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 3el7_1_A DATA FIRST_RESID 257 DATA SEQUENCE KDAWEIPRES LRLEVKLGQG XXGEVWMGTW NGTTRVAIKT LKPXTMSPEA DATA SEQUENCE FLQEAQVMKK LRHEKLVQLY AVVSEXXIYI VTEYMSKGSL LDFLKGEMGK DATA SEQUENCE YLRLPQLVDM AAQIASGMAY VERMNYVHRD LRAANILVGE NLVCKVADFG DATA SEQUENCE XXXXXXXXXX XXXXXXXXPI KWTAPEAALY GRFTIKSDVW SFGILLTELT DATA SEQUENCE TKGRVPYPGM VNREVLDQVE RGYRMPCPPE CPESLHDLMC QCWRKDPEER DATA SEQUENCE PTFEYLQAFL EDYFTSTEPQ YQPGENL 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 257 K HA 0.000 nan 4.320 nan 0.000 0.191 257 K C 0.000 176.640 176.600 0.067 0.000 0.988 257 K CA 0.000 56.319 56.287 0.053 0.000 0.838 257 K CB 0.000 32.531 32.500 0.052 0.000 1.064 258 D N -1.460 118.997 120.400 0.095 0.000 2.744 258 D HA 0.436 5.066 4.640 -0.017 0.000 0.304 258 D C 0.475 176.842 176.300 0.112 0.000 1.179 258 D CA -0.182 53.888 54.000 0.116 0.000 1.024 258 D CB 0.907 41.810 40.800 0.172 0.000 1.453 258 D HN -0.014 nan 8.370 nan 0.000 0.529 259 A N -0.847 122.017 122.820 0.072 0.000 2.186 259 A HA -0.064 4.246 4.320 -0.017 0.000 0.219 259 A C 1.158 178.672 177.584 -0.116 0.000 1.159 259 A CA 0.929 52.934 52.037 -0.053 0.000 0.680 259 A CB -1.092 17.816 19.000 -0.153 0.000 0.787 259 A HN 0.639 nan 8.150 nan 0.000 0.467 260 W N -0.273 121.043 121.300 0.028 0.000 2.863 260 W HA 0.269 4.924 4.660 -0.008 0.000 0.258 260 W C 0.952 177.471 176.519 -0.000 0.000 1.298 260 W CA 0.215 57.569 57.345 0.016 0.000 1.451 260 W CB 0.101 29.563 29.460 0.003 0.000 1.107 260 W HN 0.295 nan 8.180 nan 0.000 0.641 261 E N 1.233 121.549 120.200 0.194 0.000 2.467 261 E HA 0.190 4.530 4.350 -0.017 0.000 0.264 261 E C -0.812 175.840 176.600 0.088 0.000 1.020 261 E CA 0.585 57.054 56.400 0.116 0.000 0.945 261 E CB 0.309 30.059 29.700 0.083 0.000 0.942 261 E HN -0.014 nan 8.360 nan 0.000 0.449 262 I N 4.167 124.773 120.570 0.059 0.000 2.913 262 I HA 0.353 4.513 4.170 -0.017 0.000 0.302 262 I C -2.514 173.631 176.117 0.045 0.000 1.246 262 I CA -2.267 59.075 61.300 0.070 0.000 1.010 262 I CB 2.563 40.570 38.000 0.012 0.000 1.259 262 I HN 0.540 nan 8.210 nan 0.000 0.434 263 P HA 0.260 nan 4.420 nan 0.000 0.286 263 P C 0.178 177.490 177.300 0.021 0.000 1.269 263 P CA -0.356 62.764 63.100 0.033 0.000 0.787 263 P CB 1.016 32.744 31.700 0.046 0.000 0.920 264 R N 2.944 123.414 120.500 -0.050 0.000 2.371 264 R HA -0.162 4.168 4.340 -0.017 0.000 0.226 264 R C 1.285 177.578 176.300 -0.012 0.000 1.132 264 R CA 1.755 57.800 56.100 -0.091 0.000 1.027 264 R CB -1.490 28.683 30.300 -0.213 0.000 0.848 264 R HN 0.556 nan 8.270 nan 0.000 0.479 265 E N -0.319 119.890 120.200 0.016 0.000 2.479 265 E HA 0.095 4.435 4.350 -0.017 0.000 0.193 265 E C 1.616 178.261 176.600 0.075 0.000 1.049 265 E CA 0.841 57.261 56.400 0.032 0.000 0.870 265 E CB 0.734 30.446 29.700 0.019 0.000 0.944 265 E HN 0.586 nan 8.360 nan 0.000 0.492 266 S N 0.097 115.874 115.700 0.129 0.000 2.421 266 S HA 0.087 4.547 4.470 -0.017 0.000 0.224 266 S C 0.738 175.482 174.600 0.240 0.000 1.035 266 S CA 0.079 58.412 58.200 0.223 0.000 0.953 266 S CB 0.259 63.705 63.200 0.410 0.000 0.810 266 S HN 0.110 nan 8.310 nan 0.000 0.497 267 L N 1.812 123.152 121.223 0.196 0.000 2.466 267 L HA 0.461 4.791 4.340 -0.017 0.000 0.257 267 L C 0.337 177.276 176.870 0.114 0.000 1.189 267 L CA 0.599 55.546 54.840 0.178 0.000 0.813 267 L CB -0.267 41.919 42.059 0.211 0.000 1.118 267 L HN 0.191 nan 8.230 nan 0.000 0.471 268 R N 1.531 122.084 120.500 0.088 0.000 3.039 268 R HA 0.248 4.578 4.340 -0.017 0.000 0.264 268 R C -1.157 175.157 176.300 0.023 0.000 1.708 268 R CA -0.685 55.441 56.100 0.043 0.000 1.134 268 R CB 0.675 31.003 30.300 0.047 0.000 1.386 268 R HN 0.245 nan 8.270 nan 0.000 0.477 269 L N 3.418 124.610 121.223 -0.052 0.000 2.449 269 L HA 0.008 4.338 4.340 -0.017 0.000 0.266 269 L C 1.337 178.276 176.870 0.116 0.000 1.321 269 L CA 0.818 55.611 54.840 -0.079 0.000 1.194 269 L CB -0.513 41.176 42.059 -0.616 0.000 1.384 269 L HN 0.524 nan 8.230 nan 0.000 0.438 270 E N 0.291 120.582 120.200 0.151 0.000 2.038 270 E HA -0.096 4.244 4.350 -0.017 0.000 0.195 270 E C 0.169 176.909 176.600 0.233 0.000 1.000 270 E CA 0.964 57.455 56.400 0.151 0.000 0.803 270 E CB 0.106 29.848 29.700 0.071 0.000 0.750 270 E HN 0.350 nan 8.360 nan 0.000 0.448 271 V N 0.557 120.625 119.914 0.256 0.000 2.876 271 V HA 0.200 4.310 4.120 -0.017 0.000 0.312 271 V C -0.492 175.583 176.094 -0.032 0.000 1.085 271 V CA -1.056 61.322 62.300 0.130 0.000 0.945 271 V CB 2.016 33.854 31.823 0.025 0.000 1.017 271 V HN -0.009 nan 8.190 nan 0.000 0.428 272 K N 2.910 122.995 120.400 -0.524 0.000 2.257 272 K HA 0.444 4.754 4.320 -0.017 0.000 0.270 272 K C 0.568 176.807 176.600 -0.601 0.000 1.098 272 K CA -0.363 55.185 56.287 -1.232 0.000 0.943 272 K CB 0.508 32.065 32.500 -1.571 0.000 1.316 272 K HN 0.663 nan 8.250 nan 0.000 0.447 273 L N 2.177 123.141 121.223 -0.433 0.000 2.093 273 L HA 0.041 4.371 4.340 -0.017 0.000 0.208 273 L C 1.280 178.004 176.870 -0.244 0.000 1.085 273 L CA 0.949 55.645 54.840 -0.240 0.000 0.755 273 L CB -0.149 41.829 42.059 -0.135 0.000 0.904 273 L HN 0.757 nan 8.230 nan 0.000 0.435 274 G N -2.322 106.297 108.800 -0.301 0.000 2.682 274 G HA2 0.469 4.419 3.960 -0.017 0.000 0.303 274 G HA3 0.469 4.419 3.960 -0.017 0.000 0.303 274 G C -1.506 173.272 174.900 -0.204 0.000 1.341 274 G CA -0.331 44.637 45.100 -0.220 0.000 0.784 274 G HN -0.157 nan 8.290 nan 0.000 0.497 275 Q N -1.848 117.885 119.800 -0.112 0.000 3.083 275 Q HA 0.809 5.139 4.340 -0.017 0.000 0.197 275 Q C 0.282 176.278 176.000 -0.006 0.000 1.107 275 Q CA 0.327 56.093 55.803 -0.060 0.000 0.675 275 Q CB 1.551 30.267 28.738 -0.035 0.000 3.807 275 Q HN 1.342 nan 8.270 nan 0.000 0.357 280 E N -2.255 118.005 120.200 0.100 0.000 2.432 280 E HA 0.588 4.928 4.350 -0.017 0.000 0.279 280 E C -1.934 174.724 176.600 0.096 0.000 1.099 280 E CA -0.999 55.450 56.400 0.082 0.000 0.859 280 E CB 1.832 31.598 29.700 0.109 0.000 1.402 280 E HN 0.631 nan 8.360 nan 0.000 0.451 281 V N 0.747 120.638 119.914 -0.039 0.000 2.531 281 V HA 0.496 4.606 4.120 -0.017 0.000 0.301 281 V C -1.311 174.700 176.094 -0.138 0.000 1.034 281 V CA -0.519 61.763 62.300 -0.031 0.000 0.865 281 V CB 0.799 32.538 31.823 -0.141 0.000 0.995 281 V HN 0.624 nan 8.190 nan 0.000 0.424 282 W N 3.012 124.256 121.300 -0.095 0.000 2.850 282 W HA 0.671 5.319 4.660 -0.019 0.000 0.349 282 W C 0.174 176.667 176.519 -0.042 0.000 1.133 282 W CA -0.951 56.351 57.345 -0.072 0.000 1.117 282 W CB 1.699 31.099 29.460 -0.100 0.000 1.442 282 W HN 0.377 nan 8.180 nan 0.000 0.575 283 M N 2.912 122.642 119.600 0.217 0.000 2.741 283 M HA 0.410 4.880 4.480 -0.017 0.000 0.283 283 M C 0.267 176.594 176.300 0.046 0.000 1.176 283 M CA 0.009 55.344 55.300 0.060 0.000 1.139 283 M CB -0.574 31.998 32.600 -0.046 0.000 1.234 283 M HN 0.604 nan 8.290 nan 0.000 0.497 284 G N 1.417 110.262 108.800 0.074 0.000 2.485 284 G HA2 0.438 4.388 3.960 -0.017 0.000 0.260 284 G HA3 0.438 4.388 3.960 -0.017 0.000 0.260 284 G C -0.850 174.079 174.900 0.048 0.000 1.459 284 G CA -0.123 45.015 45.100 0.064 0.000 1.060 284 G HN 0.530 nan 8.290 nan 0.000 0.546 285 T N -0.181 114.434 114.554 0.102 0.000 3.842 285 T HA 0.156 4.496 4.350 -0.017 0.000 0.336 285 T C -1.590 173.247 174.700 0.228 0.000 0.900 285 T CA -0.434 61.743 62.100 0.129 0.000 1.022 285 T CB 0.841 69.748 68.868 0.065 0.000 1.068 285 T HN 0.536 nan 8.240 nan 0.000 0.464 286 W N 4.220 125.557 121.300 0.061 0.000 2.304 286 W HA 0.351 5.003 4.660 -0.013 0.000 0.313 286 W C 0.648 177.184 176.519 0.028 0.000 1.323 286 W CA -0.565 56.819 57.345 0.064 0.000 1.223 286 W CB -0.852 28.668 29.460 0.100 0.000 1.237 286 W HN 0.937 nan 8.180 nan 0.000 0.535 287 N N 3.699 122.488 118.700 0.148 0.000 2.725 287 N HA -0.222 4.508 4.740 -0.017 0.000 0.249 287 N C 1.027 176.505 175.510 -0.054 0.000 1.103 287 N CA 0.551 53.546 53.050 -0.092 0.000 0.707 287 N CB -1.188 37.036 38.487 -0.438 0.000 1.043 287 N HN 1.024 nan 8.380 nan 0.000 0.553 288 G N -0.696 108.119 108.800 0.025 0.000 2.256 288 G HA2 -0.415 3.535 3.960 -0.017 0.000 0.279 288 G HA3 -0.415 3.535 3.960 -0.017 0.000 0.279 288 G C 0.821 175.714 174.900 -0.012 0.000 0.998 288 G CA 2.053 47.160 45.100 0.013 0.000 0.720 288 G HN 0.839 nan 8.290 nan 0.000 0.521 289 T N -5.170 109.363 114.554 -0.034 0.000 2.993 289 T HA 0.373 4.713 4.350 -0.017 0.000 0.260 289 T C 0.628 175.311 174.700 -0.028 0.000 0.939 289 T CA 1.012 63.085 62.100 -0.045 0.000 0.886 289 T CB 0.839 69.656 68.868 -0.086 0.000 1.209 289 T HN 0.329 nan 8.240 nan 0.000 0.518 290 T N 2.801 117.354 114.554 -0.003 0.000 2.758 290 T HA 0.520 4.860 4.350 -0.017 0.000 0.285 290 T C -0.433 174.349 174.700 0.137 0.000 0.981 290 T CA -0.623 61.514 62.100 0.062 0.000 0.965 290 T CB 1.996 70.903 68.868 0.065 0.000 0.927 290 T HN 0.287 nan 8.240 nan 0.000 0.448 291 R N 3.014 123.577 120.500 0.105 0.000 2.401 291 R HA 0.490 4.820 4.340 -0.017 0.000 0.299 291 R C -0.206 176.187 176.300 0.155 0.000 1.064 291 R CA -0.196 55.930 56.100 0.044 0.000 1.000 291 R CB 0.071 30.347 30.300 -0.040 0.000 0.973 291 R HN 0.576 nan 8.270 nan 0.000 0.438 292 V N 0.194 120.176 119.914 0.112 0.000 3.103 292 V HA 0.899 5.009 4.120 -0.017 0.000 0.311 292 V C -1.206 174.972 176.094 0.140 0.000 1.322 292 V CA -1.004 61.423 62.300 0.213 0.000 1.063 292 V CB 1.671 33.675 31.823 0.301 0.000 1.090 292 V HN 0.824 nan 8.190 nan 0.000 0.462 293 A N 1.434 124.347 122.820 0.155 0.000 2.331 293 A HA 0.889 5.199 4.320 -0.017 0.000 0.320 293 A C -0.903 176.714 177.584 0.054 0.000 1.138 293 A CA -0.591 51.531 52.037 0.142 0.000 0.790 293 A CB 0.986 20.067 19.000 0.135 0.000 1.206 293 A HN 0.802 nan 8.150 nan 0.000 0.470 294 I N 2.170 122.771 120.570 0.052 0.000 2.382 294 I HA 0.363 4.523 4.170 -0.017 0.000 0.286 294 I C 0.077 176.180 176.117 -0.023 0.000 1.002 294 I CA -0.375 60.901 61.300 -0.040 0.000 1.135 294 I CB 1.246 39.151 38.000 -0.159 0.000 1.288 294 I HN 0.738 nan 8.210 nan 0.000 0.448 295 K N 5.528 125.914 120.400 -0.022 0.000 2.240 295 K HA 0.520 4.830 4.320 -0.017 0.000 0.271 295 K C 0.023 176.674 176.600 0.086 0.000 1.018 295 K CA -0.227 56.100 56.287 0.067 0.000 0.874 295 K CB 1.205 33.768 32.500 0.105 0.000 1.098 295 K HN 0.809 nan 8.250 nan 0.000 0.458 296 T N 0.996 115.588 114.554 0.062 0.000 2.937 296 T HA 0.564 4.904 4.350 -0.017 0.000 0.283 296 T C -0.807 173.880 174.700 -0.023 0.000 1.012 296 T CA -1.006 61.105 62.100 0.019 0.000 0.997 296 T CB 1.248 70.064 68.868 -0.086 0.000 1.136 296 T HN 0.389 nan 8.240 nan 0.000 0.551 297 L N 0.014 121.121 121.223 -0.194 0.000 2.409 297 L HA 0.776 5.106 4.340 -0.017 0.000 0.272 297 L C -0.324 176.419 176.870 -0.211 0.000 0.980 297 L CA -0.762 53.803 54.840 -0.460 0.000 0.826 297 L CB 1.116 42.485 42.059 -1.151 0.000 1.268 297 L HN 1.066 nan 8.230 nan 0.000 0.407 298 K N 6.356 126.669 120.400 -0.145 0.000 2.257 298 K HA 0.639 4.949 4.320 -0.017 0.000 0.270 298 K C -2.516 174.037 176.600 -0.079 0.000 1.098 298 K CA -1.232 55.014 56.287 -0.069 0.000 0.943 298 K CB -0.558 31.929 32.500 -0.022 0.000 1.316 298 K HN 0.704 nan 8.250 nan 0.000 0.447 302 M N 0.965 120.557 119.600 -0.014 0.000 2.613 302 M HA 0.789 5.259 4.480 -0.017 0.000 0.301 302 M C 0.390 176.702 176.300 0.021 0.000 1.205 302 M CA -0.827 54.485 55.300 0.020 0.000 0.950 302 M CB 0.453 33.090 32.600 0.062 0.000 1.585 302 M HN 0.089 nan 8.290 nan 0.000 0.490 303 S N 1.711 117.433 115.700 0.037 0.000 2.563 303 S HA 0.167 4.627 4.470 -0.017 0.000 0.284 303 S C -1.468 173.175 174.600 0.073 0.000 1.331 303 S CA -0.872 57.351 58.200 0.039 0.000 1.047 303 S CB 0.254 63.475 63.200 0.036 0.000 0.859 303 S HN 0.660 nan 8.310 nan 0.000 0.514 304 P HA -0.094 nan 4.420 nan 0.000 0.216 304 P C 0.840 178.219 177.300 0.131 0.000 1.153 304 P CA 1.090 64.254 63.100 0.106 0.000 0.848 304 P CB 0.030 31.769 31.700 0.064 0.000 0.787 305 E N -0.214 120.033 120.200 0.078 0.000 2.338 305 E HA -0.037 4.303 4.350 -0.017 0.000 0.197 305 E C 2.017 178.647 176.600 0.051 0.000 1.007 305 E CA 0.904 57.337 56.400 0.055 0.000 0.849 305 E CB -0.550 29.170 29.700 0.033 0.000 0.774 305 E HN 0.276 nan 8.360 nan 0.000 0.506 306 A N 0.394 123.260 122.820 0.076 0.000 1.878 306 A HA -0.064 4.246 4.320 -0.017 0.000 0.213 306 A C 1.962 179.606 177.584 0.099 0.000 1.192 306 A CA 0.477 52.554 52.037 0.067 0.000 0.619 306 A CB -0.633 18.408 19.000 0.069 0.000 0.837 306 A HN 0.242 nan 8.150 nan 0.000 0.446 307 F N 0.857 120.802 119.950 -0.009 0.000 2.171 307 F HA -0.040 4.477 4.527 -0.017 0.000 0.300 307 F C 1.554 177.344 175.800 -0.017 0.000 1.090 307 F CA 1.257 59.253 58.000 -0.007 0.000 1.293 307 F CB -0.157 38.847 39.000 0.008 0.000 1.013 307 F HN 0.101 nan 8.300 nan 0.000 0.486 308 L N -0.073 121.146 121.223 -0.007 0.000 2.610 308 L HA -0.071 4.259 4.340 -0.017 0.000 0.232 308 L C 1.949 178.735 176.870 -0.140 0.000 1.149 308 L CA 0.265 55.036 54.840 -0.115 0.000 0.872 308 L CB -0.581 41.474 42.059 -0.007 0.000 0.992 308 L HN 0.171 nan 8.230 nan 0.000 0.447 309 Q N 0.485 120.214 119.800 -0.118 0.000 2.230 309 Q HA -0.207 4.123 4.340 -0.017 0.000 0.202 309 Q C 2.058 177.966 176.000 -0.154 0.000 0.963 309 Q CA 1.215 56.956 55.803 -0.104 0.000 0.866 309 Q CB 0.096 28.791 28.738 -0.071 0.000 0.931 309 Q HN 0.428 nan 8.270 nan 0.000 0.452 310 E N -1.166 118.901 120.200 -0.223 0.000 2.204 310 E HA -0.165 4.175 4.350 -0.017 0.000 0.194 310 E C 1.434 177.874 176.600 -0.265 0.000 0.989 310 E CA 0.915 57.163 56.400 -0.253 0.000 0.824 310 E CB -0.001 29.500 29.700 -0.332 0.000 0.756 310 E HN 0.413 nan 8.360 nan 0.000 0.477 311 A N 0.229 122.877 122.820 -0.287 0.000 1.935 311 A HA -0.092 4.218 4.320 -0.017 0.000 0.214 311 A C 2.025 179.424 177.584 -0.307 0.000 1.178 311 A CA 0.715 52.568 52.037 -0.307 0.000 0.640 311 A CB -0.227 18.603 19.000 -0.284 0.000 0.825 311 A HN 0.138 nan 8.150 nan 0.000 0.447 312 Q N -0.017 119.652 119.800 -0.219 0.000 2.096 312 Q HA -0.128 4.202 4.340 -0.017 0.000 0.204 312 Q C 2.091 177.997 176.000 -0.157 0.000 0.982 312 Q CA 1.983 57.685 55.803 -0.169 0.000 0.850 312 Q CB -0.679 28.004 28.738 -0.092 0.000 0.901 312 Q HN 0.441 nan 8.270 nan 0.000 0.422 313 V N 0.025 119.855 119.914 -0.139 0.000 2.358 313 V HA -0.227 3.883 4.120 -0.017 0.000 0.246 313 V C 1.941 177.917 176.094 -0.196 0.000 1.047 313 V CA 1.655 63.886 62.300 -0.116 0.000 1.035 313 V CB -0.531 31.234 31.823 -0.097 0.000 0.658 313 V HN 0.439 nan 8.190 nan 0.000 0.452 314 M N -0.566 118.888 119.600 -0.244 0.000 2.700 314 M HA -0.091 4.380 4.480 -0.017 0.000 0.249 314 M C 1.755 177.866 176.300 -0.314 0.000 1.082 314 M CA 1.264 56.406 55.300 -0.262 0.000 1.077 314 M CB -0.326 32.102 32.600 -0.286 0.000 1.477 314 M HN 0.330 nan 8.290 nan 0.000 0.529 315 K N 0.010 120.205 120.400 -0.341 0.000 2.356 315 K HA 0.036 4.346 4.320 -0.017 0.000 0.195 315 K C 1.354 177.938 176.600 -0.027 0.000 1.037 315 K CA 0.514 56.619 56.287 -0.304 0.000 1.014 315 K CB 0.325 32.599 32.500 -0.377 0.000 0.815 315 K HN 0.269 nan 8.250 nan 0.000 0.507 316 K N 0.499 120.865 120.400 -0.058 0.000 2.353 316 K HA 0.200 4.510 4.320 -0.017 0.000 0.195 316 K C -0.174 176.406 176.600 -0.033 0.000 1.031 316 K CA 0.130 56.414 56.287 -0.006 0.000 1.079 316 K CB 0.547 33.057 32.500 0.016 0.000 0.857 316 K HN -0.013 nan 8.250 nan 0.000 0.535 317 L N 1.855 123.051 121.223 -0.045 0.000 2.345 317 L HA 0.386 4.717 4.340 -0.017 0.000 0.274 317 L C -0.661 176.295 176.870 0.143 0.000 0.999 317 L CA -0.541 54.355 54.840 0.093 0.000 0.849 317 L CB 1.424 43.452 42.059 -0.052 0.000 1.220 317 L HN -0.105 nan 8.230 nan 0.000 0.422 318 R N 2.609 123.216 120.500 0.178 0.000 2.412 318 R HA 0.460 4.790 4.340 -0.017 0.000 0.304 318 R C -1.085 175.077 176.300 -0.231 0.000 1.066 318 R CA -0.693 55.417 56.100 0.016 0.000 0.923 318 R CB 1.541 31.888 30.300 0.078 0.000 1.156 318 R HN 0.490 nan 8.270 nan 0.000 0.513 319 H N 1.239 120.061 119.070 -0.414 0.000 2.980 319 H HA 0.148 4.694 4.556 -0.017 0.000 0.367 319 H C 0.050 175.231 175.328 -0.246 0.000 1.206 319 H CA -0.465 55.259 56.048 -0.539 0.000 1.126 319 H CB 1.964 31.122 29.762 -1.007 0.000 1.838 319 H HN 0.360 nan 8.280 nan 0.000 0.552 320 E N 1.314 121.242 120.200 -0.453 0.000 2.160 320 E HA -0.098 4.242 4.350 -0.017 0.000 0.195 320 E C 0.639 177.277 176.600 0.064 0.000 0.991 320 E CA 1.143 57.440 56.400 -0.172 0.000 0.810 320 E CB 0.260 29.800 29.700 -0.267 0.000 0.742 320 E HN 0.306 nan 8.360 nan 0.000 0.466 321 K N 0.125 120.734 120.400 0.349 0.000 2.500 321 K HA 0.206 4.516 4.320 -0.017 0.000 0.206 321 K C -0.567 176.077 176.600 0.073 0.000 1.034 321 K CA -0.170 56.215 56.287 0.164 0.000 1.179 321 K CB 0.315 32.897 32.500 0.136 0.000 0.884 321 K HN 0.023 nan 8.250 nan 0.000 0.493 322 L N 0.321 121.588 121.223 0.073 0.000 2.385 322 L HA 0.294 4.625 4.340 -0.017 0.000 0.273 322 L C -0.356 176.510 176.870 -0.005 0.000 0.990 322 L CA -0.909 53.941 54.840 0.017 0.000 0.821 322 L CB 2.058 44.125 42.059 0.012 0.000 1.279 322 L HN -0.230 nan 8.230 nan 0.000 0.412 323 V N 3.309 123.207 119.914 -0.026 0.000 2.540 323 V HA 0.043 4.154 4.120 -0.017 0.000 0.297 323 V C 0.484 176.529 176.094 -0.081 0.000 1.024 323 V CA -0.058 62.205 62.300 -0.061 0.000 1.105 323 V CB 0.659 32.441 31.823 -0.068 0.000 0.938 323 V HN 0.801 nan 8.190 nan 0.000 0.482 324 Q N 3.465 123.205 119.800 -0.100 0.000 2.259 324 Q HA 0.439 4.769 4.340 -0.017 0.000 0.249 324 Q C -0.768 175.126 176.000 -0.177 0.000 0.914 324 Q CA -0.889 54.870 55.803 -0.072 0.000 0.904 324 Q CB 1.543 30.317 28.738 0.061 0.000 1.213 324 Q HN 0.659 nan 8.270 nan 0.000 0.428 325 L N 3.970 125.146 121.223 -0.078 0.000 2.350 325 L HA 0.116 4.446 4.340 -0.017 0.000 0.275 325 L C -0.587 176.456 176.870 0.288 0.000 1.099 325 L CA 0.360 55.136 54.840 -0.106 0.000 0.808 325 L CB 0.613 42.459 42.059 -0.356 0.000 1.149 325 L HN 0.749 nan 8.230 nan 0.000 0.442 326 Y N 3.323 123.705 120.300 0.136 0.000 2.594 326 Y HA 0.688 5.227 4.550 -0.017 0.000 0.283 326 Y C 0.691 176.667 175.900 0.126 0.000 1.140 326 Y CA -0.027 58.169 58.100 0.161 0.000 1.261 326 Y CB -0.142 38.270 38.460 -0.081 0.000 1.358 326 Y HN 0.645 nan 8.280 nan 0.000 0.513 327 A N -0.494 122.393 122.820 0.112 0.000 2.586 327 A HA 0.604 4.914 4.320 -0.017 0.000 0.291 327 A C -1.319 176.273 177.584 0.012 0.000 1.062 327 A CA -0.108 51.976 52.037 0.078 0.000 0.666 327 A CB 0.514 19.328 19.000 -0.310 0.000 1.281 327 A HN 0.132 nan 8.150 nan 0.000 0.421 328 V N -1.935 118.023 119.914 0.073 0.000 3.204 328 V HA 0.969 5.079 4.120 -0.017 0.000 0.316 328 V C -0.705 175.422 176.094 0.055 0.000 1.160 328 V CA -0.781 61.552 62.300 0.054 0.000 1.044 328 V CB 1.801 33.654 31.823 0.049 0.000 1.136 328 V HN 1.244 nan 8.190 nan 0.000 0.455 329 V N 1.387 121.344 119.914 0.071 0.000 2.629 329 V HA 0.264 4.374 4.120 -0.017 0.000 0.263 329 V C 0.686 176.798 176.094 0.029 0.000 0.959 329 V CA 0.188 62.496 62.300 0.013 0.000 0.869 329 V CB 0.828 32.600 31.823 -0.085 0.000 1.060 329 V HN 0.983 nan 8.190 nan 0.000 0.474 330 S N 1.893 117.612 115.700 0.032 0.000 2.595 330 S HA 0.080 4.540 4.470 -0.017 0.000 0.235 330 S C 0.768 175.375 174.600 0.013 0.000 0.974 330 S CA 0.498 58.723 58.200 0.042 0.000 0.942 330 S CB -0.075 63.149 63.200 0.041 0.000 0.766 330 S HN 0.720 nan 8.310 nan 0.000 0.536 335 Y N 4.901 125.283 120.300 0.136 0.000 2.446 335 Y HA 0.680 5.219 4.550 -0.019 0.000 0.345 335 Y C 0.063 176.018 175.900 0.092 0.000 0.984 335 Y CA -1.416 56.753 58.100 0.115 0.000 1.058 335 Y CB 2.358 40.833 38.460 0.025 0.000 1.220 335 Y HN 0.296 nan 8.280 nan 0.000 0.455 336 I N 3.596 124.276 120.570 0.184 0.000 2.439 336 I HA 0.417 4.577 4.170 -0.017 0.000 0.285 336 I C -1.093 175.015 176.117 -0.016 0.000 1.021 336 I CA -0.896 60.418 61.300 0.023 0.000 1.091 336 I CB 1.631 39.579 38.000 -0.086 0.000 1.242 336 I HN 0.153 nan 8.210 nan 0.000 0.439 337 V N 4.927 124.813 119.914 -0.046 0.000 2.483 337 V HA 0.686 4.796 4.120 -0.017 0.000 0.295 337 V C 0.311 176.332 176.094 -0.122 0.000 1.035 337 V CA -0.285 61.972 62.300 -0.071 0.000 0.896 337 V CB 1.671 33.412 31.823 -0.138 0.000 0.986 337 V HN 0.905 nan 8.190 nan 0.000 0.447 338 T N 0.436 114.875 114.554 -0.192 0.000 2.778 338 T HA 0.582 4.922 4.350 -0.017 0.000 0.293 338 T C -0.506 173.812 174.700 -0.637 0.000 1.144 338 T CA -0.959 60.874 62.100 -0.446 0.000 1.010 338 T CB 1.744 70.447 68.868 -0.274 0.000 1.325 338 T HN 0.780 nan 8.240 nan 0.000 0.515 339 E N 0.156 119.833 120.200 -0.871 0.000 2.408 339 E HA 0.225 4.565 4.350 -0.017 0.000 0.259 339 E C -1.220 175.341 176.600 -0.065 0.000 1.110 339 E CA -0.820 55.315 56.400 -0.441 0.000 0.929 339 E CB 0.289 29.857 29.700 -0.221 0.000 0.971 339 E HN 0.606 nan 8.360 nan 0.000 0.438 340 Y N 2.393 122.674 120.300 -0.033 0.000 2.326 340 Y HA 0.230 4.769 4.550 -0.017 0.000 0.337 340 Y C -0.684 175.199 175.900 -0.029 0.000 1.023 340 Y CA -1.185 56.902 58.100 -0.021 0.000 1.143 340 Y CB 1.040 39.518 38.460 0.030 0.000 1.183 340 Y HN 0.432 nan 8.280 nan 0.000 0.485 341 M N 6.237 125.486 119.600 -0.585 0.000 2.080 341 M HA 0.132 4.602 4.480 -0.017 0.000 0.350 341 M C 1.173 176.965 176.300 -0.846 0.000 1.143 341 M CA -0.150 54.837 55.300 -0.521 0.000 1.064 341 M CB 0.731 33.129 32.600 -0.335 0.000 1.429 341 M HN 0.866 nan 8.290 nan 0.000 0.418 342 S N 1.799 117.087 115.700 -0.687 0.000 2.488 342 S HA -0.088 4.372 4.470 -0.017 0.000 0.246 342 S C 0.895 175.325 174.600 -0.284 0.000 0.992 342 S CA 0.999 58.918 58.200 -0.469 0.000 0.963 342 S CB -0.086 63.072 63.200 -0.070 0.000 0.754 342 S HN 0.551 nan 8.310 nan 0.000 0.519 343 K N 1.555 121.759 120.400 -0.326 0.000 2.618 343 K HA 0.388 4.698 4.320 -0.017 0.000 0.207 343 K C 1.190 177.644 176.600 -0.244 0.000 1.058 343 K CA 0.289 56.412 56.287 -0.274 0.000 1.086 343 K CB 0.014 32.223 32.500 -0.485 0.000 0.827 343 K HN 0.431 nan 8.250 nan 0.000 0.481 344 G N 1.930 110.593 108.800 -0.229 0.000 2.633 344 G HA2 -0.341 3.609 3.960 -0.017 0.000 0.263 344 G HA3 -0.341 3.609 3.960 -0.017 0.000 0.263 344 G C 0.100 174.918 174.900 -0.137 0.000 1.310 344 G CA 0.088 45.091 45.100 -0.163 0.000 0.914 344 G HN 0.399 nan 8.290 nan 0.000 0.569 345 S N -1.095 114.572 115.700 -0.055 0.000 2.617 345 S HA 0.475 4.935 4.470 -0.017 0.000 0.259 345 S C 1.713 176.344 174.600 0.052 0.000 1.301 345 S CA 0.053 58.261 58.200 0.013 0.000 0.984 345 S CB 1.331 64.586 63.200 0.092 0.000 0.954 345 S HN 1.000 nan 8.310 nan 0.000 0.572 346 L N 0.072 121.341 121.223 0.077 0.000 2.093 346 L HA -0.016 4.314 4.340 -0.017 0.000 0.208 346 L C 2.425 179.401 176.870 0.177 0.000 1.085 346 L CA 0.939 55.864 54.840 0.142 0.000 0.755 346 L CB -0.401 41.722 42.059 0.107 0.000 0.904 346 L HN 0.730 nan 8.230 nan 0.000 0.435 347 L N -0.343 120.956 121.223 0.127 0.000 1.970 347 L HA -0.306 4.024 4.340 -0.017 0.000 0.212 347 L C 2.285 179.229 176.870 0.123 0.000 1.071 347 L CA 1.807 56.717 54.840 0.117 0.000 0.751 347 L CB -0.540 41.577 42.059 0.097 0.000 0.889 347 L HN 0.365 nan 8.230 nan 0.000 0.432 348 D N -0.600 119.874 120.400 0.122 0.000 2.123 348 D HA -0.247 4.383 4.640 -0.017 0.000 0.196 348 D C 1.913 178.317 176.300 0.175 0.000 0.992 348 D CA 1.244 55.315 54.000 0.117 0.000 0.833 348 D CB -0.337 40.516 40.800 0.090 0.000 0.954 348 D HN 0.225 nan 8.370 nan 0.000 0.455 349 F N 1.404 121.364 119.950 0.017 0.000 2.102 349 F HA -0.098 4.419 4.527 -0.016 0.000 0.298 349 F C 2.229 178.048 175.800 0.031 0.000 1.105 349 F CA 0.984 58.996 58.000 0.020 0.000 1.239 349 F CB -0.433 38.575 39.000 0.013 0.000 0.991 349 F HN -0.125 nan 8.300 nan 0.000 0.474 350 L N -0.350 120.922 121.223 0.081 0.000 2.093 350 L HA -0.189 4.141 4.340 -0.017 0.000 0.208 350 L C 2.148 178.998 176.870 -0.033 0.000 1.085 350 L CA 1.411 56.235 54.840 -0.027 0.000 0.755 350 L CB -0.594 41.490 42.059 0.042 0.000 0.904 350 L HN 0.019 nan 8.230 nan 0.000 0.435 351 K N 0.023 120.433 120.400 0.017 0.000 2.400 351 K HA 0.089 4.399 4.320 -0.017 0.000 0.194 351 K C 1.235 177.838 176.600 0.005 0.000 1.033 351 K CA 0.175 56.471 56.287 0.015 0.000 1.021 351 K CB 0.074 32.599 32.500 0.041 0.000 0.808 351 K HN 0.292 nan 8.250 nan 0.000 0.505 352 G N 1.695 110.496 108.800 0.001 0.000 2.553 352 G HA2 -0.086 3.864 3.960 -0.017 0.000 0.278 352 G HA3 -0.086 3.864 3.960 -0.017 0.000 0.278 352 G C 0.302 175.191 174.900 -0.018 0.000 1.349 352 G CA -0.358 44.747 45.100 0.008 0.000 1.037 352 G HN 0.337 nan 8.290 nan 0.000 0.508 353 E N -1.250 118.958 120.200 0.013 0.000 2.512 353 E HA 0.027 4.367 4.350 -0.017 0.000 0.195 353 E C 1.750 178.408 176.600 0.096 0.000 1.083 353 E CA 0.152 56.578 56.400 0.043 0.000 0.873 353 E CB 0.060 29.811 29.700 0.085 0.000 0.897 353 E HN 0.295 nan 8.360 nan 0.000 0.514 354 M N 0.990 120.573 119.600 -0.028 0.000 2.466 354 M HA 0.246 4.716 4.480 -0.017 0.000 0.265 354 M C 1.997 178.213 176.300 -0.139 0.000 1.122 354 M CA 1.211 56.454 55.300 -0.095 0.000 1.157 354 M CB -0.231 32.068 32.600 -0.503 0.000 1.352 354 M HN 0.205 nan 8.290 nan 0.000 0.464 355 G N 0.770 109.451 108.800 -0.199 0.000 2.499 355 G HA2 -0.270 3.680 3.960 -0.017 0.000 0.221 355 G HA3 -0.270 3.680 3.960 -0.017 0.000 0.221 355 G C 1.415 176.237 174.900 -0.131 0.000 1.109 355 G CA 1.374 46.377 45.100 -0.162 0.000 0.749 355 G HN 0.678 nan 8.290 nan 0.000 0.568 356 K N -1.114 119.177 120.400 -0.182 0.000 2.365 356 K HA 0.135 4.445 4.320 -0.017 0.000 0.197 356 K C 1.582 177.960 176.600 -0.370 0.000 1.042 356 K CA 0.453 56.560 56.287 -0.301 0.000 0.987 356 K CB -0.165 32.076 32.500 -0.431 0.000 0.779 356 K HN 0.329 nan 8.250 nan 0.000 0.484 357 Y N 1.692 121.948 120.300 -0.074 0.000 2.510 357 Y HA 0.245 4.785 4.550 -0.017 0.000 0.273 357 Y C 0.651 176.521 175.900 -0.051 0.000 1.119 357 Y CA -0.385 57.681 58.100 -0.056 0.000 1.286 357 Y CB 0.183 38.607 38.460 -0.060 0.000 1.061 357 Y HN -0.129 nan 8.280 nan 0.000 0.542 358 L N 1.869 123.117 121.223 0.042 0.000 2.410 358 L HA 0.203 4.534 4.340 -0.017 0.000 0.273 358 L C 0.355 177.239 176.870 0.024 0.000 1.152 358 L CA -0.041 54.810 54.840 0.019 0.000 0.855 358 L CB 0.366 42.407 42.059 -0.029 0.000 1.129 358 L HN 0.028 nan 8.230 nan 0.000 0.463 359 R N 1.522 122.048 120.500 0.043 0.000 2.960 359 R HA 0.307 4.637 4.340 -0.017 0.000 0.249 359 R C 0.714 177.047 176.300 0.055 0.000 1.192 359 R CA -1.026 55.113 56.100 0.066 0.000 1.035 359 R CB 0.680 31.040 30.300 0.101 0.000 1.234 359 R HN 0.372 nan 8.270 nan 0.000 0.493 360 L N 2.289 123.562 121.223 0.083 0.000 2.021 360 L HA -0.151 4.179 4.340 -0.017 0.000 0.215 360 L C -0.963 175.939 176.870 0.054 0.000 1.074 360 L CA 2.322 57.187 54.840 0.041 0.000 0.760 360 L CB -1.198 40.870 42.059 0.015 0.000 0.889 360 L HN 0.502 nan 8.230 nan 0.000 0.433 361 P HA -0.196 nan 4.420 nan 0.000 0.215 361 P C 1.393 178.695 177.300 0.003 0.000 1.157 361 P CA 1.427 64.422 63.100 -0.174 0.000 0.874 361 P CB -0.006 31.437 31.700 -0.429 0.000 0.790 362 Q N -1.162 118.640 119.800 0.004 0.000 2.291 362 Q HA -0.028 4.302 4.340 -0.017 0.000 0.205 362 Q C 1.998 178.035 176.000 0.061 0.000 0.970 362 Q CA 1.051 56.879 55.803 0.042 0.000 0.876 362 Q CB -0.805 27.963 28.738 0.050 0.000 0.935 362 Q HN 0.288 nan 8.270 nan 0.000 0.455 363 L N -1.223 120.028 121.223 0.047 0.000 2.249 363 L HA -0.010 4.320 4.340 -0.017 0.000 0.207 363 L C 1.787 178.670 176.870 0.021 0.000 1.090 363 L CA 0.280 55.142 54.840 0.036 0.000 0.802 363 L CB -0.075 41.991 42.059 0.010 0.000 0.947 363 L HN 0.059 nan 8.230 nan 0.000 0.453 364 V N -0.187 119.742 119.914 0.025 0.000 2.591 364 V HA -0.222 3.888 4.120 -0.017 0.000 0.249 364 V C 2.172 178.299 176.094 0.056 0.000 1.053 364 V CA 1.755 64.045 62.300 -0.017 0.000 1.068 364 V CB -0.377 31.400 31.823 -0.077 0.000 0.689 364 V HN 0.434 nan 8.190 nan 0.000 0.462 365 D N 0.370 120.823 120.400 0.088 0.000 2.144 365 D HA -0.198 4.432 4.640 -0.017 0.000 0.199 365 D C 2.099 178.451 176.300 0.086 0.000 0.984 365 D CA 1.762 55.814 54.000 0.088 0.000 0.834 365 D CB -0.118 40.729 40.800 0.077 0.000 0.955 365 D HN 0.384 nan 8.370 nan 0.000 0.465 366 M N -0.188 119.464 119.600 0.086 0.000 2.200 366 M HA 0.038 4.508 4.480 -0.017 0.000 0.265 366 M C 2.398 178.769 176.300 0.118 0.000 1.066 366 M CA 1.167 56.523 55.300 0.093 0.000 1.127 366 M CB -0.169 32.490 32.600 0.098 0.000 1.379 366 M HN 0.063 nan 8.290 nan 0.000 0.420 367 A N 0.796 123.686 122.820 0.116 0.000 1.908 367 A HA -0.083 4.227 4.320 -0.017 0.000 0.218 367 A C 2.393 180.183 177.584 0.344 0.000 1.181 367 A CA 2.051 54.208 52.037 0.199 0.000 0.627 367 A CB -0.941 18.119 19.000 0.100 0.000 0.818 367 A HN 0.486 nan 8.150 nan 0.000 0.445 368 A N -0.863 122.082 122.820 0.208 0.000 1.930 368 A HA -0.186 4.124 4.320 -0.017 0.000 0.217 368 A C 2.118 179.778 177.584 0.127 0.000 1.175 368 A CA 1.613 53.749 52.037 0.165 0.000 0.627 368 A CB -0.523 18.541 19.000 0.107 0.000 0.815 368 A HN 0.665 nan 8.150 nan 0.000 0.443 369 Q N -0.559 119.310 119.800 0.115 0.000 2.079 369 Q HA -0.070 4.260 4.340 -0.017 0.000 0.200 369 Q C 1.992 178.037 176.000 0.076 0.000 0.974 369 Q CA 1.455 57.311 55.803 0.088 0.000 0.840 369 Q CB -0.294 28.489 28.738 0.076 0.000 0.898 369 Q HN 0.737 nan 8.270 nan 0.000 0.430 370 I N 0.608 121.251 120.570 0.121 0.000 2.286 370 I HA -0.255 3.905 4.170 -0.017 0.000 0.248 370 I C 2.363 178.481 176.117 0.001 0.000 1.115 370 I CA 0.875 62.244 61.300 0.114 0.000 1.392 370 I CB -0.342 37.816 38.000 0.263 0.000 1.065 370 I HN 0.154 nan 8.210 nan 0.000 0.418 371 A N -0.414 122.419 122.820 0.022 0.000 1.972 371 A HA -0.216 4.094 4.320 -0.017 0.000 0.219 371 A C 2.477 179.954 177.584 -0.177 0.000 1.169 371 A CA 2.097 53.998 52.037 -0.226 0.000 0.635 371 A CB -0.632 18.275 19.000 -0.155 0.000 0.810 371 A HN 0.387 nan 8.150 nan 0.000 0.446 372 S N -0.693 114.967 115.700 -0.068 0.000 2.371 372 S HA 0.011 4.471 4.470 -0.017 0.000 0.224 372 S C 2.011 176.480 174.600 -0.217 0.000 1.029 372 S CA 1.509 59.683 58.200 -0.043 0.000 0.978 372 S CB -0.544 62.700 63.200 0.074 0.000 0.833 372 S HN 0.664 nan 8.310 nan 0.000 0.466 373 G N 1.057 109.691 108.800 -0.277 0.000 2.422 373 G HA2 -0.102 3.848 3.960 -0.017 0.000 0.218 373 G HA3 -0.102 3.848 3.960 -0.017 0.000 0.218 373 G C 1.375 176.059 174.900 -0.360 0.000 1.140 373 G CA 0.622 45.438 45.100 -0.472 0.000 0.775 373 G HN 0.421 nan 8.290 nan 0.000 0.545 374 M N 0.962 120.290 119.600 -0.454 0.000 2.419 374 M HA 0.227 4.697 4.480 -0.017 0.000 0.264 374 M C 2.796 178.805 176.300 -0.486 0.000 1.082 374 M CA 0.671 55.529 55.300 -0.737 0.000 1.119 374 M CB -0.701 30.819 32.600 -1.799 0.000 1.398 374 M HN 0.301 nan 8.290 nan 0.000 0.453 375 A N -1.010 121.668 122.820 -0.237 0.000 1.968 375 A HA -0.168 4.142 4.320 -0.017 0.000 0.217 375 A C 2.067 179.673 177.584 0.036 0.000 1.169 375 A CA 0.873 52.926 52.037 0.026 0.000 0.638 375 A CB -0.810 18.233 19.000 0.072 0.000 0.812 375 A HN 0.468 nan 8.150 nan 0.000 0.446 376 Y N 0.652 120.835 120.300 -0.195 0.000 2.184 376 Y HA -0.132 4.409 4.550 -0.015 0.000 0.290 376 Y C 2.234 178.082 175.900 -0.086 0.000 1.129 376 Y CA 1.762 59.776 58.100 -0.143 0.000 1.144 376 Y CB -0.449 37.801 38.460 -0.351 0.000 0.995 376 Y HN 0.045 nan 8.280 nan 0.000 0.513 377 V N 0.948 120.766 119.914 -0.160 0.000 2.255 377 V HA -0.347 3.763 4.120 -0.017 0.000 0.247 377 V C 2.383 178.440 176.094 -0.063 0.000 1.051 377 V CA 2.356 64.555 62.300 -0.168 0.000 1.018 377 V CB -0.834 30.943 31.823 -0.077 0.000 0.641 377 V HN 0.492 nan 8.190 nan 0.000 0.445 378 E N 0.099 120.311 120.200 0.021 0.000 2.049 378 E HA -0.287 4.053 4.350 -0.017 0.000 0.198 378 E C 2.484 179.112 176.600 0.047 0.000 1.007 378 E CA 1.834 58.301 56.400 0.112 0.000 0.809 378 E CB -0.123 29.708 29.700 0.218 0.000 0.749 378 E HN 0.506 nan 8.360 nan 0.000 0.450 379 R N -0.546 119.957 120.500 0.004 0.000 2.105 379 R HA -0.103 4.227 4.340 -0.017 0.000 0.239 379 R C 2.194 178.466 176.300 -0.047 0.000 1.135 379 R CA 1.361 57.455 56.100 -0.009 0.000 0.967 379 R CB -0.165 30.137 30.300 0.004 0.000 0.861 379 R HN 0.310 nan 8.270 nan 0.000 0.442 380 M N 0.334 119.849 119.600 -0.142 0.000 2.686 380 M HA -0.029 4.441 4.480 -0.017 0.000 0.246 380 M C 0.085 176.472 176.300 0.146 0.000 1.096 380 M CA 0.788 56.043 55.300 -0.075 0.000 1.076 380 M CB -1.074 31.341 32.600 -0.308 0.000 1.504 380 M HN 0.295 nan 8.290 nan 0.000 0.524 381 N N -0.811 117.940 118.700 0.085 0.000 2.741 381 N HA -0.234 4.496 4.740 -0.017 0.000 0.250 381 N C -0.966 174.572 175.510 0.046 0.000 1.115 381 N CA 0.266 53.348 53.050 0.054 0.000 0.724 381 N CB -0.955 37.527 38.487 -0.009 0.000 1.090 381 N HN 0.288 nan 8.380 nan 0.000 0.558 382 Y N -0.086 120.190 120.300 -0.040 0.000 2.596 382 Y HA 0.642 5.182 4.550 -0.017 0.000 0.326 382 Y C 0.612 176.526 175.900 0.024 0.000 1.167 382 Y CA -0.716 57.369 58.100 -0.024 0.000 1.246 382 Y CB 1.181 39.607 38.460 -0.057 0.000 1.347 382 Y HN -0.076 nan 8.280 nan 0.000 0.515 383 V N -1.588 118.458 119.914 0.220 0.000 2.760 383 V HA 0.350 4.460 4.120 -0.017 0.000 0.309 383 V C 0.053 176.263 176.094 0.193 0.000 1.077 383 V CA -0.665 61.756 62.300 0.200 0.000 0.910 383 V CB 1.695 33.623 31.823 0.176 0.000 1.008 383 V HN 0.986 nan 8.190 nan 0.000 0.424 384 H N 4.055 123.188 119.070 0.104 0.000 2.384 384 H HA 0.181 4.730 4.556 -0.011 0.000 0.300 384 H C 1.640 176.991 175.328 0.038 0.000 1.057 384 H CA 2.100 58.180 56.048 0.053 0.000 1.370 384 H CB 0.400 30.186 29.762 0.040 0.000 1.417 384 H HN 0.921 nan 8.280 nan 0.000 0.527 385 R N -1.051 119.660 120.500 0.351 0.000 3.769 385 R HA -0.194 4.136 4.340 -0.017 0.000 0.443 385 R C -0.264 176.215 176.300 0.300 0.000 0.647 385 R CA 1.571 57.833 56.100 0.270 0.000 1.563 385 R CB -1.510 28.762 30.300 -0.046 0.000 2.174 385 R HN 0.342 nan 8.270 nan 0.000 0.403 386 D N 0.303 120.955 120.400 0.419 0.000 2.952 386 D HA 0.182 4.812 4.640 -0.017 0.000 0.373 386 D C -1.198 175.017 176.300 -0.142 0.000 1.360 386 D CA -0.441 53.661 54.000 0.169 0.000 0.788 386 D CB 0.489 41.359 40.800 0.118 0.000 1.192 386 D HN 0.067 nan 8.370 nan 0.000 0.462 387 L N 2.636 123.696 121.223 -0.273 0.000 2.456 387 L HA 0.412 4.742 4.340 -0.017 0.000 0.277 387 L C -0.120 176.681 176.870 -0.115 0.000 1.124 387 L CA 0.604 55.220 54.840 -0.373 0.000 0.880 387 L CB -0.336 41.646 42.059 -0.129 0.000 1.192 387 L HN 0.281 nan 8.230 nan 0.000 0.463 388 R N 3.566 123.942 120.500 -0.206 0.000 2.712 388 R HA 0.668 4.998 4.340 -0.017 0.000 0.272 388 R C 0.205 176.404 176.300 -0.169 0.000 1.032 388 R CA -0.396 55.554 56.100 -0.249 0.000 0.874 388 R CB 0.494 30.282 30.300 -0.854 0.000 1.256 388 R HN 0.310 nan 8.270 nan 0.000 0.468 389 A N 0.872 123.651 122.820 -0.068 0.000 2.032 389 A HA -0.139 4.171 4.320 -0.017 0.000 0.221 389 A C 2.063 179.633 177.584 -0.023 0.000 1.165 389 A CA 2.163 54.203 52.037 0.003 0.000 0.645 389 A CB -0.833 18.223 19.000 0.092 0.000 0.807 389 A HN 0.826 nan 8.150 nan 0.000 0.453 390 A N -0.326 122.419 122.820 -0.125 0.000 2.066 390 A HA -0.070 4.240 4.320 -0.017 0.000 0.218 390 A C 1.325 178.917 177.584 0.013 0.000 1.157 390 A CA 1.172 53.177 52.037 -0.052 0.000 0.670 390 A CB -0.484 18.413 19.000 -0.172 0.000 0.804 390 A HN 0.701 nan 8.150 nan 0.000 0.453 391 N N -0.074 118.567 118.700 -0.098 0.000 2.458 391 N HA 0.278 5.008 4.740 -0.017 0.000 0.274 391 N C -1.281 174.262 175.510 0.055 0.000 1.242 391 N CA -0.189 52.845 53.050 -0.028 0.000 0.904 391 N CB 0.766 39.173 38.487 -0.132 0.000 1.206 391 N HN 0.155 nan 8.380 nan 0.000 0.510 392 I N 1.976 122.584 120.570 0.063 0.000 2.476 392 I HA 0.270 4.430 4.170 -0.017 0.000 0.281 392 I C -0.436 175.700 176.117 0.031 0.000 1.040 392 I CA -0.482 60.843 61.300 0.042 0.000 1.094 392 I CB 1.302 39.319 38.000 0.029 0.000 1.219 392 I HN 0.011 nan 8.210 nan 0.000 0.450 393 L N 6.041 127.267 121.223 0.005 0.000 2.439 393 L HA 0.533 4.863 4.340 -0.017 0.000 0.261 393 L C 0.099 176.894 176.870 -0.125 0.000 1.153 393 L CA -0.347 54.453 54.840 -0.066 0.000 0.808 393 L CB 1.797 43.801 42.059 -0.090 0.000 1.126 393 L HN 0.177 nan 8.230 nan 0.000 0.460 394 V N 0.976 120.754 119.914 -0.225 0.000 2.656 394 V HA 0.794 4.904 4.120 -0.017 0.000 0.307 394 V C 0.456 176.337 176.094 -0.356 0.000 1.051 394 V CA -0.495 61.605 62.300 -0.334 0.000 0.893 394 V CB 1.688 33.130 31.823 -0.635 0.000 0.999 394 V HN 0.978 nan 8.190 nan 0.000 0.426 395 G N 1.999 110.629 108.800 -0.282 0.000 3.212 395 G HA2 0.593 4.543 3.960 -0.017 0.000 0.188 395 G HA3 0.593 4.543 3.960 -0.017 0.000 0.188 395 G C -0.801 173.988 174.900 -0.186 0.000 1.254 395 G CA -0.390 44.574 45.100 -0.227 0.000 0.957 395 G HN 0.554 nan 8.290 nan 0.000 0.596 396 E N 0.339 120.480 120.200 -0.098 0.000 2.390 396 E HA 0.239 4.579 4.350 -0.017 0.000 0.261 396 E C 0.567 177.150 176.600 -0.029 0.000 1.076 396 E CA 0.027 56.398 56.400 -0.048 0.000 0.905 396 E CB 0.390 30.084 29.700 -0.012 0.000 0.984 396 E HN 0.476 nan 8.360 nan 0.000 0.427 397 N N 3.284 121.986 118.700 0.003 0.000 2.696 397 N HA -0.250 4.480 4.740 -0.017 0.000 0.256 397 N C -0.655 174.870 175.510 0.025 0.000 1.031 397 N CA 0.949 54.012 53.050 0.022 0.000 0.730 397 N CB -1.134 37.362 38.487 0.015 0.000 0.894 397 N HN 0.696 nan 8.380 nan 0.000 0.544 398 L N -2.280 118.970 121.223 0.045 0.000 3.851 398 L HA -0.298 4.032 4.340 -0.017 0.000 0.438 398 L C 0.175 177.049 176.870 0.008 0.000 1.171 398 L CA 0.467 55.344 54.840 0.061 0.000 0.895 398 L CB -1.732 40.397 42.059 0.118 0.000 1.800 398 L HN 0.140 nan 8.230 nan 0.000 0.960 399 V N -0.440 119.448 119.914 -0.043 0.000 2.583 399 V HA 0.251 4.361 4.120 -0.017 0.000 0.287 399 V C 0.671 176.726 176.094 -0.066 0.000 1.051 399 V CA -0.092 62.184 62.300 -0.039 0.000 1.010 399 V CB 1.569 33.365 31.823 -0.045 0.000 0.988 399 V HN 0.440 nan 8.190 nan 0.000 0.478 400 C N 4.763 124.047 119.300 -0.027 0.000 2.712 400 C HA 0.766 5.216 4.460 -0.017 0.000 0.308 400 C C -0.221 174.765 174.990 -0.007 0.000 1.201 400 C CA -1.302 57.701 59.018 -0.025 0.000 1.554 400 C CB 1.682 29.430 27.740 0.013 0.000 2.117 400 C HN 0.925 nan 8.230 nan 0.000 0.480 401 K N 1.154 121.546 120.400 -0.014 0.000 2.523 401 K HA 0.596 4.906 4.320 -0.017 0.000 0.257 401 K C -1.129 175.476 176.600 0.008 0.000 0.932 401 K CA -0.488 55.798 56.287 -0.002 0.000 0.812 401 K CB 1.795 34.286 32.500 -0.015 0.000 1.326 401 K HN 0.431 nan 8.250 nan 0.000 0.433 402 V N 2.289 122.212 119.914 0.016 0.000 2.740 402 V HA 0.511 4.621 4.120 -0.017 0.000 0.303 402 V C 0.356 176.490 176.094 0.066 0.000 1.054 402 V CA 0.411 62.738 62.300 0.044 0.000 1.106 402 V CB 0.875 32.726 31.823 0.047 0.000 0.957 402 V HN 0.998 nan 8.190 nan 0.000 0.486 403 A N 3.384 126.278 122.820 0.123 0.000 4.208 403 A HA 0.862 5.172 4.320 -0.017 0.000 0.243 403 A C -0.967 176.698 177.584 0.135 0.000 0.946 403 A CA -0.370 51.731 52.037 0.107 0.000 0.652 403 A CB 1.470 20.543 19.000 0.122 0.000 1.617 403 A HN 0.706 nan 8.150 nan 0.000 0.824 404 D N -2.124 118.363 120.400 0.146 0.000 2.884 404 D HA 0.467 5.097 4.640 -0.017 0.000 0.255 404 D C -2.215 174.222 176.300 0.229 0.000 1.142 404 D CA 0.221 54.241 54.000 0.032 0.000 0.726 404 D CB 1.454 42.185 40.800 -0.116 0.000 1.436 404 D HN 1.017 nan 8.370 nan 0.000 0.441 405 F N -0.454 119.473 119.950 -0.037 0.000 3.764 405 F HA 0.552 5.069 4.527 -0.017 0.000 0.411 405 F C -0.233 175.566 175.800 -0.000 0.000 1.073 405 F CA -0.121 57.867 58.000 -0.020 0.000 1.540 405 F CB 0.646 39.639 39.000 -0.011 0.000 2.372 405 F HN 0.672 nan 8.300 nan 0.000 0.816 426 I N -1.132 119.559 120.570 0.201 0.000 2.546 426 I HA -0.006 4.154 4.170 -0.017 0.000 0.255 426 I C 1.567 177.766 176.117 0.137 0.000 1.163 426 I CA 1.166 62.534 61.300 0.115 0.000 1.457 426 I CB -0.069 37.941 38.000 0.015 0.000 1.092 426 I HN -0.058 nan 8.210 nan 0.000 0.434 427 K N -0.233 120.274 120.400 0.178 0.000 2.515 427 K HA -0.089 4.221 4.320 -0.017 0.000 0.196 427 K C 1.069 177.713 176.600 0.073 0.000 1.038 427 K CA 0.840 57.187 56.287 0.100 0.000 0.967 427 K CB -0.112 32.360 32.500 -0.047 0.000 0.780 427 K HN 0.573 nan 8.250 nan 0.000 0.483 428 W N 0.385 121.822 121.300 0.228 0.000 2.741 428 W HA 0.124 4.775 4.660 -0.015 0.000 0.317 428 W C -0.141 176.558 176.519 0.299 0.000 1.029 428 W CA -0.087 57.412 57.345 0.257 0.000 1.511 428 W CB 0.737 30.300 29.460 0.172 0.000 1.025 428 W HN -0.252 nan 8.180 nan 0.000 0.554 429 T N 1.626 116.392 114.554 0.353 0.000 2.837 429 T HA 0.532 4.872 4.350 -0.017 0.000 0.285 429 T C 0.283 174.790 174.700 -0.322 0.000 0.984 429 T CA -0.254 61.911 62.100 0.108 0.000 1.049 429 T CB 2.099 71.005 68.868 0.063 0.000 0.947 429 T HN -0.018 nan 8.240 nan 0.000 0.472 430 A N 5.174 127.628 122.820 -0.611 0.000 2.477 430 A HA 0.373 4.683 4.320 -0.017 0.000 0.246 430 A C -1.128 175.916 177.584 -0.900 0.000 1.078 430 A CA -1.150 50.085 52.037 -1.337 0.000 0.770 430 A CB -0.197 18.399 19.000 -0.672 0.000 1.011 430 A HN 0.543 nan 8.150 nan 0.000 0.494 431 P HA -0.317 nan 4.420 nan 0.000 0.218 431 P C 1.510 178.569 177.300 -0.402 0.000 1.165 431 P CA 2.129 64.896 63.100 -0.555 0.000 0.922 431 P CB 0.037 31.467 31.700 -0.451 0.000 0.794 432 E N -0.171 119.854 120.200 -0.292 0.000 2.118 432 E HA -0.218 4.122 4.350 -0.017 0.000 0.195 432 E C 1.897 178.345 176.600 -0.254 0.000 0.992 432 E CA 1.884 58.223 56.400 -0.103 0.000 0.804 432 E CB -1.172 28.499 29.700 -0.048 0.000 0.741 432 E HN 0.201 nan 8.360 nan 0.000 0.458 433 A N 2.186 124.717 122.820 -0.482 0.000 1.832 433 A HA 0.109 4.419 4.320 -0.017 0.000 0.214 433 A C 2.586 179.749 177.584 -0.703 0.000 1.200 433 A CA 2.277 53.780 52.037 -0.890 0.000 0.610 433 A CB -0.977 17.313 19.000 -1.182 0.000 0.842 433 A HN 0.419 nan 8.150 nan 0.000 0.444 434 A N -1.487 121.039 122.820 -0.489 0.000 2.015 434 A HA 0.076 4.386 4.320 -0.017 0.000 0.219 434 A C 1.982 179.379 177.584 -0.312 0.000 1.163 434 A CA 1.612 53.475 52.037 -0.289 0.000 0.646 434 A CB -0.340 18.523 19.000 -0.228 0.000 0.806 434 A HN 0.393 nan 8.150 nan 0.000 0.448 435 L N -2.645 118.291 121.223 -0.479 0.000 2.202 435 L HA 0.139 4.469 4.340 -0.017 0.000 0.205 435 L C 1.099 177.460 176.870 -0.849 0.000 1.083 435 L CA 1.572 55.956 54.840 -0.759 0.000 0.790 435 L CB -0.630 40.743 42.059 -1.142 0.000 0.942 435 L HN 0.549 nan 8.230 nan 0.000 0.452 436 Y N -1.679 118.551 120.300 -0.117 0.000 2.626 436 Y HA 0.512 5.050 4.550 -0.019 0.000 0.248 436 Y C 1.615 177.489 175.900 -0.043 0.000 1.147 436 Y CA -0.123 57.934 58.100 -0.071 0.000 1.219 436 Y CB -0.044 38.373 38.460 -0.072 0.000 1.279 436 Y HN 0.094 nan 8.280 nan 0.000 0.541 437 G N 1.325 110.133 108.800 0.013 0.000 2.155 437 G HA2 -0.362 3.588 3.960 -0.017 0.000 0.257 437 G HA3 -0.362 3.588 3.960 -0.017 0.000 0.257 437 G C 0.453 175.440 174.900 0.145 0.000 0.983 437 G CA -0.112 45.075 45.100 0.146 0.000 0.676 437 G HN 0.387 nan 8.290 nan 0.000 0.528 438 R N -0.009 120.478 120.500 -0.022 0.000 3.247 438 R HA 0.363 4.693 4.340 -0.017 0.000 0.212 438 R C -0.415 175.841 176.300 -0.073 0.000 1.604 438 R CA -0.108 55.996 56.100 0.006 0.000 1.279 438 R CB -0.354 29.951 30.300 0.009 0.000 1.277 438 R HN 0.241 nan 8.270 nan 0.000 0.669 439 F N 0.822 120.792 119.950 0.034 0.000 2.411 439 F HA 0.223 4.746 4.527 -0.006 0.000 0.350 439 F C 1.279 177.110 175.800 0.051 0.000 1.114 439 F CA -0.142 57.885 58.000 0.044 0.000 1.135 439 F CB 1.317 40.345 39.000 0.046 0.000 1.120 439 F HN 0.288 nan 8.300 nan 0.000 0.495 440 T N -0.226 114.460 114.554 0.220 0.000 2.669 440 T HA 0.369 4.709 4.350 -0.017 0.000 0.283 440 T C 0.357 175.174 174.700 0.194 0.000 1.019 440 T CA -0.627 61.571 62.100 0.164 0.000 1.039 440 T CB 1.040 69.969 68.868 0.101 0.000 1.374 440 T HN 0.347 nan 8.240 nan 0.000 0.523 441 I N 0.363 121.035 120.570 0.170 0.000 3.059 441 I HA 0.209 4.369 4.170 -0.017 0.000 0.270 441 I C 1.770 177.995 176.117 0.178 0.000 1.238 441 I CA 1.005 62.439 61.300 0.224 0.000 1.478 441 I CB -0.497 37.633 38.000 0.216 0.000 1.097 441 I HN 0.441 nan 8.210 nan 0.000 0.455 442 K N 0.200 120.668 120.400 0.112 0.000 2.296 442 K HA 0.078 4.388 4.320 -0.017 0.000 0.200 442 K C 2.222 178.910 176.600 0.146 0.000 1.048 442 K CA 1.173 57.502 56.287 0.071 0.000 0.966 442 K CB -0.389 32.141 32.500 0.050 0.000 0.754 442 K HN 0.519 nan 8.250 nan 0.000 0.466 443 S N 0.460 116.262 115.700 0.170 0.000 2.470 443 S HA -0.052 4.408 4.470 -0.017 0.000 0.225 443 S C 1.268 176.059 174.600 0.318 0.000 1.006 443 S CA 0.698 59.011 58.200 0.188 0.000 0.934 443 S CB 0.055 63.304 63.200 0.080 0.000 0.778 443 S HN 0.069 nan 8.310 nan 0.000 0.517 444 D N 1.721 122.322 120.400 0.334 0.000 2.194 444 D HA 0.056 4.686 4.640 -0.017 0.000 0.204 444 D C 2.017 178.601 176.300 0.473 0.000 0.964 444 D CA 0.617 54.875 54.000 0.430 0.000 0.846 444 D CB -0.445 40.645 40.800 0.484 0.000 0.962 444 D HN 0.300 nan 8.370 nan 0.000 0.490 445 V N 0.934 120.993 119.914 0.241 0.000 2.469 445 V HA -0.204 3.906 4.120 -0.017 0.000 0.251 445 V C 2.088 178.351 176.094 0.283 0.000 1.064 445 V CA 1.169 63.476 62.300 0.012 0.000 1.066 445 V CB -0.414 31.278 31.823 -0.218 0.000 0.667 445 V HN 0.420 nan 8.190 nan 0.000 0.461 446 W N 1.044 122.468 121.300 0.207 0.000 2.355 446 W HA -0.180 4.471 4.660 -0.016 0.000 0.309 446 W C 2.472 179.238 176.519 0.412 0.000 1.206 446 W CA 1.978 59.519 57.345 0.326 0.000 1.284 446 W CB -0.471 29.132 29.460 0.238 0.000 1.145 446 W HN 0.336 nan 8.180 nan 0.000 0.502 447 S N 0.684 116.788 115.700 0.674 0.000 2.399 447 S HA -0.210 4.250 4.470 -0.017 0.000 0.231 447 S C 1.533 176.425 174.600 0.487 0.000 1.022 447 S CA 1.491 60.045 58.200 0.591 0.000 0.983 447 S CB -0.950 62.545 63.200 0.491 0.000 0.803 447 S HN 0.309 nan 8.310 nan 0.000 0.480 448 F N 2.659 122.806 119.950 0.329 0.000 2.113 448 F HA 0.022 4.538 4.527 -0.017 0.000 0.297 448 F C 2.329 178.235 175.800 0.176 0.000 1.103 448 F CA 1.181 59.341 58.000 0.266 0.000 1.248 448 F CB -1.042 38.163 39.000 0.343 0.000 0.999 448 F HN 0.218 nan 8.300 nan 0.000 0.475 449 G N 1.203 110.123 108.800 0.199 0.000 2.469 449 G HA2 -0.274 3.676 3.960 -0.017 0.000 0.219 449 G HA3 -0.274 3.676 3.960 -0.017 0.000 0.219 449 G C 1.605 176.616 174.900 0.184 0.000 1.150 449 G CA 1.235 46.291 45.100 -0.072 0.000 0.763 449 G HN 0.382 nan 8.290 nan 0.000 0.561 450 I N 0.514 121.317 120.570 0.387 0.000 2.614 450 I HA 0.015 4.175 4.170 -0.017 0.000 0.258 450 I C 2.569 178.765 176.117 0.131 0.000 1.189 450 I CA 0.492 61.915 61.300 0.205 0.000 1.462 450 I CB -0.910 37.124 38.000 0.056 0.000 1.092 450 I HN 0.187 nan 8.210 nan 0.000 0.442 451 L N 0.374 121.653 121.223 0.094 0.000 2.109 451 L HA -0.146 4.184 4.340 -0.017 0.000 0.207 451 L C 2.555 179.346 176.870 -0.133 0.000 1.086 451 L CA 1.013 55.854 54.840 0.003 0.000 0.760 451 L CB -0.027 41.946 42.059 -0.144 0.000 0.910 451 L HN 0.140 nan 8.230 nan 0.000 0.437 452 L N -0.715 120.348 121.223 -0.267 0.000 2.046 452 L HA -0.216 4.114 4.340 -0.017 0.000 0.208 452 L C 2.725 179.533 176.870 -0.103 0.000 1.077 452 L CA 1.875 56.575 54.840 -0.234 0.000 0.747 452 L CB -1.388 40.506 42.059 -0.275 0.000 0.896 452 L HN 0.455 nan 8.230 nan 0.000 0.432 453 T N -2.875 111.654 114.554 -0.042 0.000 2.881 453 T HA -0.173 4.167 4.350 -0.017 0.000 0.270 453 T C 1.557 176.239 174.700 -0.031 0.000 1.068 453 T CA 1.268 63.349 62.100 -0.031 0.000 1.131 453 T CB -0.177 68.674 68.868 -0.029 0.000 0.871 453 T HN 0.412 nan 8.240 nan 0.000 0.479 454 E N 0.701 120.903 120.200 0.003 0.000 2.072 454 E HA 0.079 4.419 4.350 -0.017 0.000 0.190 454 E C 2.253 178.867 176.600 0.024 0.000 0.982 454 E CA 0.900 57.329 56.400 0.049 0.000 0.803 454 E CB -0.207 29.580 29.700 0.144 0.000 0.755 454 E HN 0.470 nan 8.360 nan 0.000 0.453 455 L N 0.883 122.102 121.223 -0.005 0.000 2.056 455 L HA -0.138 4.192 4.340 -0.017 0.000 0.207 455 L C 2.818 179.677 176.870 -0.018 0.000 1.078 455 L CA 1.574 56.408 54.840 -0.010 0.000 0.749 455 L CB -0.634 41.402 42.059 -0.038 0.000 0.901 455 L HN 0.290 nan 8.230 nan 0.000 0.433 456 T N -4.651 109.882 114.554 -0.036 0.000 2.995 456 T HA -0.114 4.226 4.350 -0.017 0.000 0.269 456 T C 1.549 176.235 174.700 -0.023 0.000 1.091 456 T CA 1.322 63.402 62.100 -0.032 0.000 1.128 456 T CB -0.541 68.299 68.868 -0.046 0.000 0.891 456 T HN 0.434 nan 8.240 nan 0.000 0.492 457 T N -1.282 113.260 114.554 -0.021 0.000 3.069 457 T HA 0.318 4.658 4.350 -0.017 0.000 0.252 457 T C 0.481 175.176 174.700 -0.008 0.000 1.053 457 T CA -0.543 61.546 62.100 -0.019 0.000 0.964 457 T CB -0.490 68.363 68.868 -0.025 0.000 1.005 457 T HN 0.459 nan 8.240 nan 0.000 0.532 458 K N 1.005 121.404 120.400 -0.003 0.000 3.244 458 K HA -0.156 4.154 4.320 -0.017 0.000 0.270 458 K C 0.993 177.604 176.600 0.018 0.000 1.016 458 K CA 0.310 56.597 56.287 0.001 0.000 0.754 458 K CB -1.982 30.505 32.500 -0.021 0.000 1.326 458 K HN 0.868 nan 8.250 nan 0.000 0.465 459 G N -0.650 108.177 108.800 0.044 0.000 2.201 459 G HA2 -0.246 3.704 3.960 -0.017 0.000 0.212 459 G HA3 -0.246 3.704 3.960 -0.017 0.000 0.212 459 G C 0.002 174.949 174.900 0.079 0.000 0.994 459 G CA -0.144 44.998 45.100 0.071 0.000 0.644 459 G HN 0.167 nan 8.290 nan 0.000 0.508 460 R N 0.574 121.103 120.500 0.048 0.000 2.694 460 R HA 0.449 4.780 4.340 -0.017 0.000 0.268 460 R C 0.834 177.163 176.300 0.049 0.000 1.061 460 R CA -0.380 55.744 56.100 0.039 0.000 1.133 460 R CB 0.495 30.797 30.300 0.004 0.000 1.020 460 R HN 0.212 nan 8.270 nan 0.000 0.475 461 V N 5.673 125.617 119.914 0.050 0.000 2.655 461 V HA 0.067 4.177 4.120 -0.017 0.000 0.300 461 V C -1.446 174.572 176.094 -0.126 0.000 1.044 461 V CA -0.943 61.371 62.300 0.023 0.000 1.095 461 V CB 0.625 32.483 31.823 0.058 0.000 0.952 461 V HN 0.678 nan 8.190 nan 0.000 0.485 462 P HA 0.103 nan 4.420 nan 0.000 0.272 462 P C -0.833 176.307 177.300 -0.266 0.000 1.230 462 P CA -0.062 62.757 63.100 -0.468 0.000 0.788 462 P CB 0.144 31.355 31.700 -0.816 0.000 0.949 463 Y N -2.675 117.529 120.300 -0.160 0.000 3.057 463 Y HA -0.147 4.392 4.550 -0.017 0.000 0.192 463 Y C -1.878 173.982 175.900 -0.067 0.000 1.448 463 Y CA -0.234 57.819 58.100 -0.079 0.000 1.065 463 Y CB -3.147 35.256 38.460 -0.095 0.000 1.369 463 Y HN 0.398 nan 8.280 nan 0.000 0.460 464 P HA 0.219 nan 4.420 nan 0.000 0.265 464 P C 1.159 178.476 177.300 0.029 0.000 1.187 464 P CA 2.064 65.179 63.100 0.025 0.000 0.766 464 P CB 0.761 32.464 31.700 0.005 0.000 0.820 465 G N 1.487 110.296 108.800 0.015 0.000 2.184 465 G HA2 -0.292 3.658 3.960 -0.017 0.000 0.264 465 G HA3 -0.292 3.658 3.960 -0.017 0.000 0.264 465 G C 0.067 174.960 174.900 -0.013 0.000 0.975 465 G CA 0.044 45.145 45.100 0.001 0.000 0.642 465 G HN 0.466 nan 8.290 nan 0.000 0.536 466 M N 0.660 120.255 119.600 -0.007 0.000 2.436 466 M HA 0.591 5.061 4.480 -0.017 0.000 0.331 466 M C 0.661 176.936 176.300 -0.042 0.000 1.135 466 M CA -1.020 54.253 55.300 -0.045 0.000 0.987 466 M CB 2.394 34.949 32.600 -0.075 0.000 1.687 466 M HN 0.292 nan 8.290 nan 0.000 0.445 467 V N 0.251 120.129 119.914 -0.061 0.000 2.863 467 V HA 0.423 4.533 4.120 -0.017 0.000 0.307 467 V C 0.680 176.728 176.094 -0.077 0.000 1.061 467 V CA -0.767 61.504 62.300 -0.049 0.000 1.024 467 V CB 0.827 32.625 31.823 -0.041 0.000 1.049 467 V HN 0.881 nan 8.190 nan 0.000 0.471 468 N N 1.535 120.203 118.700 -0.054 0.000 2.023 468 N HA -0.234 4.496 4.740 -0.017 0.000 0.200 468 N C 1.632 177.081 175.510 -0.101 0.000 1.048 468 N CA 2.488 55.497 53.050 -0.068 0.000 0.872 468 N CB -0.638 37.832 38.487 -0.028 0.000 1.070 468 N HN 0.809 nan 8.380 nan 0.000 0.441 469 R N 0.854 121.306 120.500 -0.081 0.000 2.362 469 R HA -0.003 4.327 4.340 -0.017 0.000 0.204 469 R C 1.215 177.451 176.300 -0.107 0.000 1.088 469 R CA 0.510 56.556 56.100 -0.090 0.000 1.121 469 R CB -0.009 30.251 30.300 -0.067 0.000 0.954 469 R HN 0.437 nan 8.270 nan 0.000 0.478 470 E N -1.523 118.598 120.200 -0.130 0.000 2.399 470 E HA -0.019 4.321 4.350 -0.017 0.000 0.205 470 E C 1.168 177.636 176.600 -0.220 0.000 0.906 470 E CA 0.111 56.420 56.400 -0.152 0.000 0.998 470 E CB 0.454 30.073 29.700 -0.136 0.000 1.002 470 E HN 0.161 nan 8.360 nan 0.000 0.501 471 V N 1.674 121.430 119.914 -0.262 0.000 2.307 471 V HA -0.226 3.884 4.120 -0.017 0.000 0.245 471 V C 2.455 178.355 176.094 -0.324 0.000 1.045 471 V CA 1.355 63.401 62.300 -0.424 0.000 1.024 471 V CB -0.444 31.066 31.823 -0.522 0.000 0.651 471 V HN 0.312 nan 8.190 nan 0.000 0.449 472 L N -0.078 121.007 121.223 -0.231 0.000 1.970 472 L HA -0.224 4.106 4.340 -0.017 0.000 0.212 472 L C 2.486 179.274 176.870 -0.137 0.000 1.071 472 L CA 1.945 56.678 54.840 -0.177 0.000 0.751 472 L CB -0.758 41.208 42.059 -0.155 0.000 0.889 472 L HN 0.339 nan 8.230 nan 0.000 0.432 473 D N -0.748 119.577 120.400 -0.126 0.000 2.190 473 D HA -0.209 4.421 4.640 -0.017 0.000 0.200 473 D C 2.310 178.558 176.300 -0.087 0.000 0.992 473 D CA 1.013 54.955 54.000 -0.096 0.000 0.854 473 D CB -0.078 40.666 40.800 -0.093 0.000 0.936 473 D HN 0.363 nan 8.370 nan 0.000 0.462 474 Q N 0.029 119.755 119.800 -0.122 0.000 2.061 474 Q HA -0.048 4.282 4.340 -0.017 0.000 0.195 474 Q C 2.624 178.645 176.000 0.035 0.000 0.967 474 Q CA 0.854 56.593 55.803 -0.106 0.000 0.829 474 Q CB -0.317 28.249 28.738 -0.286 0.000 0.900 474 Q HN 0.384 nan 8.270 nan 0.000 0.450 475 V N -0.069 119.864 119.914 0.032 0.000 2.469 475 V HA -0.196 3.914 4.120 -0.017 0.000 0.251 475 V C 1.934 178.088 176.094 0.099 0.000 1.064 475 V CA 1.599 63.976 62.300 0.128 0.000 1.066 475 V CB -0.657 31.226 31.823 0.099 0.000 0.667 475 V HN 0.111 nan 8.190 nan 0.000 0.461 476 E N 1.270 121.485 120.200 0.026 0.000 2.077 476 E HA -0.169 4.171 4.350 -0.017 0.000 0.193 476 E C 2.292 178.919 176.600 0.046 0.000 0.989 476 E CA 1.412 57.824 56.400 0.020 0.000 0.800 476 E CB -0.443 29.247 29.700 -0.015 0.000 0.746 476 E HN 0.657 nan 8.360 nan 0.000 0.452 477 R N -0.212 120.315 120.500 0.045 0.000 2.369 477 R HA -0.002 4.328 4.340 -0.017 0.000 0.200 477 R C 1.211 177.562 176.300 0.086 0.000 1.046 477 R CA 0.576 56.707 56.100 0.053 0.000 1.057 477 R CB -0.070 30.252 30.300 0.035 0.000 0.888 477 R HN 0.345 nan 8.270 nan 0.000 0.474 478 G N -0.012 108.855 108.800 0.111 0.000 2.213 478 G HA2 -0.344 3.606 3.960 -0.017 0.000 0.226 478 G HA3 -0.344 3.606 3.960 -0.017 0.000 0.226 478 G C 0.036 175.025 174.900 0.148 0.000 0.992 478 G CA -0.068 45.104 45.100 0.119 0.000 0.632 478 G HN 0.426 nan 8.290 nan 0.000 0.511 479 Y N 2.946 123.277 120.300 0.051 0.000 2.683 479 Y HA 0.510 5.049 4.550 -0.017 0.000 0.340 479 Y C 0.622 176.571 175.900 0.081 0.000 1.245 479 Y CA 0.244 58.377 58.100 0.056 0.000 1.485 479 Y CB 0.478 38.953 38.460 0.026 0.000 1.328 479 Y HN 0.282 nan 8.280 nan 0.000 0.603 480 R N 5.810 125.878 120.500 -0.719 0.000 2.604 480 R HA 0.268 4.598 4.340 -0.017 0.000 0.270 480 R C -1.022 174.821 176.300 -0.761 0.000 1.052 480 R CA -1.020 54.766 56.100 -0.524 0.000 0.902 480 R CB 1.703 31.976 30.300 -0.045 0.000 1.233 480 R HN 0.862 nan 8.270 nan 0.000 0.455 481 M N 4.172 123.415 119.600 -0.596 0.000 2.250 481 M HA 0.085 4.555 4.480 -0.017 0.000 0.337 481 M C -1.634 174.606 176.300 -0.100 0.000 1.161 481 M CA -0.566 54.514 55.300 -0.367 0.000 1.088 481 M CB 0.243 32.599 32.600 -0.407 0.000 1.639 481 M HN 0.173 nan 8.290 nan 0.000 0.447 482 P HA 0.065 nan 4.420 nan 0.000 0.276 482 P C -0.718 176.281 177.300 -0.501 0.000 1.252 482 P CA -0.634 62.341 63.100 -0.209 0.000 0.802 482 P CB 0.666 32.314 31.700 -0.087 0.000 1.035 483 C N 3.172 122.033 119.300 -0.732 0.000 2.638 483 C HA 0.173 4.623 4.460 -0.017 0.000 0.410 483 C C -1.850 172.980 174.990 -0.267 0.000 1.404 483 C CA -0.892 57.731 59.018 -0.659 0.000 1.651 483 C CB -1.704 25.849 27.740 -0.312 0.000 2.495 483 C HN 0.434 nan 8.230 nan 0.000 0.606 484 P HA 0.210 nan 4.420 nan 0.000 0.269 484 P C -2.469 174.795 177.300 -0.059 0.000 1.217 484 P CA -0.491 62.547 63.100 -0.104 0.000 0.783 484 P CB -0.099 31.553 31.700 -0.081 0.000 0.898 485 P HA -0.042 nan 4.420 nan 0.000 0.264 485 P C -0.042 177.259 177.300 0.001 0.000 1.183 485 P CA 0.647 63.736 63.100 -0.017 0.000 0.763 485 P CB -0.029 31.661 31.700 -0.016 0.000 0.807 486 E N -1.562 118.648 120.200 0.015 0.000 2.971 486 E HA -0.278 4.062 4.350 -0.017 0.000 0.271 486 E C -0.216 176.425 176.600 0.067 0.000 1.053 486 E CA 0.230 56.655 56.400 0.042 0.000 0.817 486 E CB -1.640 28.087 29.700 0.044 0.000 1.410 486 E HN 0.423 nan 8.360 nan 0.000 0.445 487 C N 1.238 120.564 119.300 0.044 0.000 2.265 487 C HA 0.360 4.810 4.460 -0.017 0.000 0.332 487 C C -2.154 172.887 174.990 0.086 0.000 1.248 487 C CA -2.178 56.873 59.018 0.055 0.000 1.727 487 C CB -0.101 27.642 27.740 0.005 0.000 2.348 487 C HN 0.024 nan 8.230 nan 0.000 0.519 488 P HA -0.005 nan 4.420 nan 0.000 0.260 488 P C 0.584 177.975 177.300 0.151 0.000 1.172 488 P CA 0.797 63.998 63.100 0.168 0.000 0.760 488 P CB 0.473 32.327 31.700 0.257 0.000 0.773 489 E N 3.198 123.474 120.200 0.127 0.000 2.273 489 E HA -0.205 4.135 4.350 -0.017 0.000 0.198 489 E C 1.594 178.269 176.600 0.126 0.000 1.002 489 E CA 1.943 58.422 56.400 0.132 0.000 0.828 489 E CB -0.454 29.305 29.700 0.098 0.000 0.747 489 E HN 0.443 nan 8.360 nan 0.000 0.491 490 S N -0.775 115.012 115.700 0.145 0.000 2.453 490 S HA -0.098 4.362 4.470 -0.017 0.000 0.231 490 S C 1.764 176.528 174.600 0.274 0.000 1.005 490 S CA 0.766 59.072 58.200 0.177 0.000 0.949 490 S CB -0.196 63.095 63.200 0.151 0.000 0.774 490 S HN 0.297 nan 8.310 nan 0.000 0.510 491 L N 1.244 122.626 121.223 0.265 0.000 2.375 491 L HA 0.252 4.582 4.340 -0.017 0.000 0.215 491 L C 2.139 179.046 176.870 0.061 0.000 1.108 491 L CA 1.436 56.381 54.840 0.175 0.000 0.830 491 L CB -0.991 41.082 42.059 0.023 0.000 0.959 491 L HN 0.589 nan 8.230 nan 0.000 0.457 492 H N -1.613 117.428 119.070 -0.049 0.000 2.512 492 H HA -0.099 4.447 4.556 -0.017 0.000 0.279 492 H C 1.666 176.877 175.328 -0.195 0.000 0.999 492 H CA 0.937 56.902 56.048 -0.139 0.000 1.283 492 H CB 0.507 30.223 29.762 -0.077 0.000 1.421 492 H HN 0.487 nan 8.280 nan 0.000 0.554 493 D N 0.717 120.994 120.400 -0.205 0.000 2.097 493 D HA -0.184 4.446 4.640 -0.017 0.000 0.195 493 D C 2.309 178.406 176.300 -0.340 0.000 0.989 493 D CA 0.966 54.798 54.000 -0.280 0.000 0.827 493 D CB -0.290 40.436 40.800 -0.123 0.000 0.966 493 D HN 0.351 nan 8.370 nan 0.000 0.456 494 L N -0.127 120.931 121.223 -0.275 0.000 2.046 494 L HA -0.045 4.285 4.340 -0.017 0.000 0.208 494 L C 2.421 179.009 176.870 -0.469 0.000 1.077 494 L CA 1.606 56.238 54.840 -0.347 0.000 0.747 494 L CB -0.541 41.381 42.059 -0.228 0.000 0.896 494 L HN 0.176 nan 8.230 nan 0.000 0.432 495 M N -1.932 117.321 119.600 -0.579 0.000 2.080 495 M HA -0.298 4.172 4.480 -0.017 0.000 0.260 495 M C 2.340 177.779 176.300 -1.436 0.000 1.068 495 M CA 2.024 56.653 55.300 -1.120 0.000 1.109 495 M CB -0.696 31.216 32.600 -1.146 0.000 1.342 495 M HN 0.356 nan 8.290 nan 0.000 0.405 496 C N 0.234 118.974 119.300 -0.934 0.000 2.422 496 C HA -0.139 4.311 4.460 -0.017 0.000 0.286 496 C C 2.546 177.294 174.990 -0.402 0.000 1.412 496 C CA 0.815 59.492 59.018 -0.567 0.000 1.786 496 C CB -1.340 26.135 27.740 -0.442 0.000 1.835 496 C HN 0.571 nan 8.230 nan 0.000 0.533 497 Q N -1.251 118.285 119.800 -0.439 0.000 2.212 497 Q HA -0.068 4.262 4.340 -0.017 0.000 0.199 497 Q C 2.146 177.969 176.000 -0.295 0.000 0.950 497 Q CA 1.202 56.812 55.803 -0.322 0.000 0.863 497 Q CB -0.137 28.391 28.738 -0.350 0.000 0.944 497 Q HN 0.677 nan 8.270 nan 0.000 0.465 498 C N -0.267 118.776 119.300 -0.428 0.000 2.472 498 C HA -0.037 4.413 4.460 -0.017 0.000 0.278 498 C C 0.869 175.735 174.990 -0.206 0.000 1.447 498 C CA -0.095 58.735 59.018 -0.314 0.000 1.773 498 C CB -0.763 26.763 27.740 -0.358 0.000 1.793 498 C HN 0.608 nan 8.230 nan 0.000 0.544 499 W N 1.032 122.087 121.300 -0.408 0.000 2.966 499 W HA 0.341 4.990 4.660 -0.018 0.000 0.406 499 W C 0.692 177.121 176.519 -0.151 0.000 1.027 499 W CA -1.220 55.676 57.345 -0.748 0.000 1.930 499 W CB -0.941 27.930 29.460 -0.981 0.000 1.144 499 W HN 0.255 nan 8.180 nan 0.000 0.626 500 R N 1.119 121.710 120.500 0.151 0.000 2.679 500 R HA -0.009 4.321 4.340 -0.017 0.000 0.268 500 R C 1.660 178.138 176.300 0.296 0.000 1.044 500 R CA 0.145 56.338 56.100 0.155 0.000 1.105 500 R CB 0.951 31.281 30.300 0.049 0.000 0.989 500 R HN -0.237 nan 8.270 nan 0.000 0.447 501 K N 1.347 121.879 120.400 0.220 0.000 2.025 501 K HA -0.091 4.219 4.320 -0.017 0.000 0.207 501 K C -0.142 176.535 176.600 0.128 0.000 1.049 501 K CA 1.542 57.947 56.287 0.197 0.000 0.933 501 K CB -0.009 32.568 32.500 0.128 0.000 0.714 501 K HN 0.455 nan 8.250 nan 0.000 0.438 502 D N 1.407 121.857 120.400 0.085 0.000 2.344 502 D HA 0.056 4.686 4.640 -0.017 0.000 0.253 502 D C -1.878 174.454 176.300 0.054 0.000 1.255 502 D CA -1.723 52.307 54.000 0.049 0.000 0.894 502 D CB 1.209 42.022 40.800 0.022 0.000 1.067 502 D HN 0.024 nan 8.370 nan 0.000 0.492 503 P HA -0.215 nan 4.420 nan 0.000 0.217 503 P C 1.222 178.536 177.300 0.023 0.000 1.158 503 P CA 1.242 64.374 63.100 0.053 0.000 0.887 503 P CB 0.192 31.912 31.700 0.034 0.000 0.792 504 E N -0.533 119.670 120.200 0.005 0.000 2.516 504 E HA -0.166 4.174 4.350 -0.017 0.000 0.199 504 E C 0.992 177.572 176.600 -0.032 0.000 1.069 504 E CA 0.988 57.380 56.400 -0.013 0.000 0.876 504 E CB -0.539 29.153 29.700 -0.013 0.000 0.843 504 E HN 0.283 nan 8.360 nan 0.000 0.530 505 E N 0.910 121.094 120.200 -0.028 0.000 2.364 505 E HA 0.121 4.461 4.350 -0.017 0.000 0.196 505 E C 0.446 176.989 176.600 -0.095 0.000 0.990 505 E CA 0.071 56.438 56.400 -0.056 0.000 0.886 505 E CB 0.234 29.913 29.700 -0.035 0.000 0.866 505 E HN 0.284 nan 8.360 nan 0.000 0.493 506 R N 1.464 121.920 120.500 -0.073 0.000 2.738 506 R HA 0.170 4.500 4.340 -0.017 0.000 0.268 506 R C -2.219 173.967 176.300 -0.191 0.000 1.062 506 R CA -1.222 54.806 56.100 -0.120 0.000 1.158 506 R CB -0.303 29.967 30.300 -0.051 0.000 1.046 506 R HN -0.081 nan 8.270 nan 0.000 0.493 507 P HA 0.091 nan 4.420 nan 0.000 0.279 507 P C -0.616 176.523 177.300 -0.267 0.000 1.252 507 P CA -0.549 62.368 63.100 -0.305 0.000 0.811 507 P CB 0.881 32.324 31.700 -0.428 0.000 1.035 508 T N -1.776 112.678 114.554 -0.165 0.000 2.813 508 T HA 0.197 4.537 4.350 -0.017 0.000 0.297 508 T C 0.772 175.383 174.700 -0.149 0.000 1.036 508 T CA -0.061 61.960 62.100 -0.132 0.000 1.044 508 T CB -0.109 68.760 68.868 0.002 0.000 0.993 508 T HN 0.077 nan 8.240 nan 0.000 0.535 509 F N -0.066 119.863 119.950 -0.035 0.000 2.502 509 F HA 0.097 4.614 4.527 -0.018 0.000 0.298 509 F C 2.544 178.322 175.800 -0.038 0.000 1.111 509 F CA 0.830 58.769 58.000 -0.103 0.000 1.445 509 F CB -0.480 38.437 39.000 -0.139 0.000 1.081 509 F HN 0.811 nan 8.300 nan 0.000 0.558 510 E N -0.428 119.875 120.200 0.172 0.000 2.077 510 E HA -0.293 4.047 4.350 -0.017 0.000 0.193 510 E C 2.133 178.809 176.600 0.127 0.000 0.989 510 E CA 1.391 57.870 56.400 0.132 0.000 0.800 510 E CB -0.350 29.419 29.700 0.115 0.000 0.746 510 E HN 0.518 nan 8.360 nan 0.000 0.452 511 Y N 1.021 121.329 120.300 0.014 0.000 2.220 511 Y HA -0.104 4.436 4.550 -0.017 0.000 0.291 511 Y C 2.026 177.958 175.900 0.053 0.000 1.129 511 Y CA 1.292 59.402 58.100 0.017 0.000 1.161 511 Y CB -0.248 38.187 38.460 -0.041 0.000 0.997 511 Y HN -0.006 nan 8.280 nan 0.000 0.522 512 L N 0.310 121.675 121.223 0.236 0.000 2.012 512 L HA -0.281 4.049 4.340 -0.017 0.000 0.210 512 L C 2.731 179.684 176.870 0.138 0.000 1.073 512 L CA 2.056 57.001 54.840 0.175 0.000 0.748 512 L CB -0.736 41.308 42.059 -0.026 0.000 0.891 512 L HN 0.331 nan 8.230 nan 0.000 0.431 513 Q N 0.068 119.919 119.800 0.085 0.000 2.030 513 Q HA -0.258 4.072 4.340 -0.017 0.000 0.204 513 Q C 2.254 178.286 176.000 0.052 0.000 0.986 513 Q CA 2.073 57.919 55.803 0.073 0.000 0.843 513 Q CB -0.146 28.631 28.738 0.065 0.000 0.904 513 Q HN 0.499 nan 8.270 nan 0.000 0.420 514 A N 0.159 122.987 122.820 0.013 0.000 1.933 514 A HA -0.177 4.133 4.320 -0.017 0.000 0.218 514 A C 1.894 179.442 177.584 -0.060 0.000 1.175 514 A CA 1.240 53.257 52.037 -0.034 0.000 0.628 514 A CB -1.008 17.950 19.000 -0.070 0.000 0.814 514 A HN 0.648 nan 8.150 nan 0.000 0.444 515 F N 0.453 120.257 119.950 -0.244 0.000 2.126 515 F HA -0.144 4.373 4.527 -0.017 0.000 0.299 515 F C 1.742 177.523 175.800 -0.032 0.000 1.096 515 F CA 1.816 59.685 58.000 -0.218 0.000 1.255 515 F CB -0.082 38.769 39.000 -0.250 0.000 0.997 515 F HN 0.136 nan 8.300 nan 0.000 0.479 516 L N -0.339 120.904 121.223 0.033 0.000 2.478 516 L HA -0.052 4.278 4.340 -0.017 0.000 0.223 516 L C 2.002 178.848 176.870 -0.041 0.000 1.140 516 L CA 0.693 55.510 54.840 -0.039 0.000 0.842 516 L CB -0.512 41.602 42.059 0.092 0.000 0.953 516 L HN 0.164 nan 8.230 nan 0.000 0.452 517 E N 0.055 120.239 120.200 -0.027 0.000 2.122 517 E HA -0.128 4.213 4.350 -0.017 0.000 0.190 517 E C 0.809 177.397 176.600 -0.020 0.000 0.977 517 E CA 0.817 57.218 56.400 0.001 0.000 0.820 517 E CB 0.229 29.934 29.700 0.008 0.000 0.770 517 E HN 0.403 nan 8.360 nan 0.000 0.462 518 D N -0.567 119.774 120.400 -0.098 0.000 2.340 518 D HA -0.034 4.596 4.640 -0.017 0.000 0.217 518 D C 0.943 177.112 176.300 -0.218 0.000 1.081 518 D CA -0.030 53.898 54.000 -0.121 0.000 0.842 518 D CB -0.077 40.639 40.800 -0.140 0.000 0.934 518 D HN 0.135 nan 8.370 nan 0.000 0.511 519 Y N 0.791 120.812 120.300 -0.465 0.000 2.062 519 Y HA -0.333 4.207 4.550 -0.016 0.000 0.276 519 Y C 1.412 176.950 175.900 -0.603 0.000 1.189 519 Y CA 1.794 59.464 58.100 -0.716 0.000 1.130 519 Y CB -0.377 37.517 38.460 -0.944 0.000 0.959 519 Y HN -0.062 nan 8.280 nan 0.000 0.499 520 F N -1.615 118.284 119.950 -0.084 0.000 2.802 520 F HA -0.013 4.504 4.527 -0.017 0.000 0.300 520 F C 2.064 177.805 175.800 -0.097 0.000 1.168 520 F CA 1.190 59.133 58.000 -0.094 0.000 1.433 520 F CB -0.363 38.630 39.000 -0.012 0.000 1.115 520 F HN -0.036 nan 8.300 nan 0.000 0.582 521 T N -2.256 112.293 114.554 -0.010 0.000 3.085 521 T HA -0.002 4.338 4.350 -0.017 0.000 0.241 521 T C 2.045 176.693 174.700 -0.085 0.000 0.988 521 T CA 0.886 62.975 62.100 -0.019 0.000 1.117 521 T CB 0.017 68.883 68.868 -0.002 0.000 0.978 521 T HN 0.026 nan 8.240 nan 0.000 0.454 522 S N 1.172 116.781 115.700 -0.152 0.000 2.425 522 S HA 0.016 4.476 4.470 -0.017 0.000 0.225 522 S C 2.014 176.491 174.600 -0.206 0.000 1.024 522 S CA 0.945 59.052 58.200 -0.155 0.000 0.951 522 S CB -0.115 62.992 63.200 -0.155 0.000 0.796 522 S HN 0.465 nan 8.310 nan 0.000 0.498 523 T N 0.953 115.279 114.554 -0.378 0.000 3.111 523 T HA 0.175 4.515 4.350 -0.017 0.000 0.236 523 T C 0.348 174.793 174.700 -0.425 0.000 0.984 523 T CA 0.314 62.144 62.100 -0.450 0.000 1.195 523 T CB 0.078 68.485 68.868 -0.768 0.000 0.929 523 T HN 0.089 nan 8.240 nan 0.000 0.431 524 E N 2.107 121.966 120.200 -0.569 0.000 2.969 524 E HA 0.208 4.548 4.350 -0.017 0.000 0.213 524 E C -1.997 174.593 176.600 -0.017 0.000 1.107 524 E CA -1.749 54.496 56.400 -0.259 0.000 1.007 524 E CB 1.280 30.827 29.700 -0.256 0.000 1.326 524 E HN 0.350 nan 8.360 nan 0.000 0.432 525 P HA -0.082 nan 4.420 nan 0.000 0.229 525 P C 0.659 178.020 177.300 0.101 0.000 1.160 525 P CA 0.749 63.884 63.100 0.059 0.000 0.777 525 P CB 0.576 32.283 31.700 0.011 0.000 0.814 526 Q N -1.218 118.637 119.800 0.091 0.000 2.220 526 Q HA 0.073 4.403 4.340 -0.017 0.000 0.205 526 Q C 0.189 176.255 176.000 0.110 0.000 0.865 526 Q CA -0.669 55.181 55.803 0.078 0.000 0.960 526 Q CB -0.226 28.535 28.738 0.038 0.000 1.097 526 Q HN 0.280 nan 8.270 nan 0.000 0.493 527 Y N 1.439 121.796 120.300 0.095 0.000 2.788 527 Y HA -0.021 4.519 4.550 -0.016 0.000 0.341 527 Y C -0.258 175.694 175.900 0.087 0.000 1.258 527 Y CA 0.406 58.589 58.100 0.139 0.000 1.503 527 Y CB 0.469 39.118 38.460 0.315 0.000 1.325 527 Y HN -0.025 nan 8.280 nan 0.000 0.614 528 Q N 6.213 125.421 119.800 -0.987 0.000 2.315 528 Q HA 0.465 4.795 4.340 -0.017 0.000 0.273 528 Q C -2.791 172.628 176.000 -0.968 0.000 1.053 528 Q CA -2.214 53.118 55.803 -0.785 0.000 0.817 528 Q CB 2.104 30.649 28.738 -0.321 0.000 1.326 528 Q HN 0.486 nan 8.270 nan 0.000 0.423 529 P HA 0.195 nan 4.420 nan 0.000 0.265 529 P C -0.626 176.591 177.300 -0.138 0.000 1.187 529 P CA 0.246 63.207 63.100 -0.233 0.000 0.766 529 P CB 0.781 32.435 31.700 -0.077 0.000 0.820 530 G N 0.883 109.664 108.800 -0.032 0.000 3.075 530 G HA2 0.162 4.113 3.960 -0.017 0.000 0.253 530 G HA3 0.162 4.113 3.960 -0.017 0.000 0.253 530 G C 0.567 175.465 174.900 -0.004 0.000 1.353 530 G CA -0.354 44.736 45.100 -0.017 0.000 1.051 530 G HN 0.443 nan 8.290 nan 0.000 0.553 531 E N -0.221 119.975 120.200 -0.006 0.000 2.058 531 E HA -0.138 4.202 4.350 -0.017 0.000 0.194 531 E C 1.081 177.671 176.600 -0.018 0.000 0.997 531 E CA 1.650 58.041 56.400 -0.015 0.000 0.801 531 E CB 0.049 29.739 29.700 -0.017 0.000 0.746 531 E HN 0.560 nan 8.360 nan 0.000 0.450 532 N N -1.089 117.608 118.700 -0.005 0.000 2.116 532 N HA 0.106 4.836 4.740 -0.017 0.000 0.230 532 N C -0.275 175.247 175.510 0.020 0.000 1.326 532 N CA -0.114 52.929 53.050 -0.012 0.000 0.867 532 N CB 1.061 39.530 38.487 -0.030 0.000 1.174 532 N HN -0.000 nan 8.380 nan 0.000 0.506 533 L N 0.000 121.259 121.223 0.060 0.000 2.949 533 L HA 0.000 4.330 4.340 -0.017 0.000 0.249 533 L CA 0.000 54.910 54.840 0.117 0.000 0.813 533 L CB 0.000 42.122 42.059 0.106 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502