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 3agv_1_B DATA FIRST_RESID 237 DATA SEQUENCE GPSVFLFPPK PKDTLMISRT PEVTcVVVDV SHEDPEVKFN WYVDGVEVHN DATA SEQUENCE AKTKPREEQY NSTYRVVSVL TVLHQDWLNG KEYKcKVSNK ALPAPIEKTI DATA SEQUENCE SKAKGQPREP QVYTLPPSRD ELTKNQVSLT cLVKGFYPSD IAVEWESNGQ DATA SEQUENCE PENNYKTTPP VLDSDGSFFL YSKLTVDKSR WQQGNVFScS VMHEALHNHY DATA SEQUENCE TQKSLSLS 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 237 G HA2 0.000 nan 3.960 nan 0.000 0.244 237 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 237 G C 0.000 174.876 174.900 -0.041 0.000 0.946 237 G CA 0.000 45.077 45.100 -0.039 0.000 0.502 238 P HA 0.404 nan 4.420 nan 0.000 0.271 238 P C -0.154 177.093 177.300 -0.088 0.000 1.244 238 P CA -0.130 62.947 63.100 -0.039 0.000 0.793 238 P CB 0.924 32.605 31.700 -0.032 0.000 0.984 239 S N -0.392 115.245 115.700 -0.106 0.000 2.638 239 S HA 0.621 5.092 4.470 0.001 0.000 0.298 239 S C -0.867 173.508 174.600 -0.374 0.000 1.111 239 S CA -0.612 57.435 58.200 -0.255 0.000 1.027 239 S CB 0.479 63.537 63.200 -0.237 0.000 1.064 239 S HN 0.136 nan 8.310 nan 0.000 0.525 240 V N 3.158 122.689 119.914 -0.637 0.000 2.876 240 V HA 0.704 4.825 4.120 0.001 0.000 0.312 240 V C -1.563 173.989 176.094 -0.902 0.000 1.085 240 V CA -0.624 61.351 62.300 -0.541 0.000 0.945 240 V CB 1.635 33.279 31.823 -0.299 0.000 1.017 240 V HN 0.846 nan 8.190 nan 0.000 0.428 241 F N 2.922 122.815 119.950 -0.095 0.000 2.588 241 F HA 0.547 5.075 4.527 0.001 0.000 0.318 241 F C -0.437 175.117 175.800 -0.410 0.000 1.155 241 F CA -0.555 57.273 58.000 -0.286 0.000 0.967 241 F CB 1.751 40.539 39.000 -0.353 0.000 1.236 241 F HN 0.187 nan 8.300 nan 0.000 0.455 242 L N 4.181 125.273 121.223 -0.217 0.000 2.272 242 L HA 0.519 4.859 4.340 0.001 0.000 0.289 242 L C -1.267 175.443 176.870 -0.267 0.000 1.032 242 L CA -0.528 54.231 54.840 -0.134 0.000 0.810 242 L CB 0.796 42.868 42.059 0.021 0.000 1.205 242 L HN 0.447 nan 8.230 nan 0.000 0.422 243 F N 5.457 125.501 119.950 0.156 0.000 2.436 243 F HA 0.517 5.044 4.527 0.001 0.000 0.340 243 F C -1.757 174.051 175.800 0.013 0.000 1.113 243 F CA -2.294 55.752 58.000 0.077 0.000 1.022 243 F CB 1.059 40.083 39.000 0.040 0.000 1.128 243 F HN 0.328 nan 8.300 nan 0.000 0.466 244 P HA 0.250 nan 4.420 nan 0.000 0.277 244 P C -2.717 174.407 177.300 -0.293 0.000 1.271 244 P CA -1.444 61.582 63.100 -0.123 0.000 0.795 244 P CB 0.466 32.162 31.700 -0.008 0.000 1.101 245 P HA 0.253 nan 4.420 nan 0.000 0.276 245 P C -0.503 176.558 177.300 -0.398 0.000 1.261 245 P CA -0.339 62.437 63.100 -0.540 0.000 0.800 245 P CB 0.434 31.672 31.700 -0.770 0.000 1.066 246 K N 1.719 121.942 120.400 -0.296 0.000 2.368 246 K HA 0.161 4.482 4.320 0.001 0.000 0.282 246 K C -1.650 174.817 176.600 -0.222 0.000 1.035 246 K CA -1.762 54.400 56.287 -0.208 0.000 0.973 246 K CB -0.661 31.744 32.500 -0.158 0.000 0.957 246 K HN 0.227 nan 8.250 nan 0.000 0.474 247 P HA -0.243 nan 4.420 nan 0.000 0.216 247 P C 0.694 177.913 177.300 -0.136 0.000 1.154 247 P CA 1.427 64.435 63.100 -0.153 0.000 0.865 247 P CB 0.271 31.902 31.700 -0.115 0.000 0.789 248 K N -0.716 119.624 120.400 -0.101 0.000 2.209 248 K HA -0.153 4.168 4.320 0.001 0.000 0.204 248 K C 1.407 177.971 176.600 -0.060 0.000 1.048 248 K CA 1.363 57.614 56.287 -0.059 0.000 0.940 248 K CB -0.304 32.176 32.500 -0.032 0.000 0.729 248 K HN 0.021 nan 8.250 nan 0.000 0.451 249 D N -0.422 119.907 120.400 -0.118 0.000 2.183 249 D HA -0.112 4.529 4.640 0.001 0.000 0.203 249 D C 1.807 177.988 176.300 -0.199 0.000 0.969 249 D CA 1.661 55.573 54.000 -0.146 0.000 0.842 249 D CB -0.164 40.505 40.800 -0.218 0.000 0.957 249 D HN 0.405 nan 8.370 nan 0.000 0.484 250 T N -1.763 112.654 114.554 -0.229 0.000 3.055 250 T HA 0.050 4.401 4.350 0.001 0.000 0.265 250 T C 1.955 176.692 174.700 0.063 0.000 1.111 250 T CA 0.339 62.320 62.100 -0.199 0.000 1.118 250 T CB -0.172 68.567 68.868 -0.215 0.000 0.909 250 T HN 0.100 nan 8.240 nan 0.000 0.501 251 L N -0.723 120.522 121.223 0.037 0.000 2.554 251 L HA 0.479 4.820 4.340 0.001 0.000 0.225 251 L C 0.778 177.798 176.870 0.250 0.000 1.104 251 L CA 0.111 54.995 54.840 0.073 0.000 0.866 251 L CB -0.034 41.974 42.059 -0.086 0.000 1.047 251 L HN 0.235 nan 8.230 nan 0.000 0.468 252 M N 0.221 119.947 119.600 0.209 0.000 2.243 252 M HA 0.218 4.699 4.480 0.001 0.000 0.324 252 M C 0.970 177.348 176.300 0.130 0.000 1.031 252 M CA -0.311 55.073 55.300 0.140 0.000 0.949 252 M CB 2.881 35.530 32.600 0.082 0.000 1.615 252 M HN -0.082 nan 8.290 nan 0.000 0.430 253 I N 2.197 122.733 120.570 -0.056 0.000 2.454 253 I HA -0.147 4.024 4.170 0.001 0.000 0.254 253 I C 1.708 177.795 176.117 -0.050 0.000 1.156 253 I CA 2.201 63.366 61.300 -0.225 0.000 1.433 253 I CB -0.237 37.638 38.000 -0.207 0.000 1.082 253 I HN 0.818 nan 8.210 nan 0.000 0.432 254 S N 0.604 116.303 115.700 -0.002 0.000 2.603 254 S HA 0.089 4.560 4.470 0.001 0.000 0.229 254 S C 0.969 175.592 174.600 0.038 0.000 0.972 254 S CA -0.263 57.942 58.200 0.008 0.000 0.935 254 S CB -0.152 63.045 63.200 -0.006 0.000 0.769 254 S HN 0.522 nan 8.310 nan 0.000 0.536 255 R N -0.162 120.397 120.500 0.098 0.000 2.892 255 R HA 0.600 4.941 4.340 0.001 0.000 0.265 255 R C -1.127 175.239 176.300 0.111 0.000 1.025 255 R CA -0.577 55.567 56.100 0.073 0.000 0.982 255 R CB 1.657 31.979 30.300 0.036 0.000 1.185 255 R HN 0.021 nan 8.270 nan 0.000 0.484 256 T N 3.623 118.166 114.554 -0.018 0.000 2.864 256 T HA 0.302 4.653 4.350 0.001 0.000 0.310 256 T C -2.398 172.170 174.700 -0.221 0.000 1.040 256 T CA -1.324 60.723 62.100 -0.090 0.000 0.977 256 T CB 1.438 70.275 68.868 -0.053 0.000 0.976 256 T HN 0.379 nan 8.240 nan 0.000 0.459 257 P HA 0.321 nan 4.420 nan 0.000 0.274 257 P C -0.722 176.363 177.300 -0.359 0.000 1.237 257 P CA -0.325 62.527 63.100 -0.413 0.000 0.793 257 P CB 1.001 32.367 31.700 -0.558 0.000 0.977 258 E N -0.397 119.581 120.200 -0.371 0.000 2.390 258 E HA 0.476 4.826 4.350 0.001 0.000 0.280 258 E C -1.629 174.767 176.600 -0.339 0.000 0.992 258 E CA -1.108 55.087 56.400 -0.341 0.000 0.790 258 E CB 1.248 30.794 29.700 -0.256 0.000 1.248 258 E HN 0.044 nan 8.360 nan 0.000 0.447 259 V N 1.273 120.995 119.914 -0.321 0.000 2.532 259 V HA 0.509 4.629 4.120 0.001 0.000 0.295 259 V C -0.421 175.685 176.094 0.021 0.000 1.041 259 V CA -0.283 61.927 62.300 -0.150 0.000 0.926 259 V CB 1.884 33.655 31.823 -0.087 0.000 0.992 259 V HN 0.813 nan 8.190 nan 0.000 0.457 260 T N 2.759 117.446 114.554 0.222 0.000 2.812 260 T HA 0.286 4.636 4.350 0.001 0.000 0.282 260 T C -0.752 174.218 174.700 0.450 0.000 0.990 260 T CA -0.279 62.017 62.100 0.327 0.000 0.960 260 T CB 1.149 70.189 68.868 0.287 0.000 0.948 260 T HN 0.714 nan 8.240 nan 0.000 0.438 261 c N 4.990 123.869 118.600 0.465 0.000 2.264 261 c HA 0.691 5.261 4.570 0.001 0.000 0.322 261 c C -0.086 174.206 174.090 0.336 0.000 1.210 261 c CA -0.307 56.218 56.329 0.326 0.000 1.539 261 c CB -1.418 41.212 42.510 0.199 0.000 2.167 261 c HN 0.750 nan 8.230 nan 0.000 0.463 262 V N 6.881 126.995 119.914 0.334 0.000 2.435 262 V HA 0.544 4.665 4.120 0.001 0.000 0.290 262 V C -0.176 176.083 176.094 0.275 0.000 1.030 262 V CA -0.407 62.106 62.300 0.356 0.000 0.881 262 V CB 1.667 33.784 31.823 0.489 0.000 0.983 262 V HN 0.619 nan 8.190 nan 0.000 0.445 263 V N 5.686 125.756 119.914 0.260 0.000 2.407 263 V HA 0.574 4.695 4.120 0.001 0.000 0.291 263 V C -0.019 176.169 176.094 0.156 0.000 1.018 263 V CA -0.488 61.899 62.300 0.145 0.000 0.842 263 V CB 1.589 33.471 31.823 0.097 0.000 0.996 263 V HN 0.772 nan 8.190 nan 0.000 0.426 264 V N 0.625 120.616 119.914 0.128 0.000 3.234 264 V HA 0.775 4.896 4.120 0.001 0.000 0.317 264 V C 0.181 176.331 176.094 0.095 0.000 1.147 264 V CA -0.786 61.602 62.300 0.147 0.000 1.037 264 V CB 1.586 33.532 31.823 0.204 0.000 1.148 264 V HN 0.736 nan 8.190 nan 0.000 0.455 265 D N -0.907 119.554 120.400 0.103 0.000 2.800 265 D HA -0.128 4.513 4.640 0.001 0.000 0.232 265 D C -0.213 176.135 176.300 0.081 0.000 1.137 265 D CA 0.994 55.039 54.000 0.076 0.000 0.718 265 D CB -1.460 39.365 40.800 0.042 0.000 1.084 265 D HN 0.631 nan 8.370 nan 0.000 0.432 266 V N 0.743 120.737 119.914 0.133 0.000 2.498 266 V HA 0.387 4.508 4.120 0.001 0.000 0.279 266 V C 1.176 177.404 176.094 0.224 0.000 1.048 266 V CA -0.212 62.170 62.300 0.138 0.000 0.967 266 V CB 1.707 33.620 31.823 0.149 0.000 0.988 266 V HN 0.363 nan 8.190 nan 0.000 0.473 267 S N 3.314 119.106 115.700 0.154 0.000 2.645 267 S HA 0.282 4.753 4.470 0.001 0.000 0.266 267 S C 0.740 175.529 174.600 0.314 0.000 1.258 267 S CA -0.376 57.946 58.200 0.204 0.000 0.990 267 S CB 0.455 63.697 63.200 0.072 0.000 0.967 267 S HN 0.764 nan 8.310 nan 0.000 0.556 268 H N -0.419 118.686 119.070 0.058 0.000 2.547 268 H HA 0.087 4.644 4.556 0.001 0.000 0.272 268 H C 2.126 177.443 175.328 -0.017 0.000 0.971 268 H CA 0.461 56.531 56.048 0.035 0.000 1.245 268 H CB 0.131 29.962 29.762 0.114 0.000 1.440 268 H HN 0.820 nan 8.280 nan 0.000 0.540 269 E N 2.087 122.353 120.200 0.111 0.000 2.070 269 E HA -0.213 4.138 4.350 0.001 0.000 0.197 269 E C -0.025 176.581 176.600 0.010 0.000 1.004 269 E CA 1.571 57.996 56.400 0.042 0.000 0.805 269 E CB 0.048 29.759 29.700 0.017 0.000 0.744 269 E HN 0.319 nan 8.360 nan 0.000 0.451 270 D N -0.205 120.193 120.400 -0.004 0.000 2.429 270 D HA 0.187 4.828 4.640 0.001 0.000 0.255 270 D C -2.233 174.019 176.300 -0.080 0.000 1.257 270 D CA -1.864 52.110 54.000 -0.043 0.000 0.890 270 D CB 1.578 42.355 40.800 -0.039 0.000 1.267 270 D HN -0.022 nan 8.370 nan 0.000 0.521 271 P HA 0.034 nan 4.420 nan 0.000 0.249 271 P C -0.320 176.850 177.300 -0.217 0.000 1.241 271 P CA 0.069 62.990 63.100 -0.299 0.000 0.781 271 P CB 0.377 31.662 31.700 -0.692 0.000 1.088 272 E N 0.679 120.797 120.200 -0.137 0.000 2.290 272 E HA 0.270 4.621 4.350 0.001 0.000 0.277 272 E C -0.169 176.375 176.600 -0.094 0.000 1.035 272 E CA -0.325 56.019 56.400 -0.093 0.000 0.873 272 E CB 1.698 31.358 29.700 -0.067 0.000 1.029 272 E HN -0.031 nan 8.360 nan 0.000 0.419 273 V N 3.422 123.285 119.914 -0.086 0.000 2.638 273 V HA 0.317 4.437 4.120 0.001 0.000 0.306 273 V C 0.002 175.976 176.094 -0.200 0.000 1.052 273 V CA -0.895 61.293 62.300 -0.187 0.000 0.885 273 V CB 2.258 33.937 31.823 -0.240 0.000 0.999 273 V HN 0.489 nan 8.190 nan 0.000 0.424 274 K N 3.284 123.512 120.400 -0.287 0.000 2.221 274 K HA 0.718 5.039 4.320 0.001 0.000 0.258 274 K C -1.839 174.563 176.600 -0.330 0.000 0.944 274 K CA -0.475 55.718 56.287 -0.157 0.000 0.823 274 K CB 1.465 33.931 32.500 -0.057 0.000 1.113 274 K HN 0.466 nan 8.250 nan 0.000 0.431 275 F N 1.753 121.706 119.950 0.005 0.000 2.508 275 F HA 0.407 4.935 4.527 0.001 0.000 0.325 275 F C -0.348 175.430 175.800 -0.036 0.000 1.090 275 F CA -0.825 57.144 58.000 -0.051 0.000 0.945 275 F CB 1.908 40.914 39.000 0.010 0.000 1.156 275 F HN 0.494 nan 8.300 nan 0.000 0.463 276 N N 1.604 120.324 118.700 0.034 0.000 2.352 276 N HA 0.421 5.162 4.740 0.001 0.000 0.291 276 N C -1.904 173.506 175.510 -0.167 0.000 1.040 276 N CA -0.579 52.460 53.050 -0.018 0.000 0.864 276 N CB 1.360 39.897 38.487 0.084 0.000 1.440 276 N HN 0.460 nan 8.380 nan 0.000 0.483 277 W N 1.930 123.055 121.300 -0.291 0.000 2.627 277 W HA 0.552 5.213 4.660 0.001 0.000 0.339 277 W C -0.849 175.345 176.519 -0.541 0.000 1.058 277 W CA -0.379 56.851 57.345 -0.192 0.000 1.223 277 W CB 0.955 30.378 29.460 -0.063 0.000 1.389 277 W HN 0.354 nan 8.180 nan 0.000 0.541 278 Y N 0.859 121.326 120.300 0.277 0.000 2.470 278 Y HA 0.517 5.068 4.550 0.001 0.000 0.341 278 Y C -0.542 175.404 175.900 0.077 0.000 1.021 278 Y CA -1.550 56.621 58.100 0.118 0.000 1.025 278 Y CB 1.348 39.836 38.460 0.046 0.000 1.266 278 Y HN -0.023 nan 8.280 nan 0.000 0.448 279 V N 3.545 123.521 119.914 0.103 0.000 2.294 279 V HA 0.238 4.359 4.120 0.001 0.000 0.272 279 V C -0.575 175.459 176.094 -0.100 0.000 1.027 279 V CA -0.860 61.360 62.300 -0.134 0.000 0.823 279 V CB 0.602 32.355 31.823 -0.117 0.000 1.030 279 V HN 0.899 nan 8.190 nan 0.000 0.457 280 D N 4.853 125.175 120.400 -0.130 0.000 2.737 280 D HA -0.184 4.457 4.640 0.001 0.000 0.238 280 D C 1.282 177.574 176.300 -0.013 0.000 1.157 280 D CA 1.703 55.657 54.000 -0.078 0.000 0.694 280 D CB -0.923 39.823 40.800 -0.090 0.000 1.021 280 D HN 1.182 nan 8.370 nan 0.000 0.420 281 G N -2.053 106.762 108.800 0.025 0.000 2.640 281 G HA2 -0.378 3.583 3.960 0.001 0.000 0.226 281 G HA3 -0.378 3.583 3.960 0.001 0.000 0.226 281 G C 0.468 175.472 174.900 0.174 0.000 1.222 281 G CA 0.125 45.252 45.100 0.046 0.000 0.729 281 G HN 0.754 nan 8.290 nan 0.000 0.516 282 V N 2.685 122.679 119.914 0.134 0.000 2.529 282 V HA 0.403 4.524 4.120 0.001 0.000 0.292 282 V C 0.781 176.951 176.094 0.128 0.000 1.028 282 V CA 0.477 62.856 62.300 0.132 0.000 1.074 282 V CB 1.389 33.246 31.823 0.057 0.000 0.958 282 V HN 0.602 nan 8.190 nan 0.000 0.481 283 E N 4.587 124.817 120.200 0.050 0.000 2.316 283 E HA 0.425 4.776 4.350 0.001 0.000 0.275 283 E C -0.454 175.912 176.600 -0.390 0.000 1.029 283 E CA -0.584 55.600 56.400 -0.360 0.000 0.871 283 E CB 1.389 30.806 29.700 -0.472 0.000 1.022 283 E HN 0.637 nan 8.360 nan 0.000 0.418 284 V N 2.386 122.050 119.914 -0.416 0.000 2.881 284 V HA 0.395 4.516 4.120 0.001 0.000 0.316 284 V C 0.131 175.884 176.094 -0.567 0.000 1.070 284 V CA -0.566 61.514 62.300 -0.367 0.000 0.976 284 V CB 1.772 33.523 31.823 -0.120 0.000 1.038 284 V HN 0.854 nan 8.190 nan 0.000 0.446 285 H N 1.745 120.808 119.070 -0.012 0.000 2.923 285 H HA 0.192 4.748 4.556 0.001 0.000 0.268 285 H C 0.837 176.150 175.328 -0.025 0.000 1.148 285 H CA 0.506 56.552 56.048 -0.003 0.000 1.146 285 H CB 0.305 30.068 29.762 0.001 0.000 1.607 285 H HN 0.883 nan 8.280 nan 0.000 0.566 286 N N 1.150 119.850 118.700 0.000 0.000 2.370 286 N HA 0.049 4.789 4.740 0.001 0.000 0.198 286 N C 0.597 176.030 175.510 -0.127 0.000 1.156 286 N CA -0.036 52.987 53.050 -0.045 0.000 0.839 286 N CB 0.345 38.799 38.487 -0.055 0.000 0.989 286 N HN 0.037 nan 8.380 nan 0.000 0.468 287 A N 1.146 123.862 122.820 -0.173 0.000 2.445 287 A HA 0.241 4.562 4.320 0.001 0.000 0.242 287 A C 0.054 177.555 177.584 -0.138 0.000 1.075 287 A CA -0.207 51.659 52.037 -0.285 0.000 0.777 287 A CB 0.352 19.132 19.000 -0.368 0.000 1.013 287 A HN 0.288 nan 8.150 nan 0.000 0.493 288 K N 1.988 122.290 120.400 -0.164 0.000 2.389 288 K HA 0.366 4.687 4.320 0.001 0.000 0.261 288 K C -0.870 175.663 176.600 -0.112 0.000 1.014 288 K CA -0.150 56.074 56.287 -0.104 0.000 0.920 288 K CB 1.503 33.943 32.500 -0.100 0.000 1.149 288 K HN 0.673 nan 8.250 nan 0.000 0.444 289 T N 3.044 117.543 114.554 -0.092 0.000 2.837 289 T HA 0.232 4.583 4.350 0.001 0.000 0.285 289 T C -0.144 174.525 174.700 -0.051 0.000 0.984 289 T CA -0.582 61.436 62.100 -0.137 0.000 1.049 289 T CB 0.865 69.661 68.868 -0.120 0.000 0.947 289 T HN 0.276 nan 8.240 nan 0.000 0.472 290 K N 3.371 123.748 120.400 -0.039 0.000 2.130 290 K HA 0.425 4.746 4.320 0.001 0.000 0.268 290 K C -2.499 174.133 176.600 0.053 0.000 0.983 290 K CA -1.960 54.333 56.287 0.010 0.000 0.893 290 K CB 0.782 33.289 32.500 0.012 0.000 1.066 290 K HN 0.298 nan 8.250 nan 0.000 0.450 291 P HA -0.087 nan 4.420 nan 0.000 0.266 291 P C -0.665 176.704 177.300 0.115 0.000 1.193 291 P CA -0.053 63.095 63.100 0.080 0.000 0.770 291 P CB 0.398 32.136 31.700 0.062 0.000 0.836 292 R N 1.827 122.416 120.500 0.148 0.000 2.740 292 R HA 0.071 4.412 4.340 0.001 0.000 0.263 292 R C -0.339 176.110 176.300 0.248 0.000 0.997 292 R CA 0.269 56.514 56.100 0.241 0.000 1.108 292 R CB 0.023 30.485 30.300 0.270 0.000 0.969 292 R HN 0.380 nan 8.270 nan 0.000 0.431 293 E N 1.733 122.068 120.200 0.224 0.000 2.199 293 E HA 0.078 4.429 4.350 0.001 0.000 0.265 293 E C -0.936 175.601 176.600 -0.106 0.000 0.882 293 E CA -0.713 55.731 56.400 0.074 0.000 0.759 293 E CB 1.843 31.581 29.700 0.063 0.000 1.148 293 E HN 0.634 nan 8.360 nan 0.000 0.412 294 E N 3.394 123.453 120.200 -0.235 0.000 2.220 294 E HA -0.015 4.335 4.350 0.001 0.000 0.272 294 E C -0.552 175.929 176.600 -0.199 0.000 1.099 294 E CA -0.180 55.960 56.400 -0.433 0.000 0.907 294 E CB 0.462 29.971 29.700 -0.319 0.000 1.022 294 E HN 0.200 nan 8.360 nan 0.000 0.428 295 Q N 3.136 122.828 119.800 -0.180 0.000 2.230 295 Q HA -0.007 4.334 4.340 0.001 0.000 0.248 295 Q C 0.543 176.540 176.000 -0.006 0.000 0.915 295 Q CA -0.249 55.533 55.803 -0.035 0.000 0.900 295 Q CB 0.867 29.604 28.738 -0.000 0.000 1.229 295 Q HN 0.736 nan 8.270 nan 0.000 0.439 296 Y N 3.292 123.574 120.300 -0.029 0.000 2.181 296 Y HA -0.263 4.288 4.550 0.001 0.000 0.284 296 Y C 0.724 176.621 175.900 -0.003 0.000 1.179 296 Y CA 1.964 60.054 58.100 -0.016 0.000 1.179 296 Y CB 0.021 38.476 38.460 -0.008 0.000 0.973 296 Y HN 0.538 nan 8.280 nan 0.000 0.519 297 N N 1.171 119.543 118.700 -0.548 0.000 2.482 297 N HA -0.036 4.705 4.740 0.001 0.000 0.220 297 N C -0.001 175.362 175.510 -0.244 0.000 1.255 297 N CA 0.996 53.700 53.050 -0.576 0.000 0.850 297 N CB -0.286 37.983 38.487 -0.364 0.000 1.127 297 N HN 0.329 nan 8.380 nan 0.000 0.475 298 S N -0.496 115.110 115.700 -0.157 0.000 3.614 298 S HA -0.156 4.315 4.470 0.001 0.000 0.360 298 S C 0.543 175.231 174.600 0.146 0.000 1.023 298 S CA 1.172 59.367 58.200 -0.008 0.000 1.114 298 S CB -1.507 61.665 63.200 -0.046 0.000 0.907 298 S HN 0.736 nan 8.310 nan 0.000 0.470 299 T N -2.345 112.256 114.554 0.078 0.000 2.804 299 T HA 0.757 5.107 4.350 0.001 0.000 0.290 299 T C -0.938 173.754 174.700 -0.014 0.000 1.099 299 T CA -0.846 61.366 62.100 0.186 0.000 1.011 299 T CB 1.191 70.132 68.868 0.122 0.000 1.291 299 T HN 0.046 nan 8.240 nan 0.000 0.523 300 Y N -0.135 120.215 120.300 0.083 0.000 2.409 300 Y HA 0.708 5.259 4.550 0.001 0.000 0.339 300 Y C 0.568 176.511 175.900 0.072 0.000 1.033 300 Y CA -0.998 57.129 58.100 0.044 0.000 1.094 300 Y CB 1.936 40.401 38.460 0.008 0.000 1.210 300 Y HN 0.656 nan 8.280 nan 0.000 0.456 301 R N 2.302 122.934 120.500 0.220 0.000 2.388 301 R HA 0.713 5.054 4.340 0.001 0.000 0.314 301 R C -2.219 174.211 176.300 0.216 0.000 0.959 301 R CA -0.477 55.739 56.100 0.194 0.000 0.851 301 R CB 0.820 31.209 30.300 0.148 0.000 1.168 301 R HN 0.562 nan 8.270 nan 0.000 0.472 302 V N 5.138 125.199 119.914 0.244 0.000 2.459 302 V HA 0.481 4.602 4.120 0.001 0.000 0.295 302 V C -0.396 175.889 176.094 0.319 0.000 1.029 302 V CA -0.764 61.706 62.300 0.282 0.000 0.874 302 V CB 1.842 33.867 31.823 0.335 0.000 0.985 302 V HN 0.475 nan 8.190 nan 0.000 0.438 303 V N 3.164 123.192 119.914 0.190 0.000 2.680 303 V HA 0.660 4.781 4.120 0.001 0.000 0.309 303 V C -0.110 175.889 176.094 -0.158 0.000 1.052 303 V CA -0.350 62.004 62.300 0.090 0.000 0.908 303 V CB 2.151 34.029 31.823 0.093 0.000 1.001 303 V HN 0.866 nan 8.190 nan 0.000 0.431 304 S N 3.242 118.780 115.700 -0.270 0.000 2.561 304 S HA 0.741 5.212 4.470 0.001 0.000 0.303 304 S C -1.087 173.529 174.600 0.026 0.000 1.110 304 S CA -0.442 57.549 58.200 -0.349 0.000 1.034 304 S CB 1.472 64.135 63.200 -0.895 0.000 1.010 304 S HN 0.481 nan 8.310 nan 0.000 0.482 305 V N 5.694 125.554 119.914 -0.089 0.000 2.417 305 V HA 0.585 4.706 4.120 0.001 0.000 0.291 305 V C -0.483 175.372 176.094 -0.399 0.000 1.024 305 V CA -0.784 61.424 62.300 -0.154 0.000 0.861 305 V CB 1.311 33.057 31.823 -0.128 0.000 0.985 305 V HN 0.803 nan 8.190 nan 0.000 0.436 306 L N 4.600 125.423 121.223 -0.667 0.000 2.313 306 L HA 0.620 4.960 4.340 0.001 0.000 0.283 306 L C 0.357 176.924 176.870 -0.504 0.000 1.013 306 L CA 0.468 54.800 54.840 -0.847 0.000 0.816 306 L CB 1.909 42.999 42.059 -1.615 0.000 1.236 306 L HN 0.696 nan 8.230 nan 0.000 0.419 307 T N 4.836 119.177 114.554 -0.354 0.000 2.851 307 T HA 0.484 4.835 4.350 0.001 0.000 0.298 307 T C -0.148 174.422 174.700 -0.215 0.000 0.977 307 T CA -0.002 61.948 62.100 -0.250 0.000 1.126 307 T CB 0.702 69.469 68.868 -0.168 0.000 0.916 307 T HN 0.582 nan 8.240 nan 0.000 0.529 308 V N 1.937 121.715 119.914 -0.227 0.000 2.960 308 V HA 0.745 4.865 4.120 0.001 0.000 0.315 308 V C -0.865 175.189 176.094 -0.067 0.000 1.087 308 V CA -1.314 60.901 62.300 -0.143 0.000 0.982 308 V CB 1.535 33.141 31.823 -0.361 0.000 1.039 308 V HN 0.475 nan 8.190 nan 0.000 0.437 309 L N 2.560 123.827 121.223 0.074 0.000 2.326 309 L HA 0.505 4.845 4.340 0.001 0.000 0.278 309 L C 1.321 178.292 176.870 0.169 0.000 1.092 309 L CA 0.231 55.151 54.840 0.133 0.000 0.810 309 L CB 0.306 42.460 42.059 0.159 0.000 1.153 309 L HN 0.865 nan 8.230 nan 0.000 0.439 310 H N 1.329 120.444 119.070 0.075 0.000 2.267 310 H HA -0.235 4.322 4.556 0.001 0.000 0.291 310 H C 1.692 177.113 175.328 0.154 0.000 1.094 310 H CA 2.432 58.539 56.048 0.099 0.000 1.227 310 H CB -0.020 29.786 29.762 0.074 0.000 1.351 310 H HN 0.673 nan 8.280 nan 0.000 0.483 311 Q N 1.095 121.057 119.800 0.271 0.000 2.135 311 Q HA -0.179 4.162 4.340 0.001 0.000 0.204 311 Q C 1.129 177.234 176.000 0.175 0.000 0.981 311 Q CA 1.874 57.790 55.803 0.189 0.000 0.856 311 Q CB -0.342 28.476 28.738 0.133 0.000 0.902 311 Q HN 0.455 nan 8.270 nan 0.000 0.425 312 D N 0.581 121.104 120.400 0.205 0.000 2.092 312 D HA -0.152 4.489 4.640 0.001 0.000 0.193 312 D C 1.536 177.992 176.300 0.260 0.000 0.994 312 D CA 1.337 55.468 54.000 0.219 0.000 0.828 312 D CB -0.717 40.261 40.800 0.297 0.000 0.963 312 D HN 0.437 nan 8.370 nan 0.000 0.450 313 W N 1.422 122.818 121.300 0.161 0.000 2.333 313 W HA -0.155 4.506 4.660 0.001 0.000 0.316 313 W C 1.750 178.315 176.519 0.076 0.000 1.215 313 W CA 0.904 58.327 57.345 0.129 0.000 1.278 313 W CB -0.487 28.961 29.460 -0.019 0.000 1.154 313 W HN -0.005 nan 8.180 nan 0.000 0.486 314 L N 1.088 122.397 121.223 0.143 0.000 2.265 314 L HA -0.221 4.120 4.340 0.001 0.000 0.215 314 L C 1.800 178.651 176.870 -0.033 0.000 1.117 314 L CA 0.960 55.819 54.840 0.031 0.000 0.782 314 L CB -0.928 41.201 42.059 0.116 0.000 0.914 314 L HN -0.020 nan 8.230 nan 0.000 0.441 315 N N 0.022 118.720 118.700 -0.004 0.000 2.412 315 N HA 0.018 4.759 4.740 0.001 0.000 0.184 315 N C 1.403 176.876 175.510 -0.062 0.000 1.101 315 N CA 1.020 54.063 53.050 -0.011 0.000 0.881 315 N CB 0.868 39.370 38.487 0.024 0.000 0.969 315 N HN 0.400 nan 8.380 nan 0.000 0.459 316 G N 0.679 109.393 108.800 -0.144 0.000 2.159 316 G HA2 -0.247 3.714 3.960 0.001 0.000 0.227 316 G HA3 -0.247 3.714 3.960 0.001 0.000 0.227 316 G C 0.009 174.818 174.900 -0.152 0.000 0.986 316 G CA -0.365 44.624 45.100 -0.185 0.000 0.651 316 G HN 0.248 nan 8.290 nan 0.000 0.523 317 K N 0.886 121.227 120.400 -0.099 0.000 2.469 317 K HA 0.272 4.592 4.320 0.001 0.000 0.274 317 K C 0.378 176.854 176.600 -0.207 0.000 0.983 317 K CA 0.507 56.708 56.287 -0.145 0.000 0.974 317 K CB 0.522 32.930 32.500 -0.153 0.000 0.913 317 K HN 0.528 nan 8.250 nan 0.000 0.493 318 E N 1.491 121.535 120.200 -0.261 0.000 2.214 318 E HA 0.222 4.573 4.350 0.001 0.000 0.274 318 E C -1.180 175.225 176.600 -0.326 0.000 0.977 318 E CA -0.599 55.708 56.400 -0.154 0.000 0.827 318 E CB 0.881 30.541 29.700 -0.066 0.000 1.130 318 E HN 0.308 nan 8.360 nan 0.000 0.394 319 Y N 1.287 121.700 120.300 0.188 0.000 2.326 319 Y HA 0.275 4.825 4.550 0.001 0.000 0.331 319 Y C 0.031 176.097 175.900 0.277 0.000 0.962 319 Y CA -0.764 57.511 58.100 0.291 0.000 1.167 319 Y CB 1.486 40.177 38.460 0.385 0.000 1.148 319 Y HN 0.270 nan 8.280 nan 0.000 0.463 320 K N 3.235 123.851 120.400 0.361 0.000 2.206 320 K HA 0.631 4.952 4.320 0.001 0.000 0.264 320 K C -1.390 175.300 176.600 0.150 0.000 0.967 320 K CA -0.546 55.875 56.287 0.224 0.000 0.844 320 K CB 1.180 33.762 32.500 0.136 0.000 1.099 320 K HN 0.811 nan 8.250 nan 0.000 0.441 321 c N 5.478 123.997 118.600 -0.135 0.000 2.301 321 c HA 0.453 5.024 4.570 0.001 0.000 0.323 321 c C -0.714 173.218 174.090 -0.263 0.000 1.265 321 c CA -0.699 55.299 56.329 -0.553 0.000 1.503 321 c CB -0.183 41.822 42.510 -0.841 0.000 2.195 321 c HN 0.958 nan 8.230 nan 0.000 0.477 322 K N 5.611 125.910 120.400 -0.168 0.000 2.293 322 K HA 0.655 4.976 4.320 0.001 0.000 0.267 322 K C -0.888 175.614 176.600 -0.163 0.000 1.010 322 K CA -0.398 55.834 56.287 -0.092 0.000 0.875 322 K CB 1.142 33.676 32.500 0.057 0.000 1.106 322 K HN 0.666 nan 8.250 nan 0.000 0.450 323 V N 2.521 122.306 119.914 -0.215 0.000 2.617 323 V HA 0.402 4.523 4.120 0.001 0.000 0.298 323 V C -0.406 175.543 176.094 -0.242 0.000 1.048 323 V CA -0.666 61.437 62.300 -0.330 0.000 0.964 323 V CB 1.767 33.380 31.823 -0.348 0.000 1.004 323 V HN 0.803 nan 8.190 nan 0.000 0.466 324 S N 3.934 119.472 115.700 -0.269 0.000 2.614 324 S HA 0.534 5.005 4.470 0.001 0.000 0.288 324 S C -0.799 173.701 174.600 -0.167 0.000 1.137 324 S CA -0.744 57.353 58.200 -0.172 0.000 0.992 324 S CB 1.171 64.301 63.200 -0.118 0.000 1.026 324 S HN 0.805 nan 8.310 nan 0.000 0.486 325 N N 2.127 120.751 118.700 -0.126 0.000 2.455 325 N HA 0.130 4.871 4.740 0.001 0.000 0.285 325 N C 0.573 176.039 175.510 -0.073 0.000 1.080 325 N CA -0.565 52.423 53.050 -0.103 0.000 0.932 325 N CB 1.513 39.934 38.487 -0.109 0.000 1.610 325 N HN 0.686 nan 8.380 nan 0.000 0.493 326 K N 1.715 122.080 120.400 -0.058 0.000 2.211 326 K HA -0.069 4.251 4.320 0.001 0.000 0.204 326 K C 0.970 177.546 176.600 -0.040 0.000 1.047 326 K CA 1.626 57.887 56.287 -0.044 0.000 0.935 326 K CB -0.027 32.452 32.500 -0.036 0.000 0.728 326 K HN 0.332 nan 8.250 nan 0.000 0.452 327 A N 1.384 124.180 122.820 -0.041 0.000 2.346 327 A HA 0.242 4.563 4.320 0.001 0.000 0.242 327 A C -0.027 177.533 177.584 -0.040 0.000 1.323 327 A CA -0.214 51.803 52.037 -0.033 0.000 0.940 327 A CB -0.364 18.621 19.000 -0.025 0.000 0.943 327 A HN 0.377 nan 8.150 nan 0.000 0.501 328 L N -1.628 119.566 121.223 -0.048 0.000 2.470 328 L HA 0.544 4.885 4.340 0.001 0.000 0.268 328 L C -2.247 174.593 176.870 -0.050 0.000 0.964 328 L CA -1.443 53.364 54.840 -0.054 0.000 0.839 328 L CB 1.637 43.653 42.059 -0.073 0.000 1.276 328 L HN -0.002 nan 8.230 nan 0.000 0.403 329 P HA -0.070 nan 4.420 nan 0.000 0.209 329 P C -0.669 176.605 177.300 -0.044 0.000 1.167 329 P CA 1.947 65.023 63.100 -0.039 0.000 0.941 329 P CB 0.143 31.821 31.700 -0.037 0.000 0.787 330 A N -1.717 121.073 122.820 -0.049 0.000 2.356 330 A HA 0.608 4.929 4.320 0.001 0.000 0.323 330 A C -2.625 174.918 177.584 -0.067 0.000 1.119 330 A CA -1.791 50.215 52.037 -0.053 0.000 0.790 330 A CB 0.150 19.121 19.000 -0.049 0.000 1.273 330 A HN -0.043 nan 8.150 nan 0.000 0.452 331 P HA 0.206 nan 4.420 nan 0.000 0.268 331 P C -0.746 176.496 177.300 -0.097 0.000 1.204 331 P CA 0.365 63.411 63.100 -0.089 0.000 0.768 331 P CB 0.282 31.937 31.700 -0.076 0.000 0.842 332 I N 2.896 123.394 120.570 -0.120 0.000 2.395 332 I HA 0.172 4.343 4.170 0.001 0.000 0.289 332 I C 0.862 176.903 176.117 -0.125 0.000 1.023 332 I CA -0.022 61.203 61.300 -0.124 0.000 1.350 332 I CB 0.613 38.524 38.000 -0.149 0.000 1.409 332 I HN 0.243 nan 8.210 nan 0.000 0.507 333 E N 6.714 126.849 120.200 -0.109 0.000 2.187 333 E HA 0.440 4.791 4.350 0.001 0.000 0.268 333 E C -1.120 175.428 176.600 -0.087 0.000 0.896 333 E CA -0.947 55.392 56.400 -0.102 0.000 0.766 333 E CB 2.154 31.795 29.700 -0.098 0.000 1.142 333 E HN 0.389 nan 8.360 nan 0.000 0.408 334 K N 2.050 122.402 120.400 -0.081 0.000 2.378 334 K HA 0.505 4.825 4.320 0.001 0.000 0.252 334 K C -0.802 175.800 176.600 0.003 0.000 0.931 334 K CA -0.707 55.552 56.287 -0.047 0.000 0.794 334 K CB 2.370 34.831 32.500 -0.065 0.000 1.181 334 K HN 0.355 nan 8.250 nan 0.000 0.425 335 T N 2.453 117.030 114.554 0.039 0.000 2.876 335 T HA 0.629 4.980 4.350 0.001 0.000 0.289 335 T C -0.709 174.071 174.700 0.134 0.000 1.014 335 T CA -0.650 61.506 62.100 0.092 0.000 0.986 335 T CB 1.391 70.291 68.868 0.053 0.000 1.021 335 T HN 0.585 nan 8.240 nan 0.000 0.458 336 I N 1.918 122.623 120.570 0.224 0.000 2.913 336 I HA 0.725 4.896 4.170 0.001 0.000 0.302 336 I C -1.246 175.058 176.117 0.312 0.000 1.246 336 I CA -0.260 61.198 61.300 0.263 0.000 1.010 336 I CB 1.937 40.129 38.000 0.319 0.000 1.259 336 I HN 0.895 nan 8.210 nan 0.000 0.434 337 S N 4.379 120.169 115.700 0.150 0.000 2.615 337 S HA 0.379 4.850 4.470 0.001 0.000 0.268 337 S C -1.221 173.057 174.600 -0.537 0.000 1.146 337 S CA -1.041 57.005 58.200 -0.257 0.000 0.818 337 S CB 1.417 64.521 63.200 -0.160 0.000 1.111 337 S HN 0.770 nan 8.310 nan 0.000 0.465 338 K N 0.524 120.265 120.400 -1.098 0.000 2.355 338 K HA 0.521 4.842 4.320 0.001 0.000 0.270 338 K C 0.469 176.914 176.600 -0.258 0.000 1.003 338 K CA 0.072 55.962 56.287 -0.660 0.000 0.957 338 K CB 0.397 32.423 32.500 -0.789 0.000 0.939 338 K HN 0.877 nan 8.250 nan 0.000 0.482 339 A N 3.865 126.619 122.820 -0.111 0.000 2.498 339 A HA 0.087 4.408 4.320 0.001 0.000 0.239 339 A C -0.379 177.232 177.584 0.046 0.000 1.068 339 A CA 0.054 52.089 52.037 -0.004 0.000 0.766 339 A CB 0.153 19.169 19.000 0.028 0.000 1.003 339 A HN 0.750 nan 8.150 nan 0.000 0.497 340 K N 0.703 121.163 120.400 0.100 0.000 2.219 340 K HA 0.535 4.856 4.320 0.001 0.000 0.258 340 K C 0.471 177.219 176.600 0.247 0.000 1.008 340 K CA 0.777 57.132 56.287 0.113 0.000 0.928 340 K CB 0.683 33.224 32.500 0.067 0.000 0.983 340 K HN 1.400 nan 8.250 nan 0.000 0.484 341 G N 0.676 109.591 108.800 0.191 0.000 2.362 341 G HA2 -0.096 3.865 3.960 0.001 0.000 0.656 341 G HA3 -0.096 3.865 3.960 0.001 0.000 0.656 341 G C -1.646 173.381 174.900 0.213 0.000 1.376 341 G CA -1.044 44.161 45.100 0.174 0.000 0.971 341 G HN 0.472 nan 8.290 nan 0.000 0.636 342 Q N 1.374 121.233 119.800 0.098 0.000 2.281 342 Q HA 0.492 4.833 4.340 0.001 0.000 0.267 342 Q C -1.620 174.532 176.000 0.254 0.000 1.053 342 Q CA -1.213 54.665 55.803 0.124 0.000 0.905 342 Q CB 0.728 29.496 28.738 0.050 0.000 1.195 342 Q HN 0.489 nan 8.270 nan 0.000 0.398 343 P HA 0.071 nan 4.420 nan 0.000 0.269 343 P C -1.039 176.433 177.300 0.287 0.000 1.209 343 P CA 0.188 63.497 63.100 0.349 0.000 0.776 343 P CB 0.704 32.539 31.700 0.225 0.000 0.876 344 R N 1.071 121.777 120.500 0.343 0.000 2.599 344 R HA 0.309 4.650 4.340 0.001 0.000 0.295 344 R C 0.108 176.501 176.300 0.154 0.000 0.963 344 R CA -0.849 55.380 56.100 0.216 0.000 0.883 344 R CB 1.900 32.316 30.300 0.195 0.000 1.171 344 R HN 0.509 nan 8.270 nan 0.000 0.450 345 E N 5.057 125.305 120.200 0.080 0.000 2.299 345 E HA 0.093 4.444 4.350 0.001 0.000 0.272 345 E C -1.947 174.640 176.600 -0.023 0.000 1.043 345 E CA -1.669 54.734 56.400 0.006 0.000 0.895 345 E CB 0.748 30.438 29.700 -0.017 0.000 1.011 345 E HN 0.227 nan 8.360 nan 0.000 0.432 346 P HA 0.044 nan 4.420 nan 0.000 0.275 346 P C -1.082 176.162 177.300 -0.094 0.000 1.228 346 P CA -0.241 62.837 63.100 -0.036 0.000 0.786 346 P CB 0.906 32.495 31.700 -0.184 0.000 0.927 347 Q N 1.420 121.167 119.800 -0.087 0.000 2.290 347 Q HA 0.409 4.750 4.340 0.001 0.000 0.259 347 Q C -0.493 175.224 176.000 -0.472 0.000 0.941 347 Q CA -0.773 54.864 55.803 -0.278 0.000 0.912 347 Q CB 1.782 30.432 28.738 -0.147 0.000 1.244 347 Q HN 0.225 nan 8.270 nan 0.000 0.441 348 V N 4.031 123.568 119.914 -0.628 0.000 2.384 348 V HA 0.422 4.543 4.120 0.001 0.000 0.287 348 V C -1.057 174.641 176.094 -0.660 0.000 1.020 348 V CA -0.705 61.285 62.300 -0.516 0.000 0.850 348 V CB 0.527 32.141 31.823 -0.349 0.000 0.987 348 V HN 0.559 nan 8.190 nan 0.000 0.436 349 Y N 1.882 122.151 120.300 -0.051 0.000 2.373 349 Y HA 0.581 5.132 4.550 0.001 0.000 0.336 349 Y C 0.601 176.507 175.900 0.010 0.000 0.979 349 Y CA -1.003 57.088 58.100 -0.015 0.000 1.080 349 Y CB 2.181 40.638 38.460 -0.004 0.000 1.190 349 Y HN 0.693 nan 8.280 nan 0.000 0.446 350 T N 2.151 116.813 114.554 0.181 0.000 2.837 350 T HA 0.816 5.166 4.350 0.001 0.000 0.285 350 T C -0.694 174.124 174.700 0.196 0.000 0.984 350 T CA -0.751 61.454 62.100 0.174 0.000 1.049 350 T CB 0.662 69.627 68.868 0.162 0.000 0.947 350 T HN 0.490 nan 8.240 nan 0.000 0.472 351 L N 4.490 125.827 121.223 0.191 0.000 2.362 351 L HA 0.548 4.889 4.340 0.001 0.000 0.275 351 L C -2.173 174.734 176.870 0.061 0.000 0.998 351 L CA -2.561 52.360 54.840 0.135 0.000 0.820 351 L CB 2.152 44.291 42.059 0.133 0.000 1.270 351 L HN 0.468 nan 8.230 nan 0.000 0.415 352 P HA 0.304 nan 4.420 nan 0.000 0.275 352 P C -2.673 174.507 177.300 -0.199 0.000 1.266 352 P CA -1.499 61.539 63.100 -0.103 0.000 0.793 352 P CB -0.262 31.532 31.700 0.157 0.000 1.074 353 P HA 0.071 nan 4.420 nan 0.000 0.269 353 P C 0.176 177.403 177.300 -0.122 0.000 1.215 353 P CA 0.112 63.037 63.100 -0.292 0.000 0.780 353 P CB 0.169 31.618 31.700 -0.418 0.000 0.898 354 S N 1.265 116.910 115.700 -0.091 0.000 2.576 354 S HA 0.058 4.528 4.470 0.001 0.000 0.276 354 S C 1.512 176.097 174.600 -0.024 0.000 1.339 354 S CA -0.418 57.757 58.200 -0.042 0.000 1.039 354 S CB 0.074 63.248 63.200 -0.043 0.000 0.902 354 S HN 0.423 nan 8.310 nan 0.000 0.516 355 R N 2.277 122.779 120.500 0.003 0.000 2.117 355 R HA -0.147 4.194 4.340 0.001 0.000 0.243 355 R C 0.915 177.219 176.300 0.007 0.000 1.143 355 R CA 2.191 58.303 56.100 0.019 0.000 0.968 355 R CB -0.387 29.928 30.300 0.025 0.000 0.863 355 R HN 0.724 nan 8.270 nan 0.000 0.444 356 D N -0.000 120.397 120.400 -0.006 0.000 2.178 356 D HA -0.172 4.469 4.640 0.001 0.000 0.202 356 D C 1.547 177.836 176.300 -0.019 0.000 0.974 356 D CA 1.038 55.032 54.000 -0.010 0.000 0.841 356 D CB -0.053 40.738 40.800 -0.015 0.000 0.953 356 D HN 0.479 nan 8.370 nan 0.000 0.478 357 E N 0.304 120.484 120.200 -0.033 0.000 2.274 357 E HA -0.046 4.304 4.350 0.001 0.000 0.194 357 E C 1.968 178.545 176.600 -0.038 0.000 0.996 357 E CA 0.031 56.402 56.400 -0.049 0.000 0.840 357 E CB 0.034 29.684 29.700 -0.083 0.000 0.772 357 E HN 0.230 nan 8.360 nan 0.000 0.491 358 L N 0.841 122.055 121.223 -0.016 0.000 2.549 358 L HA -0.088 4.252 4.340 0.001 0.000 0.229 358 L C 2.330 179.211 176.870 0.019 0.000 1.158 358 L CA 1.264 56.114 54.840 0.016 0.000 0.842 358 L CB -0.436 41.655 42.059 0.054 0.000 0.952 358 L HN 0.280 nan 8.230 nan 0.000 0.452 359 T N -4.241 110.316 114.554 0.006 0.000 3.088 359 T HA 0.034 4.385 4.350 0.001 0.000 0.259 359 T C 0.956 175.656 174.700 0.001 0.000 1.122 359 T CA 0.060 62.164 62.100 0.006 0.000 1.095 359 T CB 0.070 68.939 68.868 0.001 0.000 0.930 359 T HN -0.018 nan 8.240 nan 0.000 0.508 360 K N 1.599 121.995 120.400 -0.007 0.000 2.109 360 K HA 0.387 4.708 4.320 0.001 0.000 0.243 360 K C 0.592 177.188 176.600 -0.006 0.000 1.006 360 K CA -0.597 55.683 56.287 -0.013 0.000 0.917 360 K CB 0.625 33.108 32.500 -0.029 0.000 1.081 360 K HN 0.132 nan 8.250 nan 0.000 0.468 361 N N 0.020 118.716 118.700 -0.007 0.000 2.422 361 N HA -0.084 4.657 4.740 0.001 0.000 0.181 361 N C -0.221 175.285 175.510 -0.007 0.000 1.080 361 N CA 0.304 53.355 53.050 0.002 0.000 0.893 361 N CB 0.417 38.905 38.487 0.003 0.000 0.973 361 N HN 0.327 nan 8.380 nan 0.000 0.456 362 Q N 1.053 120.835 119.800 -0.030 0.000 2.340 362 Q HA 0.412 4.753 4.340 0.001 0.000 0.268 362 Q C -1.148 174.799 176.000 -0.089 0.000 1.031 362 Q CA -0.661 55.109 55.803 -0.055 0.000 0.804 362 Q CB 2.101 30.805 28.738 -0.057 0.000 1.286 362 Q HN -0.003 nan 8.270 nan 0.000 0.448 363 V N -0.440 119.391 119.914 -0.139 0.000 3.102 363 V HA 0.838 4.959 4.120 0.001 0.000 0.312 363 V C -0.794 175.130 176.094 -0.285 0.000 1.135 363 V CA -0.810 61.364 62.300 -0.210 0.000 1.022 363 V CB 2.378 34.039 31.823 -0.270 0.000 1.056 363 V HN 0.681 nan 8.190 nan 0.000 0.436 364 S N 2.803 118.322 115.700 -0.302 0.000 2.451 364 S HA 0.728 5.198 4.470 0.001 0.000 0.301 364 S C -0.505 173.858 174.600 -0.396 0.000 1.116 364 S CA -0.544 57.470 58.200 -0.310 0.000 1.093 364 S CB 0.968 64.047 63.200 -0.202 0.000 1.017 364 S HN 0.675 nan 8.310 nan 0.000 0.482 365 L N 3.201 124.148 121.223 -0.461 0.000 2.296 365 L HA 0.472 4.813 4.340 0.001 0.000 0.286 365 L C -0.069 176.724 176.870 -0.128 0.000 1.023 365 L CA -0.414 54.174 54.840 -0.420 0.000 0.812 365 L CB 1.458 43.130 42.059 -0.646 0.000 1.223 365 L HN 0.541 nan 8.230 nan 0.000 0.421 366 T N 1.446 116.069 114.554 0.114 0.000 2.823 366 T HA 0.260 4.611 4.350 0.001 0.000 0.279 366 T C -0.683 174.279 174.700 0.437 0.000 0.998 366 T CA -0.343 61.935 62.100 0.298 0.000 0.994 366 T CB 1.671 70.662 68.868 0.206 0.000 0.960 366 T HN 0.600 nan 8.240 nan 0.000 0.448 367 c N 5.456 124.343 118.600 0.477 0.000 2.316 367 c HA 0.709 5.280 4.570 0.001 0.000 0.324 367 c C -0.456 173.733 174.090 0.165 0.000 1.226 367 c CA -0.948 55.504 56.329 0.204 0.000 1.450 367 c CB -1.165 41.279 42.510 -0.110 0.000 2.123 367 c HN 0.848 nan 8.230 nan 0.000 0.454 368 L N 7.701 128.984 121.223 0.098 0.000 2.275 368 L HA 0.751 5.091 4.340 0.001 0.000 0.288 368 L C -0.683 176.159 176.870 -0.047 0.000 1.046 368 L CA 0.289 55.074 54.840 -0.092 0.000 0.805 368 L CB 1.410 43.434 42.059 -0.057 0.000 1.193 368 L HN 0.501 nan 8.230 nan 0.000 0.426 369 V N 5.673 125.568 119.914 -0.033 0.000 2.409 369 V HA 0.567 4.688 4.120 0.001 0.000 0.290 369 V C -0.412 175.851 176.094 0.282 0.000 1.017 369 V CA -0.645 61.689 62.300 0.058 0.000 0.841 369 V CB 1.184 33.003 31.823 -0.007 0.000 1.003 369 V HN 0.888 nan 8.190 nan 0.000 0.426 370 K N 2.076 122.614 120.400 0.229 0.000 2.433 370 K HA 0.915 5.236 4.320 0.001 0.000 0.252 370 K C 0.742 177.450 176.600 0.180 0.000 1.015 370 K CA -0.385 56.038 56.287 0.227 0.000 0.860 370 K CB 1.712 34.272 32.500 0.100 0.000 1.359 370 K HN 0.852 nan 8.250 nan 0.000 0.452 371 G N -0.008 108.832 108.800 0.067 0.000 2.168 371 G HA2 -0.282 3.679 3.960 0.001 0.000 0.263 371 G HA3 -0.282 3.679 3.960 0.001 0.000 0.263 371 G C -0.224 174.729 174.900 0.088 0.000 0.977 371 G CA 0.730 45.861 45.100 0.051 0.000 0.659 371 G HN 0.664 nan 8.290 nan 0.000 0.533 372 F N -1.026 118.953 119.950 0.048 0.000 2.377 372 F HA 0.838 5.365 4.527 0.001 0.000 0.328 372 F C -0.131 175.799 175.800 0.217 0.000 1.094 372 F CA -2.171 55.798 58.000 -0.052 0.000 1.093 372 F CB 0.958 39.723 39.000 -0.392 0.000 1.214 372 F HN 0.169 nan 8.300 nan 0.000 0.518 373 Y N 2.173 122.671 120.300 0.330 0.000 2.480 373 Y HA 0.447 4.997 4.550 0.001 0.000 0.329 373 Y C -2.934 173.228 175.900 0.437 0.000 1.127 373 Y CA -2.327 55.996 58.100 0.371 0.000 1.037 373 Y CB 2.210 40.819 38.460 0.248 0.000 1.320 373 Y HN 0.441 nan 8.280 nan 0.000 0.446 374 P HA 0.107 nan 4.420 nan 0.000 0.293 374 P C 0.251 177.397 177.300 -0.257 0.000 1.298 374 P CA 0.407 62.899 63.100 -1.013 0.000 0.757 374 P CB 0.640 31.935 31.700 -0.675 0.000 1.262 375 S N -2.526 112.854 115.700 -0.534 0.000 2.561 375 S HA -0.022 4.448 4.470 0.001 0.000 0.225 375 S C 0.327 174.893 174.600 -0.057 0.000 0.977 375 S CA 0.321 58.264 58.200 -0.427 0.000 0.926 375 S CB -0.968 61.547 63.200 -1.142 0.000 0.769 375 S HN 0.264 nan 8.310 nan 0.000 0.533 376 D N 1.814 122.165 120.400 -0.081 0.000 2.401 376 D HA 0.473 5.114 4.640 0.001 0.000 0.254 376 D C -0.241 176.017 176.300 -0.070 0.000 1.192 376 D CA 0.385 54.344 54.000 -0.069 0.000 0.885 376 D CB 0.901 41.665 40.800 -0.060 0.000 1.147 376 D HN 0.442 nan 8.370 nan 0.000 0.478 377 I N -0.012 120.497 120.570 -0.102 0.000 3.021 377 I HA 0.535 4.705 4.170 0.001 0.000 0.305 377 I C -1.902 174.135 176.117 -0.134 0.000 1.434 377 I CA -0.669 60.537 61.300 -0.156 0.000 0.969 377 I CB 1.841 39.600 38.000 -0.401 0.000 1.328 377 I HN 0.387 nan 8.210 nan 0.000 0.486 378 A N 4.418 127.158 122.820 -0.132 0.000 2.449 378 A HA 0.844 5.165 4.320 0.001 0.000 0.302 378 A C -1.894 175.623 177.584 -0.112 0.000 1.048 378 A CA -0.472 51.516 52.037 -0.082 0.000 0.708 378 A CB 1.895 20.868 19.000 -0.045 0.000 1.274 378 A HN 0.416 nan 8.150 nan 0.000 0.410 379 V N 1.724 121.591 119.914 -0.078 0.000 2.638 379 V HA 0.607 4.728 4.120 0.001 0.000 0.306 379 V C -0.306 175.695 176.094 -0.155 0.000 1.052 379 V CA -0.432 61.775 62.300 -0.155 0.000 0.885 379 V CB 1.710 33.443 31.823 -0.150 0.000 0.999 379 V HN 1.037 nan 8.190 nan 0.000 0.424 380 E N 1.875 121.903 120.200 -0.286 0.000 2.416 380 E HA 0.618 4.968 4.350 0.001 0.000 0.273 380 E C -1.881 174.461 176.600 -0.430 0.000 0.935 380 E CA -0.664 55.557 56.400 -0.300 0.000 0.784 380 E CB 2.785 32.462 29.700 -0.038 0.000 1.301 380 E HN 0.586 nan 8.360 nan 0.000 0.454 381 W N 0.468 121.530 121.300 -0.398 0.000 2.864 381 W HA 0.453 5.114 4.660 0.001 0.000 0.343 381 W C -0.307 176.221 176.519 0.016 0.000 1.109 381 W CA -0.229 57.010 57.345 -0.176 0.000 1.192 381 W CB 1.797 31.141 29.460 -0.193 0.000 1.426 381 W HN 0.366 nan 8.180 nan 0.000 0.529 382 E N 0.379 120.797 120.200 0.364 0.000 2.446 382 E HA 0.647 4.998 4.350 0.001 0.000 0.276 382 E C -1.283 175.481 176.600 0.274 0.000 0.969 382 E CA -1.107 55.448 56.400 0.259 0.000 0.800 382 E CB 2.346 32.136 29.700 0.151 0.000 1.341 382 E HN 0.208 nan 8.360 nan 0.000 0.460 383 S N 1.279 117.049 115.700 0.116 0.000 2.677 383 S HA 0.355 4.826 4.470 0.001 0.000 0.283 383 S C -0.418 174.121 174.600 -0.102 0.000 1.159 383 S CA -0.940 57.192 58.200 -0.113 0.000 1.001 383 S CB 0.663 63.730 63.200 -0.222 0.000 1.032 383 S HN 0.631 nan 8.310 nan 0.000 0.487 384 N N 1.840 120.463 118.700 -0.128 0.000 2.727 384 N HA -0.200 4.541 4.740 0.001 0.000 0.249 384 N C 1.036 176.532 175.510 -0.024 0.000 1.048 384 N CA 1.464 54.468 53.050 -0.077 0.000 0.714 384 N CB -1.660 36.772 38.487 -0.092 0.000 0.959 384 N HN 2.013 nan 8.380 nan 0.000 0.544 385 G N -1.188 107.614 108.800 0.004 0.000 2.184 385 G HA2 -0.350 3.611 3.960 0.001 0.000 0.264 385 G HA3 -0.350 3.611 3.960 0.001 0.000 0.264 385 G C -0.081 174.840 174.900 0.034 0.000 0.975 385 G CA 0.891 46.005 45.100 0.024 0.000 0.642 385 G HN 0.586 nan 8.290 nan 0.000 0.536 386 Q N 0.047 119.870 119.800 0.039 0.000 2.301 386 Q HA 0.493 4.834 4.340 0.001 0.000 0.267 386 Q C -2.702 173.354 176.000 0.093 0.000 1.035 386 Q CA -2.284 53.551 55.803 0.053 0.000 0.856 386 Q CB 1.950 30.711 28.738 0.038 0.000 1.337 386 Q HN 0.100 nan 8.270 nan 0.000 0.450 387 P HA -0.041 nan 4.420 nan 0.000 0.267 387 P C -0.966 176.439 177.300 0.174 0.000 1.205 387 P CA 0.378 63.563 63.100 0.142 0.000 0.765 387 P CB 0.580 32.350 31.700 0.116 0.000 0.828 388 E N 2.947 123.297 120.200 0.250 0.000 2.176 388 E HA 0.122 4.472 4.350 0.001 0.000 0.267 388 E C 0.534 177.344 176.600 0.350 0.000 0.893 388 E CA -0.374 56.193 56.400 0.277 0.000 0.761 388 E CB 1.391 31.293 29.700 0.337 0.000 1.133 388 E HN 0.472 nan 8.360 nan 0.000 0.409 389 N N 2.295 121.126 118.700 0.217 0.000 2.294 389 N HA -0.078 4.663 4.740 0.001 0.000 0.186 389 N C 0.238 175.721 175.510 -0.045 0.000 1.107 389 N CA 0.005 53.122 53.050 0.112 0.000 0.884 389 N CB 0.162 38.670 38.487 0.034 0.000 1.030 389 N HN 0.319 nan 8.380 nan 0.000 0.482 390 N N 0.249 118.957 118.700 0.014 0.000 3.115 390 N HA -0.022 4.718 4.740 0.001 0.000 0.305 390 N C -1.060 174.408 175.510 -0.069 0.000 1.305 390 N CA -0.293 52.718 53.050 -0.064 0.000 1.154 390 N CB -0.169 38.288 38.487 -0.049 0.000 1.454 390 N HN 0.311 nan 8.380 nan 0.000 0.551 391 Y N -1.346 118.896 120.300 -0.098 0.000 2.570 391 Y HA 0.652 5.203 4.550 0.001 0.000 0.345 391 Y C -1.170 174.721 175.900 -0.015 0.000 1.014 391 Y CA -1.242 56.781 58.100 -0.128 0.000 1.063 391 Y CB 1.024 39.375 38.460 -0.182 0.000 1.272 391 Y HN -0.254 nan 8.280 nan 0.000 0.477 392 K N 1.683 122.185 120.400 0.170 0.000 2.422 392 K HA 0.569 4.889 4.320 0.001 0.000 0.251 392 K C -1.393 175.369 176.600 0.271 0.000 0.933 392 K CA -0.764 55.600 56.287 0.128 0.000 0.798 392 K CB 2.320 34.845 32.500 0.042 0.000 1.238 392 K HN 0.931 nan 8.250 nan 0.000 0.428 393 T N 1.236 115.942 114.554 0.253 0.000 2.841 393 T HA 0.306 4.657 4.350 0.001 0.000 0.283 393 T C -0.001 174.801 174.700 0.170 0.000 1.000 393 T CA -0.635 61.616 62.100 0.253 0.000 0.977 393 T CB 1.434 70.462 68.868 0.266 0.000 0.979 393 T HN 0.666 nan 8.240 nan 0.000 0.446 394 T N 1.885 116.546 114.554 0.179 0.000 2.868 394 T HA 0.466 4.817 4.350 0.001 0.000 0.292 394 T C -2.510 172.253 174.700 0.106 0.000 1.028 394 T CA -1.451 60.730 62.100 0.134 0.000 1.059 394 T CB 0.122 69.086 68.868 0.161 0.000 0.991 394 T HN 0.184 nan 8.240 nan 0.000 0.531 395 P HA 0.371 nan 4.420 nan 0.000 0.274 395 P C -2.564 174.769 177.300 0.055 0.000 1.256 395 P CA -1.543 61.593 63.100 0.059 0.000 0.795 395 P CB -0.611 31.116 31.700 0.044 0.000 1.038 396 P HA 0.132 nan 4.420 nan 0.000 0.271 396 P C -0.989 176.355 177.300 0.075 0.000 1.218 396 P CA 0.230 63.404 63.100 0.122 0.000 0.780 396 P CB 0.435 32.212 31.700 0.129 0.000 0.901 397 V N 3.636 123.470 119.914 -0.134 0.000 2.540 397 V HA 0.225 4.346 4.120 0.001 0.000 0.302 397 V C -0.067 175.876 176.094 -0.251 0.000 1.035 397 V CA -0.954 61.190 62.300 -0.260 0.000 0.873 397 V CB 1.748 33.144 31.823 -0.712 0.000 0.992 397 V HN 0.383 nan 8.190 nan 0.000 0.428 398 L N 4.277 125.344 121.223 -0.260 0.000 2.477 398 L HA 0.333 4.674 4.340 0.001 0.000 0.272 398 L C 0.101 176.836 176.870 -0.224 0.000 1.157 398 L CA 0.905 55.391 54.840 -0.590 0.000 0.889 398 L CB 0.193 41.989 42.059 -0.438 0.000 1.158 398 L HN 0.686 nan 8.230 nan 0.000 0.473 399 D N 1.724 122.010 120.400 -0.189 0.000 2.340 399 D HA 0.167 4.808 4.640 0.001 0.000 0.251 399 D C 0.976 177.234 176.300 -0.070 0.000 1.080 399 D CA 0.406 54.417 54.000 0.019 0.000 0.971 399 D CB 1.921 42.766 40.800 0.075 0.000 1.137 399 D HN 0.701 nan 8.370 nan 0.000 0.475 400 S N 0.403 116.081 115.700 -0.036 0.000 2.500 400 S HA -0.182 4.289 4.470 0.001 0.000 0.239 400 S C 0.818 175.380 174.600 -0.063 0.000 0.989 400 S CA 0.853 59.024 58.200 -0.048 0.000 0.951 400 S CB -0.125 63.055 63.200 -0.033 0.000 0.759 400 S HN 0.559 nan 8.310 nan 0.000 0.523 401 D N -0.360 119.997 120.400 -0.072 0.000 2.368 401 D HA 0.292 4.933 4.640 0.001 0.000 0.218 401 D C 1.315 177.556 176.300 -0.098 0.000 1.112 401 D CA 0.359 54.316 54.000 -0.072 0.000 0.834 401 D CB -0.342 40.425 40.800 -0.054 0.000 0.953 401 D HN 0.487 nan 8.370 nan 0.000 0.505 402 G N 0.299 109.016 108.800 -0.138 0.000 2.195 402 G HA2 -0.284 3.676 3.960 0.001 0.000 0.246 402 G HA3 -0.284 3.676 3.960 0.001 0.000 0.246 402 G C 0.441 175.214 174.900 -0.211 0.000 0.984 402 G CA 0.461 45.453 45.100 -0.181 0.000 0.633 402 G HN 0.846 nan 8.290 nan 0.000 0.525 403 S N -0.456 115.145 115.700 -0.165 0.000 2.745 403 S HA 0.873 5.344 4.470 0.001 0.000 0.292 403 S C -0.238 174.191 174.600 -0.285 0.000 1.133 403 S CA -0.817 57.335 58.200 -0.080 0.000 0.998 403 S CB 1.831 65.021 63.200 -0.016 0.000 1.087 403 S HN 0.429 nan 8.310 nan 0.000 0.551 404 F N 0.488 120.236 119.950 -0.336 0.000 2.541 404 F HA 0.783 5.311 4.527 0.001 0.000 0.331 404 F C -0.078 175.253 175.800 -0.783 0.000 1.057 404 F CA -1.062 56.595 58.000 -0.572 0.000 0.975 404 F CB 1.627 40.157 39.000 -0.785 0.000 1.246 404 F HN 0.776 nan 8.300 nan 0.000 0.484 405 F N 0.968 120.717 119.950 -0.334 0.000 2.662 405 F HA 0.882 5.409 4.527 0.001 0.000 0.312 405 F C -2.046 173.845 175.800 0.152 0.000 1.113 405 F CA -1.515 56.425 58.000 -0.099 0.000 0.951 405 F CB 1.459 40.413 39.000 -0.078 0.000 1.344 405 F HN 0.414 nan 8.300 nan 0.000 0.462 406 L N -0.267 121.155 121.223 0.332 0.000 2.720 406 L HA 0.737 5.078 4.340 0.001 0.000 0.261 406 L C -2.332 174.672 176.870 0.224 0.000 1.046 406 L CA -1.519 53.444 54.840 0.205 0.000 0.886 406 L CB 1.412 43.612 42.059 0.236 0.000 1.493 406 L HN 0.779 nan 8.230 nan 0.000 0.407 407 Y N -0.705 119.746 120.300 0.252 0.000 2.512 407 Y HA 0.777 5.327 4.550 0.001 0.000 0.348 407 Y C -0.102 175.924 175.900 0.210 0.000 0.990 407 Y CA -0.444 57.799 58.100 0.239 0.000 1.033 407 Y CB 2.597 41.196 38.460 0.232 0.000 1.259 407 Y HN 0.800 nan 8.280 nan 0.000 0.461 408 S N 2.901 118.851 115.700 0.417 0.000 2.502 408 S HA 0.503 4.974 4.470 0.001 0.000 0.304 408 S C -1.327 173.574 174.600 0.502 0.000 1.097 408 S CA -0.805 57.661 58.200 0.443 0.000 1.045 408 S CB 0.666 64.125 63.200 0.432 0.000 1.019 408 S HN 0.614 nan 8.310 nan 0.000 0.481 409 K N 4.300 124.891 120.400 0.318 0.000 2.358 409 K HA 0.554 4.874 4.320 0.001 0.000 0.260 409 K C -1.501 174.999 176.600 -0.167 0.000 0.956 409 K CA -0.794 55.540 56.287 0.079 0.000 0.834 409 K CB 1.055 33.574 32.500 0.032 0.000 1.102 409 K HN 0.525 nan 8.250 nan 0.000 0.431 410 L N 3.687 124.542 121.223 -0.613 0.000 2.296 410 L HA 0.436 4.777 4.340 0.001 0.000 0.286 410 L C -0.992 175.562 176.870 -0.527 0.000 1.023 410 L CA 0.246 54.600 54.840 -0.810 0.000 0.812 410 L CB 1.845 42.883 42.059 -1.702 0.000 1.223 410 L HN 0.588 nan 8.230 nan 0.000 0.421 411 T N 5.430 119.786 114.554 -0.331 0.000 2.767 411 T HA 0.662 5.013 4.350 0.001 0.000 0.284 411 T C -0.466 174.098 174.700 -0.226 0.000 0.973 411 T CA -0.290 61.657 62.100 -0.254 0.000 0.996 411 T CB 1.028 69.800 68.868 -0.160 0.000 0.927 411 T HN 0.604 nan 8.240 nan 0.000 0.456 412 V N 0.136 119.908 119.914 -0.236 0.000 3.078 412 V HA 0.628 4.749 4.120 0.001 0.000 0.311 412 V C -0.757 175.292 176.094 -0.075 0.000 1.138 412 V CA -1.332 60.881 62.300 -0.145 0.000 1.007 412 V CB 2.082 33.776 31.823 -0.213 0.000 1.045 412 V HN 0.608 nan 8.190 nan 0.000 0.432 413 D N 1.708 122.111 120.400 0.004 0.000 2.424 413 D HA 0.115 4.756 4.640 0.001 0.000 0.244 413 D C 0.837 177.178 176.300 0.069 0.000 1.134 413 D CA 0.213 54.230 54.000 0.029 0.000 0.881 413 D CB 1.928 42.758 40.800 0.050 0.000 1.191 413 D HN 0.821 nan 8.370 nan 0.000 0.445 414 K N 1.358 121.794 120.400 0.061 0.000 2.113 414 K HA -0.209 4.112 4.320 0.001 0.000 0.208 414 K C 1.852 178.561 176.600 0.182 0.000 1.047 414 K CA 1.630 57.991 56.287 0.122 0.000 0.928 414 K CB 0.067 32.619 32.500 0.086 0.000 0.716 414 K HN 0.427 nan 8.250 nan 0.000 0.446 415 S N 0.536 116.310 115.700 0.125 0.000 2.383 415 S HA -0.163 4.308 4.470 0.001 0.000 0.229 415 S C 1.878 176.564 174.600 0.144 0.000 1.030 415 S CA 0.976 59.243 58.200 0.113 0.000 1.002 415 S CB -0.380 62.866 63.200 0.076 0.000 0.829 415 S HN 0.369 nan 8.310 nan 0.000 0.467 416 R N -0.335 120.278 120.500 0.189 0.000 2.148 416 R HA 0.027 4.367 4.340 0.001 0.000 0.223 416 R C 2.158 178.689 176.300 0.386 0.000 1.088 416 R CA 1.187 57.441 56.100 0.256 0.000 0.985 416 R CB -0.312 30.173 30.300 0.308 0.000 0.880 416 R HN 0.720 nan 8.270 nan 0.000 0.451 417 W N 2.064 123.462 121.300 0.163 0.000 2.407 417 W HA -0.170 4.492 4.660 0.002 0.000 0.305 417 W C 1.214 177.817 176.519 0.140 0.000 1.196 417 W CA 1.066 58.514 57.345 0.171 0.000 1.311 417 W CB 0.033 29.512 29.460 0.031 0.000 1.135 417 W HN 0.108 nan 8.180 nan 0.000 0.514 418 Q N 0.220 120.056 119.800 0.060 0.000 2.364 418 Q HA -0.186 4.155 4.340 0.001 0.000 0.207 418 Q C 1.889 177.831 176.000 -0.097 0.000 0.970 418 Q CA 1.019 56.766 55.803 -0.093 0.000 0.888 418 Q CB -0.227 28.534 28.738 0.037 0.000 0.951 418 Q HN 0.476 nan 8.270 nan 0.000 0.469 419 Q N -0.826 118.955 119.800 -0.031 0.000 2.365 419 Q HA 0.076 4.417 4.340 0.001 0.000 0.203 419 Q C 0.689 176.648 176.000 -0.069 0.000 0.929 419 Q CA 0.392 56.176 55.803 -0.032 0.000 0.948 419 Q CB 0.652 29.397 28.738 0.011 0.000 1.043 419 Q HN 0.548 nan 8.270 nan 0.000 0.505 420 G N 1.078 109.798 108.800 -0.134 0.000 2.176 420 G HA2 -0.238 3.723 3.960 0.001 0.000 0.253 420 G HA3 -0.238 3.723 3.960 0.001 0.000 0.253 420 G C 0.090 174.915 174.900 -0.124 0.000 0.979 420 G CA -0.274 44.735 45.100 -0.151 0.000 0.641 420 G HN 0.324 nan 8.290 nan 0.000 0.530 421 N N 0.068 118.709 118.700 -0.097 0.000 2.294 421 N HA 0.183 4.924 4.740 0.001 0.000 0.248 421 N C 0.330 175.665 175.510 -0.292 0.000 1.242 421 N CA 0.853 53.761 53.050 -0.235 0.000 0.848 421 N CB 1.120 39.392 38.487 -0.358 0.000 1.084 421 N HN 0.167 nan 8.380 nan 0.000 0.457 422 V N 4.527 124.252 119.914 -0.315 0.000 2.333 422 V HA 0.307 4.428 4.120 0.001 0.000 0.274 422 V C -0.077 175.884 176.094 -0.221 0.000 1.028 422 V CA -0.433 61.780 62.300 -0.145 0.000 0.851 422 V CB -0.289 31.500 31.823 -0.057 0.000 1.000 422 V HN 0.362 nan 8.190 nan 0.000 0.456 423 F N 2.683 122.772 119.950 0.232 0.000 2.403 423 F HA 0.700 5.228 4.527 0.002 0.000 0.326 423 F C 0.739 176.697 175.800 0.263 0.000 1.081 423 F CA -0.256 57.923 58.000 0.298 0.000 1.041 423 F CB 1.929 41.177 39.000 0.413 0.000 1.234 423 F HN 0.513 nan 8.300 nan 0.000 0.503 424 S N 0.148 116.097 115.700 0.415 0.000 2.536 424 S HA 0.484 4.955 4.470 0.001 0.000 0.271 424 S C -1.426 173.118 174.600 -0.094 0.000 1.134 424 S CA -0.973 57.314 58.200 0.144 0.000 0.897 424 S CB 1.065 64.309 63.200 0.073 0.000 1.094 424 S HN 0.884 nan 8.310 nan 0.000 0.473 425 c N 2.972 121.303 118.600 -0.449 0.000 2.273 425 c HA 0.790 5.361 4.570 0.001 0.000 0.328 425 c C 0.232 173.990 174.090 -0.553 0.000 1.275 425 c CA 0.004 55.779 56.329 -0.923 0.000 1.704 425 c CB -0.201 41.623 42.510 -1.143 0.000 2.326 425 c HN 0.911 nan 8.230 nan 0.000 0.517 426 S N 3.801 119.204 115.700 -0.495 0.000 2.451 426 S HA 0.723 5.194 4.470 0.001 0.000 0.301 426 S C -0.650 173.691 174.600 -0.431 0.000 1.116 426 S CA -0.455 57.489 58.200 -0.426 0.000 1.093 426 S CB 1.456 64.549 63.200 -0.179 0.000 1.017 426 S HN 0.703 nan 8.310 nan 0.000 0.482 427 V N 4.777 124.387 119.914 -0.507 0.000 2.588 427 V HA 0.511 4.632 4.120 0.001 0.000 0.304 427 V C -0.545 175.378 176.094 -0.285 0.000 1.042 427 V CA -0.565 61.516 62.300 -0.365 0.000 0.877 427 V CB 1.817 33.427 31.823 -0.356 0.000 0.996 427 V HN 0.833 nan 8.190 nan 0.000 0.425 428 M N 4.563 124.076 119.600 -0.145 0.000 2.181 428 M HA 0.594 5.074 4.480 0.001 0.000 0.323 428 M C -1.049 175.230 176.300 -0.035 0.000 1.004 428 M CA -0.351 54.933 55.300 -0.026 0.000 0.941 428 M CB 1.667 34.291 32.600 0.040 0.000 1.579 428 M HN 0.913 nan 8.290 nan 0.000 0.427 429 H N 0.344 119.338 119.070 -0.127 0.000 3.064 429 H HA 0.155 4.712 4.556 0.001 0.000 0.352 429 H C 0.272 175.516 175.328 -0.141 0.000 1.260 429 H CA -0.411 55.536 56.048 -0.167 0.000 1.160 429 H CB 1.608 31.246 29.762 -0.207 0.000 1.879 429 H HN 0.782 nan 8.280 nan 0.000 0.544 430 E N 2.442 122.250 120.200 -0.652 0.000 2.110 430 E HA -0.119 4.232 4.350 0.001 0.000 0.193 430 E C 1.190 177.811 176.600 0.035 0.000 0.988 430 E CA 1.231 57.370 56.400 -0.434 0.000 0.804 430 E CB -0.076 29.381 29.700 -0.404 0.000 0.745 430 E HN 0.450 nan 8.360 nan 0.000 0.458 431 A N 1.049 124.005 122.820 0.227 0.000 2.261 431 A HA 0.214 4.534 4.320 0.001 0.000 0.208 431 A C 0.655 178.312 177.584 0.121 0.000 1.223 431 A CA 0.027 52.215 52.037 0.251 0.000 0.833 431 A CB -0.404 18.792 19.000 0.325 0.000 0.830 431 A HN 0.197 nan 8.150 nan 0.000 0.483 432 L N -0.018 121.290 121.223 0.142 0.000 2.352 432 L HA 0.335 4.676 4.340 0.001 0.000 0.269 432 L C 0.007 176.883 176.870 0.011 0.000 1.034 432 L CA -1.145 53.702 54.840 0.010 0.000 0.806 432 L CB 0.813 42.910 42.059 0.064 0.000 1.244 432 L HN 0.285 nan 8.230 nan 0.000 0.447 433 H N 2.939 122.066 119.070 0.095 0.000 2.929 433 H HA -0.020 4.537 4.556 0.001 0.000 0.317 433 H C 0.603 175.965 175.328 0.056 0.000 1.031 433 H CA 0.579 56.663 56.048 0.059 0.000 1.466 433 H CB 0.432 30.218 29.762 0.039 0.000 1.482 433 H HN 0.646 nan 8.280 nan 0.000 0.561 434 N N 1.770 120.520 118.700 0.084 0.000 2.753 434 N HA -0.256 4.485 4.740 0.001 0.000 0.251 434 N C -0.458 175.096 175.510 0.072 0.000 1.097 434 N CA 0.881 53.925 53.050 -0.010 0.000 0.786 434 N CB -0.867 37.658 38.487 0.063 0.000 1.137 434 N HN 0.925 nan 8.380 nan 0.000 0.566 435 H N -3.639 115.495 119.070 0.106 0.000 3.047 435 H HA -0.246 4.310 4.556 0.001 0.000 0.263 435 H C -0.630 174.793 175.328 0.157 0.000 1.168 435 H CA 1.318 57.422 56.048 0.093 0.000 1.152 435 H CB -1.396 28.407 29.762 0.068 0.000 1.278 435 H HN 0.534 nan 8.280 nan 0.000 0.339 436 Y N -0.384 119.980 120.300 0.107 0.000 2.552 436 Y HA 0.540 5.091 4.550 0.001 0.000 0.337 436 Y C -0.770 175.141 175.900 0.019 0.000 1.094 436 Y CA -0.098 58.027 58.100 0.042 0.000 1.028 436 Y CB 2.455 40.933 38.460 0.030 0.000 1.321 436 Y HN 0.095 nan 8.280 nan 0.000 0.456 437 T N 4.154 118.305 114.554 -0.672 0.000 2.802 437 T HA 0.573 4.923 4.350 0.001 0.000 0.311 437 T C -2.225 172.033 174.700 -0.737 0.000 1.405 437 T CA -0.599 61.220 62.100 -0.468 0.000 1.016 437 T CB 1.565 70.295 68.868 -0.230 0.000 1.352 437 T HN 0.842 nan 8.240 nan 0.000 0.498 438 Q N 1.763 121.332 119.800 -0.386 0.000 2.386 438 Q HA 0.680 5.020 4.340 0.001 0.000 0.274 438 Q C -1.887 174.008 176.000 -0.175 0.000 1.011 438 Q CA -1.231 54.382 55.803 -0.316 0.000 0.867 438 Q CB 1.750 30.361 28.738 -0.211 0.000 1.409 438 Q HN 0.201 nan 8.270 nan 0.000 0.395 439 K N 1.653 121.944 120.400 -0.183 0.000 2.270 439 K HA 0.495 4.816 4.320 0.001 0.000 0.255 439 K C -0.671 175.905 176.600 -0.040 0.000 0.936 439 K CA -0.433 55.794 56.287 -0.100 0.000 0.809 439 K CB 2.197 34.628 32.500 -0.115 0.000 1.131 439 K HN 0.936 nan 8.250 nan 0.000 0.427 440 S N 2.059 117.778 115.700 0.031 0.000 2.672 440 S HA 0.712 5.183 4.470 0.001 0.000 0.276 440 S C -0.363 174.340 174.600 0.172 0.000 1.207 440 S CA -0.791 57.469 58.200 0.100 0.000 1.002 440 S CB 1.121 64.372 63.200 0.086 0.000 0.998 440 S HN 0.434 nan 8.310 nan 0.000 0.542 441 L N 1.320 122.714 121.223 0.284 0.000 2.614 441 L HA 0.682 5.023 4.340 0.001 0.000 0.264 441 L C -0.976 176.210 176.870 0.527 0.000 0.940 441 L CA 0.309 55.390 54.840 0.401 0.000 0.903 441 L CB 1.704 44.042 42.059 0.465 0.000 1.306 441 L HN 1.197 nan 8.230 nan 0.000 0.410 442 S N 3.810 119.740 115.700 0.383 0.000 2.565 442 S HA 0.551 5.022 4.470 0.001 0.000 0.269 442 S C -0.969 173.456 174.600 -0.290 0.000 1.153 442 S CA -0.975 57.268 58.200 0.071 0.000 0.835 442 S CB 1.219 64.425 63.200 0.011 0.000 1.122 442 S HN 0.876 nan 8.310 nan 0.000 0.462 443 L N 3.274 123.934 121.223 -0.939 0.000 2.534 443 L HA 0.228 4.569 4.340 0.001 0.000 0.271 443 L C 0.768 177.486 176.870 -0.254 0.000 1.178 443 L CA -0.008 54.390 54.840 -0.737 0.000 0.907 443 L CB 0.424 41.931 42.059 -0.920 0.000 1.164 443 L HN 1.017 nan 8.230 nan 0.000 0.482 444 S N 0.000 115.652 115.700 -0.079 0.000 2.498 444 S HA 0.000 4.471 4.470 0.001 0.000 0.327 444 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 444 S CB 0.000 63.221 63.200 0.036 0.000 0.593 444 S HN 0.000 nan 8.310 nan 0.000 0.517