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 3d6g_1_A DATA FIRST_RESID 236 DATA SEQUENCE GGPSVFLFPP KPKDTLMISR TPEVTcVVVD VSHEDPEVKF NWYVDGVEVH DATA SEQUENCE NAKTKPREEQ YNSTYRVVSV LTVLHQDWLN GKEYKcKVSN KALPAPIEKT DATA SEQUENCE ISKAKGQPRE PQVYTLPPSR DELTKNQVSL TcLVKGFYPS DIAVEWESNG DATA SEQUENCE QPENNYKTTP PVLDSDGSFF LYSKLTVDKS RWQQGNVFSc SVMHEALHNH DATA SEQUENCE YTQKSLSLSP 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 236 G HA2 0.000 nan 3.960 nan 0.000 0.244 236 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 236 G C 0.000 174.911 174.900 0.018 0.000 0.946 236 G CA 0.000 45.109 45.100 0.015 0.000 0.502 237 G N 0.918 109.724 108.800 0.009 0.000 2.504 237 G HA2 0.747 4.708 3.960 0.000 0.000 0.257 237 G HA3 0.747 4.708 3.960 0.000 0.000 0.257 237 G C -1.867 173.041 174.900 0.013 0.000 1.451 237 G CA -1.094 44.012 45.100 0.010 0.000 1.059 237 G HN 0.351 nan 8.290 nan 0.000 0.550 238 P HA 0.226 nan 4.420 nan 0.000 0.269 238 P C -0.632 176.649 177.300 -0.031 0.000 1.215 238 P CA -0.001 63.103 63.100 0.007 0.000 0.780 238 P CB 1.199 32.892 31.700 -0.011 0.000 0.898 239 S N 0.158 115.841 115.700 -0.028 0.000 2.600 239 S HA 0.583 5.053 4.470 0.000 0.000 0.300 239 S C -0.512 173.946 174.600 -0.237 0.000 1.087 239 S CA -0.670 57.433 58.200 -0.162 0.000 0.965 239 S CB 1.549 64.665 63.200 -0.140 0.000 1.089 239 S HN 0.233 nan 8.310 nan 0.000 0.496 240 V N 2.479 122.090 119.914 -0.505 0.000 2.531 240 V HA 0.556 4.676 4.120 0.000 0.000 0.301 240 V C -1.553 174.098 176.094 -0.739 0.000 1.034 240 V CA -0.569 61.493 62.300 -0.396 0.000 0.865 240 V CB 0.961 32.636 31.823 -0.248 0.000 0.995 240 V HN 0.781 nan 8.190 nan 0.000 0.424 241 F N 4.949 124.884 119.950 -0.025 0.000 2.482 241 F HA 0.703 5.230 4.527 0.000 0.000 0.331 241 F C -0.360 175.226 175.800 -0.356 0.000 1.115 241 F CA -0.809 57.046 58.000 -0.240 0.000 0.955 241 F CB 1.876 40.737 39.000 -0.231 0.000 1.136 241 F HN 0.298 nan 8.300 nan 0.000 0.452 242 L N 4.595 125.613 121.223 -0.341 0.000 2.325 242 L HA 0.632 4.972 4.340 0.000 0.000 0.281 242 L C -1.591 175.093 176.870 -0.310 0.000 1.004 242 L CA -0.606 54.131 54.840 -0.171 0.000 0.823 242 L CB 0.406 42.452 42.059 -0.022 0.000 1.236 242 L HN 0.366 nan 8.230 nan 0.000 0.415 243 F N 6.570 126.619 119.950 0.165 0.000 2.469 243 F HA 0.697 5.225 4.527 0.000 0.000 0.332 243 F C -1.935 173.889 175.800 0.041 0.000 1.103 243 F CA -1.803 56.256 58.000 0.098 0.000 0.979 243 F CB 1.322 40.360 39.000 0.064 0.000 1.137 243 F HN 0.412 nan 8.300 nan 0.000 0.463 244 P HA 0.306 nan 4.420 nan 0.000 0.281 244 P C -2.742 174.397 177.300 -0.268 0.000 1.281 244 P CA -1.800 61.258 63.100 -0.071 0.000 0.811 244 P CB 0.511 32.236 31.700 0.042 0.000 1.154 245 P HA 0.127 nan 4.420 nan 0.000 0.273 245 P C -0.244 176.817 177.300 -0.398 0.000 1.250 245 P CA 0.029 62.803 63.100 -0.544 0.000 0.793 245 P CB 0.229 31.451 31.700 -0.798 0.000 1.011 246 K N 1.488 121.714 120.400 -0.290 0.000 2.237 246 K HA 0.176 4.496 4.320 0.000 0.000 0.270 246 K C -1.713 174.761 176.600 -0.210 0.000 1.015 246 K CA -1.864 54.305 56.287 -0.197 0.000 0.949 246 K CB -0.414 32.002 32.500 -0.139 0.000 0.976 246 K HN 0.216 nan 8.250 nan 0.000 0.472 247 P HA -0.132 nan 4.420 nan 0.000 0.217 247 P C 0.836 178.066 177.300 -0.117 0.000 1.148 247 P CA 1.410 64.430 63.100 -0.134 0.000 0.828 247 P CB 0.325 31.968 31.700 -0.094 0.000 0.783 248 K N -0.748 119.600 120.400 -0.087 0.000 2.148 248 K HA -0.119 4.201 4.320 0.000 0.000 0.204 248 K C 1.436 178.007 176.600 -0.049 0.000 1.050 248 K CA 1.272 57.531 56.287 -0.048 0.000 0.942 248 K CB -0.394 32.090 32.500 -0.027 0.000 0.724 248 K HN 0.138 nan 8.250 nan 0.000 0.446 249 D N -0.250 120.088 120.400 -0.104 0.000 2.178 249 D HA -0.110 4.531 4.640 0.000 0.000 0.202 249 D C 1.863 178.090 176.300 -0.120 0.000 0.974 249 D CA 1.494 55.423 54.000 -0.118 0.000 0.841 249 D CB -0.163 40.516 40.800 -0.202 0.000 0.953 249 D HN 0.341 nan 8.370 nan 0.000 0.478 250 T N -1.926 112.533 114.554 -0.159 0.000 3.067 250 T HA 0.097 4.447 4.350 0.000 0.000 0.257 250 T C 1.957 176.713 174.700 0.094 0.000 1.105 250 T CA 0.145 62.178 62.100 -0.113 0.000 1.104 250 T CB -0.177 68.574 68.868 -0.196 0.000 0.925 250 T HN 0.096 nan 8.240 nan 0.000 0.498 251 L N -0.264 120.992 121.223 0.055 0.000 2.554 251 L HA 0.463 4.803 4.340 0.000 0.000 0.225 251 L C 0.773 177.814 176.870 0.286 0.000 1.104 251 L CA 0.156 55.062 54.840 0.110 0.000 0.866 251 L CB -0.187 41.851 42.059 -0.035 0.000 1.047 251 L HN 0.240 nan 8.230 nan 0.000 0.468 252 M N 0.619 120.332 119.600 0.190 0.000 2.190 252 M HA 0.279 4.760 4.480 0.000 0.000 0.312 252 M C 0.951 177.275 176.300 0.041 0.000 0.990 252 M CA -0.350 55.005 55.300 0.092 0.000 0.927 252 M CB 2.452 35.082 32.600 0.050 0.000 1.571 252 M HN 0.015 nan 8.290 nan 0.000 0.427 253 I N -0.202 120.273 120.570 -0.157 0.000 2.493 253 I HA -0.136 4.034 4.170 0.000 0.000 0.254 253 I C 2.087 178.086 176.117 -0.196 0.000 1.160 253 I CA 1.559 62.579 61.300 -0.466 0.000 1.445 253 I CB -0.440 37.326 38.000 -0.389 0.000 1.086 253 I HN 0.785 nan 8.210 nan 0.000 0.433 254 S N 0.732 116.388 115.700 -0.074 0.000 2.469 254 S HA -0.010 4.460 4.470 0.000 0.000 0.238 254 S C 1.175 175.792 174.600 0.028 0.000 0.998 254 S CA 0.161 58.346 58.200 -0.026 0.000 0.957 254 S CB -0.411 62.769 63.200 -0.033 0.000 0.764 254 S HN 0.525 nan 8.310 nan 0.000 0.514 255 R N 0.275 120.834 120.500 0.098 0.000 2.691 255 R HA 0.543 4.883 4.340 0.000 0.000 0.259 255 R C -0.780 175.599 176.300 0.131 0.000 1.048 255 R CA -0.358 55.794 56.100 0.087 0.000 1.086 255 R CB 0.950 31.276 30.300 0.043 0.000 1.166 255 R HN 0.027 nan 8.270 nan 0.000 0.526 256 T N 3.684 118.232 114.554 -0.010 0.000 3.053 256 T HA 0.251 4.601 4.350 0.000 0.000 0.363 256 T C -2.415 172.167 174.700 -0.197 0.000 1.239 256 T CA -1.378 60.672 62.100 -0.083 0.000 1.071 256 T CB 1.054 69.882 68.868 -0.066 0.000 1.089 256 T HN 0.368 nan 8.240 nan 0.000 0.527 257 P HA 0.329 nan 4.420 nan 0.000 0.271 257 P C -0.537 176.546 177.300 -0.361 0.000 1.216 257 P CA -0.246 62.614 63.100 -0.400 0.000 0.771 257 P CB 1.196 32.563 31.700 -0.554 0.000 0.864 258 E N 0.885 120.877 120.200 -0.347 0.000 2.317 258 E HA 0.444 4.795 4.350 0.000 0.000 0.270 258 E C -0.987 175.424 176.600 -0.314 0.000 0.885 258 E CA -1.168 55.047 56.400 -0.309 0.000 0.760 258 E CB 2.348 31.916 29.700 -0.220 0.000 1.227 258 E HN 0.098 nan 8.360 nan 0.000 0.434 259 V N 1.927 121.660 119.914 -0.302 0.000 2.427 259 V HA 0.382 4.502 4.120 0.000 0.000 0.286 259 V C -0.346 175.769 176.094 0.035 0.000 1.034 259 V CA -0.354 61.871 62.300 -0.125 0.000 0.893 259 V CB 1.768 33.541 31.823 -0.084 0.000 0.982 259 V HN 0.703 nan 8.190 nan 0.000 0.452 260 T N 3.596 118.282 114.554 0.220 0.000 2.809 260 T HA 0.292 4.642 4.350 0.000 0.000 0.284 260 T C -0.621 174.364 174.700 0.475 0.000 0.992 260 T CA -0.267 62.019 62.100 0.310 0.000 0.957 260 T CB 1.101 70.107 68.868 0.229 0.000 0.942 260 T HN 0.760 nan 8.240 nan 0.000 0.439 261 c N 5.020 123.919 118.600 0.499 0.000 2.281 261 c HA 0.791 5.361 4.570 0.000 0.000 0.325 261 c C -0.323 174.010 174.090 0.405 0.000 1.282 261 c CA -0.193 56.370 56.329 0.390 0.000 1.640 261 c CB -1.103 41.555 42.510 0.247 0.000 2.288 261 c HN 0.743 nan 8.230 nan 0.000 0.507 262 V N 6.925 127.090 119.914 0.418 0.000 2.540 262 V HA 0.554 4.674 4.120 0.000 0.000 0.302 262 V C -0.379 175.940 176.094 0.374 0.000 1.035 262 V CA -0.472 62.088 62.300 0.432 0.000 0.873 262 V CB 1.803 33.936 31.823 0.517 0.000 0.992 262 V HN 0.688 nan 8.190 nan 0.000 0.428 263 V N 5.429 125.544 119.914 0.335 0.000 2.448 263 V HA 0.664 4.784 4.120 0.000 0.000 0.295 263 V C -0.059 176.174 176.094 0.231 0.000 1.025 263 V CA -0.525 61.901 62.300 0.210 0.000 0.859 263 V CB 1.723 33.608 31.823 0.105 0.000 0.988 263 V HN 0.775 nan 8.190 nan 0.000 0.431 264 V N 0.533 120.583 119.914 0.226 0.000 3.103 264 V HA 0.754 4.874 4.120 0.000 0.000 0.318 264 V C 0.009 176.200 176.094 0.161 0.000 1.114 264 V CA -0.839 61.592 62.300 0.218 0.000 1.020 264 V CB 1.759 33.743 31.823 0.269 0.000 1.085 264 V HN 0.767 nan 8.190 nan 0.000 0.446 265 D N -0.370 120.119 120.400 0.149 0.000 2.800 265 D HA -0.130 4.511 4.640 0.000 0.000 0.232 265 D C -0.106 176.263 176.300 0.116 0.000 1.137 265 D CA 0.944 55.015 54.000 0.119 0.000 0.718 265 D CB -1.241 39.619 40.800 0.100 0.000 1.084 265 D HN 0.650 nan 8.370 nan 0.000 0.432 266 V N 0.856 120.861 119.914 0.152 0.000 2.530 266 V HA 0.294 4.414 4.120 0.000 0.000 0.282 266 V C 1.196 177.428 176.094 0.229 0.000 1.048 266 V CA -0.154 62.239 62.300 0.155 0.000 0.997 266 V CB 1.641 33.558 31.823 0.157 0.000 0.987 266 V HN 0.383 nan 8.190 nan 0.000 0.477 267 S N 3.777 119.584 115.700 0.179 0.000 2.617 267 S HA 0.266 4.736 4.470 0.000 0.000 0.269 267 S C 1.005 175.790 174.600 0.310 0.000 1.292 267 S CA -0.390 57.940 58.200 0.217 0.000 1.010 267 S CB 0.551 63.827 63.200 0.127 0.000 0.944 267 S HN 0.734 nan 8.310 nan 0.000 0.536 268 H N 0.505 119.681 119.070 0.177 0.000 2.353 268 H HA -0.098 4.458 4.556 0.000 0.000 0.300 268 H C 2.019 177.399 175.328 0.086 0.000 1.090 268 H CA 1.951 58.111 56.048 0.187 0.000 1.327 268 H CB 0.031 29.879 29.762 0.144 0.000 1.383 268 H HN 0.865 nan 8.280 nan 0.000 0.508 269 E N 0.954 121.269 120.200 0.191 0.000 2.204 269 E HA -0.118 4.233 4.350 0.000 0.000 0.195 269 E C -0.126 176.506 176.600 0.053 0.000 0.990 269 E CA 0.978 57.436 56.400 0.096 0.000 0.821 269 E CB 0.226 29.968 29.700 0.070 0.000 0.750 269 E HN 0.330 nan 8.360 nan 0.000 0.477 270 D N -0.010 120.421 120.400 0.051 0.000 2.513 270 D HA 0.086 4.726 4.640 0.000 0.000 0.295 270 D C -2.092 174.200 176.300 -0.014 0.000 1.202 270 D CA -1.129 52.878 54.000 0.011 0.000 0.849 270 D CB 1.538 42.342 40.800 0.007 0.000 1.116 270 D HN 0.229 nan 8.370 nan 0.000 0.502 271 P HA -0.003 nan 4.420 nan 0.000 0.235 271 P C 0.261 177.467 177.300 -0.158 0.000 1.177 271 P CA 0.269 63.274 63.100 -0.158 0.000 0.785 271 P CB 0.976 32.491 31.700 -0.309 0.000 0.885 272 E N 0.479 120.616 120.200 -0.105 0.000 2.351 272 E HA 0.237 4.587 4.350 0.000 0.000 0.266 272 E C -0.480 176.070 176.600 -0.085 0.000 1.031 272 E CA -0.061 56.287 56.400 -0.085 0.000 0.911 272 E CB 1.032 30.696 29.700 -0.060 0.000 0.986 272 E HN -0.052 nan 8.360 nan 0.000 0.446 273 V N 4.330 124.194 119.914 -0.083 0.000 2.540 273 V HA 0.279 4.399 4.120 0.000 0.000 0.302 273 V C -0.072 175.939 176.094 -0.138 0.000 1.035 273 V CA -0.740 61.472 62.300 -0.147 0.000 0.873 273 V CB 1.883 33.597 31.823 -0.182 0.000 0.992 273 V HN 0.521 nan 8.190 nan 0.000 0.428 274 K N 3.902 124.178 120.400 -0.206 0.000 2.292 274 K HA 0.643 4.963 4.320 0.000 0.000 0.257 274 K C -1.614 174.823 176.600 -0.272 0.000 0.940 274 K CA -0.493 55.725 56.287 -0.115 0.000 0.811 274 K CB 1.264 33.740 32.500 -0.040 0.000 1.120 274 K HN 0.467 nan 8.250 nan 0.000 0.428 275 F N 2.366 122.315 119.950 -0.001 0.000 2.421 275 F HA 0.370 4.898 4.527 0.000 0.000 0.337 275 F C -0.040 175.734 175.800 -0.043 0.000 1.105 275 F CA -0.824 57.142 58.000 -0.057 0.000 1.049 275 F CB 1.535 40.530 39.000 -0.009 0.000 1.139 275 F HN 0.498 nan 8.300 nan 0.000 0.479 276 N N 1.921 120.645 118.700 0.040 0.000 2.284 276 N HA 0.464 5.204 4.740 0.000 0.000 0.300 276 N C -1.823 173.568 175.510 -0.198 0.000 1.047 276 N CA -0.664 52.369 53.050 -0.028 0.000 0.821 276 N CB 1.357 39.857 38.487 0.022 0.000 1.337 276 N HN 0.478 nan 8.380 nan 0.000 0.482 277 W N 1.567 122.705 121.300 -0.271 0.000 2.666 277 W HA 0.530 5.190 4.660 0.000 0.000 0.334 277 W C -0.958 175.240 176.519 -0.534 0.000 1.051 277 W CA -0.410 56.825 57.345 -0.183 0.000 1.224 277 W CB 1.020 30.459 29.460 -0.035 0.000 1.405 277 W HN 0.382 nan 8.180 nan 0.000 0.513 278 Y N 1.173 121.674 120.300 0.335 0.000 2.492 278 Y HA 0.628 5.178 4.550 0.000 0.000 0.346 278 Y C -0.530 175.447 175.900 0.129 0.000 0.997 278 Y CA -1.521 56.681 58.100 0.171 0.000 1.025 278 Y CB 1.542 40.051 38.460 0.082 0.000 1.263 278 Y HN -0.033 nan 8.280 nan 0.000 0.454 279 V N 2.759 122.758 119.914 0.142 0.000 2.407 279 V HA 0.264 4.384 4.120 0.000 0.000 0.291 279 V C -0.649 175.398 176.094 -0.078 0.000 1.018 279 V CA -1.082 61.156 62.300 -0.104 0.000 0.842 279 V CB 1.279 33.028 31.823 -0.123 0.000 0.996 279 V HN 0.914 nan 8.190 nan 0.000 0.426 280 D N 4.346 124.667 120.400 -0.132 0.000 2.737 280 D HA -0.208 4.432 4.640 0.000 0.000 0.233 280 D C 1.395 177.688 176.300 -0.012 0.000 1.155 280 D CA 1.937 55.892 54.000 -0.075 0.000 0.667 280 D CB -1.055 39.697 40.800 -0.080 0.000 1.060 280 D HN 1.414 nan 8.370 nan 0.000 0.427 281 G N -2.451 106.371 108.800 0.037 0.000 2.179 281 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 281 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 281 G C 0.365 175.354 174.900 0.148 0.000 0.977 281 G CA 0.248 45.368 45.100 0.033 0.000 0.641 281 G HN 0.618 nan 8.290 nan 0.000 0.533 282 V N 1.233 121.248 119.914 0.168 0.000 2.407 282 V HA 0.443 4.563 4.120 0.000 0.000 0.278 282 V C 0.737 176.953 176.094 0.204 0.000 1.037 282 V CA -0.633 61.764 62.300 0.162 0.000 0.900 282 V CB 1.682 33.543 31.823 0.063 0.000 0.983 282 V HN 0.430 nan 8.190 nan 0.000 0.459 283 E N 3.344 123.660 120.200 0.193 0.000 2.414 283 E HA 0.313 4.663 4.350 0.000 0.000 0.263 283 E C -0.433 176.105 176.600 -0.103 0.000 1.000 283 E CA -0.205 56.135 56.400 -0.100 0.000 0.914 283 E CB 1.091 30.717 29.700 -0.123 0.000 0.948 283 E HN 0.650 nan 8.360 nan 0.000 0.444 284 V N 2.247 122.080 119.914 -0.134 0.000 2.960 284 V HA 0.490 4.610 4.120 0.000 0.000 0.315 284 V C -0.399 175.631 176.094 -0.106 0.000 1.087 284 V CA -0.591 61.602 62.300 -0.179 0.000 0.982 284 V CB 1.711 33.469 31.823 -0.108 0.000 1.039 284 V HN 0.899 nan 8.190 nan 0.000 0.437 285 H N 1.072 120.137 119.070 -0.007 0.000 2.885 285 H HA 0.372 4.928 4.556 0.000 0.000 0.254 285 H C 0.367 175.679 175.328 -0.027 0.000 1.185 285 H CA -0.090 55.958 56.048 -0.000 0.000 1.029 285 H CB -0.883 28.882 29.762 0.005 0.000 1.743 285 H HN 0.661 nan 8.280 nan 0.000 0.632 286 N N 0.841 119.586 118.700 0.074 0.000 2.230 286 N HA 0.235 4.975 4.740 0.000 0.000 0.202 286 N C 0.443 175.886 175.510 -0.112 0.000 1.119 286 N CA 0.234 53.300 53.050 0.028 0.000 0.851 286 N CB 0.156 38.643 38.487 -0.001 0.000 0.990 286 N HN 0.397 nan 8.380 nan 0.000 0.497 287 A N 1.016 123.714 122.820 -0.204 0.000 2.492 287 A HA 0.292 4.612 4.320 0.000 0.000 0.236 287 A C -0.076 177.414 177.584 -0.157 0.000 1.078 287 A CA 0.110 51.946 52.037 -0.335 0.000 0.773 287 A CB 0.186 18.859 19.000 -0.545 0.000 1.023 287 A HN 0.319 nan 8.150 nan 0.000 0.504 288 K N 0.831 121.129 120.400 -0.172 0.000 2.483 288 K HA 0.441 4.761 4.320 0.000 0.000 0.256 288 K C -1.080 175.454 176.600 -0.110 0.000 0.961 288 K CA -0.035 56.189 56.287 -0.105 0.000 0.873 288 K CB 1.903 34.345 32.500 -0.097 0.000 1.107 288 K HN 0.652 nan 8.250 nan 0.000 0.432 289 T N 3.049 117.553 114.554 -0.083 0.000 2.795 289 T HA 0.315 4.665 4.350 0.000 0.000 0.282 289 T C -0.352 174.325 174.700 -0.039 0.000 0.980 289 T CA -0.779 61.252 62.100 -0.115 0.000 1.012 289 T CB 0.828 69.647 68.868 -0.082 0.000 0.936 289 T HN 0.267 nan 8.240 nan 0.000 0.457 290 K N 3.439 123.823 120.400 -0.026 0.000 2.118 290 K HA 0.453 4.773 4.320 0.000 0.000 0.264 290 K C -2.227 174.404 176.600 0.052 0.000 1.000 290 K CA -1.826 54.470 56.287 0.015 0.000 0.929 290 K CB 0.320 32.832 32.500 0.020 0.000 1.021 290 K HN 0.339 nan 8.250 nan 0.000 0.463 291 P HA -0.016 nan 4.420 nan 0.000 0.269 291 P C -0.920 176.429 177.300 0.082 0.000 1.215 291 P CA -0.286 62.847 63.100 0.055 0.000 0.780 291 P CB 0.440 32.161 31.700 0.035 0.000 0.898 292 R N 0.915 121.459 120.500 0.072 0.000 2.640 292 R HA 0.140 4.480 4.340 0.000 0.000 0.270 292 R C -0.428 176.011 176.300 0.233 0.000 1.024 292 R CA 0.221 56.399 56.100 0.129 0.000 1.085 292 R CB -0.080 30.193 30.300 -0.045 0.000 0.963 292 R HN 0.422 nan 8.270 nan 0.000 0.426 293 E N 1.483 121.859 120.200 0.293 0.000 2.155 293 E HA 0.071 4.421 4.350 0.000 0.000 0.264 293 E C -1.158 175.557 176.600 0.191 0.000 0.886 293 E CA -0.633 55.909 56.400 0.238 0.000 0.752 293 E CB 1.798 31.581 29.700 0.138 0.000 1.133 293 E HN 0.569 nan 8.360 nan 0.000 0.414 294 E N 3.135 123.336 120.200 0.002 0.000 2.415 294 E HA -0.051 4.299 4.350 0.000 0.000 0.263 294 E C -0.320 176.188 176.600 -0.155 0.000 0.995 294 E CA -0.160 55.972 56.400 -0.445 0.000 0.915 294 E CB 0.555 29.918 29.700 -0.562 0.000 0.951 294 E HN 0.320 nan 8.360 nan 0.000 0.449 295 Q N 2.623 122.348 119.800 -0.125 0.000 2.199 295 Q HA 0.049 4.390 4.340 0.000 0.000 0.232 295 Q C 0.393 176.403 176.000 0.016 0.000 0.969 295 Q CA -0.225 55.586 55.803 0.014 0.000 0.925 295 Q CB 0.150 28.914 28.738 0.043 0.000 1.198 295 Q HN 0.697 nan 8.270 nan 0.000 0.494 296 Y N 1.262 121.540 120.300 -0.037 0.000 2.574 296 Y HA -0.149 4.401 4.550 0.000 0.000 0.294 296 Y C 1.363 177.244 175.900 -0.033 0.000 1.142 296 Y CA 1.192 59.273 58.100 -0.031 0.000 1.314 296 Y CB 0.050 38.498 38.460 -0.021 0.000 0.991 296 Y HN 0.626 nan 8.280 nan 0.000 0.555 297 N N -2.153 116.591 118.700 0.074 0.000 2.276 297 N HA 0.026 4.766 4.740 0.000 0.000 0.212 297 N C 0.205 175.698 175.510 -0.029 0.000 1.127 297 N CA 0.661 53.727 53.050 0.026 0.000 0.834 297 N CB 0.012 38.523 38.487 0.039 0.000 1.014 297 N HN -0.076 nan 8.380 nan 0.000 0.491 298 S N -1.715 113.942 115.700 -0.072 0.000 3.490 298 S HA -0.172 4.299 4.470 0.000 0.000 0.301 298 S C 0.168 174.741 174.600 -0.045 0.000 1.233 298 S CA 1.146 59.277 58.200 -0.116 0.000 0.914 298 S CB -2.414 60.661 63.200 -0.208 0.000 1.047 298 S HN 0.901 nan 8.310 nan 0.000 0.602 299 T N -1.236 113.302 114.554 -0.026 0.000 2.950 299 T HA 0.760 5.110 4.350 0.000 0.000 0.288 299 T C -0.391 174.253 174.700 -0.094 0.000 1.035 299 T CA -0.702 61.422 62.100 0.040 0.000 1.028 299 T CB 1.203 70.119 68.868 0.080 0.000 1.109 299 T HN 0.129 nan 8.240 nan 0.000 0.514 300 Y N 0.070 120.435 120.300 0.109 0.000 2.376 300 Y HA 0.610 5.160 4.550 0.000 0.000 0.325 300 Y C 0.904 176.862 175.900 0.097 0.000 1.199 300 Y CA -0.986 57.162 58.100 0.081 0.000 1.206 300 Y CB 1.425 39.912 38.460 0.045 0.000 1.229 300 Y HN 0.625 nan 8.280 nan 0.000 0.480 301 R N 1.727 122.385 120.500 0.263 0.000 2.437 301 R HA 0.760 5.100 4.340 0.000 0.000 0.310 301 R C -2.213 174.231 176.300 0.241 0.000 0.955 301 R CA -0.612 55.623 56.100 0.224 0.000 0.851 301 R CB 1.094 31.497 30.300 0.172 0.000 1.161 301 R HN 0.568 nan 8.270 nan 0.000 0.446 302 V N 4.389 124.463 119.914 0.266 0.000 2.588 302 V HA 0.479 4.599 4.120 0.000 0.000 0.304 302 V C -0.595 175.722 176.094 0.371 0.000 1.042 302 V CA -0.904 61.584 62.300 0.312 0.000 0.877 302 V CB 1.865 33.909 31.823 0.369 0.000 0.996 302 V HN 0.478 nan 8.190 nan 0.000 0.425 303 V N 2.623 122.668 119.914 0.218 0.000 2.495 303 V HA 0.678 4.798 4.120 0.000 0.000 0.298 303 V C -0.008 176.006 176.094 -0.133 0.000 1.031 303 V CA -0.301 62.067 62.300 0.115 0.000 0.871 303 V CB 1.906 33.783 31.823 0.089 0.000 0.988 303 V HN 0.899 nan 8.190 nan 0.000 0.432 304 S N 3.326 118.868 115.700 -0.264 0.000 2.502 304 S HA 0.761 5.231 4.470 0.000 0.000 0.304 304 S C -0.924 173.689 174.600 0.023 0.000 1.097 304 S CA -0.458 57.548 58.200 -0.323 0.000 1.045 304 S CB 1.571 64.278 63.200 -0.822 0.000 1.019 304 S HN 0.501 nan 8.310 nan 0.000 0.481 305 V N 5.627 125.477 119.914 -0.107 0.000 2.384 305 V HA 0.515 4.635 4.120 0.000 0.000 0.287 305 V C -0.495 175.338 176.094 -0.435 0.000 1.020 305 V CA -0.779 61.410 62.300 -0.185 0.000 0.850 305 V CB 1.182 32.921 31.823 -0.140 0.000 0.987 305 V HN 0.782 nan 8.190 nan 0.000 0.436 306 L N 4.770 125.573 121.223 -0.700 0.000 2.272 306 L HA 0.526 4.866 4.340 0.000 0.000 0.289 306 L C 0.573 177.164 176.870 -0.466 0.000 1.032 306 L CA 0.594 54.955 54.840 -0.799 0.000 0.810 306 L CB 1.575 42.819 42.059 -1.358 0.000 1.205 306 L HN 0.713 nan 8.230 nan 0.000 0.422 307 T N 4.984 119.336 114.554 -0.336 0.000 2.799 307 T HA 0.377 4.727 4.350 0.000 0.000 0.296 307 T C -0.087 174.481 174.700 -0.220 0.000 0.947 307 T CA -0.107 61.845 62.100 -0.247 0.000 1.141 307 T CB 0.417 69.184 68.868 -0.168 0.000 0.891 307 T HN 0.521 nan 8.240 nan 0.000 0.533 308 V N 3.447 123.210 119.914 -0.252 0.000 2.732 308 V HA 0.660 4.780 4.120 0.000 0.000 0.310 308 V C -0.247 175.790 176.094 -0.095 0.000 1.053 308 V CA -1.215 60.983 62.300 -0.169 0.000 0.957 308 V CB 1.044 32.666 31.823 -0.335 0.000 1.018 308 V HN 0.734 nan 8.190 nan 0.000 0.452 309 L N 3.651 124.907 121.223 0.055 0.000 2.331 309 L HA 0.424 4.764 4.340 0.000 0.000 0.278 309 L C 1.496 178.449 176.870 0.138 0.000 1.106 309 L CA -0.419 54.489 54.840 0.113 0.000 0.824 309 L CB 0.396 42.545 42.059 0.149 0.000 1.142 309 L HN 0.833 nan 8.230 nan 0.000 0.443 310 H N 1.427 120.543 119.070 0.077 0.000 2.292 310 H HA -0.261 4.295 4.556 0.000 0.000 0.292 310 H C 1.867 177.290 175.328 0.159 0.000 1.100 310 H CA 2.356 58.464 56.048 0.100 0.000 1.238 310 H CB -0.203 29.601 29.762 0.070 0.000 1.355 310 H HN 0.620 nan 8.280 nan 0.000 0.484 311 Q N 0.271 120.234 119.800 0.271 0.000 2.124 311 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 311 Q C 1.676 177.783 176.000 0.178 0.000 0.977 311 Q CA 1.549 57.466 55.803 0.191 0.000 0.850 311 Q CB -0.009 28.811 28.738 0.137 0.000 0.901 311 Q HN 0.497 nan 8.270 nan 0.000 0.429 312 D N -0.405 120.119 120.400 0.206 0.000 2.117 312 D HA -0.152 4.488 4.640 0.000 0.000 0.198 312 D C 1.227 177.690 176.300 0.271 0.000 0.982 312 D CA 0.740 54.867 54.000 0.213 0.000 0.828 312 D CB -0.384 40.577 40.800 0.269 0.000 0.967 312 D HN 0.367 nan 8.370 nan 0.000 0.464 313 W N 1.361 122.759 121.300 0.164 0.000 2.355 313 W HA -0.118 4.542 4.660 0.000 0.000 0.309 313 W C 1.710 178.284 176.519 0.091 0.000 1.206 313 W CA 0.791 58.226 57.345 0.149 0.000 1.284 313 W CB -0.331 29.142 29.460 0.022 0.000 1.145 313 W HN -0.018 nan 8.180 nan 0.000 0.502 314 L N 1.003 122.350 121.223 0.206 0.000 2.141 314 L HA -0.212 4.128 4.340 0.000 0.000 0.209 314 L C 1.704 178.583 176.870 0.015 0.000 1.094 314 L CA 0.982 55.875 54.840 0.088 0.000 0.763 314 L CB -1.015 41.122 42.059 0.131 0.000 0.908 314 L HN -0.095 nan 8.230 nan 0.000 0.437 315 N N 0.578 119.298 118.700 0.034 0.000 2.521 315 N HA -0.007 4.733 4.740 0.000 0.000 0.188 315 N C 1.291 176.771 175.510 -0.051 0.000 1.146 315 N CA 0.953 54.008 53.050 0.008 0.000 0.893 315 N CB 0.274 38.781 38.487 0.033 0.000 0.975 315 N HN 0.401 nan 8.380 nan 0.000 0.451 316 G N 0.722 109.441 108.800 -0.135 0.000 2.160 316 G HA2 -0.312 3.648 3.960 0.000 0.000 0.251 316 G HA3 -0.312 3.648 3.960 0.000 0.000 0.251 316 G C 0.008 174.798 174.900 -0.183 0.000 1.008 316 G CA -0.115 44.863 45.100 -0.203 0.000 0.724 316 G HN 0.296 nan 8.290 nan 0.000 0.514 317 K N 0.480 120.790 120.400 -0.151 0.000 2.436 317 K HA 0.219 4.539 4.320 0.000 0.000 0.275 317 K C 0.472 176.874 176.600 -0.329 0.000 0.999 317 K CA 0.344 56.496 56.287 -0.225 0.000 0.980 317 K CB 0.644 33.000 32.500 -0.240 0.000 0.919 317 K HN 0.506 nan 8.250 nan 0.000 0.484 318 E N 2.021 122.024 120.200 -0.329 0.000 2.216 318 E HA 0.169 4.519 4.350 0.000 0.000 0.279 318 E C -1.176 175.241 176.600 -0.305 0.000 0.997 318 E CA -0.505 55.770 56.400 -0.208 0.000 0.817 318 E CB 0.858 30.501 29.700 -0.095 0.000 1.096 318 E HN 0.323 nan 8.360 nan 0.000 0.393 319 Y N 1.874 122.276 120.300 0.171 0.000 2.356 319 Y HA 0.246 4.796 4.550 0.000 0.000 0.334 319 Y C 0.202 176.269 175.900 0.278 0.000 0.958 319 Y CA -0.656 57.622 58.100 0.295 0.000 1.196 319 Y CB 1.223 39.919 38.460 0.393 0.000 1.137 319 Y HN 0.203 nan 8.280 nan 0.000 0.485 320 K N 3.488 124.112 120.400 0.373 0.000 2.265 320 K HA 0.451 4.771 4.320 0.000 0.000 0.267 320 K C -1.110 175.575 176.600 0.142 0.000 0.994 320 K CA -0.522 55.907 56.287 0.236 0.000 0.860 320 K CB 0.884 33.490 32.500 0.176 0.000 1.099 320 K HN 0.795 nan 8.250 nan 0.000 0.448 321 c N 5.488 123.977 118.600 -0.184 0.000 2.325 321 c HA 0.369 4.939 4.570 0.000 0.000 0.347 321 c C -0.289 173.652 174.090 -0.249 0.000 1.263 321 c CA -0.550 55.411 56.329 -0.613 0.000 1.806 321 c CB -0.497 41.581 42.510 -0.720 0.000 2.405 321 c HN 0.881 nan 8.230 nan 0.000 0.537 322 K N 5.152 125.450 120.400 -0.170 0.000 2.274 322 K HA 0.694 5.014 4.320 0.000 0.000 0.262 322 K C -1.429 175.075 176.600 -0.160 0.000 0.961 322 K CA -0.461 55.782 56.287 -0.074 0.000 0.833 322 K CB 1.248 33.814 32.500 0.110 0.000 1.102 322 K HN 0.591 nan 8.250 nan 0.000 0.436 323 V N 3.316 123.107 119.914 -0.205 0.000 2.444 323 V HA 0.318 4.438 4.120 0.000 0.000 0.294 323 V C -0.800 175.151 176.094 -0.239 0.000 1.022 323 V CA -0.748 61.353 62.300 -0.332 0.000 0.850 323 V CB 1.664 33.257 31.823 -0.382 0.000 0.992 323 V HN 0.817 nan 8.190 nan 0.000 0.426 324 S N 5.144 120.699 115.700 -0.242 0.000 2.454 324 S HA 0.601 5.071 4.470 0.000 0.000 0.306 324 S C -0.495 174.010 174.600 -0.160 0.000 1.100 324 S CA -0.743 57.364 58.200 -0.156 0.000 1.087 324 S CB 1.288 64.429 63.200 -0.099 0.000 1.019 324 S HN 0.826 nan 8.310 nan 0.000 0.480 325 N N 1.296 119.928 118.700 -0.114 0.000 2.371 325 N HA 0.187 4.928 4.740 0.000 0.000 0.280 325 N C -0.307 175.168 175.510 -0.060 0.000 1.084 325 N CA -0.483 52.513 53.050 -0.090 0.000 0.892 325 N CB 1.378 39.811 38.487 -0.091 0.000 1.653 325 N HN 0.372 nan 8.380 nan 0.000 0.480 326 K N 1.276 121.649 120.400 -0.045 0.000 2.515 326 K HA 0.031 4.351 4.320 0.000 0.000 0.196 326 K C 1.436 178.022 176.600 -0.023 0.000 1.038 326 K CA 1.033 57.301 56.287 -0.031 0.000 0.967 326 K CB 0.115 32.599 32.500 -0.025 0.000 0.780 326 K HN 0.530 nan 8.250 nan 0.000 0.483 327 A N 0.700 123.507 122.820 -0.021 0.000 2.208 327 A HA 0.107 4.428 4.320 0.000 0.000 0.209 327 A C 0.558 178.129 177.584 -0.021 0.000 1.161 327 A CA 0.126 52.155 52.037 -0.013 0.000 0.782 327 A CB -0.095 18.905 19.000 -0.001 0.000 0.816 327 A HN 0.106 nan 8.150 nan 0.000 0.477 328 L N -0.240 120.963 121.223 -0.034 0.000 2.334 328 L HA 0.285 4.625 4.340 0.000 0.000 0.277 328 L C -1.404 175.445 176.870 -0.034 0.000 1.075 328 L CA -1.708 53.108 54.840 -0.039 0.000 0.804 328 L CB 1.019 43.044 42.059 -0.056 0.000 1.174 328 L HN 0.055 nan 8.230 nan 0.000 0.438 329 P HA 0.103 nan 4.420 nan 0.000 0.227 329 P C -0.376 176.905 177.300 -0.032 0.000 1.161 329 P CA 0.396 63.480 63.100 -0.027 0.000 0.788 329 P CB 0.518 32.204 31.700 -0.024 0.000 0.822 330 A N -0.813 121.983 122.820 -0.040 0.000 2.574 330 A HA 0.620 4.940 4.320 0.000 0.000 0.297 330 A C -3.003 174.546 177.584 -0.057 0.000 1.062 330 A CA -1.567 50.444 52.037 -0.044 0.000 0.686 330 A CB 0.375 19.350 19.000 -0.042 0.000 1.285 330 A HN -0.218 nan 8.150 nan 0.000 0.403 331 P HA 0.276 nan 4.420 nan 0.000 0.267 331 P C -0.727 176.521 177.300 -0.087 0.000 1.200 331 P CA 0.280 63.333 63.100 -0.078 0.000 0.772 331 P CB 0.291 31.950 31.700 -0.068 0.000 0.855 332 I N 2.231 122.735 120.570 -0.110 0.000 2.342 332 I HA 0.162 4.332 4.170 0.000 0.000 0.291 332 I C 0.812 176.857 176.117 -0.120 0.000 1.010 332 I CA -0.042 61.188 61.300 -0.117 0.000 1.308 332 I CB 0.593 38.510 38.000 -0.138 0.000 1.400 332 I HN 0.235 nan 8.210 nan 0.000 0.488 333 E N 6.556 126.693 120.200 -0.105 0.000 2.179 333 E HA 0.448 4.798 4.350 0.000 0.000 0.275 333 E C -0.909 175.634 176.600 -0.095 0.000 0.945 333 E CA -1.003 55.338 56.400 -0.098 0.000 0.792 333 E CB 1.674 31.320 29.700 -0.090 0.000 1.125 333 E HN 0.273 nan 8.360 nan 0.000 0.397 334 K N 1.711 122.057 120.400 -0.090 0.000 2.371 334 K HA 0.502 4.822 4.320 0.000 0.000 0.251 334 K C -0.784 175.810 176.600 -0.010 0.000 0.934 334 K CA -0.677 55.571 56.287 -0.065 0.000 0.798 334 K CB 2.265 34.712 32.500 -0.088 0.000 1.204 334 K HN 0.398 nan 8.250 nan 0.000 0.427 335 T N 2.199 116.763 114.554 0.018 0.000 2.863 335 T HA 0.632 4.982 4.350 0.000 0.000 0.285 335 T C -0.436 174.328 174.700 0.106 0.000 1.009 335 T CA -0.585 61.558 62.100 0.072 0.000 0.989 335 T CB 1.300 70.191 68.868 0.037 0.000 1.004 335 T HN 0.469 nan 8.240 nan 0.000 0.455 336 I N 2.225 122.912 120.570 0.195 0.000 2.802 336 I HA 0.694 4.864 4.170 0.000 0.000 0.298 336 I C -0.756 175.513 176.117 0.253 0.000 1.176 336 I CA -0.269 61.169 61.300 0.230 0.000 1.025 336 I CB 1.960 40.137 38.000 0.296 0.000 1.243 336 I HN 0.890 nan 8.210 nan 0.000 0.424 337 S N 4.797 120.550 115.700 0.090 0.000 2.727 337 S HA 0.421 4.891 4.470 0.000 0.000 0.278 337 S C -1.100 173.201 174.600 -0.498 0.000 1.186 337 S CA -0.975 57.038 58.200 -0.312 0.000 0.836 337 S CB 1.492 64.553 63.200 -0.231 0.000 1.186 337 S HN 0.660 nan 8.310 nan 0.000 0.499 338 K N 0.770 120.599 120.400 -0.951 0.000 2.401 338 K HA 0.533 4.853 4.320 0.000 0.000 0.278 338 K C 0.496 176.989 176.600 -0.178 0.000 1.018 338 K CA -0.007 55.984 56.287 -0.493 0.000 0.981 338 K CB 0.406 32.512 32.500 -0.656 0.000 0.933 338 K HN 0.865 nan 8.250 nan 0.000 0.477 339 A N 4.367 127.162 122.820 -0.043 0.000 2.587 339 A HA -0.023 4.297 4.320 0.000 0.000 0.233 339 A C -0.389 177.259 177.584 0.107 0.000 1.049 339 A CA 0.434 52.493 52.037 0.037 0.000 0.754 339 A CB 0.045 19.066 19.000 0.035 0.000 0.977 339 A HN 0.765 nan 8.150 nan 0.000 0.509 340 K N 0.958 121.443 120.400 0.142 0.000 2.270 340 K HA 0.549 4.869 4.320 0.000 0.000 0.276 340 K C 0.459 177.214 176.600 0.258 0.000 1.023 340 K CA 0.724 57.099 56.287 0.145 0.000 0.955 340 K CB 0.961 33.504 32.500 0.072 0.000 0.975 340 K HN 1.301 nan 8.250 nan 0.000 0.471 341 G N 0.937 109.846 108.800 0.182 0.000 2.347 341 G HA2 -0.071 3.889 3.960 0.000 0.000 0.321 341 G HA3 -0.071 3.889 3.960 0.000 0.000 0.321 341 G C -1.733 173.212 174.900 0.076 0.000 1.412 341 G CA -1.027 44.092 45.100 0.032 0.000 0.990 341 G HN 0.303 nan 8.290 nan 0.000 0.637 342 Q N 0.380 120.158 119.800 -0.038 0.000 2.296 342 Q HA 0.375 4.715 4.340 0.000 0.000 0.262 342 Q C -2.139 173.955 176.000 0.155 0.000 0.981 342 Q CA -1.345 54.488 55.803 0.049 0.000 0.905 342 Q CB 0.959 29.702 28.738 0.009 0.000 1.186 342 Q HN 0.310 nan 8.270 nan 0.000 0.399 343 P HA 0.105 nan 4.420 nan 0.000 0.268 343 P C -0.521 176.949 177.300 0.283 0.000 1.205 343 P CA 0.253 63.556 63.100 0.339 0.000 0.771 343 P CB 0.681 32.534 31.700 0.254 0.000 0.858 344 R N 1.620 122.334 120.500 0.356 0.000 2.561 344 R HA 0.258 4.598 4.340 0.000 0.000 0.297 344 R C -0.186 176.241 176.300 0.212 0.000 0.969 344 R CA -0.849 55.397 56.100 0.242 0.000 0.879 344 R CB 2.020 32.447 30.300 0.210 0.000 1.178 344 R HN 0.509 nan 8.270 nan 0.000 0.445 345 E N 5.045 125.332 120.200 0.145 0.000 2.299 345 E HA 0.118 4.468 4.350 0.000 0.000 0.272 345 E C -1.967 174.650 176.600 0.030 0.000 1.043 345 E CA -1.752 54.703 56.400 0.092 0.000 0.895 345 E CB 0.688 30.439 29.700 0.086 0.000 1.011 345 E HN 0.159 nan 8.360 nan 0.000 0.432 346 P HA -0.035 nan 4.420 nan 0.000 0.268 346 P C -1.236 176.011 177.300 -0.088 0.000 1.204 346 P CA 0.354 63.433 63.100 -0.035 0.000 0.768 346 P CB 0.508 32.088 31.700 -0.200 0.000 0.842 347 Q N 1.045 120.779 119.800 -0.111 0.000 2.278 347 Q HA 0.454 4.794 4.340 0.000 0.000 0.257 347 Q C -0.717 174.986 176.000 -0.495 0.000 0.928 347 Q CA -0.739 54.862 55.803 -0.336 0.000 0.932 347 Q CB 1.399 29.963 28.738 -0.289 0.000 1.221 347 Q HN 0.199 nan 8.270 nan 0.000 0.434 348 V N 3.956 123.514 119.914 -0.593 0.000 2.378 348 V HA 0.385 4.505 4.120 0.000 0.000 0.288 348 V C -1.209 174.611 176.094 -0.456 0.000 1.016 348 V CA -0.777 61.268 62.300 -0.425 0.000 0.840 348 V CB 0.179 31.826 31.823 -0.292 0.000 0.994 348 V HN 0.622 nan 8.190 nan 0.000 0.431 349 Y N 2.015 122.300 120.300 -0.026 0.000 2.391 349 Y HA 0.632 5.182 4.550 0.000 0.000 0.341 349 Y C 0.656 176.580 175.900 0.040 0.000 0.965 349 Y CA -1.001 57.103 58.100 0.008 0.000 1.067 349 Y CB 2.247 40.715 38.460 0.013 0.000 1.199 349 Y HN 0.677 nan 8.280 nan 0.000 0.450 350 T N 1.866 116.557 114.554 0.229 0.000 2.867 350 T HA 0.853 5.203 4.350 0.000 0.000 0.282 350 T C -0.841 173.985 174.700 0.210 0.000 1.000 350 T CA -0.787 61.446 62.100 0.222 0.000 1.042 350 T CB 0.842 69.845 68.868 0.225 0.000 0.973 350 T HN 0.512 nan 8.240 nan 0.000 0.465 351 L N 3.658 124.997 121.223 0.194 0.000 2.406 351 L HA 0.496 4.836 4.340 0.000 0.000 0.272 351 L C -2.417 174.477 176.870 0.039 0.000 0.980 351 L CA -2.464 52.452 54.840 0.126 0.000 0.831 351 L CB 2.449 44.585 42.059 0.129 0.000 1.253 351 L HN 0.479 nan 8.230 nan 0.000 0.406 352 P HA 0.238 nan 4.420 nan 0.000 0.272 352 P C -2.596 174.554 177.300 -0.249 0.000 1.240 352 P CA -1.414 61.576 63.100 -0.183 0.000 0.791 352 P CB -0.457 31.281 31.700 0.062 0.000 0.978 353 P HA -0.036 nan 4.420 nan 0.000 0.264 353 P C 0.437 177.646 177.300 -0.153 0.000 1.179 353 P CA 0.452 63.358 63.100 -0.322 0.000 0.763 353 P CB 0.032 31.472 31.700 -0.433 0.000 0.806 354 S N 2.520 118.156 115.700 -0.108 0.000 2.563 354 S HA -0.014 4.456 4.470 0.000 0.000 0.284 354 S C 1.568 176.143 174.600 -0.043 0.000 1.331 354 S CA -0.277 57.889 58.200 -0.057 0.000 1.047 354 S CB 0.170 63.339 63.200 -0.052 0.000 0.859 354 S HN 0.245 nan 8.310 nan 0.000 0.514 355 R N 2.804 123.297 120.500 -0.011 0.000 2.127 355 R HA -0.117 4.223 4.340 0.000 0.000 0.238 355 R C 1.292 177.590 176.300 -0.004 0.000 1.134 355 R CA 2.098 58.203 56.100 0.007 0.000 0.975 355 R CB -0.826 29.486 30.300 0.020 0.000 0.865 355 R HN 0.738 nan 8.270 nan 0.000 0.447 356 D N 0.208 120.600 120.400 -0.014 0.000 2.264 356 D HA -0.133 4.507 4.640 0.000 0.000 0.208 356 D C 1.609 177.893 176.300 -0.025 0.000 0.966 356 D CA 0.711 54.701 54.000 -0.016 0.000 0.864 356 D CB -0.009 40.780 40.800 -0.018 0.000 0.933 356 D HN 0.356 nan 8.370 nan 0.000 0.499 357 E N 0.135 120.311 120.200 -0.041 0.000 2.371 357 E HA -0.008 4.342 4.350 0.000 0.000 0.194 357 E C 1.291 177.863 176.600 -0.046 0.000 1.012 357 E CA 0.117 56.483 56.400 -0.056 0.000 0.860 357 E CB 0.115 29.761 29.700 -0.089 0.000 0.811 357 E HN 0.285 nan 8.360 nan 0.000 0.502 358 L N 0.526 121.734 121.223 -0.026 0.000 2.650 358 L HA -0.012 4.328 4.340 0.000 0.000 0.235 358 L C 1.824 178.701 176.870 0.011 0.000 1.149 358 L CA 0.392 55.233 54.840 0.002 0.000 0.887 358 L CB 0.145 42.230 42.059 0.043 0.000 1.021 358 L HN 0.076 nan 8.230 nan 0.000 0.441 359 T N -1.518 113.035 114.554 -0.002 0.000 2.985 359 T HA -0.021 4.330 4.350 0.000 0.000 0.266 359 T C 0.957 175.653 174.700 -0.005 0.000 1.076 359 T CA 0.683 62.782 62.100 -0.001 0.000 1.135 359 T CB 0.082 68.947 68.868 -0.006 0.000 0.890 359 T HN 0.047 nan 8.240 nan 0.000 0.480 360 K N 1.504 121.895 120.400 -0.015 0.000 2.107 360 K HA 0.324 4.644 4.320 0.000 0.000 0.251 360 K C 1.002 177.594 176.600 -0.013 0.000 1.012 360 K CA -0.115 56.160 56.287 -0.020 0.000 0.920 360 K CB 0.316 32.795 32.500 -0.036 0.000 1.033 360 K HN 0.036 nan 8.250 nan 0.000 0.478 361 N N 0.202 118.895 118.700 -0.012 0.000 2.270 361 N HA -0.103 4.637 4.740 0.000 0.000 0.181 361 N C -0.292 175.211 175.510 -0.012 0.000 1.016 361 N CA 0.791 53.838 53.050 -0.005 0.000 0.870 361 N CB 0.285 38.769 38.487 -0.004 0.000 0.979 361 N HN 0.375 nan 8.380 nan 0.000 0.431 362 Q N 0.800 120.581 119.800 -0.032 0.000 2.345 362 Q HA 0.483 4.823 4.340 0.000 0.000 0.268 362 Q C -0.865 175.080 176.000 -0.090 0.000 1.054 362 Q CA -0.700 55.069 55.803 -0.056 0.000 0.835 362 Q CB 2.959 31.660 28.738 -0.061 0.000 1.339 362 Q HN -0.012 nan 8.270 nan 0.000 0.447 363 V N -1.691 118.140 119.914 -0.138 0.000 3.074 363 V HA 0.730 4.850 4.120 0.000 0.000 0.314 363 V C -0.574 175.348 176.094 -0.286 0.000 1.117 363 V CA -0.795 61.380 62.300 -0.209 0.000 1.014 363 V CB 2.211 33.878 31.823 -0.260 0.000 1.057 363 V HN 0.682 nan 8.190 nan 0.000 0.438 364 S N 3.212 118.728 115.700 -0.306 0.000 2.474 364 S HA 0.698 5.168 4.470 0.000 0.000 0.321 364 S C -0.457 173.909 174.600 -0.389 0.000 1.080 364 S CA -0.528 57.489 58.200 -0.304 0.000 1.106 364 S CB 0.727 63.806 63.200 -0.201 0.000 0.984 364 S HN 0.672 nan 8.310 nan 0.000 0.464 365 L N 3.249 124.187 121.223 -0.474 0.000 2.275 365 L HA 0.484 4.824 4.340 0.000 0.000 0.288 365 L C 0.119 176.859 176.870 -0.217 0.000 1.046 365 L CA -0.458 54.111 54.840 -0.452 0.000 0.805 365 L CB 1.073 42.744 42.059 -0.647 0.000 1.193 365 L HN 0.475 nan 8.230 nan 0.000 0.426 366 T N 1.477 116.047 114.554 0.027 0.000 2.824 366 T HA 0.251 4.601 4.350 0.000 0.000 0.280 366 T C -0.604 174.349 174.700 0.421 0.000 0.995 366 T CA -0.332 61.911 62.100 0.238 0.000 1.009 366 T CB 1.618 70.598 68.868 0.186 0.000 0.955 366 T HN 0.624 nan 8.240 nan 0.000 0.452 367 c N 5.517 124.418 118.600 0.501 0.000 2.293 367 c HA 0.713 5.283 4.570 0.000 0.000 0.323 367 c C -0.389 173.823 174.090 0.203 0.000 1.240 367 c CA -0.965 55.538 56.329 0.290 0.000 1.497 367 c CB -1.256 41.306 42.510 0.087 0.000 2.171 367 c HN 0.840 nan 8.230 nan 0.000 0.465 368 L N 8.119 129.422 121.223 0.132 0.000 2.264 368 L HA 0.740 5.080 4.340 0.000 0.000 0.289 368 L C -0.687 176.162 176.870 -0.035 0.000 1.044 368 L CA 0.268 55.063 54.840 -0.075 0.000 0.807 368 L CB 1.330 43.345 42.059 -0.074 0.000 1.192 368 L HN 0.493 nan 8.230 nan 0.000 0.425 369 V N 5.878 125.772 119.914 -0.032 0.000 2.378 369 V HA 0.592 4.713 4.120 0.000 0.000 0.288 369 V C -0.239 176.012 176.094 0.262 0.000 1.016 369 V CA -0.640 61.694 62.300 0.057 0.000 0.840 369 V CB 1.082 32.914 31.823 0.015 0.000 0.994 369 V HN 0.890 nan 8.190 nan 0.000 0.431 370 K N 2.208 122.735 120.400 0.212 0.000 2.444 370 K HA 0.846 5.166 4.320 0.000 0.000 0.252 370 K C 0.519 177.214 176.600 0.159 0.000 0.993 370 K CA -0.417 55.994 56.287 0.207 0.000 0.847 370 K CB 2.071 34.635 32.500 0.107 0.000 1.340 370 K HN 0.986 nan 8.250 nan 0.000 0.446 371 G N 0.870 109.702 108.800 0.053 0.000 2.176 371 G HA2 -0.262 3.698 3.960 0.000 0.000 0.252 371 G HA3 -0.262 3.698 3.960 0.000 0.000 0.252 371 G C -0.399 174.555 174.900 0.090 0.000 1.024 371 G CA 0.662 45.786 45.100 0.040 0.000 0.755 371 G HN 0.646 nan 8.290 nan 0.000 0.507 372 F N -1.404 118.586 119.950 0.067 0.000 2.432 372 F HA 0.871 5.398 4.527 0.000 0.000 0.329 372 F C -0.258 175.700 175.800 0.262 0.000 1.076 372 F CA -2.490 55.498 58.000 -0.021 0.000 1.018 372 F CB 1.269 40.035 39.000 -0.389 0.000 1.201 372 F HN 0.112 nan 8.300 nan 0.000 0.489 373 Y N 2.905 123.434 120.300 0.382 0.000 2.482 373 Y HA 0.466 5.017 4.550 0.000 0.000 0.334 373 Y C -2.778 173.419 175.900 0.495 0.000 1.091 373 Y CA -2.350 56.016 58.100 0.442 0.000 1.027 373 Y CB 2.451 41.075 38.460 0.272 0.000 1.306 373 Y HN 0.494 nan 8.280 nan 0.000 0.446 374 P HA 0.075 nan 4.420 nan 0.000 0.286 374 P C 0.296 177.561 177.300 -0.059 0.000 1.293 374 P CA 0.189 62.935 63.100 -0.590 0.000 0.770 374 P CB 0.759 32.207 31.700 -0.419 0.000 1.206 375 S N -2.594 112.826 115.700 -0.467 0.000 2.561 375 S HA -0.029 4.441 4.470 0.000 0.000 0.225 375 S C 0.354 174.920 174.600 -0.057 0.000 0.977 375 S CA 0.091 58.036 58.200 -0.425 0.000 0.926 375 S CB -0.963 61.425 63.200 -1.354 0.000 0.769 375 S HN 0.307 nan 8.310 nan 0.000 0.533 376 D N 1.849 122.215 120.400 -0.056 0.000 2.382 376 D HA 0.400 5.041 4.640 0.000 0.000 0.259 376 D C -0.318 175.960 176.300 -0.038 0.000 1.224 376 D CA 0.446 54.420 54.000 -0.044 0.000 0.894 376 D CB 0.816 41.602 40.800 -0.024 0.000 1.127 376 D HN 0.416 nan 8.370 nan 0.000 0.487 377 I N 0.233 120.754 120.570 -0.082 0.000 2.984 377 I HA 0.505 4.675 4.170 0.000 0.000 0.303 377 I C -1.772 174.273 176.117 -0.121 0.000 1.381 377 I CA -0.702 60.514 61.300 -0.141 0.000 0.988 377 I CB 1.921 39.678 38.000 -0.405 0.000 1.307 377 I HN 0.367 nan 8.210 nan 0.000 0.460 378 A N 5.598 128.348 122.820 -0.118 0.000 2.371 378 A HA 0.830 5.150 4.320 0.000 0.000 0.311 378 A C -1.750 175.765 177.584 -0.115 0.000 1.068 378 A CA -0.468 51.522 52.037 -0.079 0.000 0.744 378 A CB 1.751 20.727 19.000 -0.040 0.000 1.239 378 A HN 0.385 nan 8.150 nan 0.000 0.435 379 V N 2.134 121.991 119.914 -0.094 0.000 2.588 379 V HA 0.591 4.711 4.120 0.000 0.000 0.304 379 V C -0.296 175.685 176.094 -0.189 0.000 1.042 379 V CA -0.411 61.783 62.300 -0.177 0.000 0.877 379 V CB 1.651 33.377 31.823 -0.162 0.000 0.996 379 V HN 1.028 nan 8.190 nan 0.000 0.425 380 E N 2.257 122.249 120.200 -0.346 0.000 2.393 380 E HA 0.535 4.885 4.350 0.000 0.000 0.273 380 E C -1.874 174.376 176.600 -0.584 0.000 0.918 380 E CA -0.656 55.510 56.400 -0.390 0.000 0.773 380 E CB 2.752 32.399 29.700 -0.088 0.000 1.275 380 E HN 0.597 nan 8.360 nan 0.000 0.451 381 W N 1.385 122.376 121.300 -0.514 0.000 2.666 381 W HA 0.365 5.025 4.660 0.000 0.000 0.334 381 W C -0.196 176.322 176.519 -0.001 0.000 1.051 381 W CA -0.233 56.977 57.345 -0.225 0.000 1.224 381 W CB 1.624 30.932 29.460 -0.253 0.000 1.405 381 W HN 0.459 nan 8.180 nan 0.000 0.513 382 E N 0.532 120.951 120.200 0.365 0.000 2.449 382 E HA 0.788 5.138 4.350 0.000 0.000 0.278 382 E C -1.508 175.259 176.600 0.279 0.000 0.992 382 E CA -1.255 55.314 56.400 0.281 0.000 0.807 382 E CB 2.172 31.971 29.700 0.164 0.000 1.350 382 E HN 0.088 nan 8.360 nan 0.000 0.462 383 S N -0.061 115.723 115.700 0.141 0.000 2.546 383 S HA 0.367 4.837 4.470 0.000 0.000 0.272 383 S C -0.990 173.578 174.600 -0.053 0.000 1.140 383 S CA -0.319 57.849 58.200 -0.054 0.000 0.920 383 S CB 0.387 63.375 63.200 -0.354 0.000 1.083 383 S HN 0.806 nan 8.310 nan 0.000 0.476 384 N N 2.574 121.228 118.700 -0.077 0.000 2.721 384 N HA -0.229 4.511 4.740 0.000 0.000 0.249 384 N C 0.783 176.287 175.510 -0.010 0.000 1.072 384 N CA 1.150 54.170 53.050 -0.050 0.000 0.710 384 N CB -1.123 37.322 38.487 -0.071 0.000 0.993 384 N HN 1.309 nan 8.380 nan 0.000 0.547 385 G N -2.266 106.541 108.800 0.011 0.000 2.308 385 G HA2 -0.300 3.660 3.960 0.000 0.000 0.221 385 G HA3 -0.300 3.660 3.960 0.000 0.000 0.221 385 G C -0.233 174.693 174.900 0.043 0.000 1.032 385 G CA 0.205 45.319 45.100 0.024 0.000 0.623 385 G HN 0.313 nan 8.290 nan 0.000 0.506 386 Q N 1.449 121.280 119.800 0.053 0.000 2.266 386 Q HA 0.528 4.868 4.340 0.000 0.000 0.261 386 Q C -2.534 173.534 176.000 0.114 0.000 0.985 386 Q CA -2.171 53.675 55.803 0.071 0.000 0.873 386 Q CB 1.920 30.693 28.738 0.058 0.000 1.306 386 Q HN 0.328 nan 8.270 nan 0.000 0.447 387 P HA -0.006 nan 4.420 nan 0.000 0.265 387 P C -0.403 177.024 177.300 0.212 0.000 1.193 387 P CA 0.139 63.349 63.100 0.182 0.000 0.765 387 P CB 0.807 32.606 31.700 0.165 0.000 0.823 388 E N 2.991 123.371 120.200 0.301 0.000 2.227 388 E HA 0.129 4.479 4.350 0.000 0.000 0.282 388 E C 0.797 177.614 176.600 0.362 0.000 1.015 388 E CA -0.497 56.091 56.400 0.313 0.000 0.823 388 E CB 0.826 30.742 29.700 0.360 0.000 1.081 388 E HN 0.342 nan 8.360 nan 0.000 0.396 389 N N 1.725 120.540 118.700 0.192 0.000 2.251 389 N HA -0.097 4.643 4.740 0.000 0.000 0.181 389 N C 0.557 176.036 175.510 -0.052 0.000 1.019 389 N CA 0.429 53.516 53.050 0.061 0.000 0.862 389 N CB 0.045 38.545 38.487 0.023 0.000 0.992 389 N HN 0.397 nan 8.380 nan 0.000 0.429 390 N N 0.854 119.563 118.700 0.015 0.000 3.193 390 N HA -0.020 4.720 4.740 0.000 0.000 0.312 390 N C -1.201 174.298 175.510 -0.018 0.000 1.261 390 N CA -0.012 53.013 53.050 -0.043 0.000 1.208 390 N CB -0.240 38.224 38.487 -0.038 0.000 1.471 390 N HN 0.276 nan 8.380 nan 0.000 0.548 391 Y N -1.012 119.262 120.300 -0.043 0.000 2.553 391 Y HA 0.623 5.173 4.550 0.000 0.000 0.347 391 Y C -1.184 174.732 175.900 0.027 0.000 1.019 391 Y CA -1.222 56.847 58.100 -0.050 0.000 1.032 391 Y CB 1.110 39.561 38.460 -0.015 0.000 1.284 391 Y HN -0.252 nan 8.280 nan 0.000 0.466 392 K N 1.916 122.446 120.400 0.218 0.000 2.422 392 K HA 0.593 4.913 4.320 0.000 0.000 0.251 392 K C -1.405 175.360 176.600 0.275 0.000 0.933 392 K CA -0.806 55.579 56.287 0.163 0.000 0.798 392 K CB 2.431 34.967 32.500 0.061 0.000 1.238 392 K HN 0.928 nan 8.250 nan 0.000 0.428 393 T N 1.147 115.852 114.554 0.251 0.000 2.841 393 T HA 0.260 4.610 4.350 0.000 0.000 0.283 393 T C 0.012 174.809 174.700 0.162 0.000 1.000 393 T CA -0.638 61.606 62.100 0.239 0.000 0.977 393 T CB 1.416 70.429 68.868 0.242 0.000 0.979 393 T HN 0.674 nan 8.240 nan 0.000 0.446 394 T N 2.174 116.828 114.554 0.167 0.000 2.900 394 T HA 0.327 4.677 4.350 0.000 0.000 0.307 394 T C -2.368 172.385 174.700 0.088 0.000 1.065 394 T CA -1.275 60.898 62.100 0.122 0.000 1.105 394 T CB -0.155 68.800 68.868 0.145 0.000 0.979 394 T HN 0.205 nan 8.240 nan 0.000 0.544 395 P HA 0.280 nan 4.420 nan 0.000 0.271 395 P C -2.571 174.737 177.300 0.014 0.000 1.233 395 P CA -1.474 61.646 63.100 0.032 0.000 0.789 395 P CB -0.959 30.753 31.700 0.020 0.000 0.951 396 P HA 0.077 nan 4.420 nan 0.000 0.268 396 P C -0.824 176.464 177.300 -0.019 0.000 1.205 396 P CA 0.316 63.431 63.100 0.024 0.000 0.771 396 P CB 0.314 31.998 31.700 -0.027 0.000 0.858 397 V N 4.234 124.027 119.914 -0.202 0.000 2.495 397 V HA 0.220 4.340 4.120 0.000 0.000 0.298 397 V C 0.128 176.155 176.094 -0.111 0.000 1.031 397 V CA -0.942 61.195 62.300 -0.273 0.000 0.871 397 V CB 1.677 33.038 31.823 -0.770 0.000 0.988 397 V HN 0.389 nan 8.190 nan 0.000 0.432 398 L N 4.419 125.632 121.223 -0.016 0.000 2.418 398 L HA 0.334 4.674 4.340 0.000 0.000 0.274 398 L C 0.203 177.029 176.870 -0.072 0.000 1.135 398 L CA 0.839 55.509 54.840 -0.283 0.000 0.870 398 L CB 0.293 42.223 42.059 -0.215 0.000 1.154 398 L HN 0.681 nan 8.230 nan 0.000 0.462 399 D N 2.080 122.432 120.400 -0.080 0.000 2.423 399 D HA 0.183 4.823 4.640 0.000 0.000 0.255 399 D C 0.976 177.255 176.300 -0.035 0.000 1.174 399 D CA -0.135 53.907 54.000 0.070 0.000 1.008 399 D CB 1.989 42.847 40.800 0.097 0.000 1.101 399 D HN 0.658 nan 8.370 nan 0.000 0.516 400 S N -0.170 115.519 115.700 -0.018 0.000 2.387 400 S HA -0.217 4.253 4.470 0.000 0.000 0.230 400 S C 0.958 175.525 174.600 -0.054 0.000 1.035 400 S CA 1.702 59.881 58.200 -0.034 0.000 1.014 400 S CB -0.248 62.934 63.200 -0.031 0.000 0.836 400 S HN 0.608 nan 8.310 nan 0.000 0.466 401 D N -0.239 120.123 120.400 -0.064 0.000 2.319 401 D HA 0.236 4.876 4.640 0.000 0.000 0.230 401 D C 1.184 177.423 176.300 -0.102 0.000 1.094 401 D CA 0.713 54.671 54.000 -0.070 0.000 0.856 401 D CB -0.690 40.077 40.800 -0.055 0.000 0.915 401 D HN 0.388 nan 8.370 nan 0.000 0.517 402 G N 0.068 108.787 108.800 -0.136 0.000 2.205 402 G HA2 -0.324 3.636 3.960 0.000 0.000 0.261 402 G HA3 -0.324 3.636 3.960 0.000 0.000 0.261 402 G C 0.538 175.292 174.900 -0.244 0.000 0.980 402 G CA 0.688 45.674 45.100 -0.191 0.000 0.632 402 G HN 0.856 nan 8.290 nan 0.000 0.533 403 S N -0.520 115.064 115.700 -0.194 0.000 2.686 403 S HA 0.815 5.286 4.470 0.000 0.000 0.270 403 S C 0.017 174.349 174.600 -0.446 0.000 1.194 403 S CA -0.563 57.546 58.200 -0.152 0.000 0.990 403 S CB 1.272 64.449 63.200 -0.039 0.000 1.029 403 S HN 0.452 nan 8.310 nan 0.000 0.560 404 F N 0.392 120.144 119.950 -0.331 0.000 2.523 404 F HA 0.753 5.280 4.527 0.000 0.000 0.329 404 F C -0.058 175.306 175.800 -0.726 0.000 1.061 404 F CA -0.980 56.652 58.000 -0.613 0.000 0.967 404 F CB 1.686 40.137 39.000 -0.914 0.000 1.218 404 F HN 0.749 nan 8.300 nan 0.000 0.480 405 F N 1.036 120.804 119.950 -0.302 0.000 2.643 405 F HA 0.895 5.423 4.527 0.000 0.000 0.314 405 F C -2.048 173.842 175.800 0.150 0.000 1.096 405 F CA -1.533 56.416 58.000 -0.086 0.000 0.953 405 F CB 1.354 40.314 39.000 -0.067 0.000 1.345 405 F HN 0.372 nan 8.300 nan 0.000 0.468 406 L N -0.298 121.070 121.223 0.242 0.000 2.630 406 L HA 0.736 5.076 4.340 0.000 0.000 0.258 406 L C -2.212 174.779 176.870 0.202 0.000 1.072 406 L CA -1.661 53.271 54.840 0.152 0.000 0.885 406 L CB 1.342 43.517 42.059 0.193 0.000 1.502 406 L HN 0.775 nan 8.230 nan 0.000 0.406 407 Y N -0.887 119.551 120.300 0.231 0.000 2.499 407 Y HA 0.765 5.315 4.550 0.000 0.000 0.347 407 Y C 0.013 176.031 175.900 0.197 0.000 0.987 407 Y CA -0.549 57.687 58.100 0.226 0.000 1.044 407 Y CB 2.573 41.166 38.460 0.221 0.000 1.245 407 Y HN 0.777 nan 8.280 nan 0.000 0.461 408 S N 2.556 118.496 115.700 0.400 0.000 2.473 408 S HA 0.491 4.961 4.470 0.000 0.000 0.307 408 S C -1.204 173.667 174.600 0.451 0.000 1.094 408 S CA -0.802 57.651 58.200 0.421 0.000 1.070 408 S CB 0.645 64.102 63.200 0.427 0.000 1.019 408 S HN 0.615 nan 8.310 nan 0.000 0.480 409 K N 4.280 124.859 120.400 0.298 0.000 2.358 409 K HA 0.559 4.879 4.320 0.000 0.000 0.260 409 K C -1.468 175.067 176.600 -0.109 0.000 0.956 409 K CA -0.796 55.537 56.287 0.078 0.000 0.834 409 K CB 1.039 33.558 32.500 0.032 0.000 1.102 409 K HN 0.518 nan 8.250 nan 0.000 0.431 410 L N 3.612 124.527 121.223 -0.514 0.000 2.296 410 L HA 0.460 4.800 4.340 0.000 0.000 0.286 410 L C -1.056 175.512 176.870 -0.505 0.000 1.023 410 L CA 0.253 54.659 54.840 -0.724 0.000 0.812 410 L CB 1.913 42.987 42.059 -1.642 0.000 1.223 410 L HN 0.601 nan 8.230 nan 0.000 0.421 411 T N 5.532 119.896 114.554 -0.316 0.000 2.743 411 T HA 0.599 4.949 4.350 0.000 0.000 0.292 411 T C -0.391 174.169 174.700 -0.233 0.000 0.972 411 T CA -0.316 61.636 62.100 -0.247 0.000 0.967 411 T CB 0.896 69.674 68.868 -0.149 0.000 0.926 411 T HN 0.606 nan 8.240 nan 0.000 0.459 412 V N 0.511 120.266 119.914 -0.266 0.000 2.864 412 V HA 0.661 4.782 4.120 0.000 0.000 0.314 412 V C -0.509 175.529 176.094 -0.093 0.000 1.073 412 V CA -1.323 60.863 62.300 -0.190 0.000 0.956 412 V CB 1.803 33.425 31.823 -0.335 0.000 1.023 412 V HN 0.589 nan 8.190 nan 0.000 0.435 413 D N 2.114 122.507 120.400 -0.012 0.000 2.458 413 D HA 0.138 4.778 4.640 0.000 0.000 0.243 413 D C 1.116 177.451 176.300 0.059 0.000 1.146 413 D CA 0.589 54.602 54.000 0.022 0.000 0.877 413 D CB 1.388 42.215 40.800 0.045 0.000 1.176 413 D HN 0.847 nan 8.370 nan 0.000 0.461 414 K N 1.560 121.990 120.400 0.050 0.000 2.089 414 K HA -0.249 4.071 4.320 0.000 0.000 0.210 414 K C 1.710 178.405 176.600 0.159 0.000 1.048 414 K CA 1.814 58.161 56.287 0.099 0.000 0.926 414 K CB 0.007 32.546 32.500 0.065 0.000 0.714 414 K HN 0.494 nan 8.250 nan 0.000 0.448 415 S N 0.574 116.342 115.700 0.113 0.000 2.370 415 S HA -0.173 4.297 4.470 0.000 0.000 0.226 415 S C 1.917 176.598 174.600 0.135 0.000 1.033 415 S CA 1.122 59.385 58.200 0.105 0.000 1.011 415 S CB -0.458 62.785 63.200 0.071 0.000 0.852 415 S HN 0.382 nan 8.310 nan 0.000 0.457 416 R N -0.179 120.426 120.500 0.176 0.000 2.127 416 R HA -0.045 4.295 4.340 0.000 0.000 0.238 416 R C 2.165 178.680 176.300 0.358 0.000 1.134 416 R CA 1.524 57.778 56.100 0.256 0.000 0.975 416 R CB -0.329 30.179 30.300 0.346 0.000 0.865 416 R HN 0.701 nan 8.270 nan 0.000 0.447 417 W N 1.676 123.060 121.300 0.140 0.000 2.453 417 W HA -0.117 4.543 4.660 0.000 0.000 0.289 417 W C 1.320 177.897 176.519 0.098 0.000 1.215 417 W CA 1.050 58.472 57.345 0.128 0.000 1.297 417 W CB 0.104 29.575 29.460 0.018 0.000 1.113 417 W HN 0.173 nan 8.180 nan 0.000 0.551 418 Q N 0.405 120.256 119.800 0.085 0.000 2.083 418 Q HA -0.242 4.098 4.340 0.000 0.000 0.198 418 Q C 2.069 178.032 176.000 -0.063 0.000 0.969 418 Q CA 1.386 57.178 55.803 -0.019 0.000 0.838 418 Q CB -0.500 28.274 28.738 0.059 0.000 0.900 418 Q HN 0.209 nan 8.270 nan 0.000 0.436 419 Q N -0.271 119.523 119.800 -0.009 0.000 2.376 419 Q HA -0.114 4.226 4.340 0.000 0.000 0.211 419 Q C 0.836 176.795 176.000 -0.068 0.000 0.986 419 Q CA 1.298 57.089 55.803 -0.020 0.000 0.886 419 Q CB -0.168 28.580 28.738 0.018 0.000 0.927 419 Q HN 0.598 nan 8.270 nan 0.000 0.457 420 G N 0.036 108.756 108.800 -0.134 0.000 2.132 420 G HA2 -0.294 3.666 3.960 0.000 0.000 0.228 420 G HA3 -0.294 3.666 3.960 0.000 0.000 0.228 420 G C -0.589 174.227 174.900 -0.140 0.000 1.000 420 G CA 0.034 45.016 45.100 -0.197 0.000 0.693 420 G HN 0.439 nan 8.290 nan 0.000 0.515 421 N N -0.598 118.058 118.700 -0.074 0.000 2.492 421 N HA 0.402 5.142 4.740 0.000 0.000 0.260 421 N C 0.333 175.737 175.510 -0.177 0.000 1.215 421 N CA -0.093 52.864 53.050 -0.155 0.000 0.923 421 N CB 1.406 39.742 38.487 -0.251 0.000 1.092 421 N HN 0.122 nan 8.380 nan 0.000 0.448 422 V N 2.698 122.461 119.914 -0.253 0.000 2.509 422 V HA 0.376 4.496 4.120 0.000 0.000 0.284 422 V C -0.404 175.537 176.094 -0.256 0.000 1.047 422 V CA -0.255 61.989 62.300 -0.093 0.000 0.952 422 V CB 0.042 31.843 31.823 -0.036 0.000 0.988 422 V HN 0.473 nan 8.190 nan 0.000 0.469 423 F N 1.419 121.512 119.950 0.237 0.000 2.561 423 F HA 0.665 5.192 4.527 0.000 0.000 0.321 423 F C 0.431 176.426 175.800 0.326 0.000 1.065 423 F CA -0.447 57.740 58.000 0.313 0.000 0.934 423 F CB 2.337 41.562 39.000 0.375 0.000 1.215 423 F HN 0.344 nan 8.300 nan 0.000 0.471 424 S N 0.948 116.929 115.700 0.468 0.000 2.594 424 S HA 0.324 4.795 4.470 0.000 0.000 0.296 424 S C -1.296 173.229 174.600 -0.124 0.000 1.124 424 S CA -0.659 57.640 58.200 0.166 0.000 1.011 424 S CB 1.527 64.776 63.200 0.081 0.000 1.016 424 S HN 0.780 nan 8.310 nan 0.000 0.485 425 c N 4.983 123.238 118.600 -0.575 0.000 2.303 425 c HA 0.730 5.300 4.570 0.000 0.000 0.341 425 c C 0.548 174.276 174.090 -0.604 0.000 1.244 425 c CA -0.415 55.259 56.329 -1.091 0.000 1.765 425 c CB -1.511 40.283 42.510 -1.193 0.000 2.379 425 c HN 0.888 nan 8.230 nan 0.000 0.530 426 S N 5.152 120.523 115.700 -0.548 0.000 2.501 426 S HA 0.842 5.312 4.470 0.000 0.000 0.301 426 S C -1.013 173.288 174.600 -0.498 0.000 1.096 426 S CA -0.643 57.240 58.200 -0.528 0.000 1.063 426 S CB 1.612 64.585 63.200 -0.378 0.000 1.042 426 S HN 0.707 nan 8.310 nan 0.000 0.494 427 V N 3.636 123.219 119.914 -0.552 0.000 2.577 427 V HA 0.474 4.594 4.120 0.000 0.000 0.303 427 V C -0.590 175.338 176.094 -0.277 0.000 1.042 427 V CA -0.593 61.484 62.300 -0.372 0.000 0.872 427 V CB 1.754 33.369 31.823 -0.347 0.000 0.998 427 V HN 0.981 nan 8.190 nan 0.000 0.423 428 M N 4.784 124.305 119.600 -0.132 0.000 2.227 428 M HA 0.612 5.092 4.480 0.000 0.000 0.335 428 M C -0.922 175.375 176.300 -0.004 0.000 1.053 428 M CA -0.379 54.920 55.300 -0.002 0.000 0.973 428 M CB 1.583 34.219 32.600 0.061 0.000 1.623 428 M HN 0.860 nan 8.290 nan 0.000 0.434 429 H N 0.297 119.320 119.070 -0.078 0.000 3.064 429 H HA 0.150 4.706 4.556 0.000 0.000 0.352 429 H C 0.091 175.366 175.328 -0.089 0.000 1.260 429 H CA -0.461 55.516 56.048 -0.118 0.000 1.160 429 H CB 1.562 31.231 29.762 -0.155 0.000 1.879 429 H HN 0.785 nan 8.280 nan 0.000 0.544 430 E N 2.158 121.962 120.200 -0.659 0.000 2.268 430 E HA -0.035 4.315 4.350 0.000 0.000 0.195 430 E C 0.903 177.537 176.600 0.056 0.000 0.995 430 E CA 1.065 57.210 56.400 -0.425 0.000 0.836 430 E CB 0.145 29.616 29.700 -0.382 0.000 0.763 430 E HN 0.420 nan 8.360 nan 0.000 0.491 431 A N 1.006 123.994 122.820 0.280 0.000 2.337 431 A HA 0.299 4.619 4.320 0.000 0.000 0.227 431 A C 0.447 178.196 177.584 0.276 0.000 1.259 431 A CA -0.312 51.919 52.037 0.324 0.000 0.870 431 A CB -0.104 19.124 19.000 0.380 0.000 0.927 431 A HN 0.153 nan 8.150 nan 0.000 0.497 432 L N -0.249 121.144 121.223 0.283 0.000 2.334 432 L HA 0.290 4.630 4.340 0.000 0.000 0.275 432 L C 0.694 177.711 176.870 0.246 0.000 1.036 432 L CA -0.884 54.088 54.840 0.220 0.000 0.807 432 L CB 0.980 43.137 42.059 0.164 0.000 1.231 432 L HN 0.398 nan 8.230 nan 0.000 0.438 433 H N 4.521 123.650 119.070 0.098 0.000 3.004 433 H HA -0.046 4.510 4.556 0.000 0.000 0.316 433 H C 0.091 175.444 175.328 0.041 0.000 1.014 433 H CA 0.343 56.424 56.048 0.054 0.000 1.454 433 H CB 0.584 30.369 29.762 0.038 0.000 1.472 433 H HN 0.670 nan 8.280 nan 0.000 0.571 434 N N 3.658 122.075 118.700 -0.471 0.000 2.713 434 N HA -0.256 4.484 4.740 0.000 0.000 0.251 434 N C -0.193 175.222 175.510 -0.158 0.000 1.117 434 N CA 1.548 54.355 53.050 -0.405 0.000 0.770 434 N CB -1.946 36.329 38.487 -0.353 0.000 1.137 434 N HN 0.942 nan 8.380 nan 0.000 0.566 435 H N -3.338 115.743 119.070 0.017 0.000 2.822 435 H HA -0.253 4.303 4.556 0.000 0.000 0.295 435 H C -0.424 174.986 175.328 0.137 0.000 1.151 435 H CA 1.353 57.440 56.048 0.066 0.000 1.151 435 H CB -1.482 28.302 29.762 0.037 0.000 1.343 435 H HN 0.589 nan 8.280 nan 0.000 0.382 436 Y N -0.352 119.987 120.300 0.065 0.000 2.519 436 Y HA 0.501 5.051 4.550 0.000 0.000 0.336 436 Y C -0.830 175.072 175.900 0.004 0.000 1.089 436 Y CA -0.326 57.783 58.100 0.014 0.000 1.025 436 Y CB 2.363 40.815 38.460 -0.013 0.000 1.318 436 Y HN 0.119 nan 8.280 nan 0.000 0.452 437 T N 4.551 118.803 114.554 -0.503 0.000 2.868 437 T HA 0.465 4.816 4.350 0.000 0.000 0.306 437 T C -2.115 172.177 174.700 -0.681 0.000 1.224 437 T CA -0.562 61.309 62.100 -0.383 0.000 1.012 437 T CB 1.804 70.562 68.868 -0.184 0.000 1.221 437 T HN 0.771 nan 8.240 nan 0.000 0.499 438 Q N 2.483 122.060 119.800 -0.372 0.000 2.271 438 Q HA 0.559 4.900 4.340 0.000 0.000 0.268 438 Q C -1.707 174.201 176.000 -0.155 0.000 1.021 438 Q CA -0.872 54.751 55.803 -0.300 0.000 0.802 438 Q CB 1.113 29.778 28.738 -0.120 0.000 1.282 438 Q HN 0.297 nan 8.270 nan 0.000 0.431 439 K N 1.932 122.234 120.400 -0.163 0.000 2.324 439 K HA 0.548 4.868 4.320 0.000 0.000 0.253 439 K C -1.119 175.470 176.600 -0.019 0.000 0.932 439 K CA -0.676 55.565 56.287 -0.076 0.000 0.799 439 K CB 2.294 34.745 32.500 -0.081 0.000 1.154 439 K HN 0.630 nan 8.250 nan 0.000 0.425 440 S N 1.485 117.220 115.700 0.058 0.000 2.608 440 S HA 0.599 5.069 4.470 0.000 0.000 0.291 440 S C -0.826 173.901 174.600 0.213 0.000 1.146 440 S CA -0.690 57.591 58.200 0.135 0.000 1.043 440 S CB 0.977 64.243 63.200 0.110 0.000 1.037 440 S HN 0.401 nan 8.310 nan 0.000 0.520 441 L N 1.810 123.234 121.223 0.335 0.000 2.408 441 L HA 0.818 5.158 4.340 0.000 0.000 0.268 441 L C -0.595 176.570 176.870 0.493 0.000 0.986 441 L CA 0.159 55.261 54.840 0.437 0.000 0.820 441 L CB 1.994 44.370 42.059 0.530 0.000 1.303 441 L HN 0.657 nan 8.230 nan 0.000 0.411 442 S N 3.141 119.066 115.700 0.375 0.000 2.547 442 S HA 0.500 4.970 4.470 0.000 0.000 0.270 442 S C -1.482 172.887 174.600 -0.386 0.000 1.150 442 S CA -0.692 57.498 58.200 -0.018 0.000 0.850 442 S CB 1.193 64.380 63.200 -0.022 0.000 1.118 442 S HN 0.790 nan 8.310 nan 0.000 0.461 443 L N 3.427 123.998 121.223 -1.087 0.000 2.615 443 L HA 0.192 4.533 4.340 0.000 0.000 0.271 443 L C -0.089 176.626 176.870 -0.258 0.000 1.183 443 L CA 0.514 54.852 54.840 -0.836 0.000 0.933 443 L CB 0.434 41.924 42.059 -0.947 0.000 1.199 443 L HN 0.652 nan 8.230 nan 0.000 0.487 444 S N 6.488 122.160 115.700 -0.046 0.000 2.523 444 S HA 0.386 4.856 4.470 0.000 0.000 0.275 444 S C -1.559 173.035 174.600 -0.010 0.000 1.281 444 S CA -1.065 57.137 58.200 0.004 0.000 1.050 444 S CB 0.991 64.232 63.200 0.070 0.000 0.937 444 S HN 0.609 nan 8.310 nan 0.000 0.492 445 P HA 0.000 nan 4.420 nan 0.000 0.216 445 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 445 P CB 0.000 31.688 31.700 -0.020 0.000 0.726