 1.019 287 N CA 0.808 53.856 53.050 -0.004 0.000 0.857 287 N CB -0.746 37.702 38.487 -0.066 0.000 0.997 287 N HN 0.252 nan 8.380 nan 0.000 0.426 288 V N 1.085 121.003 119.914 0.008 0.000 2.453 288 V HA -0.071 4.047 4.120 -0.004 0.000 0.247 288 V C 2.229 178.369 176.094 0.076 0.000 1.048 288 V CA 0.854 63.178 62.300 0.039 0.000 1.049 288 V CB -0.351 31.508 31.823 0.061 0.000 0.672 288 V HN 0.177 nan 8.190 nan 0.000 0.457 289 I N 0.662 121.294 120.570 0.104 0.000 2.226 289 I HA -0.232 3.935 4.170 -0.004 0.000 0.245 289 I C 2.417 178.608 176.117 0.124 0.000 1.100 289 I CA 1.450 62.839 61.300 0.149 0.000 1.374 289 I CB -0.432 37.696 38.000 0.212 0.000 1.057 289 I HN 0.336 nan 8.210 nan 0.000 0.413 290 N N 0.362 119.125 118.700 0.106 0.000 2.120 290 N HA -0.221 4.517 4.740 -0.004 0.000 0.188 290 N C 1.805 177.322 175.510 0.012 0.000 1.024 290 N CA 1.106 54.178 53.050 0.037 0.000 0.852 290 N CB -0.332 38.185 38.487 0.050 0.000 1.003 290 N HN 0.408 nan 8.380 nan 0.000 0.424 291 E N 1.000 121.218 120.200 0.031 0.000 2.077 291 E HA -0.103 4.244 4.350 -0.004 0.000 0.193 291 E C 2.037 178.663 176.600 0.044 0.000 0.989 291 E CA 0.618 57.034 56.400 0.027 0.000 0.800 291 E CB -0.078 29.636 29.700 0.023 0.000 0.746 291 E HN 0.315 nan 8.360 nan 0.000 0.452 292 I N 0.855 121.471 120.570 0.076 0.000 2.226 292 I HA -0.306 3.861 4.170 -0.004 0.000 0.245 292 I C 2.549 178.725 176.117 0.099 0.000 1.100 292 I CA 0.857 62.234 61.300 0.130 0.000 1.374 292 I CB -0.158 37.961 38.000 0.198 0.000 1.057 292 I HN 0.131 nan 8.210 nan 0.000 0.413 293 L N -0.018 121.224 121.223 0.033 0.000 2.056 293 L HA -0.197 4.141 4.340 -0.004 0.000 0.207 293 L C 2.780 179.630 176.870 -0.033 0.000 1.078 293 L CA 1.741 56.557 54.840 -0.041 0.000 0.749 293 L CB -0.575 41.386 42.059 -0.164 0.000 0.901 293 L HN 0.367 nan 8.230 nan 0.000 0.433 294 S N -1.949 113.736 115.700 -0.025 0.000 2.395 294 S HA -0.165 4.303 4.470 -0.004 0.000 0.225 294 S C 1.998 176.614 174.600 0.026 0.000 1.027 294 S CA 1.396 59.587 58.200 -0.015 0.000 0.965 294 S CB -0.477 62.712 63.200 -0.019 0.000 0.812 294 S HN 0.281 nan 8.310 nan 0.000 0.482 295 T N 2.048 116.628 114.554 0.043 0.000 2.699 295 T HA -0.095 4.253 4.350 -0.004 0.000 0.268 295 T C 1.809 176.589 174.700 0.133 0.000 1.036 295 T CA 1.758 63.897 62.100 0.065 0.000 1.147 295 T CB -0.447 68.441 68.868 0.033 0.000 0.862 295 T HN 0.439 nan 8.240 nan 0.000 0.446 296 E N 0.822 121.113 120.200 0.152 0.000 2.072 296 E HA -0.026 4.321 4.350 -0.004 0.000 0.191 296 E C 2.492 179.195 176.600 0.173 0.000 0.985 296 E CA 0.876 57.413 56.400 0.229 0.000 0.801 296 E CB -0.218 29.579 29.700 0.162 0.000 0.750 296 E HN 0.482 nan 8.360 nan 0.000 0.452 297 R N 0.747 121.292 120.500 0.074 0.000 2.081 297 R HA -0.124 4.213 4.340 -0.004 0.000 0.235 297 R C 1.918 178.230 176.300 0.019 0.000 1.131 297 R CA 1.395 57.512 56.100 0.028 0.000 0.960 297 R CB -0.175 30.116 30.300 -0.014 0.000 0.856 297 R HN 0.139 nan 8.270 nan 0.000 0.436 298 D N 0.009 120.425 120.400 0.027 0.000 2.097 298 D HA -0.196 4.441 4.640 -0.004 0.000 0.195 298 D C 1.699 177.959 176.300 -0.068 0.000 0.989 298 D CA 1.145 55.116 54.000 -0.049 0.000 0.827 298 D CB -0.462 40.349 40.800 0.019 0.000 0.966 298 D HN 0.165 nan 8.370 nan 0.000 0.456 299 Y N 1.617 121.938 120.300 0.035 0.000 2.165 299 Y HA -0.181 4.365 4.550 -0.006 0.000 0.286 299 Y C 2.112 178.096 175.900 0.141 0.000 1.155 299 Y CA 0.904 59.108 58.100 0.174 0.000 1.164 299 Y CB -0.375 38.194 38.460 0.182 0.000 0.978 299 Y HN -0.098 nan 8.280 nan 0.000 0.513 300 I N 0.496 121.060 120.570 -0.009 0.000 2.208 300 I HA -0.321 3.846 4.170 -0.004 0.000 0.245 300 I C 2.190 178.271 176.117 -0.060 0.000 1.097 300 I CA 1.654 62.929 61.300 -0.043 0.000 1.363 300 I CB -0.955 37.080 38.000 0.058 0.000 1.051 300 I HN 0.303 nan 8.210 nan 0.000 0.413 301 K N -0.488 119.857 120.400 -0.092 0.000 2.097 301 K HA -0.173 4.145 4.320 -0.004 0.000 0.205 301 K C 2.101 178.644 176.600 -0.096 0.000 1.050 301 K CA 0.953 57.170 56.287 -0.117 0.000 0.938 301 K CB -0.194 32.218 32.500 -0.147 0.000 0.718 301 K HN 0.394 nan 8.250 nan 0.000 0.442 302 H N 1.088 120.199 119.070 0.070 0.000 2.293 302 H HA -0.097 4.457 4.556 -0.004 0.000 0.300 302 H C 2.246 177.531 175.328 -0.071 0.000 1.082 302 H CA 1.225 57.378 56.048 0.176 0.000 1.308 302 H CB -0.473 29.471 29.762 0.304 0.000 1.375 302 H HN 0.110 nan 8.280 nan 0.000 0.495 303 L N 0.274 121.411 121.223 -0.144 0.000 2.079 303 L HA -0.174 4.164 4.340 -0.004 0.000 0.210 303 L C 2.839 179.246 176.870 -0.771 0.000 1.081 303 L CA 1.259 55.854 54.840 -0.409 0.000 0.752 303 L CB -0.352 41.448 42.059 -0.432 0.000 0.896 303 L HN 0.165 nan 8.230 nan 0.000 0.433 304 R N 0.314 120.395 120.500 -0.698 0.000 2.066 304 R HA -0.174 4.163 4.340 -0.004 0.000 0.232 304 R C 1.835 177.897 176.300 -0.396 0.000 1.131 304 R CA 1.901 57.610 56.100 -0.653 0.000 0.955 304 R CB -0.121 30.047 30.300 -0.220 0.000 0.851 304 R HN 0.263 nan 8.270 nan 0.000 0.432 305 D N 0.494 120.724 120.400 -0.284 0.000 2.117 305 D HA -0.138 4.500 4.640 -0.004 0.000 0.197 305 D C 1.916 178.005 176.300 -0.353 0.000 0.987 305 D CA 1.289 55.113 54.000 -0.292 0.000 0.829 305 D CB -0.120 40.526 40.800 -0.257 0.000 0.961 305 D HN 0.326 nan 8.370 nan 0.000 0.460 306 I N 0.254 120.613 120.570 -0.351 0.000 2.142 306 I HA -0.302 3.866 4.170 -0.004 0.000 0.240 306 I C 2.371 178.366 176.117 -0.202 0.000 1.078 306 I CA 0.872 62.065 61.300 -0.179 0.000 1.343 306 I CB -0.175 37.753 38.000 -0.120 0.000 1.046 306 I HN 0.086 nan 8.210 nan 0.000 0.405 307 C N 0.270 119.382 119.300 -0.314 0.000 2.466 307 C HA -0.085 4.373 4.460 -0.004 0.000 0.278 307 C C 2.677 177.538 174.990 -0.214 0.000 1.288 307 C CA 0.645 59.494 59.018 -0.282 0.000 1.722 307 C CB -0.961 26.603 27.740 -0.294 0.000 2.017 307 C HN 0.482 nan 8.230 nan 0.000 0.488 308 E N 0.233 120.306 120.200 -0.212 0.000 2.086 308 E HA -0.015 4.333 4.350 -0.004 0.000 0.190 308 E C 2.389 178.883 176.600 -0.176 0.000 0.975 308 E CA 1.138 57.447 56.400 -0.151 0.000 0.813 308 E CB -0.304 29.321 29.700 -0.125 0.000 0.768 308 E HN 0.680 nan 8.360 nan 0.000 0.457 309 G N -0.638 108.019 108.800 -0.238 0.000 2.453 309 G HA2 -0.131 3.826 3.960 -0.004 0.000 0.215 309 G HA3 -0.131 3.826 3.960 -0.004 0.000 0.215 309 G C 0.924 175.581 174.900 -0.405 0.000 1.147 309 G CA 0.349 45.244 45.100 -0.341 0.000 0.802 309 G HN 0.170 nan 8.290 nan 0.000 0.535 310 Y N -0.762 119.440 120.300 -0.163 0.000 2.569 310 Y HA 0.166 4.715 4.550 -0.002 0.000 0.278 310 Y C 2.802 178.561 175.900 -0.235 0.000 1.130 310 Y CA 0.059 58.116 58.100 -0.073 0.000 1.280 310 Y CB 0.024 38.510 38.460 0.044 0.000 1.379 310 Y HN -0.045 nan 8.280 nan 0.000 0.508 311 V N 1.038 120.707 119.914 -0.409 0.000 2.287 311 V HA -0.343 3.775 4.120 -0.004 0.000 0.248 311 V C 2.307 178.249 176.094 -0.254 0.000 1.053 311 V CA 2.412 64.331 62.300 -0.635 0.000 1.027 311 V CB -0.675 30.747 31.823 -0.669 0.000 0.646 311 V HN 0.315 nan 8.190 nan 0.000 0.447 312 R N -0.185 120.216 120.500 -0.164 0.000 2.103 312 R HA -0.215 4.123 4.340 -0.004 0.000 0.242 312 R C 2.380 178.670 176.300 -0.018 0.000 1.142 312 R CA 1.869 57.921 56.100 -0.080 0.000 0.960 312 R CB -0.212 30.043 30.300 -0.074 0.000 0.858 312 R HN 0.539 nan 8.270 nan 0.000 0.439 313 Q N -0.260 119.546 119.800 0.011 0.000 2.123 313 Q HA -0.112 4.225 4.340 -0.004 0.000 0.199 313 Q C 2.432 178.612 176.000 0.299 0.000 0.966 313 Q CA 1.372 57.248 55.803 0.122 0.000 0.845 313 Q CB -0.358 28.406 28.738 0.043 0.000 0.907 313 Q HN 0.456 nan 8.270 nan 0.000 0.439 314 C N 0.729 120.157 119.300 0.213 0.000 2.413 314 C HA -0.115 4.342 4.460 -0.004 0.000 0.276 314 C C 2.764 177.781 174.990 0.045 0.000 1.248 314 C CA 0.752 59.746 59.018 -0.039 0.000 1.742 314 C CB -0.879 26.594 27.740 -0.444 0.000 2.017 314 C HN 0.475 nan 8.230 nan 0.000 0.481 315 R N 0.641 121.159 120.500 0.029 0.000 2.189 315 R HA -0.060 4.278 4.340 -0.004 0.000 0.218 315 R C 1.745 178.092 176.300 0.078 0.000 1.074 315 R CA 1.006 57.137 56.100 0.052 0.000 0.991 315 R CB -0.029 30.276 30.300 0.009 0.000 0.883 315 R HN 0.330 nan 8.270 nan 0.000 0.457 316 K N -0.189 120.267 120.400 0.092 0.000 2.366 316 K HA 0.042 4.359 4.320 -0.004 0.000 0.198 316 K C 0.276 176.943 176.600 0.113 0.000 1.044 316 K CA 0.647 56.989 56.287 0.091 0.000 0.973 316 K CB 0.421 32.973 32.500 0.086 0.000 0.767 316 K HN -0.090 nan 8.250 nan 0.000 0.475 317 R N 0.366 120.961 120.500 0.157 0.000 3.559 317 R HA 0.286 4.624 4.340 -0.004 0.000 0.273 317 R C 0.472 176.846 176.300 0.123 0.000 1.423 317 R CA -0.080 56.104 56.100 0.140 0.000 1.581 317 R CB 0.176 30.567 30.300 0.153 0.000 1.338 317 R HN 0.070 nan 8.270 nan 0.000 0.667 318 A N 1.462 124.335 122.820 0.088 0.000 2.024 318 A HA -0.210 4.107 4.320 -0.004 0.000 0.220 318 A C 1.647 179.249 177.584 0.029 0.000 1.164 318 A CA 1.782 53.863 52.037 0.073 0.000 0.643 318 A CB -0.121 18.910 19.000 0.052 0.000 0.806 318 A HN 0.532 nan 8.150 nan 0.000 0.451 319 D N -0.858 119.538 120.400 -0.007 0.000 2.219 319 D HA -0.136 4.502 4.640 -0.004 0.000 0.205 319 D C 1.716 177.937 176.300 -0.131 0.000 0.970 319 D CA 1.255 55.222 54.000 -0.056 0.000 0.851 319 D CB -0.314 40.451 40.800 -0.059 0.000 0.943 319 D HN 0.536 nan 8.370 nan 0.000 0.488 320 M N -1.311 118.170 119.600 -0.199 0.000 2.567 320 M HA 0.192 4.669 4.480 -0.004 0.000 0.261 320 M C -0.189 175.778 176.300 -0.555 0.000 1.180 320 M CA 0.257 55.271 55.300 -0.478 0.000 1.143 320 M CB 0.815 32.910 32.600 -0.843 0.000 1.319 320 M HN -0.206 nan 8.290 nan 0.000 0.490 321 F N 0.527 120.465 119.950 -0.020 0.000 2.499 321 F HA 0.305 4.828 4.527 -0.007 0.000 0.333 321 F C 0.608 176.431 175.800 0.038 0.000 1.138 321 F CA -1.219 56.806 58.000 0.041 0.000 0.945 321 F CB 1.215 40.255 39.000 0.066 0.000 1.181 321 F HN -0.089 nan 8.300 nan 0.000 0.435 322 S N 0.905 116.708 115.700 0.173 0.000 2.614 322 S HA 0.151 4.619 4.470 -0.004 0.000 0.265 322 S C 1.143 175.831 174.600 0.146 0.000 1.303 322 S CA -0.427 57.844 58.200 0.119 0.000 1.000 322 S CB 1.432 64.672 63.200 0.066 0.000 0.935 322 S HN 0.676 nan 8.310 nan 0.000 0.551 323 E N 0.721 120.982 120.200 0.103 0.000 2.077 323 E HA -0.188 4.160 4.350 -0.004 0.000 0.193 323 E C 1.949 178.605 176.600 0.093 0.000 0.989 323 E CA 1.910 58.368 56.400 0.096 0.000 0.800 323 E CB -0.431 29.310 29.700 0.067 0.000 0.746 323 E HN 0.868 nan 8.360 nan 0.000 0.452 324 E N 0.111 120.354 120.200 0.072 0.000 2.058 324 E HA -0.312 4.036 4.350 -0.004 0.000 0.194 324 E C 2.081 178.720 176.600 0.065 0.000 0.997 324 E CA 1.514 57.946 56.400 0.054 0.000 0.801 324 E CB -0.152 29.567 29.700 0.032 0.000 0.746 324 E HN 0.391 nan 8.360 nan 0.000 0.450 325 Q N 0.178 120.034 119.800 0.093 0.000 2.084 325 Q HA -0.156 4.182 4.340 -0.004 0.000 0.202 325 Q C 2.540 178.635 176.000 0.159 0.000 0.978 325 Q CA 1.601 57.477 55.803 0.121 0.000 0.844 325 Q CB -0.095 28.760 28.738 0.195 0.000 0.898 325 Q HN 0.395 nan 8.270 nan 0.000 0.426 326 L N 0.070 121.423 121.223 0.215 0.000 2.046 326 L HA -0.224 4.113 4.340 -0.004 0.000 0.208 326 L C 2.460 179.470 176.870 0.233 0.000 1.077 326 L CA 1.352 56.360 54.840 0.281 0.000 0.747 326 L CB -0.339 41.861 42.059 0.234 0.000 0.896 326 L HN 0.161 nan 8.230 nan 0.000 0.432 327 R N -0.815 119.769 120.500 0.140 0.000 2.081 327 R HA -0.113 4.224 4.340 -0.004 0.000 0.235 327 R C 2.283 178.613 176.300 0.049 0.000 1.131 327 R CA 1.819 57.979 56.100 0.100 0.000 0.960 327 R CB -0.785 29.555 30.300 0.066 0.000 0.856 327 R HN 0.305 nan 8.270 nan 0.000 0.436 328 T N 1.276 115.839 114.554 0.014 0.000 2.708 328 T HA -0.073 4.274 4.350 -0.004 0.000 0.266 328 T C 1.938 176.563 174.700 -0.124 0.000 1.037 328 T CA 1.258 63.327 62.100 -0.053 0.000 1.146 328 T CB -0.127 68.709 68.868 -0.054 0.000 0.865 328 T HN 0.124 nan 8.240 nan 0.000 0.435 329 I N -0.458 120.014 120.570 -0.162 0.000 2.193 329 I HA -0.031 4.136 4.170 -0.004 0.000 0.240 329 I C 1.701 177.550 176.117 -0.447 0.000 1.084 329 I CA 1.508 62.562 61.300 -0.409 0.000 1.365 329 I CB -0.196 37.407 38.000 -0.662 0.000 1.064 329 I HN 0.185 nan 8.210 nan 0.000 0.410 330 F N 0.194 120.154 119.950 0.016 0.000 2.731 330 F HA 0.340 4.864 4.527 -0.004 0.000 0.298 330 F C 1.752 177.640 175.800 0.147 0.000 1.106 330 F CA 0.354 58.401 58.000 0.079 0.000 1.329 330 F CB -0.213 38.820 39.000 0.056 0.000 1.100 330 F HN 0.153 nan 8.300 nan 0.000 0.592 331 G N 2.172 111.091 108.800 0.198 0.000 2.596 331 G HA2 -0.428 3.530 3.960 -0.004 0.000 0.295 331 G HA3 -0.428 3.530 3.960 -0.004 0.000 0.295 331 G C 0.558 175.592 174.900 0.223 0.000 1.240 331 G CA 0.474 45.665 45.100 0.151 0.000 0.985 331 G HN 0.442 nan 8.290 nan 0.000 0.555 332 N N 0.886 119.743 118.700 0.261 0.000 2.346 332 N HA 0.247 4.984 4.740 -0.004 0.000 0.225 332 N C 1.620 177.222 175.510 0.153 0.000 1.144 332 N CA 0.551 53.710 53.050 0.181 0.000 0.837 332 N CB 0.400 38.966 38.487 0.132 0.000 1.069 332 N HN 0.566 nan 8.380 nan 0.000 0.487 333 I N 1.208 121.908 120.570 0.216 0.000 2.335 333 I HA -0.222 3.946 4.170 -0.004 0.000 0.251 333 I C 1.782 177.925 176.117 0.043 0.000 1.129 333 I CA 1.446 62.791 61.300 0.075 0.000 1.402 333 I CB -0.096 38.010 38.000 0.177 0.000 1.069 333 I HN 0.216 nan 8.210 nan 0.000 0.424 334 E N -0.139 120.104 120.200 0.071 0.000 2.150 334 E HA -0.202 4.146 4.350 -0.004 0.000 0.193 334 E C 1.635 178.283 176.600 0.080 0.000 0.985 334 E CA 1.220 57.673 56.400 0.088 0.000 0.814 334 E CB -0.116 29.616 29.700 0.055 0.000 0.752 334 E HN 0.539 nan 8.360 nan 0.000 0.466 335 D N 0.646 121.074 120.400 0.046 0.000 2.123 335 D HA -0.086 4.551 4.640 -0.004 0.000 0.200 335 D C 1.974 178.276 176.300 0.004 0.000 0.976 335 D CA 0.712 54.724 54.000 0.020 0.000 0.831 335 D CB -0.082 40.731 40.800 0.022 0.000 0.974 335 D HN 0.181 nan 8.370 nan 0.000 0.469 336 I N 0.206 120.761 120.570 -0.025 0.000 2.226 336 I HA -0.287 3.881 4.170 -0.004 0.000 0.245 336 I C 2.372 178.515 176.117 0.042 0.000 1.100 336 I CA 0.947 62.205 61.300 -0.070 0.000 1.374 336 I CB -0.238 37.592 38.000 -0.283 0.000 1.057 336 I HN 0.046 nan 8.210 nan 0.000 0.413 337 Y N 1.702 121.944 120.300 -0.097 0.000 2.181 337 Y HA -0.314 4.233 4.550 -0.005 0.000 0.288 337 Y C 2.911 178.782 175.900 -0.048 0.000 1.146 337 Y CA 1.486 59.530 58.100 -0.092 0.000 1.164 337 Y CB -0.053 38.349 38.460 -0.097 0.000 0.982 337 Y HN 0.013 nan 8.280 nan 0.000 0.515 338 R N -0.155 120.269 120.500 -0.126 0.000 2.070 338 R HA -0.190 4.148 4.340 -0.004 0.000 0.233 338 R C 2.148 178.384 176.300 -0.107 0.000 1.137 338 R CA 2.057 58.042 56.100 -0.192 0.000 0.945 338 R CB -1.006 29.231 30.300 -0.105 0.000 0.845 338 R HN 0.466 nan 8.270 nan 0.000 0.430 339 C N 0.627 119.906 119.300 -0.035 0.000 2.425 339 C HA -0.033 4.425 4.460 -0.004 0.000 0.277 339 C C 2.653 177.662 174.990 0.030 0.000 1.280 339 C CA 0.616 59.632 59.018 -0.004 0.000 1.744 339 C CB -0.760 26.973 27.740 -0.011 0.000 1.989 339 C HN 0.582 nan 8.230 nan 0.000 0.491 340 Q N 1.135 120.981 119.800 0.076 0.000 2.119 340 Q HA -0.078 4.259 4.340 -0.004 0.000 0.201 340 Q C 2.190 178.253 176.000 0.105 0.000 0.972 340 Q CA 1.478 57.392 55.803 0.185 0.000 0.847 340 Q CB -0.196 28.691 28.738 0.248 0.000 0.903 340 Q HN 0.554 nan 8.270 nan 0.000 0.433 341 K N -0.635 119.743 120.400 -0.036 0.000 2.063 341 K HA -0.154 4.163 4.320 -0.004 0.000 0.208 341 K C 1.970 178.540 176.600 -0.049 0.000 1.048 341 K CA 1.225 57.457 56.287 -0.092 0.000 0.928 341 K CB -0.246 32.102 32.500 -0.253 0.000 0.713 341 K HN 0.264 nan 8.250 nan 0.000 0.442 342 A N 1.058 123.862 122.820 -0.027 0.000 1.877 342 A HA -0.184 4.134 4.320 -0.004 0.000 0.216 342 A C 1.989 179.574 177.584 0.001 0.000 1.186 342 A CA 1.227 53.270 52.037 0.010 0.000 0.620 342 A CB -0.742 18.293 19.000 0.058 0.000 0.822 342 A HN 0.354 nan 8.150 nan 0.000 0.443 343 F N 1.064 120.877 119.950 -0.229 0.000 2.095 343 F HA -0.186 4.340 4.527 -0.001 0.000 0.298 343 F C 2.248 177.890 175.800 -0.263 0.000 1.104 343 F CA 1.971 59.686 58.000 -0.476 0.000 1.232 343 F CB -0.555 38.149 39.000 -0.494 0.000 0.987 343 F HN 0.027 nan 8.300 nan 0.000 0.475 344 V N 0.442 120.205 119.914 -0.252 0.000 2.343 344 V HA -0.292 3.825 4.120 -0.004 0.000 0.247 344 V C 2.430 178.382 176.094 -0.238 0.000 1.051 344 V CA 2.132 64.259 62.300 -0.289 0.000 1.036 344 V CB -0.836 30.938 31.823 -0.082 0.000 0.654 344 V HN 0.235 nan 8.190 nan 0.000 0.451 345 K N 1.485 121.796 120.400 -0.148 0.000 2.032 345 K HA -0.139 4.178 4.320 -0.004 0.000 0.209 345 K C 2.062 178.599 176.600 -0.106 0.000 1.048 345 K CA 2.013 58.240 56.287 -0.099 0.000 0.927 345 K CB -0.882 31.584 32.500 -0.056 0.000 0.712 345 K HN 0.379 nan 8.250 nan 0.000 0.441 346 A N 0.231 122.974 122.820 -0.128 0.000 1.933 346 A HA -0.091 4.227 4.320 -0.004 0.000 0.218 346 A C 2.090 179.584 177.584 -0.150 0.000 1.175 346 A CA 1.406 53.394 52.037 -0.083 0.000 0.628 346 A CB -0.592 18.420 19.000 0.019 0.000 0.814 346 A HN 0.317 nan 8.150 nan 0.000 0.444 347 L N 0.069 121.093 121.223 -0.332 0.000 2.027 347 L HA -0.110 4.227 4.340 -0.004 0.000 0.206 347 L C 2.256 179.052 176.870 -0.123 0.000 1.074 347 L CA 2.181 56.824 54.840 -0.329 0.000 0.745 347 L CB -0.813 40.894 42.059 -0.587 0.000 0.898 347 L HN 0.506 nan 8.230 nan 0.000 0.433 348 E N -1.334 118.798 120.200 -0.114 0.000 2.204 348 E HA -0.204 4.143 4.350 -0.004 0.000 0.194 348 E C 1.953 178.585 176.600 0.053 0.000 0.989 348 E CA 0.591 56.972 56.400 -0.032 0.000 0.824 348 E CB 0.008 29.667 29.700 -0.068 0.000 0.756 348 E HN 0.475 nan 8.360 nan 0.000 0.477 349 Q N 0.146 119.957 119.800 0.017 0.000 2.369 349 Q HA -0.029 4.309 4.340 -0.004 0.000 0.206 349 Q C 1.616 177.648 176.000 0.053 0.000 0.963 349 Q CA 0.794 56.618 55.803 0.036 0.000 0.894 349 Q CB 0.089 28.835 28.738 0.014 0.000 0.965 349 Q HN 0.258 nan 8.270 nan 0.000 0.475 350 R N -0.901 119.637 120.500 0.063 0.000 2.280 350 R HA 0.088 4.426 4.340 -0.004 0.000 0.195 350 R C 0.250 176.610 176.300 0.101 0.000 0.935 350 R CA -0.346 55.796 56.100 0.070 0.000 1.033 350 R CB 0.139 30.478 30.300 0.066 0.000 0.964 350 R HN 0.034 nan 8.270 nan 0.000 0.489 351 F N 2.678 122.620 119.950 -0.013 0.000 2.541 351 F HA 0.051 4.575 4.527 -0.004 0.000 0.378 351 F C 0.410 176.203 175.800 -0.012 0.000 1.068 351 F CA -0.593 57.402 58.000 -0.008 0.000 1.199 351 F CB 0.287 39.279 39.000 -0.013 0.000 1.091 351 F HN -0.176 nan 8.300 nan 0.000 0.555 352 N N 7.066 125.355 118.700 -0.685 0.000 2.602 352 N HA 0.105 4.843 4.740 -0.004 0.000 0.238 352 N C 1.071 176.088 175.510 -0.821 0.000 1.084 352 N CA -0.016 52.696 53.050 -0.563 0.000 0.952 352 N CB 0.319 38.580 38.487 -0.376 0.000 1.244 352 N HN 0.785 nan 8.380 nan 0.000 0.512 353 R N 2.264 122.436 120.500 -0.547 0.000 2.113 353 R HA -0.226 4.112 4.340 -0.004 0.000 0.244 353 R C 1.066 177.248 176.300 -0.196 0.000 1.142 353 R CA 1.986 57.924 56.100 -0.271 0.000 0.953 353 R CB -0.004 30.304 30.300 0.012 0.000 0.860 353 R HN 0.574 nan 8.270 nan 0.000 0.438 354 E N 0.269 120.371 120.200 -0.164 0.000 2.058 354 E HA -0.108 4.240 4.350 -0.004 0.000 0.194 354 E C 0.394 176.926 176.600 -0.113 0.000 0.997 354 E CA 1.099 57.438 56.400 -0.101 0.000 0.801 354 E CB 0.082 29.732 29.700 -0.083 0.000 0.746 354 E HN 0.109 nan 8.360 nan 0.000 0.450 355 R N 0.213 120.580 120.500 -0.223 0.000 2.607 355 R HA 0.187 4.525 4.340 -0.004 0.000 0.278 355 R C -2.411 173.580 176.300 -0.514 0.000 1.637 355 R CA -1.528 54.393 56.100 -0.299 0.000 1.325 355 R CB 1.116 31.203 30.300 -0.356 0.000 1.211 355 R HN 0.056 nan 8.270 nan 0.000 0.565 356 P HA -0.197 nan 4.420 nan 0.000 0.216 356 P C 0.949 178.161 177.300 -0.147 0.000 1.153 356 P CA 1.546 64.466 63.100 -0.301 0.000 0.858 356 P CB 0.015 31.715 31.700 0.001 0.000 0.789 357 H N -1.544 117.540 119.070 0.022 0.000 2.489 357 H HA -0.057 4.496 4.556 -0.004 0.000 0.295 357 H C 1.570 177.021 175.328 0.205 0.000 1.082 357 H CA 0.771 56.879 56.048 0.100 0.000 1.295 357 H CB -1.505 28.316 29.762 0.099 0.000 1.380 357 H HN 0.137 nan 8.280 nan 0.000 0.548 358 L N 0.357 121.416 121.223 -0.273 0.000 2.509 358 L HA 0.076 4.414 4.340 -0.004 0.000 0.222 358 L C 0.605 177.514 176.870 0.065 0.000 1.123 358 L CA -0.246 54.556 54.840 -0.063 0.000 0.856 358 L CB -0.066 41.834 42.059 -0.266 0.000 0.985 358 L HN 0.118 nan 8.230 nan 0.000 0.456 359 S N 1.063 116.756 115.700 -0.011 0.000 2.573 359 S HA -0.041 4.426 4.470 -0.004 0.000 0.297 359 S C 0.316 174.996 174.600 0.134 0.000 1.280 359 S CA 0.353 58.572 58.200 0.033 0.000 1.061 359 S CB 0.095 63.326 63.200 0.051 0.000 0.812 359 S HN 0.231 nan 8.310 nan 0.000 0.500 360 E N 2.376 122.650 120.200 0.125 0.000 2.070 360 E HA 0.194 4.542 4.350 -0.004 0.000 0.261 360 E C -0.280 176.407 176.600 0.145 0.000 0.926 360 E CA -0.397 56.092 56.400 0.148 0.000 0.760 360 E CB 0.762 30.544 29.700 0.137 0.000 1.133 360 E HN 0.312 nan 8.360 nan 0.000 0.420 361 L N 1.862 123.185 121.223 0.167 0.000 2.470 361 L HA 0.163 4.501 4.340 -0.004 0.000 0.219 361 L C 2.131 179.210 176.870 0.347 0.000 1.071 361 L CA 1.001 55.986 54.840 0.241 0.000 0.850 361 L CB -0.466 41.759 42.059 0.277 0.000 1.040 361 L HN 0.671 nan 8.230 nan 0.000 0.475 362 G N -0.227 108.711 108.800 0.231 0.000 2.491 362 G HA2 -0.312 3.646 3.960 -0.004 0.000 0.218 362 G HA3 -0.312 3.646 3.960 -0.004 0.000 0.218 362 G C 1.652 176.711 174.900 0.265 0.000 1.180 362 G CA 0.971 46.194 45.100 0.206 0.000 0.774 362 G HN 0.447 nan 8.290 nan 0.000 0.562 363 A N -0.567 122.373 122.820 0.200 0.000 2.019 363 A HA -0.070 4.248 4.320 -0.004 0.000 0.219 363 A C 2.520 180.239 177.584 0.225 0.000 1.164 363 A CA 1.756 53.899 52.037 0.177 0.000 0.644 363 A CB -1.030 18.046 19.000 0.126 0.000 0.805 363 A HN 0.500 nan 8.150 nan 0.000 0.449 364 C N -1.577 117.883 119.300 0.268 0.000 2.446 364 C HA -0.060 4.397 4.460 -0.004 0.000 0.277 364 C C 2.391 177.647 174.990 0.443 0.000 1.275 364 C CA 1.071 60.268 59.018 0.298 0.000 1.727 364 C CB -1.584 26.248 27.740 0.153 0.000 2.010 364 C HN 0.620 nan 8.230 nan 0.000 0.486 365 F N 1.034 121.208 119.950 0.373 0.000 2.102 365 F HA -0.057 4.467 4.527 -0.005 0.000 0.298 365 F C 2.246 178.202 175.800 0.260 0.000 1.105 365 F CA 1.648 59.856 58.000 0.347 0.000 1.239 365 F CB -0.680 38.411 39.000 0.152 0.000 0.991 365 F HN 0.144 nan 8.300 nan 0.000 0.474 366 L N -0.192 121.245 121.223 0.357 0.000 2.043 366 L HA -0.269 4.069 4.340 -0.004 0.000 0.212 366 L C 2.239 179.193 176.870 0.141 0.000 1.075 366 L CA 1.665 56.630 54.840 0.208 0.000 0.752 366 L CB -0.758 41.389 42.059 0.147 0.000 0.891 366 L HN 0.200 nan 8.230 nan 0.000 0.432 367 E N -1.130 119.147 120.200 0.128 0.000 2.265 367 E HA -0.172 4.176 4.350 -0.004 0.000 0.196 367 E C 1.285 177.743 176.600 -0.237 0.000 0.996 367 E CA 0.754 57.128 56.400 -0.044 0.000 0.832 367 E CB 0.046 29.708 29.700 -0.063 0.000 0.756 367 E HN 0.579 nan 8.360 nan 0.000 0.491 368 H N -0.495 118.548 119.070 -0.045 0.000 2.528 368 H HA 0.110 4.663 4.556 -0.005 0.000 0.282 368 H C 1.423 176.577 175.328 -0.290 0.000 1.097 368 H CA -0.110 55.772 56.048 -0.277 0.000 1.121 368 H CB 0.521 29.932 29.762 -0.585 0.000 1.590 368 H HN 0.225 nan 8.280 nan 0.000 0.553 369 Q N 1.478 121.317 119.800 0.065 0.000 2.029 369 Q HA -0.190 4.147 4.340 -0.004 0.000 0.209 369 Q C 2.227 178.285 176.000 0.097 0.000 0.999 369 Q CA 2.036 57.938 55.803 0.165 0.000 0.857 369 Q CB 0.084 28.896 28.738 0.123 0.000 0.926 369 Q HN 0.458 nan 8.270 nan 0.000 0.415 370 A N 0.965 123.797 122.820 0.020 0.000 1.972 370 A HA -0.204 4.114 4.320 -0.004 0.000 0.219 370 A C 1.604 179.192 177.584 0.007 0.000 1.169 370 A CA 1.786 53.835 52.037 0.021 0.000 0.635 370 A CB -0.472 18.527 19.000 -0.003 0.000 0.810 370 A HN 0.539 nan 8.150 nan 0.000 0.446 371 D N -0.851 119.496 120.400 -0.089 0.000 2.183 371 D HA -0.085 4.553 4.640 -0.004 0.000 0.203 371 D C 1.219 177.487 176.300 -0.053 0.000 0.969 371 D CA 0.914 54.839 54.000 -0.125 0.000 0.842 371 D CB -0.315 40.344 40.800 -0.233 0.000 0.957 371 D HN 0.486 nan 8.370 nan 0.000 0.484 372 F N 1.598 121.590 119.950 0.070 0.000 2.502 372 F HA -0.032 4.491 4.527 -0.007 0.000 0.298 372 F C 2.386 178.291 175.800 0.175 0.000 1.111 372 F CA 0.427 58.485 58.000 0.098 0.000 1.445 372 F CB -0.262 38.679 39.000 -0.098 0.000 1.081 372 F HN -0.156 nan 8.300 nan 0.000 0.558 373 Q N 0.501 120.462 119.800 0.268 0.000 2.224 373 Q HA -0.124 4.213 4.340 -0.004 0.000 0.203 373 Q C 2.448 178.576 176.000 0.213 0.000 0.970 373 Q CA 1.334 57.258 55.803 0.202 0.000 0.865 373 Q CB -0.875 27.939 28.738 0.126 0.000 0.922 373 Q HN 0.674 nan 8.270 nan 0.000 0.445 374 I N -3.189 117.508 120.570 0.212 0.000 2.756 374 I HA -0.193 3.975 4.170 -0.004 0.000 0.262 374 I C 1.470 177.709 176.117 0.203 0.000 1.225 374 I CA 0.952 62.352 61.300 0.166 0.000 1.472 374 I CB -0.390 37.668 38.000 0.097 0.000 1.094 374 I HN -0.110 nan 8.210 nan 0.000 0.454 375 Y N 1.421 121.830 120.300 0.182 0.000 2.333 375 Y HA -0.208 4.339 4.550 -0.005 0.000 0.290 375 Y C 3.127 179.150 175.900 0.205 0.000 1.144 375 Y CA 1.743 59.971 58.100 0.213 0.000 1.228 375 Y CB -0.549 38.039 38.460 0.213 0.000 0.985 375 Y HN 0.346 nan 8.280 nan 0.000 0.542 376 S N -0.047 115.830 115.700 0.296 0.000 2.359 376 S HA -0.291 4.176 4.470 -0.004 0.000 0.224 376 S C 2.141 176.835 174.600 0.157 0.000 1.035 376 S CA 1.808 60.125 58.200 0.194 0.000 1.018 376 S CB -0.351 62.935 63.200 0.143 0.000 0.876 376 S HN 0.664 nan 8.310 nan 0.000 0.448 377 E N -1.201 119.088 120.200 0.149 0.000 2.106 377 E HA -0.203 4.144 4.350 -0.004 0.000 0.192 377 E C 1.944 178.612 176.600 0.113 0.000 0.984 377 E CA 1.238 57.704 56.400 0.109 0.000 0.806 377 E CB -0.422 29.338 29.700 0.099 0.000 0.750 377 E HN 0.762 nan 8.360 nan 0.000 0.458 378 Y N 0.738 121.070 120.300 0.053 0.000 2.128 378 Y HA -0.274 4.278 4.550 0.003 0.000 0.284 378 Y C 2.329 178.278 175.900 0.081 0.000 1.154 378 Y CA 1.978 60.107 58.100 0.048 0.000 1.149 378 Y CB -0.458 37.997 38.460 -0.008 0.000 0.976 378 Y HN 0.195 nan 8.280 nan 0.000 0.505 379 C N 0.470 119.877 119.300 0.179 0.000 2.450 379 C HA -0.095 4.363 4.460 -0.004 0.000 0.279 379 C C 2.368 177.373 174.990 0.024 0.000 1.335 379 C CA 0.950 60.029 59.018 0.102 0.000 1.749 379 C CB -1.350 26.488 27.740 0.163 0.000 1.963 379 C HN 0.592 nan 8.230 nan 0.000 0.501 380 N N 1.446 120.161 118.700 0.025 0.000 2.166 380 N HA -0.120 4.618 4.740 -0.004 0.000 0.186 380 N C 1.599 177.084 175.510 -0.041 0.000 1.019 380 N CA 1.039 54.088 53.050 -0.001 0.000 0.856 380 N CB -0.690 37.806 38.487 0.015 0.000 0.993 380 N HN 0.627 nan 8.380 nan 0.000 0.426 381 N N 0.016 118.667 118.700 -0.081 0.000 2.416 381 N HA -0.149 4.588 4.740 -0.004 0.000 0.177 381 N C 1.581 176.984 175.510 -0.180 0.000 1.036 381 N CA 0.301 53.275 53.050 -0.127 0.000 0.901 381 N CB -0.070 38.334 38.487 -0.138 0.000 0.976 381 N HN 0.392 nan 8.380 nan 0.000 0.444 382 H N 1.481 120.364 119.070 -0.312 0.000 2.353 382 H HA -0.053 4.499 4.556 -0.007 0.000 0.298 382 H C -0.853 174.354 175.328 -0.203 0.000 1.103 382 H CA 1.626 57.484 56.048 -0.318 0.000 1.293 382 H CB -0.583 29.009 29.762 -0.284 0.000 1.372 382 H HN 0.305 nan 8.280 nan 0.000 0.501 383 P HA -0.117 nan 4.420 nan 0.000 0.216 383 P C 1.267 178.430 177.300 -0.228 0.000 1.150 383 P CA 1.439 64.412 63.100 -0.211 0.000 0.837 383 P CB -0.029 31.605 31.700 -0.110 0.000 0.786 384 N N -0.559 118.024 118.700 -0.196 0.000 2.270 384 N HA -0.066 4.672 4.740 -0.004 0.000 0.181 384 N C 1.705 177.088 175.510 -0.212 0.000 1.016 384 N CA 1.287 54.234 53.050 -0.171 0.000 0.870 384 N CB -0.695 37.716 38.487 -0.127 0.000 0.979 384 N HN 0.083 nan 8.380 nan 0.000 0.431 385 A N 1.122 123.772 122.820 -0.285 0.000 1.877 385 A HA -0.141 4.176 4.320 -0.004 0.000 0.216 385 A C 2.679 180.067 177.584 -0.326 0.000 1.186 385 A CA 1.204 53.052 52.037 -0.316 0.000 0.620 385 A CB -1.047 17.731 19.000 -0.370 0.000 0.822 385 A HN 0.400 nan 8.150 nan 0.000 0.443 386 C N -1.293 117.762 119.300 -0.408 0.000 2.413 386 C HA -0.086 4.372 4.460 -0.004 0.000 0.276 386 C C 2.752 177.615 174.990 -0.211 0.000 1.248 386 C CA 1.112 59.936 59.018 -0.324 0.000 1.742 386 C CB -1.328 26.201 27.740 -0.352 0.000 2.017 386 C HN 0.461 nan 8.230 nan 0.000 0.481 387 V N 0.776 120.576 119.914 -0.191 0.000 2.295 387 V HA -0.213 3.904 4.120 -0.004 0.000 0.246 387 V C 2.529 178.542 176.094 -0.135 0.000 1.049 387 V CA 2.464 64.679 62.300 -0.141 0.000 1.024 387 V CB -0.699 31.050 31.823 -0.124 0.000 0.648 387 V HN 0.546 nan 8.190 nan 0.000 0.447 388 E N -0.066 120.044 120.200 -0.149 0.000 2.110 388 E HA -0.185 4.163 4.350 -0.004 0.000 0.193 388 E C 2.019 178.535 176.600 -0.141 0.000 0.988 388 E CA 1.164 57.480 56.400 -0.141 0.000 0.804 388 E CB -0.279 29.340 29.700 -0.134 0.000 0.745 388 E HN 0.303 nan 8.360 nan 0.000 0.458 389 L N 0.494 121.622 121.223 -0.158 0.000 2.046 389 L HA -0.115 4.223 4.340 -0.004 0.000 0.208 389 L C 2.295 179.110 176.870 -0.092 0.000 1.077 389 L CA 1.846 56.602 54.840 -0.140 0.000 0.747 389 L CB -1.382 40.559 42.059 -0.198 0.000 0.896 389 L HN 0.184 nan 8.230 nan 0.000 0.432 390 S N -0.628 115.013 115.700 -0.097 0.000 2.359 390 S HA -0.236 4.232 4.470 -0.004 0.000 0.224 390 S C 2.030 176.592 174.600 -0.064 0.000 1.035 390 S CA 1.288 59.446 58.200 -0.069 0.000 1.018 390 S CB -0.303 62.853 63.200 -0.072 0.000 0.876 390 S HN 0.350 nan 8.310 nan 0.000 0.448 391 R N 1.019 121.466 120.500 -0.089 0.000 2.094 391 R HA -0.077 4.260 4.340 -0.004 0.000 0.239 391 R C 2.245 178.475 176.300 -0.118 0.000 1.137 391 R CA 1.468 57.507 56.100 -0.101 0.000 0.943 391 R CB -0.485 29.741 30.300 -0.123 0.000 0.850 391 R HN 0.371 nan 8.270 nan 0.000 0.433 392 L N -0.339 120.790 121.223 -0.156 0.000 2.083 392 L HA -0.146 4.192 4.340 -0.004 0.000 0.209 392 L C 2.421 179.296 176.870 0.007 0.000 1.083 392 L CA 1.433 56.148 54.840 -0.210 0.000 0.752 392 L CB -0.692 41.212 42.059 -0.260 0.000 0.899 392 L HN 0.294 nan 8.230 nan 0.000 0.433 393 T N -0.020 114.560 114.554 0.044 0.000 2.802 393 T HA -0.224 4.123 4.350 -0.004 0.000 0.269 393 T C 1.669 176.402 174.700 0.055 0.000 1.062 393 T CA 1.503 63.650 62.100 0.079 0.000 1.133 393 T CB -0.130 68.759 68.868 0.036 0.000 0.852 393 T HN 0.332 nan 8.240 nan 0.000 0.485 394 K N 0.128 120.535 120.400 0.013 0.000 2.404 394 K HA 0.249 4.566 4.320 -0.004 0.000 0.194 394 K C -0.050 176.551 176.600 0.001 0.000 1.023 394 K CA 0.160 56.449 56.287 0.003 0.000 1.094 394 K CB 0.358 32.847 32.500 -0.017 0.000 0.841 394 K HN 0.295 nan 8.250 nan 0.000 0.523 395 L N 1.325 122.558 121.223 0.017 0.000 2.298 395 L HA 0.161 4.499 4.340 -0.004 0.000 0.284 395 L C 1.431 178.285 176.870 -0.028 0.000 1.013 395 L CA -0.478 54.379 54.840 0.028 0.000 0.824 395 L CB 1.705 43.834 42.059 0.118 0.000 1.221 395 L HN 0.091 nan 8.230 nan 0.000 0.418 396 S N 3.026 118.629 115.700 -0.163 0.000 2.370 396 S HA -0.236 4.232 4.470 -0.004 0.000 0.226 396 S C 1.677 175.753 174.600 -0.874 0.000 1.033 396 S CA 1.448 59.347 58.200 -0.502 0.000 1.011 396 S CB -0.208 62.750 63.200 -0.402 0.000 0.852 396 S HN 0.787 nan 8.310 nan 0.000 0.457 397 K N 0.023 120.135 120.400 -0.480 0.000 2.209 397 K HA -0.133 4.184 4.320 -0.004 0.000 0.204 397 K C 1.725 178.099 176.600 -0.377 0.000 1.048 397 K CA 1.463 57.503 56.287 -0.412 0.000 0.940 397 K CB -0.624 31.678 32.500 -0.331 0.000 0.729 397 K HN 0.525 nan 8.250 nan 0.000 0.451 398 Y N 1.636 121.793 120.300 -0.239 0.000 2.286 398 Y HA -0.084 4.465 4.550 -0.001 0.000 0.293 398 Y C 2.527 178.415 175.900 -0.021 0.000 1.124 398 Y CA 0.539 58.519 58.100 -0.200 0.000 1.178 398 Y CB -0.046 38.319 38.460 -0.158 0.000 1.010 398 Y HN -0.203 nan 8.280 nan 0.000 0.536 399 V N -0.544 119.451 119.914 0.136 0.000 2.332 399 V HA -0.355 3.763 4.120 -0.004 0.000 0.248 399 V C 1.786 178.095 176.094 0.358 0.000 1.055 399 V CA 1.960 64.408 62.300 0.247 0.000 1.038 399 V CB -1.007 30.892 31.823 0.126 0.000 0.651 399 V HN 0.500 nan 8.190 nan 0.000 0.450 400 Y N -1.462 118.937 120.300 0.164 0.000 2.220 400 Y HA -0.203 4.345 4.550 -0.003 0.000 0.291 400 Y C 2.425 178.399 175.900 0.124 0.000 1.129 400 Y CA 1.265 59.438 58.100 0.121 0.000 1.161 400 Y CB -0.419 38.083 38.460 0.070 0.000 0.997 400 Y HN 0.259 nan 8.280 nan 0.000 0.522 401 F N 0.529 120.533 119.950 0.090 0.000 2.069 401 F HA -0.281 4.244 4.527 -0.003 0.000 0.298 401 F C 1.883 177.751 175.800 0.114 0.000 1.113 401 F CA 1.581 59.578 58.000 -0.005 0.000 1.214 401 F CB -0.798 38.074 39.000 -0.213 0.000 0.978 401 F HN -0.069 nan 8.300 nan 0.000 0.474 402 F N 0.142 120.383 119.950 0.485 0.000 2.269 402 F HA -0.165 4.359 4.527 -0.005 0.000 0.301 402 F C 2.383 178.337 175.800 0.258 0.000 1.082 402 F CA 0.851 59.114 58.000 0.439 0.000 1.360 402 F CB -0.375 38.928 39.000 0.504 0.000 1.041 402 F HN 0.070 nan 8.300 nan 0.000 0.512 403 E N 1.080 121.500 120.200 0.368 0.000 2.107 403 E HA -0.129 4.219 4.350 -0.004 0.000 0.191 403 E C 2.101 178.759 176.600 0.097 0.000 0.982 403 E CA 1.270 57.810 56.400 0.234 0.000 0.809 403 E CB -0.330 29.508 29.700 0.231 0.000 0.756 403 E HN 0.218 nan 8.360 nan 0.000 0.459 404 A N -0.018 122.813 122.820 0.020 0.000 1.898 404 A HA -0.178 4.140 4.320 -0.004 0.000 0.216 404 A C 2.612 180.100 177.584 -0.161 0.000 1.181 404 A CA 1.411 53.395 52.037 -0.088 0.000 0.620 404 A CB -1.095 17.817 19.000 -0.147 0.000 0.819 404 A HN 0.475 nan 8.150 nan 0.000 0.442 405 C N -1.280 117.879 119.300 -0.236 0.000 2.388 405 C HA -0.133 4.324 4.460 -0.004 0.000 0.277 405 C C 2.773 177.585 174.990 -0.298 0.000 1.210 405 C CA 1.306 60.128 59.018 -0.327 0.000 1.743 405 C CB -1.306 26.216 27.740 -0.363 0.000 2.047 405 C HN 0.672 nan 8.230 nan 0.000 0.458 406 R N 0.033 120.436 120.500 -0.161 0.000 2.115 406 R HA -0.219 4.118 4.340 -0.004 0.000 0.239 406 R C 2.163 178.436 176.300 -0.045 0.000 1.133 406 R CA 1.986 58.056 56.100 -0.050 0.000 0.935 406 R CB -0.701 29.675 30.300 0.126 0.000 0.853 406 R HN 0.553 nan 8.270 nan 0.000 0.433 407 L N 0.708 121.914 121.223 -0.028 0.000 2.141 407 L HA -0.130 4.208 4.340 -0.004 0.000 0.209 407 L C 2.006 178.847 176.870 -0.049 0.000 1.094 407 L CA 1.078 55.904 54.840 -0.022 0.000 0.763 407 L CB 0.027 42.079 42.059 -0.012 0.000 0.908 407 L HN 0.270 nan 8.230 nan 0.000 0.437 408 L N -1.116 120.054 121.223 -0.087 0.000 2.270 408 L HA -0.098 4.239 4.340 -0.004 0.000 0.210 408 L C 2.221 179.035 176.870 -0.093 0.000 1.104 408 L CA 0.578 55.364 54.840 -0.090 0.000 0.804 408 L CB -0.178 41.813 42.059 -0.113 0.000 0.937 408 L HN 0.327 nan 8.230 nan 0.000 0.450 409 Q N 1.016 120.743 119.800 -0.122 0.000 2.384 409 Q HA -0.027 4.311 4.340 -0.004 0.000 0.207 409 Q C 0.449 176.411 176.000 -0.065 0.000 0.904 409 Q CA 0.169 55.900 55.803 -0.119 0.000 0.933 409 Q CB 0.291 28.908 28.738 -0.202 0.000 1.077 409 Q HN 0.087 nan 8.270 nan 0.000 0.522 410 K N 0.748 121.126 120.400 -0.038 0.000 3.653 410 K HA -0.206 4.112 4.320 -0.004 0.000 0.275 410 K C -1.131 175.493 176.600 0.040 0.000 0.962 410 K CA 0.298 56.588 56.287 0.005 0.000 0.773 410 K CB -1.187 31.314 32.500 0.001 0.000 1.463 410 K HN 0.360 nan 8.250 nan 0.000 0.450 411 M N 2.655 122.304 119.600 0.082 0.000 2.371 411 M HA 0.360 4.838 4.480 -0.004 0.000 0.301 411 M C 0.968 177.416 176.300 0.247 0.000 1.173 411 M CA -1.009 54.404 55.300 0.188 0.000 1.020 411 M CB 0.632 33.386 32.600 0.257 0.000 1.490 411 M HN 0.085 nan 8.290 nan 0.000 0.485 412 I N 1.396 122.166 120.570 0.334 0.000 3.003 412 I HA -0.116 4.051 4.170 -0.004 0.000 0.294 412 I C 0.225 176.426 176.117 0.139 0.000 1.237 412 I CA 0.012 61.444 61.300 0.220 0.000 1.417 412 I CB -0.575 37.579 38.000 0.256 0.000 1.340 412 I HN 0.673 nan 8.210 nan 0.000 0.594 413 D N 5.734 126.176 120.400 0.070 0.000 2.541 413 D HA 0.303 4.941 4.640 -0.004 0.000 0.231 413 D C -0.291 175.984 176.300 -0.042 0.000 1.163 413 D CA 0.121 54.143 54.000 0.037 0.000 1.077 413 D CB -0.075 40.748 40.800 0.038 0.000 1.110 413 D HN 0.217 nan 8.370 nan 0.000 0.499 414 I N 0.885 121.390 120.570 -0.108 0.000 2.775 414 I HA 0.122 4.289 4.170 -0.004 0.000 0.295 414 I C 0.280 176.298 176.117 -0.165 0.000 1.287 414 I CA -0.769 60.367 61.300 -0.273 0.000 1.029 414 I CB 2.086 39.681 38.000 -0.675 0.000 1.282 414 I HN 0.318 nan 8.210 nan 0.000 0.426 415 S N 4.253 119.907 115.700 -0.076 0.000 2.608 415 S HA 0.211 4.679 4.470 -0.004 0.000 0.261 415 S C 0.965 175.635 174.600 0.115 0.000 1.314 415 S CA -0.466 57.766 58.200 0.054 0.000 0.992 415 S CB 1.238 64.454 63.200 0.028 0.000 0.935 415 S HN 0.587 nan 8.310 nan 0.000 0.564 416 L N 1.123 122.409 121.223 0.106 0.000 2.046 416 L HA -0.073 4.265 4.340 -0.004 0.000 0.208 416 L C 1.684 178.529 176.870 -0.042 0.000 1.077 416 L CA 2.390 57.198 54.840 -0.053 0.000 0.747 416 L CB -1.409 40.306 42.059 -0.573 0.000 0.896 416 L HN 0.878 nan 8.230 nan 0.000 0.432 417 D N -1.376 118.985 120.400 -0.065 0.000 2.264 417 D HA -0.063 4.574 4.640 -0.004 0.000 0.208 417 D C 2.133 178.463 176.300 0.049 0.000 0.966 417 D CA 0.985 54.973 54.000 -0.021 0.000 0.864 417 D CB -0.897 39.878 40.800 -0.042 0.000 0.933 417 D HN 0.394 nan 8.370 nan 0.000 0.499 418 G N -0.142 108.661 108.800 0.006 0.000 2.394 418 G HA2 -0.186 3.771 3.960 -0.004 0.000 0.215 418 G HA3 -0.186 3.771 3.960 -0.004 0.000 0.215 418 G C 1.378 176.245 174.900 -0.055 0.000 1.165 418 G CA 0.058 45.128 45.100 -0.051 0.000 0.784 418 G HN 0.246 nan 8.290 nan 0.000 0.535 419 F N 0.608 120.543 119.950 -0.023 0.000 2.120 419 F HA -0.041 4.483 4.527 -0.006 0.000 0.300 419 F C 2.553 178.384 175.800 0.051 0.000 1.095 419 F CA 0.822 58.815 58.000 -0.011 0.000 1.249 419 F CB -0.060 38.953 39.000 0.022 0.000 0.995 419 F HN 0.020 nan 8.300 nan 0.000 0.480 420 L N -0.848 120.537 121.223 0.269 0.000 2.395 420 L HA -0.144 4.194 4.340 -0.004 0.000 0.218 420 L C 1.990 179.059 176.870 0.332 0.000 1.130 420 L CA 0.074 55.101 54.840 0.311 0.000 0.826 420 L CB -0.311 41.881 42.059 0.222 0.000 0.941 420 L HN 0.181 nan 8.230 nan 0.000 0.451 421 L N -0.765 120.588 121.223 0.216 0.000 2.395 421 L HA -0.061 4.277 4.340 -0.004 0.000 0.218 421 L C 2.320 179.268 176.870 0.130 0.000 1.130 421 L CA 1.496 56.389 54.840 0.089 0.000 0.826 421 L CB -0.600 41.539 42.059 0.133 0.000 0.941 421 L HN 0.056 nan 8.230 nan 0.000 0.451 422 T N 0.655 115.297 114.554 0.147 0.000 2.720 422 T HA -0.090 4.258 4.350 -0.004 0.000 0.268 422 T C -0.596 174.207 174.700 0.173 0.000 1.037 422 T CA 1.909 64.093 62.100 0.140 0.000 1.144 422 T CB -0.557 68.422 68.868 0.185 0.000 0.864 422 T HN 0.264 nan 8.240 nan 0.000 0.444 423 P HA 0.013 nan 4.420 nan 0.000 0.220 423 P C 1.471 178.924 177.300 0.254 0.000 1.148 423 P CA 0.604 63.843 63.100 0.231 0.000 0.803 423 P CB -0.149 31.413 31.700 -0.230 0.000 0.782 424 V N -0.207 119.841 119.914 0.224 0.000 2.453 424 V HA -0.240 3.878 4.120 -0.004 0.000 0.247 424 V C 2.418 178.704 176.094 0.320 0.000 1.048 424 V CA 1.653 64.114 62.300 0.267 0.000 1.049 424 V CB -1.506 30.386 31.823 0.115 0.000 0.672 424 V HN 0.162 nan 8.190 nan 0.000 0.457 425 Q N 0.409 120.319 119.800 0.184 0.000 2.084 425 Q HA -0.255 4.082 4.340 -0.004 0.000 0.202 425 Q C 2.302 178.087 176.000 -0.359 0.000 0.978 425 Q CA 1.720 57.374 55.803 -0.249 0.000 0.844 425 Q CB -0.278 28.250 28.738 -0.350 0.000 0.898 425 Q HN 0.486 nan 8.270 nan 0.000 0.426 426 K N 1.160 121.339 120.400 -0.367 0.000 2.026 426 K HA -0.154 4.163 4.320 -0.004 0.000 0.208 426 K C 1.798 177.975 176.600 -0.705 0.000 1.048 426 K CA 0.940 56.834 56.287 -0.655 0.000 0.929 426 K CB -0.391 31.538 32.500 -0.952 0.000 0.713 426 K HN 0.112 nan 8.250 nan 0.000 0.439 427 I N 0.245 120.579 120.570 -0.393 0.000 2.286 427 I HA -0.275 3.892 4.170 -0.004 0.000 0.248 427 I C 1.482 177.482 176.117 -0.195 0.000 1.115 427 I CA 1.350 62.462 61.300 -0.313 0.000 1.392 427 I CB -0.211 37.643 38.000 -0.244 0.000 1.065 427 I HN 0.264 nan 8.210 nan 0.000 0.418 428 C N -0.014 119.191 119.300 -0.158 0.000 2.539 428 C HA 0.003 4.460 4.460 -0.004 0.000 0.268 428 C C 2.564 177.402 174.990 -0.253 0.000 1.395 428 C CA 0.393 59.333 59.018 -0.130 0.000 1.757 428 C CB -1.241 26.495 27.740 -0.007 0.000 1.851 428 C HN 0.478 nan 8.230 nan 0.000 0.545 429 K N -0.386 119.792 120.400 -0.370 0.000 2.211 429 K HA -0.005 4.313 4.320 -0.004 0.000 0.201 429 K C 1.594 178.027 176.600 -0.278 0.000 1.052 429 K CA 0.735 56.801 56.287 -0.370 0.000 0.973 429 K CB -0.226 32.004 32.500 -0.451 0.000 0.766 429 K HN 0.532 nan 8.250 nan 0.000 0.466 430 Y N 1.020 121.186 120.300 -0.224 0.000 2.102 430 Y HA -0.235 4.311 4.550 -0.006 0.000 0.280 430 Y C -0.775 174.979 175.900 -0.243 0.000 1.178 430 Y CA 1.389 59.356 58.100 -0.222 0.000 1.146 430 Y CB -1.110 37.180 38.460 -0.284 0.000 0.968 430 Y HN 0.260 nan 8.280 nan 0.000 0.504 431 P HA -0.186 nan 4.420 nan 0.000 0.218 431 P C 1.335 178.567 177.300 -0.112 0.000 1.148 431 P CA 1.514 64.544 63.100 -0.116 0.000 0.822 431 P CB -0.097 31.538 31.700 -0.109 0.000 0.784 432 L N -1.090 120.068 121.223 -0.109 0.000 2.056 432 L HA -0.175 4.163 4.340 -0.004 0.000 0.207 432 L C 2.593 179.417 176.870 -0.076 0.000 1.078 432 L CA 1.525 56.306 54.840 -0.099 0.000 0.749 432 L CB -0.928 41.059 42.059 -0.120 0.000 0.901 432 L HN 0.006 nan 8.230 nan 0.000 0.433 433 Q N -0.075 119.684 119.800 -0.067 0.000 2.079 433 Q HA -0.162 4.176 4.340 -0.004 0.000 0.200 433 Q C 2.326 178.292 176.000 -0.057 0.000 0.974 433 Q CA 1.266 57.051 55.803 -0.030 0.000 0.840 433 Q CB -0.057 28.696 28.738 0.026 0.000 0.898 433 Q HN 0.500 nan 8.270 nan 0.000 0.430 434 L N -0.258 120.886 121.223 -0.131 0.000 2.240 434 L HA -0.057 4.281 4.340 -0.004 0.000 0.211 434 L C 2.347 179.127 176.870 -0.148 0.000 1.106 434 L CA 0.552 55.268 54.840 -0.206 0.000 0.793 434 L CB -0.375 41.472 42.059 -0.355 0.000 0.927 434 L HN 0.199 nan 8.230 nan 0.000 0.446 435 A N -0.188 122.562 122.820 -0.116 0.000 1.897 435 A HA -0.216 4.102 4.320 -0.004 0.000 0.215 435 A C 2.248 179.793 177.584 -0.065 0.000 1.181 435 A CA 1.497 53.475 52.037 -0.098 0.000 0.620 435 A CB -0.342 18.604 19.000 -0.089 0.000 0.821 435 A HN 0.406 nan 8.150 nan 0.000 0.443 436 E N -0.670 119.518 120.200 -0.020 0.000 2.152 436 E HA -0.145 4.202 4.350 -0.004 0.000 0.192 436 E C 1.863 178.550 176.600 0.145 0.000 0.983 436 E CA 0.943 57.383 56.400 0.067 0.000 0.818 436 E CB -0.117 29.649 29.700 0.110 0.000 0.758 436 E HN 0.443 nan 8.360 nan 0.000 0.467 437 L N 0.835 122.099 121.223 0.068 0.000 2.017 437 L HA -0.143 4.194 4.340 -0.004 0.000 0.208 437 L C 2.233 179.124 176.870 0.035 0.000 1.073 437 L CA 1.434 56.316 54.840 0.071 0.000 0.745 437 L CB -0.710 41.351 42.059 0.004 0.000 0.894 437 L HN 0.246 nan 8.230 nan 0.000 0.432 438 L N 0.042 121.233 121.223 -0.052 0.000 2.079 438 L HA -0.240 4.098 4.340 -0.004 0.000 0.210 438 L C 2.594 179.445 176.870 -0.032 0.000 1.081 438 L CA 2.044 56.829 54.840 -0.091 0.000 0.752 438 L CB -0.796 41.148 42.059 -0.191 0.000 0.896 438 L HN 0.418 nan 8.230 nan 0.000 0.433 439 K N -1.351 118.989 120.400 -0.101 0.000 2.152 439 K HA -0.210 4.107 4.320 -0.004 0.000 0.206 439 K C 0.635 176.991 176.600 -0.407 0.000 1.048 439 K CA 1.663 57.782 56.287 -0.280 0.000 0.933 439 K CB -0.168 32.069 32.500 -0.437 0.000 0.721 439 K HN 0.470 nan 8.250 nan 0.000 0.447 440 Y N 0.304 120.630 120.300 0.044 0.000 2.720 440 Y HA 0.206 4.753 4.550 -0.004 0.000 0.277 440 Y C -0.473 175.471 175.900 0.074 0.000 1.144 440 Y CA -0.496 57.638 58.100 0.057 0.000 1.221 440 Y CB 1.094 39.578 38.460 0.041 0.000 1.163 440 Y HN -0.193 nan 8.280 nan 0.000 0.537 441 T N 0.128 114.786 114.554 0.173 0.000 2.809 441 T HA 0.136 4.484 4.350 -0.004 0.000 0.284 441 T C -0.820 174.052 174.700 0.288 0.000 0.992 441 T CA -0.595 61.615 62.100 0.184 0.000 0.957 441 T CB 0.854 69.785 68.868 0.104 0.000 0.942 441 T HN 0.269 nan 8.240 nan 0.000 0.439 442 H N 4.331 123.500 119.070 0.166 0.000 2.652 442 H HA 0.136 4.689 4.556 -0.004 0.000 0.349 442 H C -1.828 173.394 175.328 -0.177 0.000 1.099 442 H CA -1.881 54.177 56.048 0.017 0.000 1.417 442 H CB 1.602 31.383 29.762 0.032 0.000 1.457 442 H HN 0.266 nan 8.280 nan 0.000 0.568 443 P HA -0.190 nan 4.420 nan 0.000 0.219 443 P C 0.706 177.684 177.300 -0.537 0.000 1.145 443 P CA 1.333 63.578 63.100 -1.425 0.000 0.813 443 P CB 0.293 31.319 31.700 -1.123 0.000 0.771 444 Q N -2.728 116.995 119.800 -0.128 0.000 2.282 444 Q HA 0.032 4.370 4.340 -0.004 0.000 0.206 444 Q C 0.379 176.463 176.000 0.140 0.000 0.878 444 Q CA -0.017 55.823 55.803 0.063 0.000 0.944 444 Q CB -0.562 28.262 28.738 0.144 0.000 1.100 444 Q HN 0.486 nan 8.270 nan 0.000 0.509 445 H N 1.463 120.603 119.070 0.117 0.000 2.815 445 H HA 0.076 4.629 4.556 -0.004 0.000 0.350 445 H C 1.332 176.747 175.328 0.145 0.000 1.080 445 H CA 0.035 56.171 56.048 0.147 0.000 1.433 445 H CB 0.857 30.738 29.762 0.199 0.000 1.432 445 H HN -0.199 nan 8.280 nan 0.000 0.592 446 R N 2.409 123.007 120.500 0.163 0.000 2.159 446 R HA -0.141 4.196 4.340 -0.004 0.000 0.237 446 R C 0.842 177.321 176.300 0.299 0.000 1.131 446 R CA 1.443 57.657 56.100 0.190 0.000 0.982 446 R CB -0.189 30.159 30.300 0.080 0.000 0.868 446 R HN 0.741 nan 8.270 nan 0.000 0.453 447 D N -0.870 119.837 120.400 0.512 0.000 2.350 447 D HA -0.052 4.586 4.640 -0.004 0.000 0.213 447 D C 1.437 177.838 176.300 0.169 0.000 1.031 447 D CA -0.057 54.103 54.000 0.267 0.000 0.861 447 D CB -0.024 40.872 40.800 0.161 0.000 0.926 447 D HN 0.049 nan 8.370 nan 0.000 0.520 448 F N 1.723 121.730 119.950 0.096 0.000 2.102 448 F HA -0.159 4.367 4.527 -0.003 0.000 0.298 448 F C 1.947 177.755 175.800 0.014 0.000 1.105 448 F CA 1.464 59.481 58.000 0.030 0.000 1.239 448 F CB 0.128 39.153 39.000 0.041 0.000 0.991 448 F HN -0.131 nan 8.300 nan 0.000 0.474 449 K N -0.277 120.206 120.400 0.140 0.000 2.155 449 K HA -0.120 4.198 4.320 -0.004 0.000 0.203 449 K C 1.575 178.143 176.600 -0.053 0.000 1.052 449 K CA 1.394 57.703 56.287 0.036 0.000 0.948 449 K CB -0.478 32.097 32.500 0.125 0.000 0.728 449 K HN 0.310 nan 8.250 nan 0.000 0.448 450 D N 0.908 121.304 120.400 -0.007 0.000 2.162 450 D HA -0.068 4.570 4.640 -0.004 0.000 0.203 450 D C 2.055 178.329 176.300 -0.044 0.000 0.967 450 D CA 0.579 54.584 54.000 0.009 0.000 0.840 450 D CB -0.074 40.767 40.800 0.068 0.000 0.972 450 D HN -0.125 nan 8.370 nan 0.000 0.482 451 V N 0.983 120.831 119.914 -0.110 0.000 2.427 451 V HA -0.189 3.928 4.120 -0.004 0.000 0.248 451 V C 2.393 178.341 176.094 -0.243 0.000 1.051 451 V CA 1.523 63.714 62.300 -0.181 0.000 1.048 451 V CB -0.301 31.398 31.823 -0.206 0.000 0.666 451 V HN 0.200 nan 8.190 nan 0.000 0.456 452 E N 0.138 120.144 120.200 -0.324 0.000 2.047 452 E HA -0.186 4.162 4.350 -0.004 0.000 0.191 452 E C 2.302 178.815 176.600 -0.145 0.000 0.987 452 E CA 1.235 57.453 56.400 -0.303 0.000 0.799 452 E CB -0.213 29.232 29.700 -0.424 0.000 0.752 452 E HN 0.549 nan 8.360 nan 0.000 0.449 453 A N 1.127 123.885 122.820 -0.104 0.000 1.933 453 A HA -0.128 4.190 4.320 -0.004 0.000 0.218 453 A C 2.334 179.923 177.584 0.008 0.000 1.175 453 A CA 1.840 53.857 52.037 -0.033 0.000 0.628 453 A CB -0.673 18.317 19.000 -0.017 0.000 0.814 453 A HN 0.396 nan 8.150 nan 0.000 0.444 454 A N -0.521 122.279 122.820 -0.032 0.000 1.898 454 A HA 0.028 4.346 4.320 -0.004 0.000 0.216 454 A C 2.104 179.608 177.584 -0.132 0.000 1.181 454 A CA 1.595 53.604 52.037 -0.047 0.000 0.620 454 A CB -0.622 18.338 19.000 -0.066 0.000 0.819 454 A HN 0.718 nan 8.150 nan 0.000 0.442 455 L N -0.406 120.718 121.223 -0.165 0.000 2.013 455 L HA -0.233 4.105 4.340 -0.004 0.000 0.212 455 L C 2.329 179.147 176.870 -0.087 0.000 1.073 455 L CA 3.007 57.749 54.840 -0.163 0.000 0.753 455 L CB -0.994 40.970 42.059 -0.159 0.000 0.890 455 L HN 0.648 nan 8.230 nan 0.000 0.432 456 H N -0.639 118.363 119.070 -0.113 0.000 2.321 456 H HA -0.087 4.467 4.556 -0.003 0.000 0.300 456 H C 2.074 177.366 175.328 -0.060 0.000 1.087 456 H CA 2.005 58.007 56.048 -0.076 0.000 1.319 456 H CB -0.171 29.555 29.762 -0.060 0.000 1.379 456 H HN 0.449 nan 8.280 nan 0.000 0.501 457 A N 0.784 123.628 122.820 0.040 0.000 1.908 457 A HA -0.181 4.137 4.320 -0.004 0.000 0.218 457 A C 2.272 179.804 177.584 -0.087 0.000 1.181 457 A CA 1.997 54.037 52.037 0.004 0.000 0.627 457 A CB -0.439 18.607 19.000 0.076 0.000 0.818 457 A HN 0.474 nan 8.150 nan 0.000 0.445 458 M N -0.506 119.017 119.600 -0.128 0.000 2.254 458 M HA -0.022 4.455 4.480 -0.004 0.000 0.265 458 M C 1.873 178.078 176.300 -0.157 0.000 1.066 458 M CA 1.179 56.369 55.300 -0.183 0.000 1.123 458 M CB -1.145 31.294 32.600 -0.268 0.000 1.388 458 M HN 0.390 nan 8.290 nan 0.000 0.425 459 K N 0.501 120.801 120.400 -0.167 0.000 2.009 459 K HA -0.164 4.153 4.320 -0.004 0.000 0.210 459 K C 1.836 178.343 176.600 -0.154 0.000 1.049 459 K CA 1.340 57.533 56.287 -0.157 0.000 0.929 459 K CB -0.212 32.180 32.500 -0.181 0.000 0.714 459 K HN 0.266 nan 8.250 nan 0.000 0.440 460 N N 0.703 119.274 118.700 -0.216 0.000 2.060 460 N HA -0.188 4.549 4.740 -0.004 0.000 0.195 460 N C 1.915 177.379 175.510 -0.078 0.000 1.028 460 N CA 1.857 54.807 53.050 -0.167 0.000 0.861 460 N CB -0.703 37.674 38.487 -0.183 0.000 1.029 460 N HN 0.219 nan 8.380 nan 0.000 0.428 461 V N -1.599 118.277 119.914 -0.062 0.000 2.379 461 V HA 0.067 4.185 4.120 -0.004 0.000 0.245 461 V C 2.170 178.259 176.094 -0.009 0.000 1.044 461 V CA 1.806 64.097 62.300 -0.015 0.000 1.036 461 V CB -1.183 30.640 31.823 0.000 0.000 0.664 461 V HN 0.223 nan 8.190 nan 0.000 0.453 462 A N -0.494 122.304 122.820 -0.037 0.000 2.015 462 A HA -0.133 4.185 4.320 -0.004 0.000 0.219 462 A C 2.215 179.804 177.584 0.008 0.000 1.163 462 A CA 1.637 53.666 52.037 -0.012 0.000 0.646 462 A CB -0.528 18.448 19.000 -0.040 0.000 0.806 462 A HN 0.691 nan 8.150 nan 0.000 0.448 463 Q N -0.971 118.820 119.800 -0.015 0.000 2.123 463 Q HA -0.086 4.251 4.340 -0.004 0.000 0.199 463 Q C 1.763 177.768 176.000 0.007 0.000 0.966 463 Q CA 1.010 56.809 55.803 -0.006 0.000 0.845 463 Q CB -0.212 28.508 28.738 -0.030 0.000 0.907 463 Q HN 0.520 nan 8.270 nan 0.000 0.439 464 L N 0.192 121.420 121.223 0.008 0.000 2.027 464 L HA -0.167 4.170 4.340 -0.004 0.000 0.206 464 L C 2.083 178.968 176.870 0.025 0.000 1.074 464 L CA 1.596 56.447 54.840 0.017 0.000 0.745 464 L CB -0.553 41.520 42.059 0.023 0.000 0.898 464 L HN 0.206 nan 8.230 nan 0.000 0.433 465 I N -0.567 120.027 120.570 0.039 0.000 2.179 465 I HA -0.308 3.860 4.170 -0.004 0.000 0.242 465 I C 2.444 178.572 176.117 0.017 0.000 1.088 465 I CA 1.417 62.744 61.300 0.045 0.000 1.357 465 I CB -0.449 37.603 38.000 0.086 0.000 1.051 465 I HN 0.439 nan 8.210 nan 0.000 0.409 466 N N 0.824 119.550 118.700 0.043 0.000 2.166 466 N HA -0.258 4.480 4.740 -0.004 0.000 0.186 466 N C 1.886 177.399 175.510 0.005 0.000 1.019 466 N CA 1.627 54.703 53.050 0.043 0.000 0.856 466 N CB 0.104 38.659 38.487 0.114 0.000 0.993 466 N HN 0.323 nan 8.380 nan 0.000 0.426 467 E N 1.402 121.608 120.200 0.011 0.000 2.047 467 E HA -0.143 4.204 4.350 -0.004 0.000 0.191 467 E C 2.209 178.804 176.600 -0.008 0.000 0.987 467 E CA 1.070 57.474 56.400 0.006 0.000 0.799 467 E CB -0.328 29.378 29.700 0.010 0.000 0.752 467 E HN 0.272 nan 8.360 nan 0.000 0.449 468 R N 0.474 120.967 120.500 -0.011 0.000 2.081 468 R HA -0.170 4.168 4.340 -0.004 0.000 0.235 468 R C 2.364 178.638 176.300 -0.043 0.000 1.131 468 R CA 1.857 57.946 56.100 -0.018 0.000 0.960 468 R CB -0.235 30.059 30.300 -0.011 0.000 0.856 468 R HN 0.108 nan 8.270 nan 0.000 0.436 469 K N 0.399 120.753 120.400 -0.077 0.000 2.057 469 K HA -0.199 4.119 4.320 -0.004 0.000 0.207 469 K C 2.310 178.850 176.600 -0.101 0.000 1.049 469 K CA 1.498 57.703 56.287 -0.138 0.000 0.931 469 K CB -0.139 32.190 32.500 -0.284 0.000 0.714 469 K HN 0.109 nan 8.250 nan 0.000 0.440 470 R N 0.507 120.970 120.500 -0.063 0.000 2.070 470 R HA -0.109 4.228 4.340 -0.004 0.000 0.233 470 R C 2.335 178.627 176.300 -0.014 0.000 1.137 470 R CA 1.511 57.598 56.100 -0.022 0.000 0.945 470 R CB -0.064 30.239 30.300 0.004 0.000 0.845 470 R HN 0.181 nan 8.270 nan 0.000 0.430 471 R N 0.373 120.867 120.500 -0.011 0.000 2.091 471 R HA -0.136 4.201 4.340 -0.004 0.000 0.238 471 R C 2.310 178.605 176.300 -0.008 0.000 1.136 471 R CA 0.964 57.063 56.100 -0.002 0.000 0.959 471 R CB -0.586 29.715 30.300 0.002 0.000 0.856 471 R HN 0.305 nan 8.270 nan 0.000 0.437 472 L N 1.548 122.757 121.223 -0.023 0.000 2.083 472 L HA -0.158 4.179 4.340 -0.004 0.000 0.209 472 L C 1.874 178.729 176.870 -0.025 0.000 1.083 472 L CA 1.854 56.676 54.840 -0.029 0.000 0.752 472 L CB -0.535 41.498 42.059 -0.043 0.000 0.899 472 L HN 0.264 nan 8.230 nan 0.000 0.433 473 E N -0.856 119.329 120.200 -0.026 0.000 2.112 473 E HA -0.154 4.194 4.350 -0.004 0.000 0.190 473 E C 1.862 178.462 176.600 0.000 0.000 0.979 473 E CA 0.454 56.847 56.400 -0.010 0.000 0.814 473 E CB 0.065 29.765 29.700 -0.001 0.000 0.762 473 E HN 0.516 nan 8.360 nan 0.000 0.460 474 N N 1.154 119.855 118.700 0.002 0.000 2.061 474 N HA -0.183 4.555 4.740 -0.004 0.000 0.193 474 N C 1.977 177.503 175.510 0.026 0.000 1.030 474 N CA 1.092 54.152 53.050 0.017 0.000 0.856 474 N CB -0.147 38.356 38.487 0.027 0.000 1.023 474 N HN 0.176 nan 8.380 nan 0.000 0.424 475 I N 1.330 121.908 120.570 0.013 0.000 2.208 475 I HA -0.263 3.905 4.170 -0.004 0.000 0.245 475 I C 1.585 177.698 176.117 -0.007 0.000 1.097 475 I CA 1.237 62.538 61.300 0.002 0.000 1.363 475 I CB -0.225 37.769 38.000 -0.009 0.000 1.051 475 I HN 0.073 nan 8.210 nan 0.000 0.413 476 D N 0.680 121.075 120.400 -0.007 0.000 2.103 476 D HA -0.116 4.522 4.640 -0.004 0.000 0.199 476 D C 2.189 178.492 176.300 0.006 0.000 0.978 476 D CA 0.897 54.891 54.000 -0.011 0.000 0.829 476 D CB -0.142 40.651 40.800 -0.013 0.000 0.981 476 D HN 0.187 nan 8.370 nan 0.000 0.464 477 K N 0.800 121.212 120.400 0.021 0.000 2.063 477 K HA -0.110 4.208 4.320 -0.004 0.000 0.208 477 K C 2.394 179.048 176.600 0.089 0.000 1.048 477 K CA 0.522 56.836 56.287 0.044 0.000 0.928 477 K CB -0.486 32.023 32.500 0.015 0.000 0.713 477 K HN 0.270 nan 8.250 nan 0.000 0.442 478 I N 1.105 121.721 120.570 0.077 0.000 2.127 478 I HA -0.297 3.870 4.170 -0.004 0.000 0.241 478 I C 2.570 178.706 176.117 0.031 0.000 1.075 478 I CA 1.378 62.736 61.300 0.097 0.000 1.334 478 I CB -0.456 37.569 38.000 0.042 0.000 1.040 478 I HN 0.098 nan 8.210 nan 0.000 0.405 479 A N 0.015 122.813 122.820 -0.037 0.000 1.902 479 A HA -0.270 4.047 4.320 -0.004 0.000 0.217 479 A C 2.242 179.759 177.584 -0.112 0.000 1.181 479 A CA 1.716 53.689 52.037 -0.107 0.000 0.623 479 A CB -0.648 18.295 19.000 -0.095 0.000 0.818 479 A HN 0.496 nan 8.150 nan 0.000 0.443 480 Q N -2.190 117.584 119.800 -0.043 0.000 2.046 480 Q HA -0.209 4.129 4.340 -0.004 0.000 0.200 480 Q C 1.939 177.924 176.000 -0.025 0.000 0.975 480 Q CA 1.615 57.395 55.803 -0.039 0.000 0.836 480 Q CB -0.282 28.456 28.738 0.000 0.000 0.896 480 Q HN 0.871 nan 8.270 nan 0.000 0.428 481 W N 1.865 123.080 121.300 -0.142 0.000 2.333 481 W HA -0.255 4.402 4.660 -0.006 0.000 0.316 481 W C 2.326 178.709 176.519 -0.227 0.000 1.215 481 W CA 2.029 59.285 57.345 -0.150 0.000 1.278 481 W CB -0.331 29.063 29.460 -0.109 0.000 1.154 481 W HN 0.154 nan 8.180 nan 0.000 0.486 482 Q N 0.145 119.777 119.800 -0.280 0.000 2.045 482 Q HA -0.282 4.056 4.340 -0.004 0.000 0.206 482 Q C 2.335 177.895 176.000 -0.732 0.000 0.991 482 Q CA 3.028 58.349 55.803 -0.802 0.000 0.851 482 Q CB -0.648 27.531 28.738 -0.932 0.000 0.911 482 Q HN 0.335 nan 8.270 nan 0.000 0.418 483 S N -1.034 114.377 115.700 -0.481 0.000 2.507 483 S HA -0.051 4.417 4.470 -0.004 0.000 0.235 483 S C 1.815 176.232 174.600 -0.304 0.000 0.988 483 S CA 1.145 59.128 58.200 -0.363 0.000 0.944 483 S CB 0.012 63.059 63.200 -0.255 0.000 0.762 483 S HN 0.287 nan 8.310 nan 0.000 0.526 484 S N 0.225 115.716 115.700 -0.348 0.000 2.503 484 S HA 0.337 4.805 4.470 -0.004 0.000 0.217 484 S C 0.546 174.933 174.600 -0.356 0.000 0.999 484 S CA -0.373 57.645 58.200 -0.304 0.000 0.914 484 S CB -0.298 62.743 63.200 -0.265 0.000 0.782 484 S HN 0.406 nan 8.310 nan 0.000 0.520 485 I N 2.932 123.231 120.570 -0.452 0.000 2.519 485 I HA 0.320 4.487 4.170 -0.004 0.000 0.287 485 I C 0.504 176.505 176.117 -0.194 0.000 1.047 485 I CA -0.505 60.575 61.300 -0.366 0.000 1.381 485 I CB 0.552 38.340 38.000 -0.354 0.000 1.417 485 I HN 0.141 nan 8.210 nan 0.000 0.540 486 E N 4.008 124.069 120.200 -0.231 0.000 2.343 486 E HA 0.093 4.441 4.350 -0.004 0.000 0.269 486 E C -0.363 176.268 176.600 0.053 0.000 1.047 486 E CA -0.208 56.086 56.400 -0.177 0.000 0.874 486 E CB 0.482 29.854 29.700 -0.546 0.000 1.033 486 E HN 0.394 nan 8.360 nan 0.000 0.409 487 D N 0.574 121.030 120.400 0.093 0.000 2.708 487 D HA -0.218 4.419 4.640 -0.004 0.000 0.236 487 D C -0.444 175.915 176.300 0.098 0.000 1.146 487 D CA 0.532 54.608 54.000 0.127 0.000 0.662 487 D CB -1.167 39.750 40.800 0.195 0.000 1.059 487 D HN 0.452 nan 8.370 nan 0.000 0.428 488 W N 1.017 122.221 121.300 -0.160 0.000 2.223 488 W HA 0.176 4.835 4.660 -0.002 0.000 0.334 488 W C 0.407 176.664 176.519 -0.437 0.000 1.334 488 W CA 0.668 57.768 57.345 -0.408 0.000 1.246 488 W CB 0.428 29.655 29.460 -0.390 0.000 1.184 488 W HN 0.059 nan 8.180 nan 0.000 0.563 489 E N 1.518 120.974 120.200 -1.239 0.000 2.367 489 E HA 0.462 4.809 4.350 -0.004 0.000 0.273 489 E C 0.176 176.266 176.600 -0.850 0.000 0.903 489 E CA -0.188 55.810 56.400 -0.670 0.000 0.764 489 E CB 1.874 31.405 29.700 -0.282 0.000 1.252 489 E HN 0.570 nan 8.360 nan 0.000 0.446 490 G N 1.417 110.036 108.800 -0.302 0.000 2.144 490 G HA2 -0.174 3.783 3.960 -0.004 0.000 0.218 490 G HA3 -0.174 3.783 3.960 -0.004 0.000 0.218 490 G C 0.171 175.052 174.900 -0.031 0.000 0.988 490 G CA 0.582 45.585 45.100 -0.162 0.000 0.659 490 G HN 0.650 nan 8.290 nan 0.000 0.522 491 E N -1.431 118.818 120.200 0.082 0.000 6.044 491 E HA 0.057 4.405 4.350 -0.004 0.000 0.553 491 E C -1.806 174.951 176.600 0.261 0.000 1.446 491 E CA 0.444 56.922 56.400 0.129 0.000 3.049 491 E CB -0.993 28.751 29.700 0.073 0.000 0.781 491 E HN 0.117 nan 8.360 nan 0.000 0.262 492 D N 1.186 121.645 120.400 0.099 0.000 2.192 492 D HA 0.356 4.994 4.640 -0.004 0.000 0.246 492 D C 1.189 177.499 176.300 0.017 0.000 1.042 492 D CA -0.339 53.660 54.000 -0.003 0.000 0.847 492 D CB 1.062 41.803 40.800 -0.098 0.000 1.186 492 D HN 0.454 nan 8.370 nan 0.000 0.461 493 L N 1.157 122.367 121.223 -0.022 0.000 2.051 493 L HA -0.206 4.131 4.340 -0.004 0.000 0.214 493 L C 2.158 178.976 176.870 -0.087 0.000 1.076 493 L CA 1.117 55.909 54.840 -0.080 0.000 0.758 493 L CB -0.258 41.637 42.059 -0.272 0.000 0.890 493 L HN 0.390 nan 8.230 nan 0.000 0.433 494 L N -1.065 120.105 121.223 -0.089 0.000 2.551 494 L HA -0.120 4.218 4.340 -0.004 0.000 0.228 494 L C 2.319 179.170 176.870 -0.032 0.000 1.153 494 L CA 0.049 54.855 54.840 -0.058 0.000 0.851 494 L CB -0.269 41.750 42.059 -0.067 0.000 0.959 494 L HN 0.094 nan 8.230 nan 0.000 0.451 495 V N -0.042 119.856 119.914 -0.027 0.000 2.343 495 V HA -0.252 3.866 4.120 -0.004 0.000 0.247 495 V C 2.319 178.401 176.094 -0.019 0.000 1.051 495 V CA 1.878 64.166 62.300 -0.019 0.000 1.036 495 V CB -0.425 31.392 31.823 -0.010 0.000 0.654 495 V HN 0.494 nan 8.190 nan 0.000 0.451 496 R N -1.528 118.968 120.500 -0.006 0.000 2.344 496 R HA 0.270 4.608 4.340 -0.004 0.000 0.209 496 R C 0.459 176.801 176.300 0.070 0.000 0.886 496 R CA 0.059 56.150 56.100 -0.015 0.000 1.040 496 R CB 0.693 30.990 30.300 -0.005 0.000 1.114 496 R HN 0.355 nan 8.270 nan 0.000 0.547 497 S N -0.454 115.292 115.700 0.077 0.000 2.607 497 S HA 0.264 4.732 4.470 -0.004 0.000 0.303 497 S C 0.380 175.039 174.600 0.098 0.000 1.086 497 S CA -0.697 57.587 58.200 0.140 0.000 0.995 497 S CB 2.015 65.266 63.200 0.086 0.000 1.084 497 S HN 0.224 nan 8.310 nan 0.000 0.507 498 S N -0.330 115.455 115.700 0.142 0.000 2.744 498 S HA 0.278 4.746 4.470 -0.004 0.000 0.265 498 S C -0.168 174.504 174.600 0.120 0.000 1.065 498 S CA -0.415 57.846 58.200 0.101 0.000 1.191 498 S CB -0.052 63.197 63.200 0.082 0.000 1.150 498 S HN 0.823 nan 8.310 nan 0.000 0.646 499 E N 0.463 120.773 120.200 0.184 0.000 2.390 499 E HA 0.584 4.931 4.350 -0.004 0.000 0.280 499 E C -1.607 175.126 176.600 0.222 0.000 0.992 499 E CA -1.150 55.350 56.400 0.167 0.000 0.790 499 E CB 0.856 30.602 29.700 0.077 0.000 1.248 499 E HN 0.103 nan 8.360 nan 0.000 0.447 500 L N 3.506 124.770 121.223 0.068 0.000 2.313 500 L HA 0.236 4.574 4.340 -0.004 0.000 0.282 500 L C 0.217 176.978 176.870 -0.183 0.000 1.092 500 L CA -0.218 54.480 54.840 -0.237 0.000 0.831 500 L CB 0.630 42.482 42.059 -0.346 0.000 1.159 500 L HN 0.762 nan 8.230 nan 0.000 0.442 501 I N 4.870 125.321 120.570 -0.199 0.000 2.494 501 I HA 0.055 4.223 4.170 -0.004 0.000 0.250 501 I C -0.038 176.012 176.117 -0.111 0.000 1.112 501 I CA 0.750 61.976 61.300 -0.122 0.000 1.438 501 I CB -0.676 37.268 38.000 -0.093 0.000 1.111 501 I HN 0.607 nan 8.210 nan 0.000 0.431 502 Y N 0.003 120.062 120.300 -0.402 0.000 2.662 502 Y HA 0.405 4.952 4.550 -0.005 0.000 0.334 502 Y C -0.716 174.877 175.900 -0.511 0.000 1.185 502 Y CA -1.413 56.377 58.100 -0.517 0.000 1.074 502 Y CB 1.281 39.291 38.460 -0.750 0.000 1.330 502 Y HN 0.058 nan 8.280 nan 0.000 0.458 503 S N 1.825 116.896 115.700 -1.048 0.000 2.638 503 S HA 1.020 5.488 4.470 -0.004 0.000 0.274 503 S C -0.603 173.532 174.600 -0.774 0.000 1.157 503 S CA -0.299 57.477 58.200 -0.708 0.000 0.826 503 S CB 1.907 64.805 63.200 -0.505 0.000 1.139 503 S HN 1.914 nan 8.310 nan 0.000 0.474 504 G N -0.042 108.583 108.800 -0.291 0.000 2.339 504 G HA2 0.340 4.298 3.960 -0.004 0.000 0.302 504 G HA3 0.340 4.298 3.960 -0.004 0.000 0.302 504 G C -1.796 173.228 174.900 0.208 0.000 1.425 504 G CA -0.837 44.242 45.100 -0.035 0.000 0.899 504 G HN 0.925 nan 8.290 nan 0.000 0.619 505 E N -0.561 119.751 120.200 0.187 0.000 2.338 505 E HA 0.592 4.940 4.350 -0.004 0.000 0.272 505 E C -0.633 176.070 176.600 0.173 0.000 1.029 505 E CA -0.305 56.206 56.400 0.185 0.000 0.872 505 E CB 0.765 30.547 29.700 0.137 0.000 1.015 505 E HN 0.413 nan 8.360 nan 0.000 0.417 506 L N 2.826 124.118 121.223 0.115 0.000 2.445 506 L HA 0.297 4.634 4.340 -0.004 0.000 0.262 506 L C -0.729 176.098 176.870 -0.071 0.000 0.974 506 L CA -0.770 53.975 54.840 -0.158 0.000 0.822 506 L CB 2.605 44.211 42.059 -0.756 0.000 1.339 506 L HN 0.551 nan 8.230 nan 0.000 0.409 507 T N 2.723 117.190 114.554 -0.145 0.000 2.749 507 T HA 0.343 4.691 4.350 -0.004 0.000 0.295 507 T C -0.163 174.419 174.700 -0.198 0.000 0.936 507 T CA -0.397 61.639 62.100 -0.106 0.000 1.060 507 T CB 0.318 69.128 68.868 -0.097 0.000 0.904 507 T HN 0.504 nan 8.240 nan 0.000 0.500 508 R N 1.234 121.672 120.500 -0.104 0.000 2.540 508 R HA 0.775 5.113 4.340 -0.004 0.000 0.287 508 R C -0.744 175.487 176.300 -0.116 0.000 0.980 508 R CA -0.993 55.018 56.100 -0.148 0.000 0.966 508 R CB 1.196 31.442 30.300 -0.090 0.000 1.106 508 R HN 0.412 nan 8.270 nan 0.000 0.480 509 V N 1.338 121.179 119.914 -0.122 0.000 2.513 509 V HA 0.365 4.482 4.120 -0.004 0.000 0.299 509 V C -0.275 175.777 176.094 -0.071 0.000 1.035 509 V CA -0.397 61.850 62.300 -0.088 0.000 0.889 509 V CB 1.924 33.694 31.823 -0.088 0.000 0.988 509 V HN 0.941 nan 8.190 nan 0.000 0.440 510 T N 5.402 119.924 114.554 -0.052 0.000 2.932 510 T HA 0.149 4.497 4.350 -0.004 0.000 0.312 510 T C 0.725 175.403 174.700 -0.036 0.000 1.071 510 T CA 0.072 62.150 62.100 -0.036 0.000 1.128 510 T CB 1.107 69.960 68.868 -0.025 0.000 0.984 510 T HN 0.868 nan 8.240 nan 0.000 0.549 511 Q N 1.849 121.631 119.800 -0.029 0.000 2.387 511 Q HA 0.076 4.413 4.340 -0.004 0.000 0.208 511 Q C -0.526 175.457 176.000 -0.028 0.000 0.935 511 Q CA 0.581 56.361 55.803 -0.039 0.000 0.891 511 Q CB -1.250 27.454 28.738 -0.056 0.000 1.007 511 Q HN 0.463 nan 8.270 nan 0.000 0.548 512 P HA -0.170 nan 4.420 nan 0.000 0.219 512 P C -0.387 176.904 177.300 -0.015 0.000 1.158 512 P CA 1.450 64.543 63.100 -0.012 0.000 0.895 512 P CB 0.163 31.860 31.700 -0.004 0.000 0.792 513 Q N -4.450 115.339 119.800 -0.017 0.000 3.598 513 Q HA 0.317 4.655 4.340 -0.004 0.000 0.120 513 Q C -1.902 174.087 176.000 -0.018 0.000 0.963 513 Q CA 0.248 56.038 55.803 -0.021 0.000 1.280 513 Q CB -0.786 27.940 28.738 -0.021 0.000 1.415 513 Q HN 0.193 nan 8.270 nan 0.000 0.592 514 A N 3.152 125.960 122.820 -0.021 0.000 2.881 514 A HA 0.504 4.822 4.320 -0.004 0.000 0.265 514 A C -1.417 176.149 177.584 -0.030 0.000 1.297 514 A CA -0.402 51.618 52.037 -0.028 0.000 0.989 514 A CB 0.746 19.727 19.000 -0.031 0.000 1.421 514 A HN 0.277 nan 8.150 nan 0.000 0.688 515 K N 0.049 120.432 120.400 -0.029 0.000 2.295 515 K HA 0.793 5.111 4.320 -0.004 0.000 0.239 515 K C -0.119 176.461 176.600 -0.034 0.000 0.991 515 K CA -0.412 55.858 56.287 -0.028 0.000 0.845 515 K CB 1.515 34.003 32.500 -0.020 0.000 1.197 515 K HN 0.281 nan 8.250 nan 0.000 0.441 516 S N 2.004 117.686 115.700 -0.031 0.000 2.499 516 S HA 0.239 4.706 4.470 -0.004 0.000 0.275 516 S C -0.892 173.696 174.600 -0.020 0.000 1.257 516 S CA -0.489 57.691 58.200 -0.034 0.000 1.050 516 S CB 0.392 63.573 63.200 -0.031 0.000 0.937 516 S HN 0.369 nan 8.310 nan 0.000 0.490 517 Q N 2.387 122.175 119.800 -0.020 0.000 2.325 517 Q HA 0.276 4.613 4.340 -0.004 0.000 0.270 517 Q C -0.900 175.116 176.000 0.027 0.000 1.020 517 Q CA -0.925 54.880 55.803 0.003 0.000 0.785 517 Q CB 1.371 30.108 28.738 -0.003 0.000 1.259 517 Q HN 0.481 nan 8.270 nan 0.000 0.452 518 Q N 3.102 122.927 119.800 0.043 0.000 2.296 518 Q HA 0.292 4.630 4.340 -0.004 0.000 0.263 518 Q C -0.335 175.733 176.000 0.113 0.000 1.026 518 Q CA 0.176 56.022 55.803 0.071 0.000 0.912 518 Q CB 0.698 29.474 28.738 0.063 0.000 1.198 518 Q HN 0.323 nan 8.270 nan 0.000 0.407 519 R N 2.091 122.698 120.500 0.179 0.000 2.807 519 R HA 0.509 4.847 4.340 -0.004 0.000 0.276 519 R C -0.134 176.321 176.300 0.258 0.000 0.979 519 R CA -1.074 55.142 56.100 0.194 0.000 0.928 519 R CB 1.398 31.772 30.300 0.123 0.000 1.191 519 R HN 0.495 nan 8.270 nan 0.000 0.471 520 M N 2.560 122.275 119.600 0.192 0.000 2.146 520 M HA 0.299 4.777 4.480 -0.004 0.000 0.352 520 M C -0.488 175.794 176.300 -0.031 0.000 1.343 520 M CA 0.028 55.397 55.300 0.115 0.000 1.115 520 M CB -0.408 32.333 32.600 0.235 0.000 1.657 520 M HN 0.334 nan 8.290 nan 0.000 0.471 521 F N 3.248 123.055 119.950 -0.238 0.000 2.480 521 F HA 0.563 5.088 4.527 -0.004 0.000 0.329 521 F C -0.636 174.932 175.800 -0.387 0.000 1.091 521 F CA -0.325 57.633 58.000 -0.071 0.000 0.972 521 F CB 1.359 40.368 39.000 0.014 0.000 1.150 521 F HN 0.341 nan 8.300 nan 0.000 0.467 522 F N 4.417 124.596 119.950 0.382 0.000 2.577 522 F HA 0.384 4.909 4.527 -0.004 0.000 0.344 522 F C -0.819 174.993 175.800 0.020 0.000 1.145 522 F CA -0.824 57.202 58.000 0.043 0.000 0.996 522 F CB 1.385 40.323 39.000 -0.103 0.000 1.248 522 F HN 0.110 nan 8.300 nan 0.000 0.447 523 L N 5.016 126.261 121.223 0.036 0.000 2.260 523 L HA 0.611 4.949 4.340 -0.004 0.000 0.289 523 L C -1.323 175.418 176.870 -0.215 0.000 1.057 523 L CA -0.071 54.824 54.840 0.091 0.000 0.811 523 L CB -0.238 41.902 42.059 0.134 0.000 1.184 523 L HN 0.350 nan 8.230 nan 0.000 0.429 524 F N 1.845 121.905 119.950 0.184 0.000 2.518 524 F HA 0.408 4.932 4.527 -0.005 0.000 0.338 524 F C 0.217 176.082 175.800 0.108 0.000 1.065 524 F CA -0.857 57.218 58.000 0.125 0.000 1.012 524 F CB 0.551 39.639 39.000 0.146 0.000 1.297 524 F HN 0.564 nan 8.300 nan 0.000 0.489 525 D N 0.483 121.040 120.400 0.261 0.000 2.487 525 D HA -0.023 4.615 4.640 -0.004 0.000 0.243 525 D C 0.322 176.731 176.300 0.183 0.000 1.154 525 D CA 0.498 54.544 54.000 0.077 0.000 0.876 525 D CB 0.211 41.020 40.800 0.015 0.000 1.161 525 D HN 0.722 nan 8.370 nan 0.000 0.478 526 H N -0.260 118.928 119.070 0.196 0.000 4.291 526 H HA -0.198 4.355 4.556 -0.005 0.000 0.127 526 H C -0.077 175.375 175.328 0.206 0.000 0.703 526 H CA 1.573 57.726 56.048 0.175 0.000 1.250 526 H CB -1.076 28.766 29.762 0.133 0.000 0.705 526 H HN 0.854 nan 8.280 nan 0.000 0.553 527 Q N -0.063 119.960 119.800 0.371 0.000 2.472 527 Q HA 0.605 4.943 4.340 -0.004 0.000 0.281 527 Q C -1.566 174.717 176.000 0.473 0.000 0.997 527 Q CA -1.104 54.919 55.803 0.366 0.000 0.828 527 Q CB 2.653 31.574 28.738 0.304 0.000 1.443 527 Q HN 0.074 nan 8.270 nan 0.000 0.390 528 L N 2.785 124.271 121.223 0.439 0.000 2.342 528 L HA 0.510 4.847 4.340 -0.004 0.000 0.276 528 L C -1.573 175.571 176.870 0.456 0.000 0.997 528 L CA -0.646 54.505 54.840 0.519 0.000 0.838 528 L CB 1.460 43.852 42.059 0.555 0.000 1.224 528 L HN 0.656 nan 8.230 nan 0.000 0.416 529 I N 5.142 126.020 120.570 0.512 0.000 2.428 529 I HA 0.345 4.513 4.170 -0.004 0.000 0.296 529 I C -0.363 175.849 176.117 0.157 0.000 0.985 529 I CA -0.484 60.998 61.300 0.304 0.000 1.260 529 I CB 0.972 39.318 38.000 0.576 0.000 1.389 529 I HN 0.621 nan 8.210 nan 0.000 0.484 530 Y N 2.414 122.553 120.300 -0.268 0.000 2.446 530 Y HA 0.792 5.340 4.550 -0.004 0.000 0.345 530 Y C -0.532 175.221 175.900 -0.245 0.000 0.984 530 Y CA -1.083 56.666 58.100 -0.587 0.000 1.058 530 Y CB 1.311 38.918 38.460 -1.422 0.000 1.220 530 Y HN 0.448 nan 8.280 nan 0.000 0.455 531 C N 2.412 121.785 119.300 0.122 0.000 2.994 531 C HA 0.635 5.092 4.460 -0.004 0.000 0.304 531 C C -0.736 174.379 174.990 0.208 0.000 1.273 531 C CA -1.166 57.959 59.018 0.178 0.000 1.537 531 C CB 2.197 30.149 27.740 0.353 0.000 2.001 531 C HN 0.953 nan 8.230 nan 0.000 0.471 532 K N 1.525 122.052 120.400 0.212 0.000 2.221 532 K HA 0.450 4.768 4.320 -0.004 0.000 0.258 532 K C -0.746 176.023 176.600 0.281 0.000 0.944 532 K CA -0.367 56.045 56.287 0.209 0.000 0.823 532 K CB 0.828 33.413 32.500 0.141 0.000 1.113 532 K HN 0.626 nan 8.250 nan 0.000 0.431 533 K N 2.435 122.974 120.400 0.231 0.000 2.249 533 K HA 0.026 4.343 4.320 -0.004 0.000 0.280 533 K C -0.534 176.212 176.600 0.244 0.000 1.033 533 K CA -0.334 56.093 56.287 0.234 0.000 0.946 533 K CB 0.829 33.441 32.500 0.186 0.000 1.005 533 K HN 0.594 nan 8.250 nan 0.000 0.469 534 D N 2.108 122.693 120.400 0.309 0.000 2.419 534 D HA -0.098 4.540 4.640 -0.004 0.000 0.236 534 D C 1.234 177.631 176.300 0.162 0.000 1.165 534 D CA 0.193 54.387 54.000 0.322 0.000 0.882 534 D CB 0.735 41.743 40.800 0.348 0.000 1.201 534 D HN 0.421 nan 8.370 nan 0.000 0.443 535 L N 2.100 123.390 121.223 0.111 0.000 1.987 535 L HA -0.222 4.115 4.340 -0.004 0.000 0.230 535 L C 1.195 178.109 176.870 0.073 0.000 1.089 535 L CA 1.824 56.705 54.840 0.069 0.000 0.802 535 L CB -0.246 41.841 42.059 0.046 0.000 0.905 535 L HN 0.674 nan 8.230 nan 0.000 0.441 536 L N -3.624 117.644 121.223 0.075 0.000 3.347 536 L HA 0.457 4.795 4.340 -0.004 0.000 0.306 536 L C -0.218 176.693 176.870 0.068 0.000 1.301 536 L CA -0.055 54.824 54.840 0.066 0.000 0.985 536 L CB 0.639 42.727 42.059 0.050 0.000 1.400 536 L HN -0.076 nan 8.230 nan 0.000 0.601 537 R N 1.208 121.759 120.500 0.084 0.000 2.494 537 R HA 0.346 4.684 4.340 -0.004 0.000 0.284 537 R C 0.672 177.026 176.300 0.089 0.000 1.525 537 R CA -0.112 56.033 56.100 0.075 0.000 1.460 537 R CB 0.937 31.277 30.300 0.066 0.000 1.134 537 R HN 0.345 nan 8.270 nan 0.000 0.592 538 R N 1.004 121.559 120.500 0.092 0.000 2.341 538 R HA -0.117 4.220 4.340 -0.004 0.000 0.213 538 R C 0.736 177.107 176.300 0.119 0.000 1.082 538 R CA 1.566 57.733 56.100 0.112 0.000 1.017 538 R CB 0.329 30.697 30.300 0.113 0.000 0.860 538 R HN 0.471 nan 8.270 nan 0.000 0.473 539 D N -0.613 119.842 120.400 0.091 0.000 2.369 539 D HA -0.057 4.580 4.640 -0.004 0.000 0.211 539 D C 0.391 176.719 176.300 0.046 0.000 1.077 539 D CA -0.038 54.012 54.000 0.083 0.000 0.842 539 D CB 0.175 41.010 40.800 0.058 0.000 0.947 539 D HN 0.021 nan 8.370 nan 0.000 0.509 540 V N 1.113 121.042 119.914 0.026 0.000 2.427 540 V HA 0.529 4.646 4.120 -0.004 0.000 0.286 540 V C -1.210 174.856 176.094 -0.046 0.000 1.034 540 V CA -0.574 61.688 62.300 -0.064 0.000 0.893 540 V CB 1.048 32.795 31.823 -0.126 0.000 0.982 540 V HN -0.038 nan 8.190 nan 0.000 0.452 541 L N 7.029 128.176 121.223 -0.127 0.000 2.341 541 L HA 0.648 4.986 4.340 -0.004 0.000 0.267 541 L C -1.090 175.658 176.870 -0.205 0.000 1.009 541 L CA -0.445 54.390 54.840 -0.008 0.000 0.819 541 L CB 1.932 44.061 42.059 0.117 0.000 1.323 541 L HN 0.631 nan 8.230 nan 0.000 0.425 542 Y N 0.143 120.476 120.300 0.055 0.000 2.341 542 Y HA 0.373 4.921 4.550 -0.003 0.000 0.338 542 Y C -0.419 175.506 175.900 0.042 0.000 0.965 542 Y CA -0.773 57.355 58.100 0.047 0.000 1.108 542 Y CB 1.195 39.678 38.460 0.038 0.000 1.180 542 Y HN 0.422 nan 8.280 nan 0.000 0.458 543 Y N 4.289 124.600 120.300 0.019 0.000 2.810 543 Y HA -0.017 4.531 4.550 -0.004 0.000 0.332 543 Y C 0.708 176.529 175.900 -0.132 0.000 1.243 543 Y CA 0.454 58.466 58.100 -0.148 0.000 1.537 543 Y CB 0.624 38.888 38.460 -0.327 0.000 1.265 543 Y HN 0.597 nan 8.280 nan 0.000 0.572 544 K N 3.954 123.891 120.400 -0.771 0.000 2.436 544 K HA 0.400 4.718 4.320 -0.004 0.000 0.198 544 K C 0.420 176.458 176.600 -0.936 0.000 1.174 544 K CA 0.725 56.688 56.287 -0.540 0.000 0.951 544 K CB 1.012 33.459 32.500 -0.089 0.000 1.040 544 K HN 0.902 nan 8.250 nan 0.000 0.536 545 G N 1.270 108.932 108.800 -1.896 0.000 2.327 545 G HA2 0.315 4.272 3.960 -0.004 0.000 0.291 545 G HA3 0.315 4.272 3.960 -0.004 0.000 0.291 545 G C -1.739 172.279 174.900 -1.470 0.000 1.290 545 G CA -0.782 43.411 45.100 -1.512 0.000 0.857 545 G HN 0.121 nan 8.290 nan 0.000 0.520 546 R N -1.427 118.712 120.500 -0.601 0.000 2.733 546 R HA 0.816 5.154 4.340 -0.004 0.000 0.272 546 R C -1.883 174.450 176.300 0.055 0.000 1.029 546 R CA -1.041 54.949 56.100 -0.184 0.000 0.888 546 R CB 1.069 31.368 30.300 -0.000 0.000 1.251 546 R HN 0.605 nan 8.270 nan 0.000 0.464 547 L N 0.453 121.766 121.223 0.151 0.000 2.371 547 L HA 0.424 4.762 4.340 -0.004 0.000 0.262 547 L C -1.060 175.901 176.870 0.152 0.000 1.006 547 L CA -1.195 53.712 54.840 0.111 0.000 0.818 547 L CB 2.241 44.321 42.059 0.034 0.000 1.354 547 L HN 0.661 nan 8.230 nan 0.000 0.415 548 D N 2.256 122.728 120.400 0.121 0.000 2.347 548 D HA 0.187 4.825 4.640 -0.004 0.000 0.235 548 D C 0.685 177.076 176.300 0.152 0.000 1.149 548 D CA -0.338 53.748 54.000 0.144 0.000 0.850 548 D CB 1.297 42.163 40.800 0.111 0.000 1.061 548 D HN 0.348 nan 8.370 nan 0.000 0.487 549 M N 2.414 122.133 119.600 0.199 0.000 2.394 549 M HA -0.081 4.397 4.480 -0.004 0.000 0.264 549 M C 0.891 177.283 176.300 0.153 0.000 1.073 549 M CA 0.730 56.142 55.300 0.187 0.000 1.111 549 M CB -0.463 32.273 32.600 0.226 0.000 1.401 549 M HN 0.350 nan 8.290 nan 0.000 0.448 550 D N 0.232 120.736 120.400 0.173 0.000 2.117 550 D HA -0.092 4.546 4.640 -0.004 0.000 0.197 550 D C 2.026 178.387 176.300 0.101 0.000 0.987 550 D CA 1.599 55.691 54.000 0.154 0.000 0.829 550 D CB -0.504 40.399 40.800 0.173 0.000 0.961 550 D HN 0.444 nan 8.370 nan 0.000 0.460 551 G N -0.329 108.522 108.800 0.086 0.000 2.572 551 G HA2 0.035 3.993 3.960 -0.004 0.000 0.216 551 G HA3 0.035 3.993 3.960 -0.004 0.000 0.216 551 G C 0.703 175.628 174.900 0.042 0.000 1.133 551 G CA 0.035 45.168 45.100 0.055 0.000 0.791 551 G HN 0.174 nan 8.290 nan 0.000 0.538 552 L N -0.264 120.994 121.223 0.058 0.000 2.399 552 L HA 0.710 5.048 4.340 -0.004 0.000 0.265 552 L C -0.249 176.642 176.870 0.035 0.000 1.089 552 L CA -0.762 54.103 54.840 0.042 0.000 0.802 552 L CB 1.832 43.920 42.059 0.048 0.000 1.180 552 L HN -0.015 nan 8.230 nan 0.000 0.454 553 E N 0.294 120.508 120.200 0.024 0.000 2.372 553 E HA 0.377 4.725 4.350 -0.004 0.000 0.279 553 E C -1.589 175.002 176.600 -0.016 0.000 0.946 553 E CA -0.531 55.880 56.400 0.018 0.000 0.769 553 E CB 2.328 32.066 29.700 0.063 0.000 1.230 553 E HN 0.145 nan 8.360 nan 0.000 0.442 554 V N 3.138 123.011 119.914 -0.069 0.000 2.498 554 V HA 0.362 4.480 4.120 -0.004 0.000 0.279 554 V C -0.426 175.654 176.094 -0.024 0.000 1.048 554 V CA -0.448 61.786 62.300 -0.111 0.000 0.967 554 V CB 1.412 33.120 31.823 -0.191 0.000 0.988 554 V HN 0.518 nan 8.190 nan 0.000 0.473 555 V N 4.278 124.204 119.914 0.021 0.000 2.326 555 V HA 0.267 4.384 4.120 -0.004 0.000 0.281 555 V C -0.051 176.084 176.094 0.068 0.000 1.015 555 V CA -0.759 61.558 62.300 0.028 0.000 0.823 555 V CB 1.481 33.313 31.823 0.014 0.000 1.009 555 V HN 0.844 nan 8.190 nan 0.000 0.436 556 D N 5.222 125.643 120.400 0.036 0.000 2.349 556 D HA 0.150 4.787 4.640 -0.004 0.000 0.266 556 D C -0.323 176.010 176.300 0.055 0.000 1.293 556 D CA 0.306 54.338 54.000 0.053 0.000 0.926 556 D CB 0.582 41.391 40.800 0.015 0.000 1.090 556 D HN 0.424 nan 8.370 nan 0.000 0.502 557 L N 3.688 124.963 121.223 0.087 0.000 2.264 557 L HA 0.270 4.608 4.340 -0.004 0.000 0.287 557 L C 0.746 177.640 176.870 0.040 0.000 1.039 557 L CA -0.879 53.989 54.840 0.046 0.000 0.829 557 L CB 1.205 43.282 42.059 0.030 0.000 1.211 557 L HN 0.261 nan 8.230 nan 0.000 0.427 558 E N 1.814 122.028 120.200 0.023 0.000 2.425 558 E HA 0.018 4.366 4.350 -0.004 0.000 0.258 558 E C -0.289 176.317 176.600 0.011 0.000 1.151 558 E CA 0.025 56.436 56.400 0.018 0.000 0.958 558 E CB 0.587 30.293 29.700 0.010 0.000 0.968 558 E HN 0.328 nan 8.360 nan 0.000 0.451 559 D N -0.158 120.247 120.400 0.010 0.000 2.361 559 D HA 0.469 5.107 4.640 -0.004 0.000 0.239 559 D C 0.283 176.582 176.300 -0.002 0.000 1.200 559 D CA 1.179 55.181 54.000 0.004 0.000 0.915 559 D CB 1.075 41.879 40.800 0.006 0.000 1.170 559 D HN 0.532 nan 8.370 nan 0.000 0.444 560 G N -1.450 107.346 108.800 -0.007 0.000 2.356 560 G HA2 0.430 4.388 3.960 -0.004 0.000 0.266 560 G HA3 0.430 4.388 3.960 -0.004 0.000 0.266 560 G C -0.582 174.310 174.900 -0.013 0.000 1.312 560 G CA 0.004 45.099 45.100 -0.009 0.000 0.922 560 G HN 0.612 nan 8.290 nan 0.000 0.480 561 K N -0.813 119.578 120.400 -0.014 0.000 2.187 561 K HA 0.634 4.952 4.320 -0.004 0.000 0.247 561 K C 1.283 177.870 176.600 -0.023 0.000 1.019 561 K CA 1.851 58.127 56.287 -0.018 0.000 0.893 561 K CB -0.968 nan 32.500 nan 0.000 1.025 561 K HN 1.743 nan 8.250 nan 0.000 0.500 562 D N -0.572 119.812 120.400 -0.027 0.000 1.852 562 D HA 0.422 5.060 4.640 -0.004 0.000 0.277 562 D C 0.974 177.254 176.300 -0.033 0.000 1.056 562 D CA 3.827 57.807 54.000 -0.034 0.000 0.962 562 D CB -0.807 nan 40.800 nan 0.000 1.390 562 D HN 2.024 nan 8.370 nan 0.000 0.518 563 R N -3.470 117.011 120.500 -0.032 0.000 8.011 563 R HA 0.511 4.849 4.340 -0.004 0.000 0.265 563 R C 0.519 176.797 176.300 -0.036 0.000 0.843 563 R CA 0.997 57.078 56.100 -0.031 0.000 1.941 563 R CB -2.339 nan 30.300 nan 0.000 1.425 563 R HN 2.522 nan 8.270 nan 0.000 0.968 564 D N 0.411 120.791 120.400 -0.033 0.000 3.026 564 D HA 0.579 5.216 4.640 -0.004 0.000 0.248 564 D C 1.215 177.491 176.300 -0.040 0.000 1.100 564 D CA 2.953 56.931 54.000 -0.037 0.000 0.855 564 D CB -2.393 nan 40.800 nan 0.000 1.011 564 D HN 2.885 nan 8.370 nan 0.000 0.423 565 L N -4.539 116.665 121.223 -0.033 0.000 1.934 565 L HA 0.416 4.753 4.340 -0.004 0.000 0.498 565 L C 1.707 178.559 176.870 -0.030 0.000 0.719 565 L CA 2.744 57.565 54.840 -0.032 0.000 3.201 565 L CB -2.100 nan 42.059 nan 0.000 0.698 565 L HN 2.770 nan 8.230 nan 0.000 0.764 566 H N -4.196 114.854 119.070 -0.032 0.000 4.318 566 H HA 1.064 5.617 4.556 -0.004 0.000 0.435 566 H C 1.324 176.635 175.328 -0.029 0.000 1.259 566 H CA 1.995 58.025 56.048 -0.029 0.000 0.820 566 H CB 0.736 nan 29.762 nan 0.000 1.067 566 H HN 2.215 nan 8.280 nan 0.000 0.805 567 V N -1.460 118.437 119.914 -0.029 0.000 5.036 567 V HA 0.770 4.888 4.120 -0.004 0.000 0.136 567 V C 1.794 177.871 176.094 -0.029 0.000 1.061 567 V CA 0.994 63.278 62.300 -0.027 0.000 1.300 567 V CB -0.806 nan 31.823 nan 0.000 1.903 567 V HN 1.809 nan 8.190 nan 0.000 0.543 568 S N 0.477 116.161 115.700 -0.026 0.000 2.946 568 S HA 0.624 5.092 4.470 -0.004 0.000 0.349 568 S C -0.211 174.369 174.600 -0.034 0.000 1.189 568 S CA 1.185 59.369 58.200 -0.026 0.000 1.285 568 S CB -1.610 nan 63.200 nan 0.000 1.010 568 S HN 2.325 nan 8.310 nan 0.000 0.538 569 I N -0.202 120.347 120.570 -0.034 0.000 2.775 569 I HA 0.970 5.137 4.170 -0.004 0.000 0.295 569 I C -0.056 176.043 176.117 -0.031 0.000 1.287 569 I CA -0.251 61.023 61.300 -0.044 0.000 1.029 569 I CB 0.654 nan 38.000 nan 0.000 1.282 569 I HN 1.011 nan 8.210 nan 0.000 0.426 570 K N 1.710 122.092 120.400 -0.030 0.000 4.650 570 K HA 0.429 4.747 4.320 -0.004 0.000 0.256 570 K C 0.690 177.293 176.600 0.005 0.000 1.139 570 K CA 0.558 56.839 56.287 -0.009 0.000 1.927 570 K CB -0.470 nan 32.500 nan 0.000 2.928 570 K HN 0.885 nan 8.250 nan 0.000 0.661 571 N N 2.201 120.913 118.700 0.021 0.000 2.991 571 N HA 0.252 4.989 4.740 -0.004 0.000 0.324 571 N C -0.426 175.130 175.510 0.076 0.000 1.208 571 N CA 0.519 53.606 53.050 0.063 0.000 1.190 571 N CB -0.552 37.983 38.487 0.080 0.000 1.443 571 N HN 0.660 nan 8.380 nan 0.000 0.542 572 A N 0.912 123.759 122.820 0.046 0.000 2.322 572 A HA 0.879 5.196 4.320 -0.004 0.000 0.327 572 A C -0.419 177.221 177.584 0.093 0.000 1.134 572 A CA -0.627 51.376 52.037 -0.056 0.000 0.831 572 A CB 1.047 19.978 19.000 -0.114 0.000 1.288 572 A HN 0.334 nan 8.150 nan 0.000 0.472 573 F N -1.835 118.073 119.950 -0.070 0.000 2.741 573 F HA 0.761 5.286 4.527 -0.004 0.000 0.311 573 F C -0.846 174.898 175.800 -0.094 0.000 1.149 573 F CA -1.027 56.932 58.000 -0.069 0.000 0.930 573 F CB 1.284 40.251 39.000 -0.054 0.000 1.312 573 F HN 0.544 nan 8.300 nan 0.000 0.450 574 R N 1.501 122.059 120.500 0.097 0.000 2.562 574 R HA 0.640 4.978 4.340 -0.004 0.000 0.298 574 R C -1.391 174.962 176.300 0.089 0.000 0.961 574 R CA -1.035 55.077 56.100 0.019 0.000 0.881 574 R CB 2.288 32.593 30.300 0.009 0.000 1.159 574 R HN 0.725 nan 8.270 nan 0.000 0.450 575 L N 4.041 125.302 121.223 0.063 0.000 2.334 575 L HA 0.214 4.552 4.340 -0.004 0.000 0.286 575 L C -0.050 176.910 176.870 0.150 0.000 1.108 575 L CA -0.377 54.494 54.840 0.051 0.000 0.875 575 L CB -0.133 41.930 42.059 0.006 0.000 1.246 575 L HN 0.482 nan 8.230 nan 0.000 0.439 576 H N 3.190 122.275 119.070 0.025 0.000 2.548 576 H HA 0.256 4.809 4.556 -0.004 0.000 0.331 576 H C 0.867 176.221 175.328 0.043 0.000 1.093 576 H CA -0.188 55.876 56.048 0.026 0.000 1.367 576 H CB 0.913 30.676 29.762 0.002 0.000 1.455 576 H HN 0.406 nan 8.280 nan 0.000 0.519 577 R N 2.809 122.997 120.500 -0.520 0.000 2.149 577 R HA 0.049 4.386 4.340 -0.004 0.000 0.177 577 R C 0.952 177.053 176.300 -0.333 0.000 0.933 577 R CA 1.642 57.538 56.100 -0.340 0.000 1.168 577 R CB -0.834 29.310 30.300 -0.260 0.000 0.669 577 R HN 0.997 nan 8.270 nan 0.000 0.554 578 G N -1.916 106.677 108.800 -0.345 0.000 3.330 578 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.197 578 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.197 578 G C 1.021 175.914 174.900 -0.012 0.000 1.284 578 G CA 0.809 45.880 45.100 -0.048 0.000 0.921 578 G HN 0.618 nan 8.290 nan 0.000 0.466 579 A N 0.663 123.469 122.820 -0.023 0.000 1.825 579 A HA 0.300 4.618 4.320 -0.004 0.000 0.214 579 A C 2.417 179.994 177.584 -0.012 0.000 1.206 579 A CA 3.677 55.712 52.037 -0.004 0.000 0.609 579 A CB -1.411 17.591 19.000 0.004 0.000 0.851 579 A HN 1.689 nan 8.150 nan 0.000 0.445 580 T N -3.801 110.735 114.554 -0.030 0.000 5.471 580 T HA 0.444 4.791 4.350 -0.004 0.000 0.311 580 T C 1.121 175.789 174.700 -0.053 0.000 0.900 580 T CA 0.966 63.049 62.100 -0.030 0.000 1.367 580 T CB -0.156 68.697 68.868 -0.024 0.000 1.584 580 T HN 0.957 nan 8.240 nan 0.000 0.338 581 G N 0.119 108.876 108.800 -0.071 0.000 4.517 581 G HA2 0.314 4.271 3.960 -0.004 0.000 0.258 581 G HA3 0.314 4.271 3.960 -0.004 0.000 0.258 581 G C -0.823 174.014 174.900 -0.103 0.000 1.038 581 G CA -0.431 44.627 45.100 -0.071 0.000 0.810 581 G HN 0.645 nan 8.290 nan 0.000 0.383 582 D N 0.894 121.215 120.400 -0.132 0.000 2.378 582 D HA 0.490 5.128 4.640 -0.004 0.000 0.238 582 D C 0.239 176.406 176.300 -0.221 0.000 1.180 582 D CA 0.559 54.462 54.000 -0.161 0.000 0.895 582 D CB 1.412 42.155 40.800 -0.095 0.000 1.192 582 D HN 0.039 nan 8.370 nan 0.000 0.438 583 S N -0.254 115.228 115.700 -0.362 0.000 2.537 583 S HA 0.349 4.817 4.470 -0.004 0.000 0.270 583 S C -1.947 172.335 174.600 -0.531 0.000 1.142 583 S CA -0.779 57.265 58.200 -0.261 0.000 0.870 583 S CB 0.726 63.915 63.200 -0.019 0.000 1.112 583 S HN 0.468 nan 8.310 nan 0.000 0.466 584 H N 3.084 122.133 119.070 -0.035 0.000 2.906 584 H HA 0.374 4.928 4.556 -0.004 0.000 0.324 584 H C -0.921 174.316 175.328 -0.153 0.000 0.973 584 H CA -0.662 55.340 56.048 -0.077 0.000 1.321 584 H CB 1.441 31.171 29.762 -0.053 0.000 1.535 584 H HN 0.395 nan 8.280 nan 0.000 0.518 585 L N 4.439 125.604 121.223 -0.096 0.000 2.367 585 L HA 0.298 4.635 4.340 -0.004 0.000 0.275 585 L C -0.916 175.760 176.870 -0.322 0.000 1.129 585 L CA 0.109 54.829 54.840 -0.199 0.000 0.839 585 L CB 0.086 42.051 42.059 -0.157 0.000 1.133 585 L HN 0.464 nan 8.230 nan 0.000 0.453 586 L N 5.067 125.953 121.223 -0.561 0.000 2.424 586 L HA 0.772 5.109 4.340 -0.004 0.000 0.258 586 L C -0.949 175.415 176.870 -0.844 0.000 0.995 586 L CA -0.658 53.715 54.840 -0.778 0.000 0.821 586 L CB 2.101 43.501 42.059 -1.098 0.000 1.383 586 L HN 0.854 nan 8.230 nan 0.000 0.410 587 C N -1.389 117.562 119.300 -0.582 0.000 3.307 587 C HA 0.885 5.342 4.460 -0.004 0.000 0.333 587 C C -0.054 174.832 174.990 -0.173 0.000 1.291 587 C CA -0.351 58.469 59.018 -0.329 0.000 1.273 587 C CB 1.261 28.879 27.740 -0.202 0.000 1.580 587 C HN 0.983 nan 8.230 nan 0.000 0.481 588 T N -0.727 113.811 114.554 -0.027 0.000 2.919 588 T HA 0.635 4.982 4.350 -0.004 0.000 0.282 588 T C 0.704 175.431 174.700 0.044 0.000 1.020 588 T CA -0.260 61.866 62.100 0.042 0.000 0.994 588 T CB 1.620 70.581 68.868 0.156 0.000 1.180 588 T HN 1.081 nan 8.240 nan 0.000 0.566 589 R N 0.862 121.401 120.500 0.064 0.000 2.080 589 R HA 0.194 4.531 4.340 -0.004 0.000 0.222 589 R C 0.567 176.900 176.300 0.056 0.000 1.107 589 R CA 1.090 57.221 56.100 0.052 0.000 0.980 589 R CB -0.261 30.073 30.300 0.057 0.000 0.879 589 R HN 0.805 nan 8.270 nan 0.000 0.439 590 K N -1.353 119.091 120.400 0.074 0.000 2.435 590 K HA 0.421 4.739 4.320 -0.004 0.000 0.251 590 K C -2.494 174.153 176.600 0.079 0.000 0.954 590 K CA -2.151 54.175 56.287 0.066 0.000 0.820 590 K CB 2.621 35.156 32.500 0.058 0.000 1.292 590 K HN -0.267 nan 8.250 nan 0.000 0.436 591 P HA -0.278 nan 4.420 nan 0.000 0.216 591 P C 0.830 178.168 177.300 0.064 0.000 1.153 591 P CA 1.507 64.644 63.100 0.063 0.000 0.858 591 P CB 0.082 31.807 31.700 0.043 0.000 0.789 592 E N 0.301 120.534 120.200 0.054 0.000 2.209 592 E HA -0.243 4.104 4.350 -0.004 0.000 0.196 592 E C 1.835 178.473 176.600 0.065 0.000 0.993 592 E CA 1.289 57.715 56.400 0.044 0.000 0.819 592 E CB -1.021 28.699 29.700 0.033 0.000 0.745 592 E HN 0.409 nan 8.360 nan 0.000 0.477 593 Q N 0.847 120.714 119.800 0.113 0.000 2.079 593 Q HA -0.076 4.261 4.340 -0.004 0.000 0.200 593 Q C 2.285 178.448 176.000 0.273 0.000 0.974 593 Q CA 1.541 57.462 55.803 0.196 0.000 0.840 593 Q CB -0.096 28.781 28.738 0.232 0.000 0.898 593 Q HN 0.238 nan 8.270 nan 0.000 0.430 594 K N 0.275 120.809 120.400 0.224 0.000 2.057 594 K HA -0.202 4.116 4.320 -0.004 0.000 0.207 594 K C 2.024 178.688 176.600 0.106 0.000 1.049 594 K CA 1.136 57.563 56.287 0.234 0.000 0.931 594 K CB 0.192 32.812 32.500 0.200 0.000 0.714 594 K HN 0.099 nan 8.250 nan 0.000 0.440 595 Q N 0.542 120.372 119.800 0.049 0.000 2.124 595 Q HA -0.131 4.206 4.340 -0.004 0.000 0.202 595 Q C 2.105 178.049 176.000 -0.093 0.000 0.977 595 Q CA 1.451 57.241 55.803 -0.021 0.000 0.850 595 Q CB -0.134 28.592 28.738 -0.019 0.000 0.901 595 Q HN 0.357 nan 8.270 nan 0.000 0.429 596 R N -1.089 119.339 120.500 -0.120 0.000 2.115 596 R HA -0.111 4.227 4.340 -0.004 0.000 0.226 596 R C 2.023 177.962 176.300 -0.601 0.000 1.100 596 R CA 1.036 56.929 56.100 -0.346 0.000 0.980 596 R CB -0.207 29.912 30.300 -0.303 0.000 0.875 596 R HN 0.277 nan 8.270 nan 0.000 0.445 597 W N 0.828 121.921 121.300 -0.346 0.000 2.407 597 W HA -0.038 4.620 4.660 -0.004 0.000 0.305 597 W C 1.805 178.095 176.519 -0.381 0.000 1.196 597 W CA 0.718 57.817 57.345 -0.409 0.000 1.311 597 W CB -0.175 29.183 29.460 -0.171 0.000 1.135 597 W HN -0.017 nan 8.180 nan 0.000 0.514 598 L N 0.235 121.422 121.223 -0.060 0.000 2.079 598 L HA -0.255 4.082 4.340 -0.004 0.000 0.210 598 L C 2.341 179.168 176.870 -0.071 0.000 1.081 598 L CA 1.412 56.219 54.840 -0.055 0.000 0.752 598 L CB -0.917 41.080 42.059 -0.103 0.000 0.896 598 L HN -0.000 nan 8.230 nan 0.000 0.433 599 K N 0.077 120.374 120.400 -0.172 0.000 2.026 599 K HA -0.163 4.155 4.320 -0.004 0.000 0.208 599 K C 2.259 178.703 176.600 -0.261 0.000 1.048 599 K CA 1.435 57.599 56.287 -0.205 0.000 0.929 599 K CB -0.206 32.143 32.500 -0.251 0.000 0.713 599 K HN 0.285 nan 8.250 nan 0.000 0.439 600 A N 0.715 123.255 122.820 -0.467 0.000 1.902 600 A HA -0.146 4.172 4.320 -0.004 0.000 0.217 600 A C 1.975 179.388 177.584 -0.286 0.000 1.181 600 A CA 1.292 53.008 52.037 -0.535 0.000 0.623 600 A CB -0.800 17.606 19.000 -0.990 0.000 0.818 600 A HN 0.244 nan 8.150 nan 0.000 0.443 601 F N 0.025 119.934 119.950 -0.069 0.000 2.171 601 F HA -0.115 4.410 4.527 -0.004 0.000 0.300 601 F C 2.761 178.541 175.800 -0.034 0.000 1.090 601 F CA 0.830 58.829 58.000 -0.002 0.000 1.293 601 F CB -0.116 38.884 39.000 -0.000 0.000 1.013 601 F HN 0.279 nan 8.300 nan 0.000 0.486 602 A N -0.248 122.635 122.820 0.105 0.000 2.015 602 A HA -0.146 4.171 4.320 -0.004 0.000 0.219 602 A C 2.152 179.737 177.584 0.002 0.000 1.163 602 A CA 1.183 53.243 52.037 0.038 0.000 0.646 602 A CB -0.597 18.402 19.000 -0.001 0.000 0.806 602 A HN 0.316 nan 8.150 nan 0.000 0.448 603 R N -0.233 120.244 120.500 -0.038 0.000 2.153 603 R HA -0.106 4.232 4.340 -0.004 0.000 0.218 603 R C 2.014 178.296 176.300 -0.030 0.000 1.072 603 R CA 1.427 57.495 56.100 -0.054 0.000 0.990 603 R CB -0.022 30.215 30.300 -0.105 0.000 0.889 603 R HN 0.721 nan 8.270 nan 0.000 0.452 604 E N -0.266 119.931 120.200 -0.005 0.000 2.230 604 E HA -0.088 4.260 4.350 -0.004 0.000 0.192 604 E C 1.637 178.237 176.600 -0.000 0.000 0.987 604 E CA 0.733 57.136 56.400 0.006 0.000 0.841 604 E CB -0.006 29.724 29.700 0.051 0.000 0.783 604 E HN 0.017 nan 8.360 nan 0.000 0.481 605 R N 0.800 121.319 120.500 0.031 0.000 2.115 605 R HA 0.014 4.351 4.340 -0.004 0.000 0.226 605 R C 1.892 178.195 176.300 0.006 0.000 1.100 605 R CA 1.463 57.577 56.100 0.023 0.000 0.980 605 R CB -0.242 30.086 30.300 0.047 0.000 0.875 605 R HN 0.467 nan 8.270 nan 0.000 0.445 606 E N 0.197 120.399 120.200 0.003 0.000 2.216 606 E HA -0.102 4.246 4.350 -0.004 0.000 0.192 606 E C 1.965 178.562 176.600 -0.004 0.000 0.988 606 E CA 0.421 56.821 56.400 -0.000 0.000 0.834 606 E CB 0.184 29.881 29.700 -0.005 0.000 0.772 606 E HN 0.189 nan 8.360 nan 0.000 0.479 607 Q N 0.204 119.995 119.800 -0.014 0.000 2.137 607 Q HA -0.056 4.281 4.340 -0.004 0.000 0.198 607 Q C 2.355 178.344 176.000 -0.017 0.000 0.960 607 Q CA 0.762 56.557 55.803 -0.014 0.000 0.847 607 Q CB 0.008 28.735 28.738 -0.019 0.000 0.915 607 Q HN 0.198 nan 8.270 nan 0.000 0.448 608 V N 2.172 122.053 119.914 -0.054 0.000 2.515 608 V HA -0.299 3.818 4.120 -0.004 0.000 0.250 608 V C 2.556 178.665 176.094 0.024 0.000 1.058 608 V CA 2.035 64.291 62.300 -0.073 0.000 1.064 608 V CB -0.633 31.079 31.823 -0.184 0.000 0.675 608 V HN 0.488 nan 8.190 nan 0.000 0.461 609 Q N 0.058 119.870 119.800 0.021 0.000 1.948 609 Q HA -0.186 4.151 4.340 -0.004 0.000 0.205 609 Q C 0.828 176.853 176.000 0.042 0.000 0.992 609 Q CA 1.823 57.648 55.803 0.036 0.000 0.849 609 Q CB -0.288 28.465 28.738 0.026 0.000 0.918 609 Q HN 0.445 nan 8.270 nan 0.000 0.421 610 L N 2.786 124.029 121.223 0.033 0.000 2.709 610 L HA 0.288 4.626 4.340 -0.004 0.000 0.236 610 L C -1.260 175.632 176.870 0.036 0.000 1.266 610 L CA -0.502 54.359 54.840 0.035 0.000 0.987 610 L CB 0.624 42.699 42.059 0.026 0.000 1.306 610 L HN 0.379 nan 8.230 nan 0.000 0.467 611 D N 0.000 120.430 120.400 0.050 0.000 6.856 611 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 611 D CA 0.000 54.034 54.000 0.056 0.000 0.868 611 D CB 0.000 40.856 40.800 0.093 0.000 0.688 611 D HN 0.000 nan 8.370 nan 0.000 0.683