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 3do3_1_B DATA FIRST_RESID 236 DATA SEQUENCE GGPSVFLFPP KPKDTLMISR TPEVTcVVVD VSHEDPEVKF NWYVDGVEVH DATA SEQUENCE NAKTKPREEQ YNSTYRVVSV LTVLHQDWLN GKEYKcKVSN KALPAPIEKT DATA SEQUENCE ISKAKGQPRE PQVYTLPPSR EEMTKNQVSL 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 0.000 174.906 174.900 0.009 0.000 0.946 236 G CA 0.000 45.112 45.100 0.020 0.000 0.502 237 G N 0.909 109.712 108.800 0.005 0.000 4.132 237 G HA2 0.554 4.514 3.960 -0.000 0.000 0.269 237 G HA3 0.554 4.514 3.960 -0.000 0.000 0.269 237 G C -3.278 171.606 174.900 -0.026 0.000 2.594 237 G CA -0.528 44.567 45.100 -0.008 0.000 0.600 237 G HN 0.277 nan 8.290 nan 0.000 0.341 238 P HA 0.234 nan 4.420 nan 0.000 0.271 238 P C 0.189 177.411 177.300 -0.130 0.000 1.380 238 P CA 0.184 63.241 63.100 -0.072 0.000 0.992 238 P CB 0.697 32.355 31.700 -0.069 0.000 1.230 239 S N 1.816 117.407 115.700 -0.183 0.000 2.621 239 S HA 0.719 5.189 4.470 -0.000 0.000 0.302 239 S C -0.083 174.211 174.600 -0.509 0.000 1.093 239 S CA -0.770 57.235 58.200 -0.324 0.000 1.017 239 S CB 1.205 64.200 63.200 -0.342 0.000 1.077 239 S HN 0.050 nan 8.310 nan 0.000 0.517 240 V N 0.838 120.397 119.914 -0.593 0.000 2.994 240 V HA 0.719 4.839 4.120 -0.000 0.000 0.318 240 V C -1.273 174.331 176.094 -0.815 0.000 1.085 240 V CA -0.807 61.168 62.300 -0.541 0.000 0.998 240 V CB 0.970 32.624 31.823 -0.283 0.000 1.063 240 V HN 0.866 nan 8.190 nan 0.000 0.447 241 F N 1.865 121.822 119.950 0.013 0.000 2.607 241 F HA 0.588 5.115 4.527 -0.000 0.000 0.322 241 F C -0.707 175.016 175.800 -0.128 0.000 1.176 241 F CA -0.641 57.299 58.000 -0.101 0.000 0.977 241 F CB 1.655 40.638 39.000 -0.028 0.000 1.242 241 F HN 0.248 nan 8.300 nan 0.000 0.465 242 L N 4.437 125.608 121.223 -0.087 0.000 2.282 242 L HA 0.713 5.053 4.340 -0.000 0.000 0.288 242 L C -1.432 175.297 176.870 -0.236 0.000 1.033 242 L CA -0.369 54.467 54.840 -0.006 0.000 0.807 242 L CB 0.470 42.566 42.059 0.063 0.000 1.209 242 L HN 0.361 nan 8.230 nan 0.000 0.423 243 F N 5.711 125.748 119.950 0.144 0.000 2.522 243 F HA 0.688 5.215 4.527 0.000 0.000 0.324 243 F C -1.963 173.836 175.800 -0.001 0.000 1.077 243 F CA -1.938 56.101 58.000 0.066 0.000 0.944 243 F CB 1.233 40.250 39.000 0.029 0.000 1.175 243 F HN 0.410 nan 8.300 nan 0.000 0.468 244 P HA 0.265 nan 4.420 nan 0.000 0.278 244 P C -2.706 174.411 177.300 -0.305 0.000 1.266 244 P CA -1.428 61.581 63.100 -0.152 0.000 0.807 244 P CB 0.685 32.372 31.700 -0.022 0.000 1.094 245 P HA 0.166 nan 4.420 nan 0.000 0.277 245 P C -0.335 176.743 177.300 -0.370 0.000 1.276 245 P CA -0.154 62.625 63.100 -0.535 0.000 0.788 245 P CB 0.487 31.718 31.700 -0.782 0.000 1.114 246 K N 0.719 120.958 120.400 -0.268 0.000 2.185 246 K HA 0.202 4.522 4.320 -0.000 0.000 0.271 246 K C -1.750 174.745 176.600 -0.174 0.000 1.013 246 K CA -1.692 54.490 56.287 -0.174 0.000 0.943 246 K CB -0.107 32.315 32.500 -0.129 0.000 0.998 246 K HN 0.206 nan 8.250 nan 0.000 0.468 247 P HA -0.197 nan 4.420 nan 0.000 0.214 247 P C 1.235 178.469 177.300 -0.110 0.000 1.163 247 P CA 1.464 64.494 63.100 -0.117 0.000 0.889 247 P CB 0.247 31.880 31.700 -0.111 0.000 0.790 248 K N -0.264 120.085 120.400 -0.085 0.000 2.113 248 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 248 K C 1.337 177.913 176.600 -0.040 0.000 1.047 248 K CA 1.828 58.082 56.287 -0.054 0.000 0.928 248 K CB -0.472 32.009 32.500 -0.032 0.000 0.716 248 K HN 0.035 nan 8.250 nan 0.000 0.446 249 D N -0.300 120.062 120.400 -0.063 0.000 2.264 249 D HA -0.099 4.541 4.640 -0.000 0.000 0.208 249 D C 1.667 177.984 176.300 0.027 0.000 0.966 249 D CA 1.586 55.561 54.000 -0.041 0.000 0.864 249 D CB -0.025 40.709 40.800 -0.110 0.000 0.933 249 D HN 0.477 nan 8.370 nan 0.000 0.499 250 T N -2.092 112.452 114.554 -0.016 0.000 3.065 250 T HA 0.136 4.486 4.350 -0.000 0.000 0.252 250 T C 2.046 176.842 174.700 0.161 0.000 1.099 250 T CA 0.029 62.186 62.100 0.095 0.000 1.063 250 T CB -0.096 68.787 68.868 0.025 0.000 0.948 250 T HN 0.092 nan 8.240 nan 0.000 0.506 251 L N -0.747 120.496 121.223 0.034 0.000 2.298 251 L HA 0.449 4.789 4.340 -0.000 0.000 0.209 251 L C 0.995 177.949 176.870 0.140 0.000 1.084 251 L CA 0.411 55.243 54.840 -0.012 0.000 0.816 251 L CB -0.190 41.769 42.059 -0.165 0.000 0.967 251 L HN 0.227 nan 8.230 nan 0.000 0.460 252 M N 0.084 119.711 119.600 0.045 0.000 2.114 252 M HA 0.200 4.680 4.480 -0.000 0.000 0.332 252 M C 0.834 177.034 176.300 -0.168 0.000 1.014 252 M CA -0.100 55.183 55.300 -0.029 0.000 0.956 252 M CB 2.647 35.240 32.600 -0.012 0.000 1.551 252 M HN 0.006 nan 8.290 nan 0.000 0.427 253 I N 1.731 122.091 120.570 -0.350 0.000 2.850 253 I HA -0.251 3.919 4.170 -0.000 0.000 0.266 253 I C 2.143 178.142 176.117 -0.196 0.000 1.257 253 I CA 1.526 62.456 61.300 -0.617 0.000 1.465 253 I CB 0.297 38.028 38.000 -0.449 0.000 1.091 253 I HN 0.898 nan 8.210 nan 0.000 0.467 254 S N 1.481 117.119 115.700 -0.103 0.000 2.368 254 S HA -0.187 4.283 4.470 -0.000 0.000 0.225 254 S C 1.258 175.861 174.600 0.004 0.000 1.030 254 S CA 0.303 58.478 58.200 -0.041 0.000 0.999 254 S CB -0.401 62.774 63.200 -0.041 0.000 0.844 254 S HN 0.556 nan 8.310 nan 0.000 0.459 255 R N 1.202 121.721 120.500 0.031 0.000 2.541 255 R HA 0.537 4.877 4.340 -0.000 0.000 0.263 255 R C -0.726 175.646 176.300 0.120 0.000 1.112 255 R CA -0.357 55.772 56.100 0.049 0.000 1.170 255 R CB -0.084 30.228 30.300 0.019 0.000 1.167 255 R HN 0.233 nan 8.270 nan 0.000 0.582 256 T N -0.731 113.835 114.554 0.021 0.000 2.791 256 T HA 0.379 4.729 4.350 -0.000 0.000 0.288 256 T C -2.366 172.246 174.700 -0.147 0.000 0.999 256 T CA -2.059 60.013 62.100 -0.047 0.000 0.952 256 T CB 1.533 70.362 68.868 -0.066 0.000 0.938 256 T HN 0.471 nan 8.240 nan 0.000 0.444 257 P HA 0.415 nan 4.420 nan 0.000 0.281 257 P C -0.716 176.368 177.300 -0.360 0.000 1.252 257 P CA -0.350 62.547 63.100 -0.338 0.000 0.778 257 P CB 1.170 32.606 31.700 -0.440 0.000 0.895 258 E N 0.953 120.941 120.200 -0.352 0.000 2.410 258 E HA 0.570 4.920 4.350 -0.000 0.000 0.269 258 E C -1.051 175.336 176.600 -0.354 0.000 0.937 258 E CA -1.305 54.892 56.400 -0.339 0.000 0.793 258 E CB 2.005 31.554 29.700 -0.251 0.000 1.314 258 E HN 0.057 nan 8.360 nan 0.000 0.447 259 V N 1.704 121.426 119.914 -0.320 0.000 2.349 259 V HA 0.257 4.377 4.120 -0.000 0.000 0.284 259 V C -0.555 175.567 176.094 0.046 0.000 1.014 259 V CA -0.695 61.514 62.300 -0.152 0.000 0.826 259 V CB 1.374 33.128 31.823 -0.115 0.000 1.009 259 V HN 0.694 nan 8.190 nan 0.000 0.431 260 T N 2.786 117.434 114.554 0.157 0.000 2.856 260 T HA 0.162 4.512 4.350 -0.000 0.000 0.292 260 T C 0.236 175.233 174.700 0.495 0.000 0.980 260 T CA -0.219 62.030 62.100 0.248 0.000 1.091 260 T CB 1.196 70.127 68.868 0.106 0.000 0.936 260 T HN 0.739 nan 8.240 nan 0.000 0.503 261 c N 4.672 123.585 118.600 0.521 0.000 2.534 261 c HA 0.385 4.955 4.570 -0.000 0.000 0.285 261 c C 0.425 174.790 174.090 0.458 0.000 1.505 261 c CA -0.619 56.005 56.329 0.491 0.000 1.715 261 c CB -2.013 40.760 42.510 0.438 0.000 2.935 261 c HN 0.773 nan 8.230 nan 0.000 0.540 262 V N 2.928 123.123 119.914 0.468 0.000 2.621 262 V HA -0.022 4.098 4.120 -0.000 0.000 0.300 262 V C 0.479 176.772 176.094 0.332 0.000 1.031 262 V CA 0.982 63.524 62.300 0.403 0.000 1.210 262 V CB -0.083 32.007 31.823 0.443 0.000 0.864 262 V HN 0.442 nan 8.190 nan 0.000 0.477 263 V N 6.852 126.914 119.914 0.248 0.000 2.370 263 V HA 0.388 4.508 4.120 -0.000 0.000 0.283 263 V C 0.246 176.400 176.094 0.101 0.000 1.023 263 V CA -0.417 61.940 62.300 0.095 0.000 0.857 263 V CB 1.497 33.351 31.823 0.051 0.000 0.985 263 V HN 0.618 nan 8.190 nan 0.000 0.443 264 V N 3.020 122.968 119.914 0.057 0.000 3.234 264 V HA 0.394 4.514 4.120 -0.000 0.000 0.317 264 V C 0.198 176.319 176.094 0.046 0.000 1.081 264 V CA -0.595 61.764 62.300 0.099 0.000 1.037 264 V CB 1.285 33.233 31.823 0.208 0.000 1.148 264 V HN 0.989 nan 8.190 nan 0.000 0.453 265 D N 0.534 120.971 120.400 0.061 0.000 2.890 265 D HA -0.135 4.505 4.640 -0.000 0.000 0.226 265 D C -0.485 175.840 176.300 0.042 0.000 1.207 265 D CA 0.574 54.604 54.000 0.050 0.000 0.764 265 D CB -0.800 40.023 40.800 0.039 0.000 0.948 265 D HN 0.248 nan 8.370 nan 0.000 0.404 266 V N 0.887 120.843 119.914 0.070 0.000 2.432 266 V HA 0.303 4.423 4.120 -0.000 0.000 0.275 266 V C 0.894 177.014 176.094 0.044 0.000 1.043 266 V CA -0.572 61.758 62.300 0.050 0.000 0.925 266 V CB 1.877 33.745 31.823 0.076 0.000 0.985 266 V HN 0.381 nan 8.190 nan 0.000 0.466 267 S N 3.104 118.806 115.700 0.003 0.000 2.565 267 S HA 0.151 4.621 4.470 -0.000 0.000 0.276 267 S C 1.193 175.764 174.600 -0.047 0.000 1.326 267 S CA -0.330 57.878 58.200 0.013 0.000 1.045 267 S CB 0.381 63.592 63.200 0.018 0.000 0.918 267 S HN 0.807 nan 8.310 nan 0.000 0.505 268 H N 3.226 122.266 119.070 -0.050 0.000 2.321 268 H HA -0.043 4.512 4.556 -0.000 0.000 0.300 268 H C 1.831 177.090 175.328 -0.115 0.000 1.087 268 H CA 1.895 57.856 56.048 -0.145 0.000 1.319 268 H CB 0.018 29.762 29.762 -0.030 0.000 1.379 268 H HN 0.705 nan 8.280 nan 0.000 0.501 269 E N 0.858 121.111 120.200 0.088 0.000 2.028 269 E HA -0.167 4.183 4.350 -0.000 0.000 0.217 269 E C 0.154 176.755 176.600 0.001 0.000 1.039 269 E CA 1.433 57.851 56.400 0.030 0.000 0.882 269 E CB -0.505 29.209 29.700 0.022 0.000 0.794 269 E HN 0.416 nan 8.360 nan 0.000 0.488 270 D N 0.630 121.023 120.400 -0.012 0.000 2.493 270 D HA 0.125 4.765 4.640 -0.000 0.000 0.235 270 D C -1.953 174.320 176.300 -0.045 0.000 1.117 270 D CA -1.199 52.786 54.000 -0.025 0.000 0.930 270 D CB 1.051 41.839 40.800 -0.020 0.000 1.010 270 D HN 0.059 nan 8.370 nan 0.000 0.514 271 P HA 0.055 nan 4.420 nan 0.000 0.256 271 P C -0.427 176.844 177.300 -0.047 0.000 1.384 271 P CA 0.009 63.050 63.100 -0.099 0.000 0.879 271 P CB 0.322 31.900 31.700 -0.203 0.000 1.403 272 E N 1.111 121.292 120.200 -0.030 0.000 1.852 272 E HA 0.177 4.527 4.350 -0.000 0.000 0.276 272 E C 0.165 176.759 176.600 -0.011 0.000 1.163 272 E CA -0.368 56.026 56.400 -0.009 0.000 1.117 272 E CB 0.238 29.933 29.700 -0.009 0.000 1.124 272 E HN 0.143 nan 8.360 nan 0.000 0.458 273 V N 0.109 120.027 119.914 0.006 0.000 2.439 273 V HA 0.406 4.526 4.120 -0.000 0.000 0.282 273 V C 0.098 176.206 176.094 0.023 0.000 1.039 273 V CA -0.907 61.373 62.300 -0.034 0.000 0.913 273 V CB 1.474 33.269 31.823 -0.048 0.000 0.983 273 V HN 0.285 nan 8.190 nan 0.000 0.460 274 K N 2.859 123.213 120.400 -0.076 0.000 2.185 274 K HA 0.749 5.069 4.320 -0.000 0.000 0.240 274 K C -1.697 174.809 176.600 -0.157 0.000 0.983 274 K CA -0.721 55.586 56.287 0.033 0.000 0.873 274 K CB 1.751 34.261 32.500 0.016 0.000 1.118 274 K HN 0.600 nan 8.250 nan 0.000 0.441 275 F N 0.135 120.082 119.950 -0.005 0.000 2.620 275 F HA 0.460 4.987 4.527 0.000 0.000 0.320 275 F C -0.434 175.326 175.800 -0.068 0.000 1.069 275 F CA -0.672 57.294 58.000 -0.057 0.000 0.953 275 F CB 2.335 41.351 39.000 0.026 0.000 1.322 275 F HN 0.556 nan 8.300 nan 0.000 0.479 276 N N 0.354 119.032 118.700 -0.036 0.000 2.718 276 N HA 0.215 4.955 4.740 -0.000 0.000 0.260 276 N C -2.118 173.125 175.510 -0.445 0.000 1.089 276 N CA -0.621 52.340 53.050 -0.149 0.000 1.021 276 N CB 1.536 39.966 38.487 -0.096 0.000 1.618 276 N HN 0.411 nan 8.380 nan 0.000 0.554 277 W N 1.906 122.973 121.300 -0.388 0.000 2.578 277 W HA 0.568 5.228 4.660 0.000 0.000 0.353 277 W C -0.724 175.365 176.519 -0.718 0.000 1.088 277 W CA -0.249 56.902 57.345 -0.324 0.000 1.235 277 W CB 0.788 30.193 29.460 -0.092 0.000 1.362 277 W HN 0.323 nan 8.180 nan 0.000 0.592 278 Y N 0.184 120.631 120.300 0.244 0.000 2.401 278 Y HA 0.462 5.012 4.550 0.000 0.000 0.330 278 Y C -0.582 175.350 175.900 0.052 0.000 1.071 278 Y CA -1.411 56.744 58.100 0.092 0.000 1.049 278 Y CB 1.337 39.814 38.460 0.027 0.000 1.239 278 Y HN -0.022 nan 8.280 nan 0.000 0.437 279 V N 3.613 123.575 119.914 0.081 0.000 2.239 279 V HA 0.279 4.399 4.120 -0.000 0.000 0.267 279 V C -0.649 175.386 176.094 -0.100 0.000 1.056 279 V CA -0.584 61.631 62.300 -0.141 0.000 0.830 279 V CB 0.297 32.029 31.823 -0.151 0.000 1.090 279 V HN 0.950 nan 8.190 nan 0.000 0.459 280 D N 3.452 123.799 120.400 -0.089 0.000 2.988 280 D HA -0.141 4.499 4.640 -0.000 0.000 0.221 280 D C 1.263 177.561 176.300 -0.003 0.000 1.122 280 D CA 1.624 55.593 54.000 -0.052 0.000 0.821 280 D CB -1.284 39.479 40.800 -0.061 0.000 1.098 280 D HN 1.193 nan 8.370 nan 0.000 0.433 281 G N -1.166 107.660 108.800 0.043 0.000 2.198 281 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.260 281 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.260 281 G C 0.959 175.925 174.900 0.111 0.000 1.025 281 G CA 0.443 45.575 45.100 0.054 0.000 0.769 281 G HN 0.683 nan 8.290 nan 0.000 0.507 282 V N -0.218 119.769 119.914 0.121 0.000 3.644 282 V HA 0.278 4.398 4.120 -0.000 0.000 0.267 282 V C 1.067 177.213 176.094 0.086 0.000 1.277 282 V CA 1.091 63.443 62.300 0.086 0.000 1.096 282 V CB 0.029 31.873 31.823 0.035 0.000 0.828 282 V HN 0.867 nan 8.190 nan 0.000 0.446 283 E N 1.082 121.356 120.200 0.122 0.000 3.179 283 E HA -0.196 4.154 4.350 -0.000 0.000 0.148 283 E C -0.839 175.590 176.600 -0.285 0.000 1.916 283 E CA -0.127 56.199 56.400 -0.124 0.000 0.709 283 E CB -0.535 29.136 29.700 -0.048 0.000 1.081 283 E HN 0.299 nan 8.360 nan 0.000 0.351 284 V N 3.731 123.480 119.914 -0.275 0.000 3.234 284 V HA 0.516 4.636 4.120 -0.000 0.000 0.317 284 V C -0.092 175.696 176.094 -0.511 0.000 1.081 284 V CA -0.273 61.854 62.300 -0.288 0.000 1.037 284 V CB 1.698 33.474 31.823 -0.079 0.000 1.148 284 V HN 0.588 nan 8.190 nan 0.000 0.453 285 H N 2.764 121.837 119.070 0.004 0.000 2.609 285 H HA 0.563 5.119 4.556 0.000 0.000 0.344 285 H C 0.359 175.671 175.328 -0.026 0.000 1.040 285 H CA -0.373 55.673 56.048 -0.003 0.000 1.216 285 H CB 0.989 30.753 29.762 0.003 0.000 1.529 285 H HN 0.681 nan 8.280 nan 0.000 0.519 286 N N 1.079 119.801 118.700 0.037 0.000 2.395 286 N HA -0.055 4.685 4.740 -0.000 0.000 0.332 286 N C 0.009 175.458 175.510 -0.102 0.000 1.246 286 N CA 0.367 53.401 53.050 -0.026 0.000 2.049 286 N CB -0.307 38.155 38.487 -0.043 0.000 2.037 286 N HN 0.522 nan 8.380 nan 0.000 1.067 287 A N 1.435 124.155 122.820 -0.167 0.000 2.409 287 A HA 0.503 4.823 4.320 -0.000 0.000 0.246 287 A C 0.191 177.692 177.584 -0.138 0.000 1.099 287 A CA 0.375 52.246 52.037 -0.275 0.000 0.789 287 A CB 0.336 19.033 19.000 -0.505 0.000 1.053 287 A HN 0.447 nan 8.150 nan 0.000 0.503 288 K N -0.637 119.671 120.400 -0.154 0.000 2.523 288 K HA 0.483 4.803 4.320 -0.000 0.000 0.257 288 K C -0.737 175.782 176.600 -0.134 0.000 0.932 288 K CA -0.473 55.751 56.287 -0.105 0.000 0.812 288 K CB 1.755 34.198 32.500 -0.096 0.000 1.326 288 K HN 0.742 nan 8.250 nan 0.000 0.433 289 T N 1.893 116.372 114.554 -0.126 0.000 2.852 289 T HA 0.450 4.800 4.350 -0.000 0.000 0.281 289 T C -0.601 174.028 174.700 -0.118 0.000 0.993 289 T CA -0.666 61.321 62.100 -0.188 0.000 0.933 289 T CB 0.790 69.555 68.868 -0.171 0.000 1.187 289 T HN 0.480 nan 8.240 nan 0.000 0.559 290 K N 0.854 121.192 120.400 -0.103 0.000 2.480 290 K HA 0.469 4.789 4.320 -0.000 0.000 0.258 290 K C -2.771 173.823 176.600 -0.010 0.000 0.990 290 K CA -1.896 54.360 56.287 -0.052 0.000 0.857 290 K CB 1.481 33.948 32.500 -0.054 0.000 1.384 290 K HN 0.381 nan 8.250 nan 0.000 0.446 291 P HA 0.097 nan 4.420 nan 0.000 0.287 291 P C -0.581 176.744 177.300 0.041 0.000 1.307 291 P CA -0.393 62.724 63.100 0.029 0.000 0.777 291 P CB 0.659 32.372 31.700 0.022 0.000 0.883 292 R N 3.112 123.661 120.500 0.082 0.000 3.151 292 R HA 0.229 4.569 4.340 -0.000 0.000 0.283 292 R C -0.201 176.126 176.300 0.045 0.000 1.140 292 R CA -0.018 56.145 56.100 0.105 0.000 1.162 292 R CB 0.180 30.618 30.300 0.229 0.000 1.121 292 R HN 0.463 nan 8.270 nan 0.000 0.552 293 E N -1.019 119.154 120.200 -0.045 0.000 2.458 293 E HA 0.210 4.560 4.350 -0.000 0.000 0.278 293 E C -1.369 174.868 176.600 -0.605 0.000 1.004 293 E CA -0.842 55.417 56.400 -0.235 0.000 0.823 293 E CB 2.134 31.708 29.700 -0.209 0.000 1.396 293 E HN 0.534 nan 8.360 nan 0.000 0.463 294 E N 1.272 121.065 120.200 -0.679 0.000 2.109 294 E HA 0.129 4.479 4.350 -0.000 0.000 0.278 294 E C -0.380 175.718 176.600 -0.838 0.000 0.954 294 E CA -0.130 55.765 56.400 -0.841 0.000 0.779 294 E CB 1.203 30.632 29.700 -0.453 0.000 1.093 294 E HN 0.300 nan 8.360 nan 0.000 0.401 295 Q N 2.192 121.672 119.800 -0.534 0.000 2.291 295 Q HA -0.019 4.321 4.340 -0.000 0.000 0.211 295 Q C -0.578 175.300 176.000 -0.203 0.000 0.925 295 Q CA -0.173 55.409 55.803 -0.369 0.000 0.949 295 Q CB -0.202 28.435 28.738 -0.169 0.000 1.015 295 Q HN 0.592 nan 8.270 nan 0.000 0.477 296 Y N 0.756 121.004 120.300 -0.087 0.000 3.316 296 Y HA -0.285 4.265 4.550 -0.000 0.000 0.215 296 Y C 0.250 176.142 175.900 -0.013 0.000 1.138 296 Y CA 1.106 59.180 58.100 -0.042 0.000 1.303 296 Y CB -2.541 35.898 38.460 -0.035 0.000 1.324 296 Y HN 0.501 nan 8.280 nan 0.000 0.605 297 N N -2.381 116.383 118.700 0.107 0.000 2.595 297 N HA 0.224 4.964 4.740 -0.000 0.000 0.291 297 N C 0.257 175.814 175.510 0.079 0.000 1.706 297 N CA 0.268 53.367 53.050 0.083 0.000 0.867 297 N CB -0.116 38.406 38.487 0.058 0.000 1.414 297 N HN 0.423 nan 8.380 nan 0.000 0.492 298 S N -1.629 114.134 115.700 0.105 0.000 3.635 298 S HA -0.226 4.244 4.470 -0.000 0.000 0.328 298 S C 0.000 174.685 174.600 0.142 0.000 1.135 298 S CA 1.082 59.365 58.200 0.139 0.000 0.942 298 S CB -2.946 60.326 63.200 0.119 0.000 0.930 298 S HN 1.288 nan 8.310 nan 0.000 0.512 299 T N -2.771 111.837 114.554 0.091 0.000 2.843 299 T HA 0.743 5.093 4.350 -0.000 0.000 0.302 299 T C -0.732 173.987 174.700 0.032 0.000 1.232 299 T CA -0.876 61.287 62.100 0.104 0.000 1.009 299 T CB 1.158 70.065 68.868 0.066 0.000 1.254 299 T HN 0.321 nan 8.240 nan 0.000 0.504 300 Y N 0.466 120.704 120.300 -0.103 0.000 2.654 300 Y HA 0.774 5.324 4.550 -0.000 0.000 0.327 300 Y C 0.498 176.363 175.900 -0.058 0.000 1.122 300 Y CA -1.094 56.938 58.100 -0.114 0.000 1.227 300 Y CB 1.571 39.942 38.460 -0.149 0.000 1.370 300 Y HN 0.936 nan 8.280 nan 0.000 0.528 301 R N -0.591 119.964 120.500 0.093 0.000 2.985 301 R HA 0.574 4.914 4.340 -0.000 0.000 0.259 301 R C -2.403 173.960 176.300 0.105 0.000 1.815 301 R CA -0.345 55.800 56.100 0.075 0.000 1.278 301 R CB -0.401 29.905 30.300 0.011 0.000 1.403 301 R HN 0.263 nan 8.270 nan 0.000 0.534 302 V N 2.108 122.114 119.914 0.153 0.000 3.003 302 V HA 0.603 4.723 4.120 -0.000 0.000 0.305 302 V C 0.435 176.662 176.094 0.223 0.000 1.078 302 V CA -0.297 62.117 62.300 0.190 0.000 1.083 302 V CB 1.522 33.507 31.823 0.270 0.000 1.039 302 V HN 0.625 nan 8.190 nan 0.000 0.481 303 V N 0.455 120.463 119.914 0.157 0.000 2.817 303 V HA 0.781 4.901 4.120 -0.000 0.000 0.303 303 V C -0.677 175.363 176.094 -0.089 0.000 1.151 303 V CA -0.315 62.059 62.300 0.122 0.000 0.929 303 V CB 1.555 33.426 31.823 0.079 0.000 1.030 303 V HN 0.846 nan 8.190 nan 0.000 0.427 304 S N 2.889 118.497 115.700 -0.154 0.000 2.664 304 S HA 0.979 5.449 4.470 -0.000 0.000 0.304 304 S C -0.563 174.058 174.600 0.035 0.000 1.099 304 S CA 0.063 58.089 58.200 -0.290 0.000 1.003 304 S CB 1.826 64.560 63.200 -0.778 0.000 1.092 304 S HN 2.378 nan 8.310 nan 0.000 0.525 305 V N 1.854 121.728 119.914 -0.068 0.000 2.777 305 V HA 0.686 4.806 4.120 -0.000 0.000 0.306 305 V C -1.246 174.588 176.094 -0.433 0.000 1.112 305 V CA -0.938 61.261 62.300 -0.168 0.000 0.917 305 V CB 1.541 33.274 31.823 -0.150 0.000 1.018 305 V HN 0.845 nan 8.190 nan 0.000 0.426 306 L N 3.863 124.649 121.223 -0.728 0.000 2.349 306 L HA 0.681 5.021 4.340 -0.000 0.000 0.278 306 L C 0.058 176.614 176.870 -0.522 0.000 0.996 306 L CA 0.297 54.626 54.840 -0.853 0.000 0.825 306 L CB 1.800 42.866 42.059 -1.655 0.000 1.243 306 L HN 0.931 nan 8.230 nan 0.000 0.412 307 T N 4.334 118.671 114.554 -0.362 0.000 2.900 307 T HA 0.453 4.803 4.350 -0.000 0.000 0.307 307 T C 0.068 174.630 174.700 -0.230 0.000 1.065 307 T CA 0.033 61.971 62.100 -0.270 0.000 1.105 307 T CB 1.156 69.909 68.868 -0.191 0.000 0.979 307 T HN 0.625 nan 8.240 nan 0.000 0.544 308 V N 0.731 120.501 119.914 -0.240 0.000 3.114 308 V HA 0.710 4.830 4.120 -0.000 0.000 0.308 308 V C -1.073 174.918 176.094 -0.172 0.000 1.168 308 V CA -1.430 60.781 62.300 -0.148 0.000 1.015 308 V CB 1.504 33.187 31.823 -0.234 0.000 1.050 308 V HN 0.560 nan 8.190 nan 0.000 0.433 309 L N 2.503 123.712 121.223 -0.025 0.000 2.397 309 L HA 0.458 4.798 4.340 -0.000 0.000 0.271 309 L C 1.436 178.294 176.870 -0.021 0.000 1.148 309 L CA 0.451 55.284 54.840 -0.012 0.000 0.825 309 L CB -0.007 42.110 42.059 0.097 0.000 1.117 309 L HN 0.850 nan 8.230 nan 0.000 0.456 310 H N 0.025 119.148 119.070 0.087 0.000 2.293 310 H HA -0.122 4.434 4.556 -0.000 0.000 0.300 310 H C 1.539 176.971 175.328 0.172 0.000 1.082 310 H CA 1.606 57.722 56.048 0.114 0.000 1.308 310 H CB 0.094 29.907 29.762 0.084 0.000 1.375 310 H HN 0.548 nan 8.280 nan 0.000 0.495 311 Q N 0.657 120.619 119.800 0.270 0.000 2.170 311 Q HA -0.125 4.215 4.340 -0.000 0.000 0.203 311 Q C 1.643 177.750 176.000 0.178 0.000 0.976 311 Q CA 1.014 56.936 55.803 0.197 0.000 0.858 311 Q CB -0.289 28.537 28.738 0.147 0.000 0.907 311 Q HN 0.503 nan 8.270 nan 0.000 0.433 312 D N 0.089 120.605 120.400 0.194 0.000 2.182 312 D HA -0.200 4.440 4.640 -0.000 0.000 0.193 312 D C 1.418 177.878 176.300 0.266 0.000 0.999 312 D CA 1.115 55.241 54.000 0.210 0.000 0.850 312 D CB -0.538 40.419 40.800 0.261 0.000 0.994 312 D HN 0.395 nan 8.370 nan 0.000 0.450 313 W N 1.519 122.920 121.300 0.169 0.000 2.305 313 W HA -0.221 4.438 4.660 -0.000 0.000 0.308 313 W C 1.852 178.429 176.519 0.096 0.000 1.226 313 W CA 0.956 58.397 57.345 0.160 0.000 1.253 313 W CB -0.611 28.850 29.460 0.002 0.000 1.146 313 W HN 0.053 nan 8.180 nan 0.000 0.507 314 L N 1.140 122.420 121.223 0.096 0.000 2.083 314 L HA -0.238 4.101 4.340 -0.000 0.000 0.209 314 L C 1.591 178.407 176.870 -0.090 0.000 1.083 314 L CA 1.315 56.138 54.840 -0.029 0.000 0.752 314 L CB -1.030 41.101 42.059 0.119 0.000 0.899 314 L HN -0.087 nan 8.230 nan 0.000 0.433 315 N N 0.671 119.356 118.700 -0.026 0.000 2.413 315 N HA 0.028 4.768 4.740 -0.000 0.000 0.207 315 N C 1.212 176.678 175.510 -0.074 0.000 1.206 315 N CA 0.884 53.919 53.050 -0.024 0.000 0.832 315 N CB 0.282 38.781 38.487 0.020 0.000 1.037 315 N HN 0.390 nan 8.380 nan 0.000 0.467 316 G N 0.881 109.573 108.800 -0.181 0.000 2.203 316 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.263 316 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.263 316 G C 0.180 175.003 174.900 -0.128 0.000 1.012 316 G CA 0.187 45.157 45.100 -0.217 0.000 0.749 316 G HN 0.332 nan 8.290 nan 0.000 0.512 317 K N 0.212 120.575 120.400 -0.062 0.000 2.276 317 K HA 0.270 4.590 4.320 -0.000 0.000 0.259 317 K C 0.592 177.153 176.600 -0.065 0.000 1.001 317 K CA 0.003 56.252 56.287 -0.064 0.000 0.927 317 K CB 0.714 33.166 32.500 -0.081 0.000 0.969 317 K HN 0.472 nan 8.250 nan 0.000 0.490 318 E N 1.102 121.224 120.200 -0.129 0.000 2.301 318 E HA 0.140 4.490 4.350 -0.000 0.000 0.275 318 E C -1.144 175.330 176.600 -0.210 0.000 1.030 318 E CA -0.267 56.099 56.400 -0.056 0.000 0.852 318 E CB 0.708 30.394 29.700 -0.024 0.000 1.060 318 E HN 0.324 nan 8.360 nan 0.000 0.401 319 Y N 1.713 122.143 120.300 0.215 0.000 2.426 319 Y HA 0.214 4.764 4.550 -0.000 0.000 0.325 319 Y C 0.020 176.092 175.900 0.286 0.000 0.989 319 Y CA -0.670 57.611 58.100 0.302 0.000 1.284 319 Y CB 1.231 39.914 38.460 0.373 0.000 1.104 319 Y HN 0.259 nan 8.280 nan 0.000 0.481 320 K N 2.724 123.329 120.400 0.341 0.000 2.183 320 K HA 0.577 4.897 4.320 -0.000 0.000 0.274 320 K C -1.162 175.542 176.600 0.173 0.000 1.009 320 K CA -0.452 55.976 56.287 0.235 0.000 0.888 320 K CB 0.883 33.484 32.500 0.169 0.000 1.078 320 K HN 0.719 nan 8.250 nan 0.000 0.459 321 c N 6.332 124.879 118.600 -0.090 0.000 2.335 321 c HA 0.369 4.939 4.570 -0.000 0.000 0.318 321 c C -0.549 173.365 174.090 -0.294 0.000 1.150 321 c CA -0.829 55.185 56.329 -0.525 0.000 1.466 321 c CB -0.323 41.668 42.510 -0.865 0.000 2.024 321 c HN 0.965 nan 8.230 nan 0.000 0.429 322 K N 4.844 125.139 120.400 -0.174 0.000 2.234 322 K HA 0.548 4.868 4.320 -0.000 0.000 0.282 322 K C -0.952 175.498 176.600 -0.250 0.000 1.039 322 K CA -0.287 55.934 56.287 -0.110 0.000 0.928 322 K CB 0.966 33.526 32.500 0.100 0.000 1.039 322 K HN 0.575 nan 8.250 nan 0.000 0.470 323 V N 4.335 124.078 119.914 -0.285 0.000 2.239 323 V HA 0.109 4.229 4.120 -0.000 0.000 0.267 323 V C -0.002 175.916 176.094 -0.293 0.000 1.056 323 V CA -0.596 61.448 62.300 -0.428 0.000 0.830 323 V CB 0.610 32.159 31.823 -0.458 0.000 1.090 323 V HN 0.852 nan 8.190 nan 0.000 0.459 324 S N 3.328 118.885 115.700 -0.238 0.000 2.650 324 S HA 0.340 4.810 4.470 -0.000 0.000 0.251 324 S C 0.211 174.721 174.600 -0.150 0.000 1.325 324 S CA -0.194 57.919 58.200 -0.145 0.000 0.967 324 S CB 0.362 63.510 63.200 -0.086 0.000 1.000 324 S HN 0.837 nan 8.310 nan 0.000 0.584 325 N N -0.651 117.991 118.700 -0.096 0.000 4.104 325 N HA 0.052 4.792 4.740 -0.000 0.000 0.214 325 N C -1.065 174.414 175.510 -0.052 0.000 1.270 325 N CA -0.388 52.614 53.050 -0.081 0.000 0.894 325 N CB 0.990 39.420 38.487 -0.095 0.000 1.495 325 N HN 0.511 nan 8.380 nan 0.000 0.506 326 K N 0.551 120.927 120.400 -0.040 0.000 2.358 326 K HA 0.448 4.768 4.320 -0.000 0.000 0.200 326 K C -0.066 176.518 176.600 -0.027 0.000 1.030 326 K CA 0.343 56.613 56.287 -0.028 0.000 1.097 326 K CB 0.290 32.778 32.500 -0.019 0.000 0.862 326 K HN 0.445 nan 8.250 nan 0.000 0.534 327 A N 1.263 124.063 122.820 -0.033 0.000 2.897 327 A HA 0.319 4.639 4.320 -0.000 0.000 0.230 327 A C -1.364 176.199 177.584 -0.035 0.000 0.896 327 A CA -0.441 51.580 52.037 -0.028 0.000 1.114 327 A CB 0.398 19.384 19.000 -0.023 0.000 1.230 327 A HN 0.155 nan 8.150 nan 0.000 0.481 328 L N -0.329 120.868 121.223 -0.043 0.000 2.482 328 L HA 0.595 4.935 4.340 -0.000 0.000 0.269 328 L C -1.881 174.960 176.870 -0.049 0.000 0.967 328 L CA -1.248 53.562 54.840 -0.051 0.000 0.851 328 L CB 1.499 43.516 42.059 -0.071 0.000 1.242 328 L HN 0.078 nan 8.230 nan 0.000 0.404 329 P HA -0.284 nan 4.420 nan 0.000 0.231 329 P C -0.378 176.897 177.300 -0.042 0.000 1.032 329 P CA 2.741 65.818 63.100 -0.038 0.000 1.048 329 P CB 0.119 31.796 31.700 -0.039 0.000 0.731 330 A N -4.511 118.278 122.820 -0.052 0.000 2.557 330 A HA 0.574 4.894 4.320 -0.000 0.000 0.292 330 A C -2.888 174.655 177.584 -0.069 0.000 1.139 330 A CA -1.008 50.997 52.037 -0.054 0.000 0.665 330 A CB 0.051 19.022 19.000 -0.048 0.000 1.285 330 A HN -0.197 nan 8.150 nan 0.000 0.433 331 P HA 0.320 nan 4.420 nan 0.000 0.263 331 P C -0.724 176.518 177.300 -0.096 0.000 1.247 331 P CA 0.452 63.503 63.100 -0.082 0.000 0.876 331 P CB -0.271 31.390 31.700 -0.065 0.000 0.928 332 I N 2.985 123.483 120.570 -0.121 0.000 2.638 332 I HA 0.202 4.372 4.170 -0.000 0.000 0.286 332 I C 0.978 177.012 176.117 -0.138 0.000 1.088 332 I CA 0.113 61.335 61.300 -0.130 0.000 1.397 332 I CB 0.674 38.579 38.000 -0.158 0.000 1.414 332 I HN 0.308 nan 8.210 nan 0.000 0.566 333 E N 5.142 125.270 120.200 -0.121 0.000 2.446 333 E HA 0.614 4.964 4.350 -0.000 0.000 0.276 333 E C -1.359 175.186 176.600 -0.092 0.000 0.969 333 E CA -1.153 55.180 56.400 -0.113 0.000 0.800 333 E CB 2.566 32.204 29.700 -0.103 0.000 1.341 333 E HN 0.312 nan 8.360 nan 0.000 0.460 334 K N 0.719 121.075 120.400 -0.072 0.000 2.578 334 K HA 0.511 4.831 4.320 -0.000 0.000 0.269 334 K C -1.401 175.206 176.600 0.010 0.000 0.941 334 K CA -0.665 55.601 56.287 -0.034 0.000 0.847 334 K CB 2.219 34.696 32.500 -0.038 0.000 1.397 334 K HN 0.565 nan 8.250 nan 0.000 0.422 335 T N 1.438 116.018 114.554 0.043 0.000 2.909 335 T HA 0.752 5.102 4.350 -0.000 0.000 0.299 335 T C -0.614 174.166 174.700 0.133 0.000 1.073 335 T CA -0.694 61.466 62.100 0.101 0.000 0.999 335 T CB 1.237 70.146 68.868 0.068 0.000 1.098 335 T HN 0.570 nan 8.240 nan 0.000 0.477 336 I N -0.761 119.943 120.570 0.223 0.000 3.095 336 I HA 0.964 5.134 4.170 -0.000 0.000 0.310 336 I C -0.479 175.834 176.117 0.327 0.000 1.196 336 I CA -0.990 60.464 61.300 0.256 0.000 0.985 336 I CB 2.114 40.295 38.000 0.302 0.000 1.250 336 I HN 0.778 nan 8.210 nan 0.000 0.446 337 S N 0.680 116.517 115.700 0.229 0.000 2.636 337 S HA 0.538 5.008 4.470 -0.000 0.000 0.266 337 S C -1.167 173.214 174.600 -0.366 0.000 1.147 337 S CA -1.117 57.068 58.200 -0.026 0.000 0.815 337 S CB 1.019 64.193 63.200 -0.043 0.000 1.119 337 S HN 1.042 nan 8.310 nan 0.000 0.470 338 K N 0.410 120.261 120.400 -0.915 0.000 2.219 338 K HA 0.614 4.934 4.320 -0.000 0.000 0.258 338 K C 0.426 176.870 176.600 -0.260 0.000 1.008 338 K CA -0.101 55.748 56.287 -0.731 0.000 0.928 338 K CB 0.601 32.535 32.500 -0.943 0.000 0.983 338 K HN 0.921 nan 8.250 nan 0.000 0.484 339 A N 3.227 125.969 122.820 -0.131 0.000 2.531 339 A HA 0.073 4.393 4.320 -0.000 0.000 0.236 339 A C -0.474 177.134 177.584 0.039 0.000 1.062 339 A CA 0.219 52.245 52.037 -0.018 0.000 0.760 339 A CB 0.060 19.030 19.000 -0.051 0.000 0.995 339 A HN 0.739 nan 8.150 nan 0.000 0.501 340 K N 0.769 121.242 120.400 0.121 0.000 2.126 340 K HA 0.599 4.919 4.320 -0.000 0.000 0.257 340 K C 0.431 177.197 176.600 0.276 0.000 1.007 340 K CA 0.633 56.999 56.287 0.131 0.000 0.928 340 K CB 1.023 33.566 32.500 0.072 0.000 1.013 340 K HN 1.471 nan 8.250 nan 0.000 0.473 341 G N 0.621 109.536 108.800 0.192 0.000 2.484 341 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.685 341 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.685 341 G C -1.357 173.674 174.900 0.218 0.000 1.294 341 G CA -0.983 44.210 45.100 0.156 0.000 0.879 341 G HN 0.410 nan 8.290 nan 0.000 0.646 342 Q N 0.577 120.445 119.800 0.113 0.000 2.271 342 Q HA 0.231 4.571 4.340 -0.000 0.000 0.273 342 Q C -1.984 174.176 176.000 0.266 0.000 1.051 342 Q CA -0.970 54.918 55.803 0.140 0.000 0.901 342 Q CB 0.780 29.558 28.738 0.067 0.000 1.174 342 Q HN 0.262 nan 8.270 nan 0.000 0.385 343 P HA 0.055 nan 4.420 nan 0.000 0.268 343 P C -0.785 176.684 177.300 0.281 0.000 1.204 343 P CA 0.222 63.526 63.100 0.339 0.000 0.768 343 P CB 0.621 32.480 31.700 0.264 0.000 0.842 344 R N 2.151 122.836 120.500 0.309 0.000 2.562 344 R HA 0.315 4.655 4.340 -0.000 0.000 0.298 344 R C 0.032 176.392 176.300 0.101 0.000 0.961 344 R CA -0.898 55.313 56.100 0.186 0.000 0.881 344 R CB 0.916 31.323 30.300 0.180 0.000 1.159 344 R HN 0.515 nan 8.270 nan 0.000 0.450 345 E N 4.980 125.213 120.200 0.056 0.000 2.324 345 E HA 0.139 4.489 4.350 -0.000 0.000 0.271 345 E C -1.861 174.714 176.600 -0.041 0.000 1.028 345 E CA -1.613 54.778 56.400 -0.015 0.000 0.890 345 E CB 0.782 30.491 29.700 0.014 0.000 1.004 345 E HN 0.190 nan 8.360 nan 0.000 0.431 346 P HA 0.011 nan 4.420 nan 0.000 0.271 346 P C -1.100 176.119 177.300 -0.134 0.000 1.218 346 P CA -0.097 62.950 63.100 -0.089 0.000 0.780 346 P CB 0.824 32.333 31.700 -0.318 0.000 0.901 347 Q N 1.208 120.910 119.800 -0.163 0.000 2.333 347 Q HA 0.414 4.754 4.340 -0.000 0.000 0.265 347 Q C -0.547 175.082 176.000 -0.617 0.000 0.989 347 Q CA -0.827 54.757 55.803 -0.365 0.000 0.842 347 Q CB 2.047 30.594 28.738 -0.319 0.000 1.262 347 Q HN 0.224 nan 8.270 nan 0.000 0.451 348 V N 3.735 123.276 119.914 -0.623 0.000 2.472 348 V HA 0.508 4.628 4.120 -0.000 0.000 0.290 348 V C -1.005 174.719 176.094 -0.617 0.000 1.037 348 V CA -0.574 61.401 62.300 -0.542 0.000 0.908 348 V CB 0.856 32.477 31.823 -0.338 0.000 0.985 348 V HN 0.555 nan 8.190 nan 0.000 0.454 349 Y N 1.076 121.336 120.300 -0.066 0.000 2.470 349 Y HA 0.601 5.150 4.550 -0.000 0.000 0.341 349 Y C 0.339 176.234 175.900 -0.009 0.000 1.021 349 Y CA -1.227 56.858 58.100 -0.025 0.000 1.025 349 Y CB 2.123 40.578 38.460 -0.008 0.000 1.266 349 Y HN 0.710 nan 8.280 nan 0.000 0.448 350 T N 1.209 115.878 114.554 0.193 0.000 2.895 350 T HA 0.881 5.231 4.350 -0.000 0.000 0.283 350 T C -0.819 174.008 174.700 0.212 0.000 1.014 350 T CA -0.775 61.436 62.100 0.186 0.000 1.037 350 T CB 1.119 70.099 68.868 0.188 0.000 1.006 350 T HN 0.502 nan 8.240 nan 0.000 0.468 351 L N 3.378 124.735 121.223 0.224 0.000 2.385 351 L HA 0.548 4.888 4.340 -0.000 0.000 0.273 351 L C -2.310 174.628 176.870 0.113 0.000 0.990 351 L CA -2.588 52.351 54.840 0.165 0.000 0.821 351 L CB 2.634 44.789 42.059 0.160 0.000 1.279 351 L HN 0.502 nan 8.230 nan 0.000 0.412 352 P HA 0.237 nan 4.420 nan 0.000 0.276 352 P C -2.661 174.562 177.300 -0.128 0.000 1.244 352 P CA -1.509 61.596 63.100 0.009 0.000 0.801 352 P CB 0.044 31.870 31.700 0.209 0.000 1.006 353 P HA 0.004 nan 4.420 nan 0.000 0.269 353 P C 0.162 177.374 177.300 -0.147 0.000 1.209 353 P CA 0.109 63.024 63.100 -0.308 0.000 0.776 353 P CB 0.370 31.752 31.700 -0.531 0.000 0.876 354 S N 1.772 117.411 115.700 -0.102 0.000 2.549 354 S HA 0.027 4.497 4.470 -0.000 0.000 0.283 354 S C 1.825 176.404 174.600 -0.036 0.000 1.320 354 S CA -0.674 57.498 58.200 -0.048 0.000 1.058 354 S CB 0.216 63.390 63.200 -0.043 0.000 0.882 354 S HN 0.470 nan 8.310 nan 0.000 0.498 355 R N 3.828 124.329 120.500 0.001 0.000 2.105 355 R HA -0.122 4.218 4.340 -0.000 0.000 0.239 355 R C 0.724 177.025 176.300 0.002 0.000 1.135 355 R CA 1.769 57.880 56.100 0.018 0.000 0.967 355 R CB -0.928 29.392 30.300 0.034 0.000 0.861 355 R HN 0.784 nan 8.270 nan 0.000 0.442 356 E N 0.884 121.079 120.200 -0.008 0.000 2.428 356 E HA -0.094 4.256 4.350 -0.000 0.000 0.199 356 E C 0.856 177.441 176.600 -0.025 0.000 1.172 356 E CA 0.322 56.715 56.400 -0.013 0.000 0.941 356 E CB 0.077 29.769 29.700 -0.013 0.000 1.001 356 E HN 0.576 nan 8.360 nan 0.000 0.501 357 E N -0.252 119.927 120.200 -0.035 0.000 2.571 357 E HA 0.015 4.365 4.350 -0.000 0.000 0.222 357 E C 1.539 178.112 176.600 -0.045 0.000 0.904 357 E CA -0.105 56.263 56.400 -0.052 0.000 1.157 357 E CB 0.378 30.026 29.700 -0.086 0.000 1.158 357 E HN 0.074 nan 8.360 nan 0.000 0.540 358 M N 1.134 120.720 119.600 -0.023 0.000 2.144 358 M HA -0.145 4.335 4.480 -0.000 0.000 0.260 358 M C 2.428 178.732 176.300 0.007 0.000 1.067 358 M CA 2.099 57.402 55.300 0.006 0.000 1.095 358 M CB -1.617 31.008 32.600 0.041 0.000 1.365 358 M HN 0.233 nan 8.290 nan 0.000 0.406 359 T N -1.222 113.332 114.554 0.000 0.000 2.635 359 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 359 T C 1.284 175.981 174.700 -0.005 0.000 1.040 359 T CA 0.796 62.897 62.100 0.001 0.000 1.156 359 T CB -0.362 68.504 68.868 -0.003 0.000 0.863 359 T HN 0.135 nan 8.240 nan 0.000 0.430 360 K N 1.810 122.200 120.400 -0.017 0.000 2.339 360 K HA 0.052 4.372 4.320 -0.000 0.000 0.260 360 K C 1.267 177.855 176.600 -0.019 0.000 0.989 360 K CA 0.342 56.615 56.287 -0.023 0.000 0.888 360 K CB -0.103 32.375 32.500 -0.037 0.000 0.983 360 K HN 0.388 nan 8.250 nan 0.000 0.515 361 N N 0.237 118.925 118.700 -0.020 0.000 2.409 361 N HA -0.115 4.625 4.740 -0.000 0.000 0.179 361 N C -0.482 175.013 175.510 -0.024 0.000 1.032 361 N CA 0.982 54.023 53.050 -0.014 0.000 0.898 361 N CB 0.550 39.030 38.487 -0.012 0.000 0.971 361 N HN 0.359 nan 8.380 nan 0.000 0.441 362 Q N 0.409 120.180 119.800 -0.047 0.000 2.347 362 Q HA 0.392 4.732 4.340 -0.000 0.000 0.271 362 Q C -0.994 174.935 176.000 -0.117 0.000 1.064 362 Q CA -1.046 54.711 55.803 -0.076 0.000 0.800 362 Q CB 2.762 31.453 28.738 -0.078 0.000 1.304 362 Q HN 0.045 nan 8.270 nan 0.000 0.438 363 V N -1.147 118.661 119.914 -0.176 0.000 3.096 363 V HA 0.694 4.814 4.120 -0.000 0.000 0.319 363 V C -0.138 175.764 176.094 -0.320 0.000 1.082 363 V CA -0.761 61.381 62.300 -0.262 0.000 1.022 363 V CB 1.882 33.470 31.823 -0.392 0.000 1.103 363 V HN 0.693 nan 8.190 nan 0.000 0.455 364 S N 2.422 117.918 115.700 -0.339 0.000 2.566 364 S HA 0.624 5.094 4.470 -0.000 0.000 0.324 364 S C -0.457 173.912 174.600 -0.386 0.000 1.081 364 S CA -0.475 57.532 58.200 -0.321 0.000 1.105 364 S CB 0.590 63.669 63.200 -0.202 0.000 0.981 364 S HN 0.612 nan 8.310 nan 0.000 0.464 365 L N 3.227 124.157 121.223 -0.487 0.000 2.305 365 L HA 0.436 4.776 4.340 -0.000 0.000 0.281 365 L C 0.234 176.993 176.870 -0.185 0.000 1.085 365 L CA -0.208 54.363 54.840 -0.449 0.000 0.813 365 L CB 0.885 42.523 42.059 -0.702 0.000 1.157 365 L HN 0.468 nan 8.230 nan 0.000 0.436 366 T N 1.990 116.625 114.554 0.135 0.000 2.807 366 T HA 0.256 4.606 4.350 -0.000 0.000 0.279 366 T C -0.764 174.229 174.700 0.488 0.000 0.993 366 T CA -0.321 61.985 62.100 0.344 0.000 0.970 366 T CB 1.465 70.468 68.868 0.226 0.000 0.950 366 T HN 0.630 nan 8.240 nan 0.000 0.441 367 c N 5.851 124.750 118.600 0.499 0.000 2.301 367 c HA 0.762 5.332 4.570 -0.000 0.000 0.323 367 c C -0.537 173.608 174.090 0.091 0.000 1.265 367 c CA -0.963 55.449 56.329 0.138 0.000 1.503 367 c CB -1.094 41.236 42.510 -0.301 0.000 2.195 367 c HN 0.854 nan 8.230 nan 0.000 0.477 368 L N 8.029 129.261 121.223 0.015 0.000 2.276 368 L HA 0.730 5.070 4.340 -0.000 0.000 0.286 368 L C -0.839 175.927 176.870 -0.173 0.000 1.024 368 L CA 0.191 54.918 54.840 -0.189 0.000 0.826 368 L CB 1.278 43.246 42.059 -0.152 0.000 1.211 368 L HN 0.471 nan 8.230 nan 0.000 0.422 369 V N 6.168 125.998 119.914 -0.139 0.000 2.334 369 V HA 0.570 4.690 4.120 -0.000 0.000 0.281 369 V C -0.098 176.114 176.094 0.198 0.000 1.016 369 V CA -0.496 61.764 62.300 -0.066 0.000 0.832 369 V CB 0.996 32.747 31.823 -0.121 0.000 0.999 369 V HN 0.914 nan 8.190 nan 0.000 0.439 370 K N 2.378 122.870 120.400 0.154 0.000 2.466 370 K HA 0.863 5.183 4.320 -0.000 0.000 0.260 370 K C 0.490 177.211 176.600 0.202 0.000 1.011 370 K CA -0.476 55.958 56.287 0.245 0.000 0.871 370 K CB 1.825 34.392 32.500 0.112 0.000 1.404 370 K HN 0.879 nan 8.250 nan 0.000 0.450 371 G N 0.652 109.515 108.800 0.105 0.000 2.272 371 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.280 371 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.280 371 G C -0.573 174.388 174.900 0.103 0.000 1.067 371 G CA 0.674 45.809 45.100 0.059 0.000 0.902 371 G HN 0.666 nan 8.290 nan 0.000 0.500 372 F N -1.673 118.330 119.950 0.088 0.000 2.563 372 F HA 0.867 5.394 4.527 0.000 0.000 0.316 372 F C -0.638 175.328 175.800 0.278 0.000 1.076 372 F CA -2.805 55.213 58.000 0.029 0.000 0.921 372 F CB 1.529 40.382 39.000 -0.244 0.000 1.209 372 F HN 0.148 nan 8.300 nan 0.000 0.462 373 Y N 3.874 124.362 120.300 0.314 0.000 2.479 373 Y HA 0.562 5.112 4.550 -0.000 0.000 0.338 373 Y C -2.812 173.340 175.900 0.419 0.000 1.055 373 Y CA -2.260 56.057 58.100 0.362 0.000 1.023 373 Y CB 2.710 41.300 38.460 0.217 0.000 1.287 373 Y HN 0.517 nan 8.280 nan 0.000 0.447 374 P HA 0.070 nan 4.420 nan 0.000 0.302 374 P C 0.230 177.424 177.300 -0.176 0.000 1.301 374 P CA 0.229 62.795 63.100 -0.889 0.000 0.745 374 P CB 0.833 32.090 31.700 -0.738 0.000 1.331 375 S N -2.714 112.678 115.700 -0.513 0.000 2.527 375 S HA -0.014 4.456 4.470 -0.000 0.000 0.222 375 S C 0.432 174.986 174.600 -0.077 0.000 0.985 375 S CA 0.054 57.972 58.200 -0.470 0.000 0.921 375 S CB -0.968 61.315 63.200 -1.529 0.000 0.772 375 S HN 0.268 nan 8.310 nan 0.000 0.529 376 D N 1.966 122.283 120.400 -0.138 0.000 2.368 376 D HA 0.341 4.981 4.640 -0.000 0.000 0.268 376 D C -0.359 175.848 176.300 -0.156 0.000 1.298 376 D CA 0.614 54.541 54.000 -0.123 0.000 0.938 376 D CB 0.394 41.132 40.800 -0.103 0.000 1.101 376 D HN 0.450 nan 8.370 nan 0.000 0.509 377 I N 0.366 120.863 120.570 -0.121 0.000 3.102 377 I HA 0.587 4.757 4.170 -0.000 0.000 0.310 377 I C -1.655 174.378 176.117 -0.140 0.000 1.246 377 I CA -0.795 60.402 61.300 -0.173 0.000 0.979 377 I CB 1.951 39.759 38.000 -0.320 0.000 1.267 377 I HN 0.330 nan 8.210 nan 0.000 0.451 378 A N 4.496 127.225 122.820 -0.152 0.000 2.449 378 A HA 0.841 5.161 4.320 -0.000 0.000 0.302 378 A C -1.852 175.650 177.584 -0.138 0.000 1.048 378 A CA -0.459 51.516 52.037 -0.103 0.000 0.708 378 A CB 1.794 20.753 19.000 -0.068 0.000 1.274 378 A HN 0.398 nan 8.150 nan 0.000 0.410 379 V N 1.422 121.271 119.914 -0.108 0.000 2.789 379 V HA 0.701 4.821 4.120 -0.000 0.000 0.311 379 V C -0.474 175.504 176.094 -0.193 0.000 1.073 379 V CA -0.557 61.627 62.300 -0.193 0.000 0.921 379 V CB 1.867 33.564 31.823 -0.209 0.000 1.009 379 V HN 1.023 nan 8.190 nan 0.000 0.426 380 E N 1.717 121.725 120.200 -0.320 0.000 2.412 380 E HA 0.505 4.855 4.350 -0.000 0.000 0.279 380 E C -2.016 174.374 176.600 -0.350 0.000 0.984 380 E CA -0.709 55.514 56.400 -0.295 0.000 0.788 380 E CB 2.684 32.376 29.700 -0.013 0.000 1.277 380 E HN 0.570 nan 8.360 nan 0.000 0.455 381 W N 1.348 122.444 121.300 -0.341 0.000 2.761 381 W HA 0.409 5.069 4.660 -0.000 0.000 0.340 381 W C -0.081 176.480 176.519 0.069 0.000 1.072 381 W CA -0.242 57.038 57.345 -0.108 0.000 1.215 381 W CB 1.642 31.046 29.460 -0.092 0.000 1.420 381 W HN 0.513 nan 8.180 nan 0.000 0.519 382 E N 0.092 120.521 120.200 0.382 0.000 2.454 382 E HA 0.778 5.128 4.350 -0.000 0.000 0.279 382 E C -1.576 175.159 176.600 0.225 0.000 1.029 382 E CA -1.196 55.365 56.400 0.268 0.000 0.831 382 E CB 2.092 31.894 29.700 0.170 0.000 1.405 382 E HN 0.099 nan 8.360 nan 0.000 0.463 383 S N 0.503 116.260 115.700 0.094 0.000 2.603 383 S HA 0.313 4.783 4.470 -0.000 0.000 0.274 383 S C -0.914 173.648 174.600 -0.063 0.000 1.168 383 S CA -0.558 57.592 58.200 -0.082 0.000 0.963 383 S CB 0.470 63.486 63.200 -0.305 0.000 1.078 383 S HN 0.682 nan 8.310 nan 0.000 0.477 384 N N 2.774 121.429 118.700 -0.075 0.000 2.716 384 N HA -0.222 4.518 4.740 -0.000 0.000 0.250 384 N C 0.961 176.464 175.510 -0.012 0.000 1.033 384 N CA 1.589 54.611 53.050 -0.046 0.000 0.727 384 N CB -1.492 36.959 38.487 -0.059 0.000 0.950 384 N HN 1.488 nan 8.380 nan 0.000 0.541 385 G N -1.491 107.314 108.800 0.008 0.000 2.328 385 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.256 385 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.256 385 G C 0.022 174.941 174.900 0.033 0.000 1.014 385 G CA 0.691 45.803 45.100 0.019 0.000 0.620 385 G HN 0.448 nan 8.290 nan 0.000 0.530 386 Q N 1.374 121.193 119.800 0.033 0.000 2.259 386 Q HA 0.442 4.781 4.340 -0.000 0.000 0.249 386 Q C -2.340 173.714 176.000 0.090 0.000 0.914 386 Q CA -1.932 53.901 55.803 0.051 0.000 0.904 386 Q CB 1.578 30.340 28.738 0.040 0.000 1.213 386 Q HN 0.381 nan 8.270 nan 0.000 0.428 387 P HA 0.129 nan 4.420 nan 0.000 0.287 387 P C -0.418 176.998 177.300 0.193 0.000 1.307 387 P CA -0.291 62.904 63.100 0.159 0.000 0.777 387 P CB 0.982 32.767 31.700 0.143 0.000 0.883 388 E N 3.283 123.643 120.200 0.265 0.000 2.383 388 E HA 0.082 4.432 4.350 -0.000 0.000 0.264 388 E C 0.294 177.088 176.600 0.323 0.000 1.050 388 E CA 0.133 56.703 56.400 0.282 0.000 0.896 388 E CB 0.591 30.501 29.700 0.351 0.000 0.982 388 E HN 0.418 nan 8.360 nan 0.000 0.424 389 N N 0.882 119.697 118.700 0.192 0.000 2.159 389 N HA -0.020 4.720 4.740 -0.000 0.000 0.217 389 N C -0.220 175.229 175.510 -0.102 0.000 1.223 389 N CA -0.117 52.969 53.050 0.059 0.000 0.896 389 N CB 0.303 38.792 38.487 0.003 0.000 1.064 389 N HN 0.202 nan 8.380 nan 0.000 0.518 390 N N 1.410 120.108 118.700 -0.003 0.000 3.034 390 N HA 0.097 4.836 4.740 -0.000 0.000 0.265 390 N C -1.543 173.946 175.510 -0.034 0.000 1.166 390 N CA -0.379 52.631 53.050 -0.067 0.000 1.081 390 N CB -0.283 38.174 38.487 -0.050 0.000 1.378 390 N HN 0.204 nan 8.380 nan 0.000 0.520 391 Y N -0.642 119.629 120.300 -0.049 0.000 2.609 391 Y HA 0.663 5.213 4.550 -0.000 0.000 0.336 391 Y C -1.452 174.466 175.900 0.031 0.000 1.129 391 Y CA -1.232 56.837 58.100 -0.052 0.000 1.040 391 Y CB 1.096 39.532 38.460 -0.040 0.000 1.310 391 Y HN -0.191 nan 8.280 nan 0.000 0.460 392 K N 1.494 122.085 120.400 0.319 0.000 2.469 392 K HA 0.638 4.958 4.320 -0.000 0.000 0.254 392 K C -1.519 175.280 176.600 0.332 0.000 0.939 392 K CA -0.828 55.602 56.287 0.239 0.000 0.812 392 K CB 2.434 34.996 32.500 0.103 0.000 1.301 392 K HN 0.909 nan 8.250 nan 0.000 0.433 393 T N 1.234 115.959 114.554 0.286 0.000 2.812 393 T HA 0.260 4.610 4.350 -0.000 0.000 0.282 393 T C -0.026 174.781 174.700 0.178 0.000 0.990 393 T CA -0.654 61.596 62.100 0.250 0.000 0.960 393 T CB 1.385 70.393 68.868 0.233 0.000 0.948 393 T HN 0.667 nan 8.240 nan 0.000 0.438 394 T N 2.483 117.150 114.554 0.189 0.000 2.898 394 T HA 0.412 4.762 4.350 -0.000 0.000 0.301 394 T C -2.253 172.518 174.700 0.118 0.000 1.049 394 T CA -1.381 60.810 62.100 0.151 0.000 1.095 394 T CB 0.256 69.238 68.868 0.190 0.000 0.976 394 T HN 0.257 nan 8.240 nan 0.000 0.539 395 P HA 0.326 nan 4.420 nan 0.000 0.275 395 P C -2.733 174.589 177.300 0.037 0.000 1.266 395 P CA -1.737 61.395 63.100 0.053 0.000 0.793 395 P CB -0.974 30.747 31.700 0.035 0.000 1.074 396 P HA 0.091 nan 4.420 nan 0.000 0.268 396 P C -0.723 176.588 177.300 0.019 0.000 1.204 396 P CA 0.407 63.531 63.100 0.040 0.000 0.768 396 P CB 0.287 31.956 31.700 -0.051 0.000 0.842 397 V N 5.000 124.795 119.914 -0.197 0.000 2.487 397 V HA 0.194 4.314 4.120 -0.000 0.000 0.298 397 V C 0.086 175.998 176.094 -0.305 0.000 1.028 397 V CA -0.938 61.165 62.300 -0.328 0.000 0.860 397 V CB 1.672 33.009 31.823 -0.810 0.000 0.991 397 V HN 0.397 nan 8.190 nan 0.000 0.427 398 L N 4.763 125.847 121.223 -0.232 0.000 2.513 398 L HA 0.262 4.602 4.340 -0.000 0.000 0.272 398 L C 0.253 176.979 176.870 -0.240 0.000 1.187 398 L CA 1.008 55.494 54.840 -0.589 0.000 0.895 398 L CB 0.140 41.948 42.059 -0.418 0.000 1.147 398 L HN 0.634 nan 8.230 nan 0.000 0.483 399 D N 1.457 121.730 120.400 -0.212 0.000 2.432 399 D HA 0.172 4.812 4.640 -0.000 0.000 0.258 399 D C 1.043 177.303 176.300 -0.066 0.000 1.146 399 D CA 0.565 54.574 54.000 0.016 0.000 1.015 399 D CB 1.896 42.736 40.800 0.067 0.000 1.107 399 D HN 0.700 nan 8.370 nan 0.000 0.529 400 S N 0.170 115.856 115.700 -0.025 0.000 2.402 400 S HA -0.205 4.264 4.470 -0.000 0.000 0.229 400 S C 1.063 175.625 174.600 -0.063 0.000 1.021 400 S CA 1.373 59.549 58.200 -0.041 0.000 0.974 400 S CB -0.181 63.006 63.200 -0.022 0.000 0.800 400 S HN 0.558 nan 8.310 nan 0.000 0.484 401 D N 0.513 120.874 120.400 -0.065 0.000 2.363 401 D HA 0.221 4.861 4.640 -0.000 0.000 0.226 401 D C 1.445 177.678 176.300 -0.112 0.000 1.020 401 D CA 0.711 54.668 54.000 -0.073 0.000 0.892 401 D CB -0.741 40.028 40.800 -0.052 0.000 0.900 401 D HN 0.673 nan 8.370 nan 0.000 0.531 402 G N -0.224 108.482 108.800 -0.157 0.000 2.175 402 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.244 402 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.244 402 G C 0.433 175.177 174.900 -0.260 0.000 0.982 402 G CA 0.482 45.451 45.100 -0.218 0.000 0.641 402 G HN 0.842 nan 8.290 nan 0.000 0.527 403 S N -0.548 115.024 115.700 -0.213 0.000 2.730 403 S HA 0.864 5.334 4.470 -0.000 0.000 0.284 403 S C -0.218 174.132 174.600 -0.418 0.000 1.153 403 S CA -0.788 57.322 58.200 -0.150 0.000 0.995 403 S CB 1.725 64.896 63.200 -0.048 0.000 1.058 403 S HN 0.416 nan 8.310 nan 0.000 0.552 404 F N 0.547 120.209 119.950 -0.480 0.000 2.523 404 F HA 0.773 5.300 4.527 -0.000 0.000 0.329 404 F C -0.136 175.148 175.800 -0.859 0.000 1.061 404 F CA -0.948 56.610 58.000 -0.736 0.000 0.967 404 F CB 1.776 40.205 39.000 -0.953 0.000 1.218 404 F HN 0.767 nan 8.300 nan 0.000 0.480 405 F N 1.288 121.125 119.950 -0.188 0.000 2.685 405 F HA 0.900 5.427 4.527 -0.000 0.000 0.315 405 F C -2.081 173.846 175.800 0.211 0.000 1.126 405 F CA -1.615 56.420 58.000 0.058 0.000 0.950 405 F CB 1.443 40.438 39.000 -0.008 0.000 1.360 405 F HN 0.409 nan 8.300 nan 0.000 0.469 406 L N -0.531 120.937 121.223 0.408 0.000 2.940 406 L HA 0.677 5.017 4.340 -0.000 0.000 0.270 406 L C -2.387 174.605 176.870 0.204 0.000 1.030 406 L CA -1.604 53.407 54.840 0.285 0.000 0.928 406 L CB 0.959 43.148 42.059 0.217 0.000 1.506 406 L HN 0.795 nan 8.230 nan 0.000 0.405 407 Y N -0.652 119.808 120.300 0.266 0.000 2.536 407 Y HA 0.806 5.356 4.550 -0.000 0.000 0.347 407 Y C 0.085 176.103 175.900 0.196 0.000 1.000 407 Y CA -0.476 57.759 58.100 0.223 0.000 1.051 407 Y CB 2.558 41.148 38.460 0.217 0.000 1.259 407 Y HN 0.786 nan 8.280 nan 0.000 0.468 408 S N 2.363 118.295 115.700 0.387 0.000 2.561 408 S HA 0.459 4.929 4.470 -0.000 0.000 0.303 408 S C -1.337 173.575 174.600 0.520 0.000 1.110 408 S CA -0.826 57.624 58.200 0.416 0.000 1.034 408 S CB 0.626 64.022 63.200 0.327 0.000 1.010 408 S HN 0.600 nan 8.310 nan 0.000 0.482 409 K N 4.087 124.698 120.400 0.351 0.000 2.307 409 K HA 0.578 4.898 4.320 -0.000 0.000 0.263 409 K C -1.484 175.055 176.600 -0.101 0.000 0.973 409 K CA -0.780 55.578 56.287 0.120 0.000 0.846 409 K CB 0.999 33.538 32.500 0.064 0.000 1.100 409 K HN 0.489 nan 8.250 nan 0.000 0.438 410 L N 3.581 124.472 121.223 -0.555 0.000 2.322 410 L HA 0.464 4.804 4.340 -0.000 0.000 0.281 410 L C -1.061 175.493 176.870 -0.527 0.000 1.014 410 L CA 0.180 54.552 54.840 -0.781 0.000 0.815 410 L CB 1.931 42.954 42.059 -1.726 0.000 1.247 410 L HN 0.603 nan 8.230 nan 0.000 0.421 411 T N 5.213 119.567 114.554 -0.334 0.000 2.771 411 T HA 0.684 5.034 4.350 -0.000 0.000 0.281 411 T C -0.560 173.989 174.700 -0.252 0.000 0.982 411 T CA -0.384 61.557 62.100 -0.265 0.000 0.978 411 T CB 1.079 69.851 68.868 -0.161 0.000 0.930 411 T HN 0.600 nan 8.240 nan 0.000 0.447 412 V N -0.138 119.612 119.914 -0.273 0.000 2.925 412 V HA 0.611 4.731 4.120 -0.000 0.000 0.311 412 V C -0.904 175.126 176.094 -0.107 0.000 1.104 412 V CA -1.403 60.777 62.300 -0.200 0.000 0.954 412 V CB 1.961 33.581 31.823 -0.337 0.000 1.022 412 V HN 0.565 nan 8.190 nan 0.000 0.427 413 D N 2.609 122.995 120.400 -0.025 0.000 2.487 413 D HA 0.079 4.719 4.640 -0.000 0.000 0.243 413 D C 1.099 177.425 176.300 0.045 0.000 1.154 413 D CA 0.512 54.518 54.000 0.010 0.000 0.876 413 D CB 1.391 42.214 40.800 0.040 0.000 1.161 413 D HN 0.855 nan 8.370 nan 0.000 0.478 414 K N 2.041 122.462 120.400 0.034 0.000 2.144 414 K HA -0.283 4.037 4.320 -0.000 0.000 0.209 414 K C 1.685 178.383 176.600 0.163 0.000 1.047 414 K CA 1.831 58.172 56.287 0.090 0.000 0.927 414 K CB 0.020 32.557 32.500 0.060 0.000 0.716 414 K HN 0.468 nan 8.250 nan 0.000 0.454 415 S N 1.500 117.268 115.700 0.113 0.000 2.359 415 S HA -0.220 4.249 4.470 -0.000 0.000 0.223 415 S C 1.736 176.419 174.600 0.139 0.000 1.039 415 S CA 1.447 59.711 58.200 0.107 0.000 1.042 415 S CB -0.771 62.474 63.200 0.074 0.000 0.915 415 S HN 0.555 nan 8.310 nan 0.000 0.439 416 R N -0.101 120.502 120.500 0.172 0.000 2.343 416 R HA 0.071 4.410 4.340 -0.000 0.000 0.202 416 R C 1.712 178.221 176.300 0.348 0.000 1.023 416 R CA 0.681 56.918 56.100 0.228 0.000 1.084 416 R CB -0.531 29.929 30.300 0.266 0.000 0.956 416 R HN 0.813 nan 8.270 nan 0.000 0.478 417 W N 1.452 122.819 121.300 0.112 0.000 2.842 417 W HA 0.111 4.771 4.660 0.000 0.000 0.267 417 W C 0.695 177.267 176.519 0.088 0.000 1.219 417 W CA 0.178 57.589 57.345 0.110 0.000 1.458 417 W CB 0.387 29.853 29.460 0.010 0.000 1.006 417 W HN 0.111 nan 8.180 nan 0.000 0.603 418 Q N 0.676 120.454 119.800 -0.037 0.000 2.250 418 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 418 Q C 1.990 177.919 176.000 -0.118 0.000 0.941 418 Q CA 0.871 56.594 55.803 -0.134 0.000 0.872 418 Q CB -0.236 28.508 28.738 0.010 0.000 0.965 418 Q HN 0.327 nan 8.270 nan 0.000 0.480 419 Q N -0.035 119.740 119.800 -0.042 0.000 2.443 419 Q HA -0.095 4.245 4.340 -0.000 0.000 0.213 419 Q C 0.780 176.738 176.000 -0.070 0.000 0.982 419 Q CA 0.808 56.593 55.803 -0.030 0.000 0.894 419 Q CB 0.012 28.759 28.738 0.016 0.000 0.947 419 Q HN 0.591 nan 8.270 nan 0.000 0.480 420 G N 0.891 109.606 108.800 -0.141 0.000 2.141 420 G HA2 -0.274 3.685 3.960 -0.000 0.000 0.242 420 G HA3 -0.274 3.685 3.960 -0.000 0.000 0.242 420 G C -0.211 174.626 174.900 -0.104 0.000 0.982 420 G CA 0.052 45.050 45.100 -0.169 0.000 0.662 420 G HN 0.406 nan 8.290 nan 0.000 0.527 421 N N -0.860 117.819 118.700 -0.037 0.000 2.307 421 N HA 0.316 5.056 4.740 -0.000 0.000 0.230 421 N C -0.009 175.469 175.510 -0.052 0.000 1.297 421 N CA 0.453 53.468 53.050 -0.057 0.000 0.884 421 N CB 0.856 39.318 38.487 -0.042 0.000 1.115 421 N HN 0.078 nan 8.380 nan 0.000 0.436 422 V N 2.287 122.081 119.914 -0.200 0.000 2.495 422 V HA 0.459 4.579 4.120 -0.000 0.000 0.298 422 V C -0.805 175.136 176.094 -0.254 0.000 1.031 422 V CA -0.455 61.801 62.300 -0.073 0.000 0.871 422 V CB 0.732 32.535 31.823 -0.034 0.000 0.988 422 V HN 0.434 nan 8.190 nan 0.000 0.432 423 F N 2.133 122.214 119.950 0.218 0.000 2.546 423 F HA 0.765 5.292 4.527 -0.000 0.000 0.320 423 F C 0.339 176.325 175.800 0.309 0.000 1.076 423 F CA -0.504 57.665 58.000 0.280 0.000 0.928 423 F CB 2.420 41.616 39.000 0.326 0.000 1.189 423 F HN 0.488 nan 8.300 nan 0.000 0.465 424 S N 0.257 116.236 115.700 0.464 0.000 2.549 424 S HA 0.590 5.060 4.470 -0.000 0.000 0.280 424 S C -1.378 173.237 174.600 0.024 0.000 1.109 424 S CA -0.874 57.463 58.200 0.229 0.000 0.905 424 S CB 1.381 64.650 63.200 0.116 0.000 1.081 424 S HN 0.896 nan 8.310 nan 0.000 0.477 425 c N 2.900 121.280 118.600 -0.367 0.000 2.295 425 c HA 0.814 5.384 4.570 -0.000 0.000 0.331 425 c C 0.019 173.801 174.090 -0.513 0.000 1.280 425 c CA -0.064 55.759 56.329 -0.844 0.000 1.746 425 c CB -0.116 41.715 42.510 -1.130 0.000 2.328 425 c HN 0.895 nan 8.230 nan 0.000 0.521 426 S N 4.172 119.583 115.700 -0.482 0.000 2.454 426 S HA 0.676 5.146 4.470 -0.000 0.000 0.306 426 S C -0.810 173.512 174.600 -0.463 0.000 1.100 426 S CA -0.551 57.376 58.200 -0.454 0.000 1.087 426 S CB 1.590 64.653 63.200 -0.229 0.000 1.019 426 S HN 0.684 nan 8.310 nan 0.000 0.480 427 V N 4.174 123.769 119.914 -0.531 0.000 2.444 427 V HA 0.431 4.551 4.120 -0.000 0.000 0.294 427 V C -0.566 175.330 176.094 -0.330 0.000 1.022 427 V CA -0.489 61.571 62.300 -0.399 0.000 0.850 427 V CB 1.365 32.956 31.823 -0.387 0.000 0.992 427 V HN 0.869 nan 8.190 nan 0.000 0.426 428 M N 5.418 124.898 119.600 -0.199 0.000 2.238 428 M HA 0.590 5.070 4.480 -0.000 0.000 0.350 428 M C -0.644 175.610 176.300 -0.076 0.000 1.138 428 M CA -0.063 55.187 55.300 -0.084 0.000 1.040 428 M CB 1.072 33.660 32.600 -0.021 0.000 1.639 428 M HN 0.739 nan 8.290 nan 0.000 0.451 429 H N 1.633 120.610 119.070 -0.154 0.000 3.094 429 H HA 0.093 4.649 4.556 -0.000 0.000 0.346 429 H C -0.240 175.003 175.328 -0.143 0.000 1.238 429 H CA -0.252 55.692 56.048 -0.174 0.000 1.209 429 H CB 1.557 31.196 29.762 -0.205 0.000 1.911 429 H HN 0.922 nan 8.280 nan 0.000 0.540 430 E N 2.425 122.388 120.200 -0.395 0.000 2.204 430 E HA -0.080 4.270 4.350 -0.000 0.000 0.195 430 E C 1.014 177.767 176.600 0.255 0.000 0.990 430 E CA 1.320 57.601 56.400 -0.198 0.000 0.821 430 E CB 0.087 29.657 29.700 -0.217 0.000 0.750 430 E HN 0.459 nan 8.360 nan 0.000 0.477 431 A N 1.074 124.201 122.820 0.511 0.000 2.208 431 A HA 0.184 4.504 4.320 -0.000 0.000 0.209 431 A C 1.065 178.788 177.584 0.232 0.000 1.161 431 A CA -0.036 52.200 52.037 0.332 0.000 0.782 431 A CB -0.214 18.938 19.000 0.254 0.000 0.816 431 A HN 0.209 nan 8.150 nan 0.000 0.477 432 L N -0.085 121.285 121.223 0.245 0.000 2.395 432 L HA 0.172 4.512 4.340 -0.000 0.000 0.269 432 L C 0.836 177.835 176.870 0.216 0.000 1.133 432 L CA -0.649 54.295 54.840 0.174 0.000 0.812 432 L CB 0.545 42.671 42.059 0.113 0.000 1.125 432 L HN 0.414 nan 8.230 nan 0.000 0.452 433 H N 4.763 123.880 119.070 0.078 0.000 2.929 433 H HA -0.058 4.498 4.556 -0.000 0.000 0.317 433 H C 0.119 175.478 175.328 0.052 0.000 1.031 433 H CA 0.135 56.213 56.048 0.049 0.000 1.466 433 H CB 0.498 30.279 29.762 0.032 0.000 1.482 433 H HN 0.635 nan 8.280 nan 0.000 0.561 434 N N 3.625 122.090 118.700 -0.392 0.000 2.741 434 N HA -0.229 4.511 4.740 -0.000 0.000 0.250 434 N C -0.175 175.318 175.510 -0.028 0.000 1.115 434 N CA 1.480 54.327 53.050 -0.339 0.000 0.724 434 N CB -2.000 36.269 38.487 -0.364 0.000 1.090 434 N HN 0.939 nan 8.380 nan 0.000 0.558 435 H N -3.193 115.884 119.070 0.012 0.000 2.845 435 H HA -0.268 4.288 4.556 0.000 0.000 0.296 435 H C -0.442 174.954 175.328 0.114 0.000 1.116 435 H CA 1.496 57.578 56.048 0.056 0.000 1.162 435 H CB -1.141 28.639 29.762 0.030 0.000 1.338 435 H HN 0.568 nan 8.280 nan 0.000 0.370 436 Y N -0.334 120.003 120.300 0.061 0.000 2.480 436 Y HA 0.449 4.999 4.550 0.000 0.000 0.329 436 Y C -0.992 174.900 175.900 -0.014 0.000 1.127 436 Y CA -0.306 57.797 58.100 0.004 0.000 1.037 436 Y CB 2.111 40.563 38.460 -0.013 0.000 1.320 436 Y HN 0.080 nan 8.280 nan 0.000 0.446 437 T N 4.963 119.188 114.554 -0.548 0.000 2.883 437 T HA 0.554 4.904 4.350 -0.000 0.000 0.296 437 T C -2.037 172.283 174.700 -0.633 0.000 1.117 437 T CA -0.517 61.368 62.100 -0.359 0.000 1.006 437 T CB 1.770 70.501 68.868 -0.228 0.000 1.191 437 T HN 0.802 nan 8.240 nan 0.000 0.508 438 Q N 2.447 122.066 119.800 -0.302 0.000 2.281 438 Q HA 0.563 4.902 4.340 -0.000 0.000 0.263 438 Q C -2.069 173.859 176.000 -0.120 0.000 0.989 438 Q CA -0.843 54.817 55.803 -0.238 0.000 0.852 438 Q CB 1.419 30.133 28.738 -0.039 0.000 1.337 438 Q HN 0.335 nan 8.270 nan 0.000 0.418 439 K N 1.599 121.915 120.400 -0.139 0.000 2.426 439 K HA 0.423 4.743 4.320 -0.000 0.000 0.254 439 K C -1.076 175.512 176.600 -0.019 0.000 0.936 439 K CA -0.347 55.900 56.287 -0.066 0.000 0.801 439 K CB 2.142 34.591 32.500 -0.085 0.000 1.139 439 K HN 0.702 nan 8.250 nan 0.000 0.424 440 S N 2.431 118.162 115.700 0.052 0.000 2.632 440 S HA 0.692 5.162 4.470 -0.000 0.000 0.271 440 S C -0.594 174.120 174.600 0.189 0.000 1.260 440 S CA -0.815 57.457 58.200 0.121 0.000 1.010 440 S CB 1.000 64.264 63.200 0.106 0.000 0.965 440 S HN 0.408 nan 8.310 nan 0.000 0.534 441 L N 1.199 122.604 121.223 0.302 0.000 2.438 441 L HA 0.814 5.154 4.340 -0.000 0.000 0.270 441 L C -0.460 176.687 176.870 0.462 0.000 0.972 441 L CA 0.263 55.341 54.840 0.397 0.000 0.831 441 L CB 1.875 44.244 42.059 0.515 0.000 1.273 441 L HN 0.939 nan 8.230 nan 0.000 0.405 442 S N 2.857 118.769 115.700 0.354 0.000 2.688 442 S HA 0.664 5.134 4.470 -0.000 0.000 0.275 442 S C -1.743 172.719 174.600 -0.230 0.000 1.175 442 S CA -0.586 57.675 58.200 0.101 0.000 0.818 442 S CB 1.092 64.311 63.200 0.031 0.000 1.157 442 S HN 0.739 nan 8.310 nan 0.000 0.482 443 L N 2.220 123.049 121.223 -0.656 0.000 2.349 443 L HA 0.509 4.849 4.340 -0.000 0.000 0.275 443 L C 1.519 178.252 176.870 -0.229 0.000 1.115 443 L CA 0.699 55.145 54.840 -0.657 0.000 0.820 443 L CB 1.279 42.824 42.059 -0.858 0.000 1.135 443 L HN 0.770 nan 8.230 nan 0.000 0.445 444 S N 4.176 119.820 115.700 -0.094 0.000 2.378 444 S HA -0.002 4.468 4.470 -0.000 0.000 0.221 444 S C -0.911 173.657 174.600 -0.053 0.000 1.037 444 S CA 1.070 59.252 58.200 -0.031 0.000 1.069 444 S CB -1.002 62.207 63.200 0.015 0.000 1.006 444 S HN 0.843 nan 8.310 nan 0.000 0.423 445 P HA 0.000 nan 4.420 nan 0.000 0.216 445 P CA 0.000 63.068 63.100 -0.054 0.000 0.800 445 P CB 0.000 31.678 31.700 -0.036 0.000 0.726