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 2wah_1_A DATA FIRST_RESID 238 DATA SEQUENCE PSVFLFPPKP KDTLMISRTP EVTcVVVDVS HEDPEVKFNW YVDGVEVHNA DATA SEQUENCE KTKPREEQYN STYRVVSVLT VLHQDWLNGK EYKcKVSNKA LPAPIEKTIS DATA SEQUENCE KAKGQPREPQ VYTLPPSRDE LTKNQVSLTc LVKGFYPSDI AVEWESNGQP DATA SEQUENCE ENNYKATPPV LDSDGSFFLY SKLTVDKSRW QQGNVFScSV MHEALHNHYT DATA SEQUENCE QKSLSLS 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 238 P HA 0.000 nan 4.420 nan 0.000 0.216 238 P C 0.000 177.259 177.300 -0.068 0.000 1.155 238 P CA 0.000 63.083 63.100 -0.029 0.000 0.800 238 P CB 0.000 31.677 31.700 -0.038 0.000 0.726 239 S N 0.278 115.931 115.700 -0.079 0.000 2.568 239 S HA 0.749 5.205 4.470 -0.025 0.000 0.302 239 S C -0.256 174.139 174.600 -0.342 0.000 1.082 239 S CA -0.702 57.360 58.200 -0.230 0.000 1.009 239 S CB 2.138 65.200 63.200 -0.230 0.000 1.069 239 S HN 0.338 nan 8.310 nan 0.000 0.500 240 V N 2.744 122.327 119.914 -0.552 0.000 2.495 240 V HA 0.601 4.706 4.120 -0.025 0.000 0.298 240 V C -1.335 174.309 176.094 -0.749 0.000 1.031 240 V CA -0.524 61.517 62.300 -0.432 0.000 0.871 240 V CB 0.931 32.617 31.823 -0.228 0.000 0.988 240 V HN 0.821 nan 8.190 nan 0.000 0.432 241 F N 4.744 124.699 119.950 0.008 0.000 2.539 241 F HA 0.632 5.143 4.527 -0.027 0.000 0.318 241 F C -0.553 175.122 175.800 -0.207 0.000 1.135 241 F CA -0.690 57.225 58.000 -0.141 0.000 0.915 241 F CB 1.942 40.866 39.000 -0.126 0.000 1.176 241 F HN 0.282 nan 8.300 nan 0.000 0.440 242 L N 4.454 125.575 121.223 -0.170 0.000 2.313 242 L HA 0.652 4.977 4.340 -0.025 0.000 0.283 242 L C -1.573 175.149 176.870 -0.248 0.000 1.013 242 L CA -0.767 54.034 54.840 -0.065 0.000 0.816 242 L CB 0.739 42.825 42.059 0.044 0.000 1.236 242 L HN 0.381 nan 8.230 nan 0.000 0.419 243 F N 6.290 126.322 119.950 0.137 0.000 2.482 243 F HA 0.637 5.148 4.527 -0.026 0.000 0.331 243 F C -1.924 173.871 175.800 -0.009 0.000 1.115 243 F CA -1.815 56.224 58.000 0.065 0.000 0.955 243 F CB 1.480 40.496 39.000 0.028 0.000 1.136 243 F HN 0.416 nan 8.300 nan 0.000 0.452 244 P HA 0.189 nan 4.420 nan 0.000 0.274 244 P C -2.676 174.429 177.300 -0.326 0.000 1.246 244 P CA -1.495 61.507 63.100 -0.164 0.000 0.795 244 P CB 0.238 31.934 31.700 -0.007 0.000 1.006 245 P HA 0.087 nan 4.420 nan 0.000 0.272 245 P C -0.305 176.756 177.300 -0.398 0.000 1.240 245 P CA -0.030 62.735 63.100 -0.558 0.000 0.791 245 P CB 0.303 31.528 31.700 -0.792 0.000 0.978 246 K N 2.175 122.412 120.400 -0.272 0.000 2.382 246 K HA 0.115 4.420 4.320 -0.025 0.000 0.275 246 K C -1.682 174.811 176.600 -0.178 0.000 1.009 246 K CA -1.746 54.434 56.287 -0.177 0.000 0.970 246 K CB -0.705 31.717 32.500 -0.131 0.000 0.934 246 K HN 0.261 nan 8.250 nan 0.000 0.479 247 P HA -0.173 nan 4.420 nan 0.000 0.215 247 P C 1.225 178.479 177.300 -0.076 0.000 1.157 247 P CA 1.376 64.420 63.100 -0.093 0.000 0.868 247 P CB 0.259 31.920 31.700 -0.066 0.000 0.788 248 K N -0.341 120.027 120.400 -0.053 0.000 2.103 248 K HA -0.190 4.116 4.320 -0.025 0.000 0.207 248 K C 1.487 178.080 176.600 -0.012 0.000 1.048 248 K CA 1.706 57.983 56.287 -0.016 0.000 0.930 248 K CB -0.445 32.051 32.500 -0.006 0.000 0.716 248 K HN 0.013 nan 8.250 nan 0.000 0.444 249 D N -0.522 119.842 120.400 -0.061 0.000 2.219 249 D HA -0.110 4.515 4.640 -0.025 0.000 0.205 249 D C 1.766 178.032 176.300 -0.057 0.000 0.970 249 D CA 1.648 55.605 54.000 -0.072 0.000 0.851 249 D CB -0.007 40.693 40.800 -0.167 0.000 0.943 249 D HN 0.479 nan 8.370 nan 0.000 0.488 250 T N -2.247 112.262 114.554 -0.075 0.000 3.037 250 T HA 0.115 4.450 4.350 -0.025 0.000 0.252 250 T C 2.037 176.841 174.700 0.173 0.000 1.073 250 T CA -0.003 62.087 62.100 -0.017 0.000 1.091 250 T CB -0.212 68.594 68.868 -0.103 0.000 0.935 250 T HN 0.066 nan 8.240 nan 0.000 0.488 251 L N -0.513 120.757 121.223 0.080 0.000 2.509 251 L HA 0.473 4.798 4.340 -0.025 0.000 0.222 251 L C 0.855 177.879 176.870 0.257 0.000 1.123 251 L CA 0.281 55.159 54.840 0.064 0.000 0.856 251 L CB -0.030 42.009 42.059 -0.033 0.000 0.985 251 L HN 0.280 nan 8.230 nan 0.000 0.456 252 M N 0.160 119.875 119.600 0.192 0.000 2.067 252 M HA 0.231 4.697 4.480 -0.025 0.000 0.286 252 M C 0.928 177.229 176.300 0.002 0.000 0.922 252 M CA -0.233 55.121 55.300 0.090 0.000 0.937 252 M CB 1.717 34.355 32.600 0.064 0.000 1.550 252 M HN 0.067 nan 8.290 nan 0.000 0.433 253 I N 0.208 120.655 120.570 -0.205 0.000 2.567 253 I HA -0.127 4.028 4.170 -0.025 0.000 0.257 253 I C 1.611 177.597 176.117 -0.218 0.000 1.184 253 I CA 1.667 62.658 61.300 -0.515 0.000 1.451 253 I CB -0.560 37.208 38.000 -0.386 0.000 1.089 253 I HN 0.719 nan 8.210 nan 0.000 0.441 254 S N 0.686 116.336 115.700 -0.083 0.000 2.453 254 S HA 0.040 4.495 4.470 -0.025 0.000 0.231 254 S C 1.200 175.816 174.600 0.028 0.000 1.005 254 S CA 0.026 58.208 58.200 -0.029 0.000 0.949 254 S CB -0.350 62.828 63.200 -0.038 0.000 0.774 254 S HN 0.508 nan 8.310 nan 0.000 0.510 255 R N 1.460 122.013 120.500 0.087 0.000 2.553 255 R HA 0.489 4.814 4.340 -0.025 0.000 0.263 255 R C -0.346 176.030 176.300 0.127 0.000 1.066 255 R CA 0.024 56.174 56.100 0.083 0.000 1.135 255 R CB 0.607 30.938 30.300 0.051 0.000 1.148 255 R HN 0.338 nan 8.270 nan 0.000 0.558 256 T N -0.320 114.228 114.554 -0.010 0.000 2.912 256 T HA 0.351 4.686 4.350 -0.025 0.000 0.326 256 T C -2.407 172.164 174.700 -0.214 0.000 1.080 256 T CA -2.095 59.949 62.100 -0.092 0.000 1.000 256 T CB 1.231 70.055 68.868 -0.074 0.000 1.008 256 T HN 0.315 nan 8.240 nan 0.000 0.473 257 P HA 0.408 nan 4.420 nan 0.000 0.275 257 P C -0.650 176.417 177.300 -0.387 0.000 1.227 257 P CA -0.233 62.616 63.100 -0.418 0.000 0.781 257 P CB 1.013 32.369 31.700 -0.574 0.000 0.906 258 E N 0.769 120.743 120.200 -0.377 0.000 2.317 258 E HA 0.477 4.812 4.350 -0.025 0.000 0.270 258 E C -0.988 175.388 176.600 -0.374 0.000 0.885 258 E CA -1.187 55.002 56.400 -0.351 0.000 0.760 258 E CB 2.350 31.894 29.700 -0.261 0.000 1.227 258 E HN 0.084 nan 8.360 nan 0.000 0.434 259 V N 1.711 121.404 119.914 -0.367 0.000 2.547 259 V HA 0.418 4.523 4.120 -0.025 0.000 0.299 259 V C -0.403 175.661 176.094 -0.049 0.000 1.040 259 V CA -0.286 61.889 62.300 -0.208 0.000 0.913 259 V CB 1.976 33.698 31.823 -0.167 0.000 0.992 259 V HN 0.717 nan 8.190 nan 0.000 0.449 260 T N 3.232 117.879 114.554 0.156 0.000 2.840 260 T HA 0.261 4.596 4.350 -0.025 0.000 0.287 260 T C -0.721 174.239 174.700 0.434 0.000 0.991 260 T CA -0.252 61.989 62.100 0.236 0.000 0.964 260 T CB 1.067 70.009 68.868 0.124 0.000 0.954 260 T HN 0.741 nan 8.240 nan 0.000 0.438 261 c N 5.140 124.003 118.600 0.439 0.000 2.255 261 c HA 0.720 5.276 4.570 -0.025 0.000 0.326 261 c C -0.189 174.099 174.090 0.331 0.000 1.258 261 c CA -0.260 56.284 56.329 0.360 0.000 1.676 261 c CB -1.337 41.314 42.510 0.234 0.000 2.314 261 c HN 0.728 nan 8.230 nan 0.000 0.509 262 V N 7.596 127.738 119.914 0.380 0.000 2.378 262 V HA 0.422 4.527 4.120 -0.025 0.000 0.288 262 V C -0.149 176.139 176.094 0.323 0.000 1.016 262 V CA -0.406 62.117 62.300 0.372 0.000 0.840 262 V CB 1.502 33.605 31.823 0.466 0.000 0.994 262 V HN 0.684 nan 8.190 nan 0.000 0.431 263 V N 6.221 126.308 119.914 0.288 0.000 2.398 263 V HA 0.601 4.706 4.120 -0.025 0.000 0.286 263 V C 0.184 176.385 176.094 0.178 0.000 1.026 263 V CA -0.442 61.964 62.300 0.176 0.000 0.868 263 V CB 1.565 33.455 31.823 0.111 0.000 0.982 263 V HN 0.753 nan 8.190 nan 0.000 0.443 264 V N 0.804 120.815 119.914 0.161 0.000 3.234 264 V HA 0.704 4.809 4.120 -0.025 0.000 0.317 264 V C 0.215 176.369 176.094 0.099 0.000 1.147 264 V CA -0.812 61.585 62.300 0.161 0.000 1.037 264 V CB 1.603 33.564 31.823 0.229 0.000 1.148 264 V HN 0.776 nan 8.190 nan 0.000 0.455 265 D N -0.379 120.071 120.400 0.084 0.000 2.708 265 D HA -0.134 4.492 4.640 -0.025 0.000 0.236 265 D C -0.083 176.236 176.300 0.032 0.000 1.146 265 D CA 0.987 55.012 54.000 0.042 0.000 0.662 265 D CB -1.257 39.566 40.800 0.038 0.000 1.059 265 D HN 0.632 nan 8.370 nan 0.000 0.428 266 V N 0.538 120.493 119.914 0.068 0.000 2.498 266 V HA 0.225 4.330 4.120 -0.025 0.000 0.279 266 V C 1.077 177.238 176.094 0.112 0.000 1.048 266 V CA -0.336 62.018 62.300 0.089 0.000 0.967 266 V CB 1.847 33.747 31.823 0.128 0.000 0.988 266 V HN 0.103 nan 8.190 nan 0.000 0.473 267 S N 3.096 118.841 115.700 0.075 0.000 2.632 267 S HA 0.258 4.713 4.470 -0.025 0.000 0.267 267 S C 1.059 175.773 174.600 0.190 0.000 1.276 267 S CA -0.539 57.677 58.200 0.027 0.000 0.998 267 S CB 0.590 63.800 63.200 0.016 0.000 0.953 267 S HN 0.816 nan 8.310 nan 0.000 0.547 268 H N 1.623 120.799 119.070 0.177 0.000 2.357 268 H HA -0.040 4.536 4.556 0.034 0.000 0.301 268 H C 1.850 177.262 175.328 0.139 0.000 1.082 268 H CA 1.503 57.689 56.048 0.230 0.000 1.342 268 H CB -0.298 29.531 29.762 0.111 0.000 1.389 268 H HN 0.688 nan 8.280 nan 0.000 0.511 269 E N 0.419 120.742 120.200 0.205 0.000 2.118 269 E HA -0.134 4.201 4.350 -0.025 0.000 0.195 269 E C -0.269 176.379 176.600 0.080 0.000 0.992 269 E CA 1.490 57.958 56.400 0.114 0.000 0.804 269 E CB 0.020 29.764 29.700 0.073 0.000 0.741 269 E HN 0.598 nan 8.360 nan 0.000 0.458 270 D N -0.713 119.733 120.400 0.078 0.000 2.405 270 D HA 0.070 4.695 4.640 -0.025 0.000 0.264 270 D C -2.174 174.147 176.300 0.035 0.000 1.240 270 D CA -1.024 52.999 54.000 0.039 0.000 0.893 270 D CB 1.429 42.238 40.800 0.015 0.000 1.198 270 D HN -0.020 nan 8.370 nan 0.000 0.514 271 P HA 0.093 nan 4.420 nan 0.000 0.267 271 P C -0.181 177.047 177.300 -0.119 0.000 1.289 271 P CA 0.099 63.168 63.100 -0.051 0.000 0.866 271 P CB 0.877 32.515 31.700 -0.103 0.000 1.309 272 E N -0.113 120.041 120.200 -0.076 0.000 2.191 272 E HA 0.440 4.775 4.350 -0.025 0.000 0.278 272 E C -0.815 175.729 176.600 -0.093 0.000 0.972 272 E CA -0.815 55.538 56.400 -0.079 0.000 0.804 272 E CB 2.098 31.764 29.700 -0.056 0.000 1.110 272 E HN -0.181 nan 8.360 nan 0.000 0.394 273 V N 3.181 123.026 119.914 -0.114 0.000 2.680 273 V HA 0.370 4.475 4.120 -0.025 0.000 0.309 273 V C -0.448 175.495 176.094 -0.252 0.000 1.052 273 V CA -0.849 61.313 62.300 -0.230 0.000 0.908 273 V CB 1.898 33.528 31.823 -0.321 0.000 1.001 273 V HN 0.539 nan 8.190 nan 0.000 0.431 274 K N 3.371 123.581 120.400 -0.315 0.000 2.413 274 K HA 0.622 4.927 4.320 -0.025 0.000 0.257 274 K C -1.543 174.856 176.600 -0.335 0.000 0.946 274 K CA -0.428 55.735 56.287 -0.206 0.000 0.823 274 K CB 1.017 33.466 32.500 -0.085 0.000 1.109 274 K HN 0.447 nan 8.250 nan 0.000 0.427 275 F N 2.198 122.135 119.950 -0.023 0.000 2.379 275 F HA 0.380 4.890 4.527 -0.027 0.000 0.332 275 F C 0.086 175.825 175.800 -0.103 0.000 1.096 275 F CA -0.593 57.345 58.000 -0.102 0.000 1.105 275 F CB 1.411 40.371 39.000 -0.066 0.000 1.189 275 F HN 0.502 nan 8.300 nan 0.000 0.515 276 N N 1.433 120.111 118.700 -0.036 0.000 2.352 276 N HA 0.365 5.090 4.740 -0.025 0.000 0.291 276 N C -1.940 173.374 175.510 -0.326 0.000 1.040 276 N CA -0.631 52.341 53.050 -0.131 0.000 0.864 276 N CB 1.297 39.742 38.487 -0.069 0.000 1.440 276 N HN 0.499 nan 8.380 nan 0.000 0.483 277 W N 2.222 123.313 121.300 -0.349 0.000 2.529 277 W HA 0.477 5.121 4.660 -0.027 0.000 0.321 277 W C -0.920 175.316 176.519 -0.471 0.000 1.047 277 W CA -0.445 56.767 57.345 -0.222 0.000 1.216 277 W CB 0.922 30.321 29.460 -0.102 0.000 1.357 277 W HN 0.399 nan 8.180 nan 0.000 0.489 278 Y N 2.013 122.475 120.300 0.270 0.000 2.406 278 Y HA 0.559 5.094 4.550 -0.025 0.000 0.340 278 Y C -0.337 175.624 175.900 0.101 0.000 0.975 278 Y CA -1.502 56.671 58.100 0.123 0.000 1.056 278 Y CB 1.245 39.731 38.460 0.044 0.000 1.210 278 Y HN -0.050 nan 8.280 nan 0.000 0.448 279 V N 3.037 123.032 119.914 0.136 0.000 2.370 279 V HA 0.225 4.330 4.120 -0.025 0.000 0.283 279 V C -0.480 175.566 176.094 -0.081 0.000 1.023 279 V CA -1.014 61.224 62.300 -0.105 0.000 0.857 279 V CB 1.152 32.894 31.823 -0.135 0.000 0.985 279 V HN 0.860 nan 8.190 nan 0.000 0.443 280 D N 4.623 124.936 120.400 -0.145 0.000 2.704 280 D HA -0.195 4.430 4.640 -0.025 0.000 0.232 280 D C 1.392 177.679 176.300 -0.022 0.000 1.183 280 D CA 1.689 55.639 54.000 -0.083 0.000 0.647 280 D CB -0.986 39.765 40.800 -0.081 0.000 1.013 280 D HN 1.356 nan 8.370 nan 0.000 0.415 281 G N -1.951 106.852 108.800 0.005 0.000 2.189 281 G HA2 -0.330 3.615 3.960 -0.025 0.000 0.267 281 G HA3 -0.330 3.615 3.960 -0.025 0.000 0.267 281 G C 0.420 175.394 174.900 0.123 0.000 0.975 281 G CA 0.424 45.527 45.100 0.006 0.000 0.644 281 G HN 0.674 nan 8.290 nan 0.000 0.537 282 V N 0.925 120.933 119.914 0.156 0.000 2.347 282 V HA 0.448 4.553 4.120 -0.025 0.000 0.280 282 V C 0.591 176.778 176.094 0.155 0.000 1.021 282 V CA -0.764 61.625 62.300 0.149 0.000 0.847 282 V CB 1.663 33.526 31.823 0.067 0.000 0.990 282 V HN 0.444 nan 8.190 nan 0.000 0.444 283 E N 3.727 124.000 120.200 0.121 0.000 2.415 283 E HA 0.291 4.626 4.350 -0.025 0.000 0.263 283 E C -0.341 176.068 176.600 -0.318 0.000 0.995 283 E CA -0.199 56.051 56.400 -0.251 0.000 0.915 283 E CB 0.993 30.509 29.700 -0.306 0.000 0.951 283 E HN 0.668 nan 8.360 nan 0.000 0.449 284 V N 2.326 122.013 119.914 -0.377 0.000 3.019 284 V HA 0.419 4.524 4.120 -0.025 0.000 0.317 284 V C 0.051 175.861 176.094 -0.474 0.000 1.094 284 V CA -0.597 61.510 62.300 -0.321 0.000 1.000 284 V CB 1.913 33.691 31.823 -0.075 0.000 1.060 284 V HN 0.834 nan 8.190 nan 0.000 0.443 285 H N 1.063 120.136 119.070 0.004 0.000 3.078 285 H HA 0.170 4.711 4.556 -0.025 0.000 0.263 285 H C 0.816 176.131 175.328 -0.021 0.000 1.177 285 H CA 0.827 56.878 56.048 0.006 0.000 1.128 285 H CB 0.328 30.093 29.762 0.005 0.000 1.623 285 H HN 0.968 nan 8.280 nan 0.000 0.592 286 N N 0.658 119.367 118.700 0.015 0.000 2.370 286 N HA 0.138 4.864 4.740 -0.025 0.000 0.198 286 N C 0.568 176.000 175.510 -0.130 0.000 1.156 286 N CA 0.022 53.047 53.050 -0.043 0.000 0.839 286 N CB 0.443 38.898 38.487 -0.055 0.000 0.989 286 N HN 0.054 nan 8.380 nan 0.000 0.468 287 A N 0.521 123.233 122.820 -0.180 0.000 2.425 287 A HA 0.374 4.679 4.320 -0.025 0.000 0.249 287 A C -0.144 177.354 177.584 -0.144 0.000 1.084 287 A CA -0.337 51.516 52.037 -0.307 0.000 0.781 287 A CB 0.354 19.048 19.000 -0.511 0.000 1.019 287 A HN 0.258 nan 8.150 nan 0.000 0.490 288 K N 1.535 121.835 120.400 -0.168 0.000 2.263 288 K HA 0.453 4.758 4.320 -0.025 0.000 0.272 288 K C -0.567 175.972 176.600 -0.102 0.000 1.033 288 K CA 0.164 56.390 56.287 -0.101 0.000 0.884 288 K CB 1.445 33.885 32.500 -0.100 0.000 1.107 288 K HN 0.651 nan 8.250 nan 0.000 0.460 289 T N 3.422 117.942 114.554 -0.056 0.000 2.799 289 T HA 0.288 4.623 4.350 -0.025 0.000 0.286 289 T C -0.206 174.488 174.700 -0.010 0.000 0.973 289 T CA -0.737 61.327 62.100 -0.060 0.000 1.035 289 T CB 0.682 69.567 68.868 0.028 0.000 0.932 289 T HN 0.295 nan 8.240 nan 0.000 0.469 290 K N 3.190 123.586 120.400 -0.005 0.000 2.202 290 K HA 0.309 4.614 4.320 -0.025 0.000 0.264 290 K C -2.352 174.275 176.600 0.046 0.000 1.010 290 K CA -1.601 54.696 56.287 0.017 0.000 0.940 290 K CB 0.221 32.732 32.500 0.019 0.000 0.983 290 K HN 0.315 nan 8.250 nan 0.000 0.475 291 P HA 0.016 nan 4.420 nan 0.000 0.271 291 P C -0.856 176.468 177.300 0.039 0.000 1.216 291 P CA -0.270 62.847 63.100 0.030 0.000 0.771 291 P CB 0.411 32.121 31.700 0.017 0.000 0.864 292 R N 1.710 122.222 120.500 0.020 0.000 2.638 292 R HA 0.151 4.476 4.340 -0.025 0.000 0.268 292 R C -0.371 175.994 176.300 0.109 0.000 1.006 292 R CA 0.236 56.358 56.100 0.036 0.000 1.088 292 R CB 0.233 30.456 30.300 -0.128 0.000 0.950 292 R HN 0.449 nan 8.270 nan 0.000 0.419 293 E N 1.648 121.959 120.200 0.185 0.000 2.199 293 E HA 0.064 4.399 4.350 -0.025 0.000 0.265 293 E C -1.157 175.581 176.600 0.231 0.000 0.882 293 E CA -0.725 55.781 56.400 0.178 0.000 0.759 293 E CB 2.014 31.761 29.700 0.078 0.000 1.148 293 E HN 0.593 nan 8.360 nan 0.000 0.412 294 E N 3.048 123.359 120.200 0.185 0.000 2.324 294 E HA -0.020 4.316 4.350 -0.025 0.000 0.271 294 E C -0.345 176.185 176.600 -0.117 0.000 1.028 294 E CA -0.342 56.031 56.400 -0.045 0.000 0.890 294 E CB 0.582 30.217 29.700 -0.108 0.000 1.004 294 E HN 0.263 nan 8.360 nan 0.000 0.431 295 Q N 2.627 122.347 119.800 -0.133 0.000 2.237 295 Q HA 0.052 4.377 4.340 -0.025 0.000 0.219 295 Q C 0.611 176.523 176.000 -0.146 0.000 0.999 295 Q CA 0.047 55.762 55.803 -0.147 0.000 0.959 295 Q CB 0.138 28.851 28.738 -0.042 0.000 1.173 295 Q HN 0.718 nan 8.270 nan 0.000 0.527 296 Y N 0.679 120.972 120.300 -0.011 0.000 2.352 296 Y HA -0.193 4.345 4.550 -0.021 0.000 0.292 296 Y C 1.586 177.476 175.900 -0.018 0.000 1.136 296 Y CA 1.092 59.185 58.100 -0.011 0.000 1.227 296 Y CB 0.002 38.459 38.460 -0.005 0.000 0.991 296 Y HN 0.611 nan 8.280 nan 0.000 0.545 297 N N -1.070 117.698 118.700 0.113 0.000 2.362 297 N HA -0.012 4.713 4.740 -0.025 0.000 0.204 297 N C 0.059 175.558 175.510 -0.018 0.000 1.166 297 N CA 0.683 53.762 53.050 0.048 0.000 0.831 297 N CB -0.151 38.361 38.487 0.042 0.000 1.008 297 N HN 0.032 nan 8.380 nan 0.000 0.472 298 S N -2.458 113.218 115.700 -0.040 0.000 3.361 298 S HA -0.181 4.274 4.470 -0.025 0.000 0.288 298 S C 0.295 174.689 174.600 -0.343 0.000 1.269 298 S CA 1.151 59.296 58.200 -0.093 0.000 0.976 298 S CB -2.611 60.573 63.200 -0.026 0.000 1.162 298 S HN 0.914 nan 8.310 nan 0.000 0.643 299 T N -1.503 112.880 114.554 -0.284 0.000 2.927 299 T HA 0.773 5.108 4.350 -0.025 0.000 0.286 299 T C -0.586 173.937 174.700 -0.294 0.000 1.040 299 T CA -0.729 61.179 62.100 -0.320 0.000 1.010 299 T CB 1.207 69.999 68.868 -0.126 0.000 1.177 299 T HN 0.092 nan 8.240 nan 0.000 0.546 300 Y N -0.124 120.159 120.300 -0.028 0.000 2.420 300 Y HA 0.642 5.159 4.550 -0.056 0.000 0.334 300 Y C 0.740 176.663 175.900 0.037 0.000 1.094 300 Y CA -1.094 57.020 58.100 0.023 0.000 1.126 300 Y CB 1.615 40.101 38.460 0.043 0.000 1.217 300 Y HN 0.642 nan 8.280 nan 0.000 0.462 301 R N 1.922 122.562 120.500 0.233 0.000 2.437 301 R HA 0.783 5.108 4.340 -0.025 0.000 0.310 301 R C -2.070 174.339 176.300 0.182 0.000 0.955 301 R CA -0.563 55.643 56.100 0.177 0.000 0.851 301 R CB 0.990 31.367 30.300 0.129 0.000 1.161 301 R HN 0.565 nan 8.270 nan 0.000 0.446 302 V N 4.680 124.714 119.914 0.199 0.000 2.656 302 V HA 0.532 4.638 4.120 -0.025 0.000 0.307 302 V C -0.762 175.509 176.094 0.295 0.000 1.051 302 V CA -0.811 61.630 62.300 0.236 0.000 0.893 302 V CB 2.047 34.026 31.823 0.260 0.000 0.999 302 V HN 0.492 nan 8.190 nan 0.000 0.426 303 V N 2.442 122.478 119.914 0.204 0.000 2.638 303 V HA 0.669 4.774 4.120 -0.025 0.000 0.306 303 V C -0.284 175.748 176.094 -0.102 0.000 1.052 303 V CA -0.363 61.998 62.300 0.102 0.000 0.885 303 V CB 2.081 33.945 31.823 0.067 0.000 0.999 303 V HN 0.859 nan 8.190 nan 0.000 0.424 304 S N 2.783 118.322 115.700 -0.269 0.000 2.500 304 S HA 0.840 5.295 4.470 -0.025 0.000 0.301 304 S C -1.071 173.499 174.600 -0.049 0.000 1.092 304 S CA -0.427 57.548 58.200 -0.375 0.000 1.030 304 S CB 1.712 64.271 63.200 -1.067 0.000 1.031 304 S HN 0.522 nan 8.310 nan 0.000 0.483 305 V N 5.129 124.949 119.914 -0.156 0.000 2.483 305 V HA 0.554 4.659 4.120 -0.025 0.000 0.297 305 V C -0.832 174.973 176.094 -0.481 0.000 1.027 305 V CA -0.750 61.409 62.300 -0.236 0.000 0.855 305 V CB 1.452 33.170 31.823 -0.176 0.000 0.995 305 V HN 0.770 nan 8.190 nan 0.000 0.424 306 L N 4.694 125.474 121.223 -0.739 0.000 2.287 306 L HA 0.632 4.957 4.340 -0.025 0.000 0.287 306 L C 0.425 176.995 176.870 -0.501 0.000 1.022 306 L CA 0.527 54.872 54.840 -0.826 0.000 0.814 306 L CB 1.815 43.058 42.059 -1.360 0.000 1.217 306 L HN 0.705 nan 8.230 nan 0.000 0.420 307 T N 4.801 119.141 114.554 -0.356 0.000 2.870 307 T HA 0.472 4.807 4.350 -0.025 0.000 0.300 307 T C -0.173 174.383 174.700 -0.240 0.000 0.989 307 T CA -0.067 61.870 62.100 -0.271 0.000 1.139 307 T CB 0.650 69.406 68.868 -0.187 0.000 0.920 307 T HN 0.561 nan 8.240 nan 0.000 0.537 308 V N 2.305 122.062 119.914 -0.262 0.000 2.815 308 V HA 0.666 4.771 4.120 -0.025 0.000 0.314 308 V C -0.349 175.680 176.094 -0.109 0.000 1.064 308 V CA -1.332 60.867 62.300 -0.168 0.000 0.952 308 V CB 1.343 32.955 31.823 -0.352 0.000 1.020 308 V HN 0.744 nan 8.190 nan 0.000 0.439 309 L N 2.917 124.167 121.223 0.046 0.000 2.367 309 L HA 0.387 4.713 4.340 -0.025 0.000 0.275 309 L C 1.498 178.451 176.870 0.138 0.000 1.129 309 L CA -0.305 54.596 54.840 0.101 0.000 0.839 309 L CB 0.607 42.751 42.059 0.142 0.000 1.133 309 L HN 0.840 nan 8.230 nan 0.000 0.453 310 H N 0.709 119.825 119.070 0.076 0.000 2.319 310 H HA -0.223 4.318 4.556 -0.024 0.000 0.297 310 H C 1.802 177.227 175.328 0.162 0.000 1.097 310 H CA 1.698 57.807 56.048 0.102 0.000 1.285 310 H CB 0.030 29.837 29.762 0.076 0.000 1.368 310 H HN 0.539 nan 8.280 nan 0.000 0.495 311 Q N 0.373 120.338 119.800 0.275 0.000 2.230 311 Q HA -0.090 4.235 4.340 -0.025 0.000 0.202 311 Q C 1.192 177.301 176.000 0.182 0.000 0.963 311 Q CA 1.173 57.095 55.803 0.198 0.000 0.866 311 Q CB 0.058 28.880 28.738 0.140 0.000 0.931 311 Q HN 0.436 nan 8.270 nan 0.000 0.452 312 D N -1.018 119.510 120.400 0.213 0.000 2.117 312 D HA -0.167 4.459 4.640 -0.025 0.000 0.198 312 D C 1.322 177.791 176.300 0.281 0.000 0.982 312 D CA 0.758 54.891 54.000 0.221 0.000 0.828 312 D CB -0.485 40.477 40.800 0.271 0.000 0.967 312 D HN 0.413 nan 8.370 nan 0.000 0.464 313 W N 1.459 122.858 121.300 0.166 0.000 2.378 313 W HA -0.114 4.532 4.660 -0.024 0.000 0.313 313 W C 1.705 178.276 176.519 0.086 0.000 1.197 313 W CA 0.730 58.160 57.345 0.142 0.000 1.304 313 W CB -0.383 29.081 29.460 0.005 0.000 1.148 313 W HN -0.041 nan 8.180 nan 0.000 0.494 314 L N 1.202 122.532 121.223 0.179 0.000 2.191 314 L HA -0.226 4.099 4.340 -0.025 0.000 0.212 314 L C 1.505 178.361 176.870 -0.023 0.000 1.103 314 L CA 1.063 55.931 54.840 0.048 0.000 0.769 314 L CB -0.876 41.254 42.059 0.118 0.000 0.908 314 L HN -0.056 nan 8.230 nan 0.000 0.438 315 N N 0.080 118.784 118.700 0.008 0.000 2.383 315 N HA 0.063 4.788 4.740 -0.025 0.000 0.192 315 N C 1.252 176.728 175.510 -0.058 0.000 1.141 315 N CA 0.887 53.934 53.050 -0.006 0.000 0.851 315 N CB 0.744 39.249 38.487 0.029 0.000 0.976 315 N HN 0.348 nan 8.380 nan 0.000 0.465 316 G N 0.505 109.220 108.800 -0.141 0.000 2.141 316 G HA2 -0.287 3.658 3.960 -0.025 0.000 0.242 316 G HA3 -0.287 3.658 3.960 -0.025 0.000 0.242 316 G C 0.050 174.855 174.900 -0.159 0.000 0.982 316 G CA -0.227 44.756 45.100 -0.195 0.000 0.662 316 G HN 0.276 nan 8.290 nan 0.000 0.527 317 K N 0.667 121.003 120.400 -0.107 0.000 2.469 317 K HA 0.233 4.538 4.320 -0.025 0.000 0.274 317 K C 0.364 176.842 176.600 -0.203 0.000 0.983 317 K CA 0.390 56.587 56.287 -0.150 0.000 0.974 317 K CB 0.624 33.022 32.500 -0.170 0.000 0.913 317 K HN 0.492 nan 8.250 nan 0.000 0.493 318 E N 1.814 121.860 120.200 -0.256 0.000 2.191 318 E HA 0.193 4.528 4.350 -0.025 0.000 0.278 318 E C -1.138 175.296 176.600 -0.277 0.000 0.972 318 E CA -0.540 55.775 56.400 -0.141 0.000 0.804 318 E CB 0.911 30.570 29.700 -0.068 0.000 1.110 318 E HN 0.314 nan 8.360 nan 0.000 0.394 319 Y N 1.533 121.951 120.300 0.197 0.000 2.328 319 Y HA 0.296 4.831 4.550 -0.025 0.000 0.337 319 Y C 0.184 176.248 175.900 0.272 0.000 0.966 319 Y CA -0.721 57.556 58.100 0.295 0.000 1.136 319 Y CB 1.494 40.185 38.460 0.386 0.000 1.170 319 Y HN 0.275 nan 8.280 nan 0.000 0.470 320 K N 2.830 123.453 120.400 0.371 0.000 2.244 320 K HA 0.636 4.941 4.320 -0.025 0.000 0.260 320 K C -1.381 175.291 176.600 0.119 0.000 0.951 320 K CA -0.594 55.826 56.287 0.221 0.000 0.826 320 K CB 1.107 33.693 32.500 0.143 0.000 1.108 320 K HN 0.809 nan 8.250 nan 0.000 0.433 321 c N 5.233 123.748 118.600 -0.142 0.000 2.298 321 c HA 0.501 5.056 4.570 -0.025 0.000 0.323 321 c C -0.863 173.082 174.090 -0.241 0.000 1.284 321 c CA -0.689 55.307 56.329 -0.556 0.000 1.577 321 c CB -0.099 42.002 42.510 -0.681 0.000 2.249 321 c HN 0.914 nan 8.230 nan 0.000 0.497 322 K N 5.239 125.530 120.400 -0.181 0.000 2.244 322 K HA 0.733 5.038 4.320 -0.025 0.000 0.260 322 K C -1.520 174.997 176.600 -0.139 0.000 0.951 322 K CA -0.417 55.825 56.287 -0.076 0.000 0.826 322 K CB 1.618 34.166 32.500 0.080 0.000 1.108 322 K HN 0.626 nan 8.250 nan 0.000 0.433 323 V N 2.801 122.611 119.914 -0.173 0.000 2.487 323 V HA 0.331 4.436 4.120 -0.025 0.000 0.298 323 V C -0.778 175.180 176.094 -0.226 0.000 1.028 323 V CA -0.691 61.432 62.300 -0.296 0.000 0.860 323 V CB 1.961 33.607 31.823 -0.294 0.000 0.991 323 V HN 0.821 nan 8.190 nan 0.000 0.427 324 S N 4.826 120.378 115.700 -0.247 0.000 2.503 324 S HA 0.620 5.075 4.470 -0.025 0.000 0.301 324 S C -0.597 173.908 174.600 -0.158 0.000 1.087 324 S CA -0.748 57.356 58.200 -0.159 0.000 1.042 324 S CB 1.406 64.539 63.200 -0.112 0.000 1.043 324 S HN 0.812 nan 8.310 nan 0.000 0.489 325 N N 0.645 119.279 118.700 -0.110 0.000 2.367 325 N HA 0.195 4.920 4.740 -0.025 0.000 0.278 325 N C -0.119 175.356 175.510 -0.058 0.000 1.117 325 N CA -0.452 52.545 53.050 -0.088 0.000 0.867 325 N CB 1.426 39.861 38.487 -0.088 0.000 1.649 325 N HN 0.395 nan 8.380 nan 0.000 0.479 326 K N 0.652 121.026 120.400 -0.043 0.000 2.362 326 K HA 0.018 4.324 4.320 -0.025 0.000 0.200 326 K C 0.722 177.308 176.600 -0.023 0.000 1.046 326 K CA 0.712 56.981 56.287 -0.029 0.000 0.952 326 K CB 0.122 32.610 32.500 -0.020 0.000 0.753 326 K HN 0.454 nan 8.250 nan 0.000 0.466 327 A N 1.423 124.229 122.820 -0.024 0.000 3.282 327 A HA 0.287 4.592 4.320 -0.025 0.000 0.287 327 A C -0.741 176.825 177.584 -0.030 0.000 1.366 327 A CA -0.265 51.760 52.037 -0.020 0.000 1.069 327 A CB 0.011 19.004 19.000 -0.012 0.000 1.109 327 A HN 0.081 nan 8.150 nan 0.000 0.638 328 L N 0.630 121.831 121.223 -0.035 0.000 2.562 328 L HA 0.488 4.813 4.340 -0.025 0.000 0.266 328 L C -1.868 174.979 176.870 -0.039 0.000 0.949 328 L CA -1.084 53.730 54.840 -0.043 0.000 0.879 328 L CB 2.097 44.120 42.059 -0.059 0.000 1.278 328 L HN 0.175 nan 8.230 nan 0.000 0.404 329 P HA 0.152 nan 4.420 nan 0.000 0.217 329 P C -0.180 177.100 177.300 -0.033 0.000 1.154 329 P CA 0.597 63.679 63.100 -0.030 0.000 0.841 329 P CB 0.591 32.275 31.700 -0.026 0.000 0.788 330 A N 0.405 123.201 122.820 -0.040 0.000 2.371 330 A HA 0.670 4.975 4.320 -0.025 0.000 0.311 330 A C -2.802 174.749 177.584 -0.055 0.000 1.068 330 A CA -1.722 50.289 52.037 -0.043 0.000 0.744 330 A CB 0.703 19.678 19.000 -0.041 0.000 1.239 330 A HN -0.064 nan 8.150 nan 0.000 0.435 331 P HA 0.255 nan 4.420 nan 0.000 0.271 331 P C -0.480 176.771 177.300 -0.081 0.000 1.218 331 P CA -0.179 62.876 63.100 -0.075 0.000 0.780 331 P CB 0.362 32.020 31.700 -0.069 0.000 0.901 332 I N 2.365 122.875 120.570 -0.099 0.000 2.416 332 I HA 0.165 4.320 4.170 -0.025 0.000 0.288 332 I C 0.936 176.992 176.117 -0.102 0.000 1.051 332 I CA 0.033 61.270 61.300 -0.104 0.000 1.375 332 I CB -0.165 37.759 38.000 -0.126 0.000 1.407 332 I HN 0.369 nan 8.210 nan 0.000 0.516 333 E N 5.982 126.127 120.200 -0.090 0.000 2.179 333 E HA 0.452 4.787 4.350 -0.025 0.000 0.275 333 E C -0.660 175.894 176.600 -0.077 0.000 0.945 333 E CA -0.934 55.415 56.400 -0.084 0.000 0.792 333 E CB 2.104 31.752 29.700 -0.085 0.000 1.125 333 E HN 0.260 nan 8.360 nan 0.000 0.397 334 K N 1.590 121.950 120.400 -0.066 0.000 2.422 334 K HA 0.503 4.809 4.320 -0.025 0.000 0.251 334 K C -1.001 175.605 176.600 0.008 0.000 0.933 334 K CA -0.670 55.593 56.287 -0.039 0.000 0.798 334 K CB 2.330 34.800 32.500 -0.050 0.000 1.238 334 K HN 0.431 nan 8.250 nan 0.000 0.428 335 T N 2.223 116.796 114.554 0.032 0.000 2.881 335 T HA 0.598 4.933 4.350 -0.025 0.000 0.290 335 T C -0.455 174.313 174.700 0.113 0.000 1.000 335 T CA -0.560 61.587 62.100 0.079 0.000 0.978 335 T CB 1.353 70.243 68.868 0.038 0.000 0.997 335 T HN 0.463 nan 8.240 nan 0.000 0.443 336 I N 2.549 123.240 120.570 0.203 0.000 2.730 336 I HA 0.737 4.892 4.170 -0.025 0.000 0.298 336 I C -0.727 175.558 176.117 0.281 0.000 1.089 336 I CA -0.283 61.164 61.300 0.245 0.000 1.041 336 I CB 1.883 40.069 38.000 0.310 0.000 1.235 336 I HN 0.878 nan 8.210 nan 0.000 0.423 337 S N 4.971 120.740 115.700 0.115 0.000 2.611 337 S HA 0.412 4.868 4.470 -0.025 0.000 0.268 337 S C -1.024 173.290 174.600 -0.476 0.000 1.156 337 S CA -0.999 57.047 58.200 -0.257 0.000 0.817 337 S CB 1.551 64.642 63.200 -0.182 0.000 1.122 337 S HN 0.681 nan 8.310 nan 0.000 0.466 338 K N 0.575 120.387 120.400 -0.979 0.000 2.380 338 K HA 0.473 4.778 4.320 -0.025 0.000 0.267 338 K C 0.475 176.944 176.600 -0.219 0.000 0.990 338 K CA 0.150 56.079 56.287 -0.596 0.000 0.946 338 K CB 0.211 32.283 32.500 -0.712 0.000 0.937 338 K HN 0.905 nan 8.250 nan 0.000 0.491 339 A N 3.797 126.564 122.820 -0.089 0.000 2.546 339 A HA 0.036 4.342 4.320 -0.025 0.000 0.243 339 A C -0.370 177.221 177.584 0.013 0.000 1.063 339 A CA 0.250 52.270 52.037 -0.028 0.000 0.757 339 A CB 0.026 18.988 19.000 -0.063 0.000 0.991 339 A HN 0.743 nan 8.150 nan 0.000 0.503 340 K N 0.933 121.372 120.400 0.065 0.000 2.120 340 K HA 0.581 4.886 4.320 -0.025 0.000 0.245 340 K C 0.562 177.322 176.600 0.266 0.000 1.024 340 K CA 0.936 57.286 56.287 0.105 0.000 0.906 340 K CB 0.692 33.227 32.500 0.060 0.000 1.051 340 K HN 1.553 nan 8.250 nan 0.000 0.491 341 G N 0.401 109.323 108.800 0.203 0.000 2.525 341 G HA2 -0.118 3.827 3.960 -0.025 0.000 0.685 341 G HA3 -0.118 3.827 3.960 -0.025 0.000 0.685 341 G C -1.421 173.577 174.900 0.162 0.000 1.285 341 G CA -1.054 44.138 45.100 0.155 0.000 0.849 341 G HN 0.302 nan 8.290 nan 0.000 0.653 342 Q N 0.545 120.344 119.800 -0.003 0.000 2.274 342 Q HA 0.230 4.555 4.340 -0.025 0.000 0.280 342 Q C -2.025 174.081 176.000 0.177 0.000 1.047 342 Q CA -0.670 55.165 55.803 0.054 0.000 0.907 342 Q CB 0.886 29.618 28.738 -0.009 0.000 1.171 342 Q HN 0.331 nan 8.270 nan 0.000 0.381 343 P HA 0.206 nan 4.420 nan 0.000 0.276 343 P C -0.751 176.703 177.300 0.256 0.000 1.230 343 P CA -0.049 63.242 63.100 0.318 0.000 0.776 343 P CB 0.743 32.592 31.700 0.248 0.000 0.888 344 R N 1.066 121.755 120.500 0.315 0.000 2.670 344 R HA 0.367 4.692 4.340 -0.025 0.000 0.289 344 R C -0.081 176.333 176.300 0.191 0.000 0.965 344 R CA -0.845 55.383 56.100 0.213 0.000 0.899 344 R CB 1.706 32.117 30.300 0.185 0.000 1.173 344 R HN 0.452 nan 8.270 nan 0.000 0.456 345 E N 3.839 124.109 120.200 0.117 0.000 2.313 345 E HA 0.213 4.548 4.350 -0.025 0.000 0.276 345 E C -2.118 174.475 176.600 -0.012 0.000 1.031 345 E CA -2.033 54.396 56.400 0.049 0.000 0.857 345 E CB 0.842 30.578 29.700 0.059 0.000 1.040 345 E HN 0.190 nan 8.360 nan 0.000 0.408 346 P HA 0.053 nan 4.420 nan 0.000 0.275 346 P C -1.238 175.982 177.300 -0.134 0.000 1.228 346 P CA -0.131 62.899 63.100 -0.118 0.000 0.786 346 P CB 0.643 32.134 31.700 -0.348 0.000 0.927 347 Q N 1.067 120.782 119.800 -0.141 0.000 2.322 347 Q HA 0.448 4.774 4.340 -0.025 0.000 0.265 347 Q C -0.811 174.848 176.000 -0.568 0.000 0.985 347 Q CA -0.758 54.847 55.803 -0.330 0.000 0.849 347 Q CB 1.913 30.529 28.738 -0.202 0.000 1.274 347 Q HN 0.174 nan 8.270 nan 0.000 0.449 348 V N 3.453 122.936 119.914 -0.718 0.000 2.417 348 V HA 0.457 4.562 4.120 -0.025 0.000 0.291 348 V C -1.169 174.492 176.094 -0.722 0.000 1.024 348 V CA -0.730 61.221 62.300 -0.583 0.000 0.861 348 V CB 0.796 32.388 31.823 -0.385 0.000 0.985 348 V HN 0.576 nan 8.190 nan 0.000 0.436 349 Y N 1.731 121.989 120.300 -0.070 0.000 2.329 349 Y HA 0.506 5.042 4.550 -0.025 0.000 0.328 349 Y C 0.594 176.496 175.900 0.003 0.000 0.992 349 Y CA -1.057 57.027 58.100 -0.027 0.000 1.151 349 Y CB 2.005 40.457 38.460 -0.013 0.000 1.150 349 Y HN 0.710 nan 8.280 nan 0.000 0.450 350 T N 2.419 117.077 114.554 0.173 0.000 2.780 350 T HA 0.728 5.063 4.350 -0.025 0.000 0.294 350 T C -0.528 174.296 174.700 0.207 0.000 0.949 350 T CA -0.605 61.611 62.100 0.193 0.000 1.074 350 T CB 0.301 69.288 68.868 0.199 0.000 0.910 350 T HN 0.496 nan 8.240 nan 0.000 0.501 351 L N 5.221 126.564 121.223 0.200 0.000 2.333 351 L HA 0.509 4.834 4.340 -0.025 0.000 0.280 351 L C -2.102 174.815 176.870 0.080 0.000 1.004 351 L CA -2.638 52.287 54.840 0.142 0.000 0.820 351 L CB 1.865 44.005 42.059 0.135 0.000 1.247 351 L HN 0.461 nan 8.230 nan 0.000 0.416 352 P HA 0.196 nan 4.420 nan 0.000 0.274 352 P C -2.638 174.567 177.300 -0.159 0.000 1.260 352 P CA -1.298 61.776 63.100 -0.044 0.000 0.793 352 P CB -0.546 31.279 31.700 0.209 0.000 1.048 353 P HA 0.026 nan 4.420 nan 0.000 0.275 353 P C 0.095 177.333 177.300 -0.104 0.000 1.228 353 P CA 0.057 62.991 63.100 -0.276 0.000 0.786 353 P CB 0.261 31.693 31.700 -0.448 0.000 0.927 354 S N 2.446 118.101 115.700 -0.074 0.000 2.549 354 S HA -0.018 4.437 4.470 -0.025 0.000 0.286 354 S C 1.626 176.221 174.600 -0.008 0.000 1.314 354 S CA -0.329 57.855 58.200 -0.027 0.000 1.062 354 S CB -0.071 63.110 63.200 -0.031 0.000 0.865 354 S HN 0.499 nan 8.310 nan 0.000 0.498 355 R N 2.565 123.078 120.500 0.021 0.000 2.140 355 R HA -0.188 4.137 4.340 -0.025 0.000 0.250 355 R C 0.870 177.180 176.300 0.017 0.000 1.150 355 R CA 2.449 58.569 56.100 0.033 0.000 0.966 355 R CB -0.574 29.746 30.300 0.034 0.000 0.869 355 R HN 0.766 nan 8.270 nan 0.000 0.445 356 D N -0.173 120.228 120.400 0.003 0.000 2.263 356 D HA -0.163 4.462 4.640 -0.025 0.000 0.208 356 D C 1.435 177.727 176.300 -0.012 0.000 0.971 356 D CA 0.949 54.947 54.000 -0.004 0.000 0.867 356 D CB -0.107 40.687 40.800 -0.010 0.000 0.929 356 D HN 0.508 nan 8.370 nan 0.000 0.492 357 E N 0.058 120.244 120.200 -0.023 0.000 2.481 357 E HA -0.044 4.291 4.350 -0.025 0.000 0.195 357 E C 1.578 178.163 176.600 -0.025 0.000 1.047 357 E CA -0.121 56.255 56.400 -0.039 0.000 0.867 357 E CB 0.208 29.862 29.700 -0.077 0.000 0.858 357 E HN 0.039 nan 8.360 nan 0.000 0.513 358 L N 0.786 122.011 121.223 0.003 0.000 2.362 358 L HA -0.078 4.247 4.340 -0.025 0.000 0.219 358 L C 1.850 178.734 176.870 0.023 0.000 1.134 358 L CA 1.375 56.234 54.840 0.031 0.000 0.807 358 L CB -1.106 40.990 42.059 0.062 0.000 0.927 358 L HN 0.180 nan 8.230 nan 0.000 0.447 359 T N -1.086 113.474 114.554 0.010 0.000 3.118 359 T HA -0.013 4.322 4.350 -0.025 0.000 0.260 359 T C 1.031 175.732 174.700 0.001 0.000 1.139 359 T CA 0.419 62.523 62.100 0.007 0.000 1.085 359 T CB 0.153 69.023 68.868 0.003 0.000 0.934 359 T HN 0.150 nan 8.240 nan 0.000 0.518 360 K N 1.591 121.987 120.400 -0.006 0.000 2.090 360 K HA 0.349 4.655 4.320 -0.025 0.000 0.249 360 K C 0.676 177.271 176.600 -0.007 0.000 0.995 360 K CA -0.406 55.874 56.287 -0.013 0.000 0.914 360 K CB 0.689 33.172 32.500 -0.029 0.000 1.057 360 K HN 0.056 nan 8.250 nan 0.000 0.462 361 N N 0.158 118.853 118.700 -0.009 0.000 2.416 361 N HA -0.078 4.648 4.740 -0.025 0.000 0.177 361 N C -0.231 175.273 175.510 -0.010 0.000 1.036 361 N CA 0.621 53.669 53.050 -0.002 0.000 0.901 361 N CB 0.362 38.848 38.487 -0.002 0.000 0.976 361 N HN 0.340 nan 8.380 nan 0.000 0.444 362 Q N 0.830 120.611 119.800 -0.032 0.000 2.375 362 Q HA 0.499 4.824 4.340 -0.025 0.000 0.271 362 Q C -0.931 175.012 176.000 -0.096 0.000 1.074 362 Q CA -0.837 54.931 55.803 -0.059 0.000 0.808 362 Q CB 3.050 31.750 28.738 -0.063 0.000 1.327 362 Q HN -0.026 nan 8.270 nan 0.000 0.441 363 V N -1.667 118.154 119.914 -0.155 0.000 3.103 363 V HA 0.756 4.862 4.120 -0.025 0.000 0.318 363 V C -0.454 175.452 176.094 -0.315 0.000 1.114 363 V CA -0.721 61.437 62.300 -0.236 0.000 1.020 363 V CB 2.131 33.762 31.823 -0.320 0.000 1.085 363 V HN 0.688 nan 8.190 nan 0.000 0.446 364 S N 2.701 118.198 115.700 -0.338 0.000 2.530 364 S HA 0.676 5.131 4.470 -0.025 0.000 0.322 364 S C -0.521 173.825 174.600 -0.424 0.000 1.085 364 S CA -0.491 57.510 58.200 -0.331 0.000 1.096 364 S CB 0.709 63.785 63.200 -0.207 0.000 0.988 364 S HN 0.660 nan 8.310 nan 0.000 0.466 365 L N 3.283 124.183 121.223 -0.538 0.000 2.275 365 L HA 0.493 4.819 4.340 -0.025 0.000 0.288 365 L C 0.153 176.885 176.870 -0.230 0.000 1.046 365 L CA -0.396 54.133 54.840 -0.518 0.000 0.805 365 L CB 1.100 42.666 42.059 -0.822 0.000 1.193 365 L HN 0.460 nan 8.230 nan 0.000 0.426 366 T N 1.543 116.129 114.554 0.054 0.000 2.823 366 T HA 0.256 4.591 4.350 -0.025 0.000 0.279 366 T C -0.698 174.255 174.700 0.422 0.000 0.998 366 T CA -0.339 61.917 62.100 0.260 0.000 0.994 366 T CB 1.652 70.643 68.868 0.206 0.000 0.960 366 T HN 0.621 nan 8.240 nan 0.000 0.448 367 c N 5.464 124.330 118.600 0.442 0.000 2.291 367 c HA 0.652 5.207 4.570 -0.025 0.000 0.322 367 c C -0.370 173.786 174.090 0.110 0.000 1.205 367 c CA -0.955 55.490 56.329 0.194 0.000 1.495 367 c CB -1.310 41.151 42.510 -0.082 0.000 2.127 367 c HN 0.814 nan 8.230 nan 0.000 0.452 368 L N 8.024 129.276 121.223 0.050 0.000 2.278 368 L HA 0.615 4.941 4.340 -0.025 0.000 0.287 368 L C -0.504 176.313 176.870 -0.089 0.000 1.072 368 L CA 0.404 55.147 54.840 -0.162 0.000 0.819 368 L CB 1.029 43.021 42.059 -0.112 0.000 1.176 368 L HN 0.497 nan 8.230 nan 0.000 0.435 369 V N 6.463 126.327 119.914 -0.083 0.000 2.357 369 V HA 0.569 4.674 4.120 -0.025 0.000 0.284 369 V C -0.094 176.131 176.094 0.219 0.000 1.018 369 V CA -0.631 61.644 62.300 -0.041 0.000 0.841 369 V CB 1.098 32.829 31.823 -0.152 0.000 0.991 369 V HN 0.880 nan 8.190 nan 0.000 0.437 370 K N 2.413 122.946 120.400 0.221 0.000 2.466 370 K HA 0.852 5.157 4.320 -0.025 0.000 0.260 370 K C 0.563 177.342 176.600 0.298 0.000 1.011 370 K CA -0.340 56.142 56.287 0.324 0.000 0.871 370 K CB 1.993 34.600 32.500 0.179 0.000 1.404 370 K HN 0.909 nan 8.250 nan 0.000 0.450 371 G N 0.392 109.313 108.800 0.201 0.000 2.153 371 G HA2 -0.266 3.680 3.960 -0.025 0.000 0.252 371 G HA3 -0.266 3.680 3.960 -0.025 0.000 0.252 371 G C -0.327 174.673 174.900 0.166 0.000 0.994 371 G CA 0.724 45.903 45.100 0.131 0.000 0.698 371 G HN 0.684 nan 8.290 nan 0.000 0.521 372 F N -1.251 118.748 119.950 0.082 0.000 2.432 372 F HA 0.869 5.381 4.527 -0.025 0.000 0.329 372 F C -0.272 175.708 175.800 0.301 0.000 1.076 372 F CA -2.298 55.714 58.000 0.021 0.000 1.018 372 F CB 1.292 40.109 39.000 -0.305 0.000 1.201 372 F HN 0.143 nan 8.300 nan 0.000 0.489 373 Y N 2.998 123.511 120.300 0.355 0.000 2.480 373 Y HA 0.440 4.976 4.550 -0.024 0.000 0.329 373 Y C -2.826 173.335 175.900 0.435 0.000 1.127 373 Y CA -2.212 56.118 58.100 0.383 0.000 1.037 373 Y CB 2.372 40.979 38.460 0.246 0.000 1.320 373 Y HN 0.519 nan 8.280 nan 0.000 0.446 374 P HA 0.094 nan 4.420 nan 0.000 0.286 374 P C 0.290 177.423 177.300 -0.277 0.000 1.293 374 P CA 0.247 62.843 63.100 -0.840 0.000 0.770 374 P CB 0.935 32.294 31.700 -0.568 0.000 1.206 375 S N -2.409 112.933 115.700 -0.596 0.000 2.481 375 S HA -0.043 4.412 4.470 -0.025 0.000 0.231 375 S C 0.478 175.018 174.600 -0.100 0.000 0.996 375 S CA 0.297 58.133 58.200 -0.608 0.000 0.942 375 S CB -0.898 61.579 63.200 -1.204 0.000 0.768 375 S HN 0.346 nan 8.310 nan 0.000 0.520 376 D N 1.759 122.094 120.400 -0.109 0.000 2.401 376 D HA 0.409 5.034 4.640 -0.025 0.000 0.254 376 D C -0.298 175.976 176.300 -0.043 0.000 1.192 376 D CA 0.500 54.461 54.000 -0.065 0.000 0.885 376 D CB 0.885 41.648 40.800 -0.061 0.000 1.147 376 D HN 0.389 nan 8.370 nan 0.000 0.478 377 I N 0.128 120.677 120.570 -0.035 0.000 2.947 377 I HA 0.447 4.603 4.170 -0.025 0.000 0.301 377 I C -1.869 174.207 176.117 -0.069 0.000 1.453 377 I CA -0.626 60.636 61.300 -0.063 0.000 0.984 377 I CB 1.928 39.822 38.000 -0.176 0.000 1.333 377 I HN 0.381 nan 8.210 nan 0.000 0.475 378 A N 5.546 128.319 122.820 -0.078 0.000 2.359 378 A HA 0.814 5.119 4.320 -0.025 0.000 0.303 378 A C -1.815 175.715 177.584 -0.090 0.000 1.066 378 A CA -0.435 51.573 52.037 -0.048 0.000 0.730 378 A CB 1.708 20.700 19.000 -0.013 0.000 1.211 378 A HN 0.371 nan 8.150 nan 0.000 0.439 379 V N 2.681 122.550 119.914 -0.076 0.000 2.525 379 V HA 0.546 4.651 4.120 -0.025 0.000 0.299 379 V C -0.443 175.582 176.094 -0.115 0.000 1.034 379 V CA -0.395 61.812 62.300 -0.156 0.000 0.863 379 V CB 1.514 33.234 31.823 -0.172 0.000 0.999 379 V HN 1.014 nan 8.190 nan 0.000 0.423 380 E N 2.643 122.709 120.200 -0.223 0.000 2.393 380 E HA 0.517 4.853 4.350 -0.025 0.000 0.273 380 E C -1.778 174.588 176.600 -0.390 0.000 0.918 380 E CA -0.727 55.578 56.400 -0.158 0.000 0.773 380 E CB 2.860 32.602 29.700 0.070 0.000 1.275 380 E HN 0.577 nan 8.360 nan 0.000 0.451 381 W N 1.256 122.300 121.300 -0.426 0.000 2.689 381 W HA 0.347 4.992 4.660 -0.025 0.000 0.340 381 W C -0.122 176.411 176.519 0.024 0.000 1.060 381 W CA -0.103 57.087 57.345 -0.259 0.000 1.218 381 W CB 1.671 30.853 29.460 -0.463 0.000 1.410 381 W HN 0.492 nan 8.180 nan 0.000 0.528 382 E N 0.567 121.009 120.200 0.404 0.000 2.447 382 E HA 0.708 5.044 4.350 -0.025 0.000 0.279 382 E C -1.533 175.246 176.600 0.298 0.000 1.053 382 E CA -1.281 55.309 56.400 0.316 0.000 0.840 382 E CB 2.013 31.830 29.700 0.196 0.000 1.409 382 E HN 0.087 nan 8.360 nan 0.000 0.461 383 S N 0.258 116.053 115.700 0.159 0.000 2.546 383 S HA 0.416 4.871 4.470 -0.025 0.000 0.272 383 S C -0.814 173.772 174.600 -0.023 0.000 1.140 383 S CA -0.355 57.832 58.200 -0.022 0.000 0.920 383 S CB 0.670 63.716 63.200 -0.257 0.000 1.083 383 S HN 0.769 nan 8.310 nan 0.000 0.476 384 N N 2.397 121.068 118.700 -0.050 0.000 2.727 384 N HA -0.176 4.549 4.740 -0.025 0.000 0.249 384 N C 0.707 176.224 175.510 0.011 0.000 1.048 384 N CA 1.790 54.826 53.050 -0.024 0.000 0.714 384 N CB -1.117 37.349 38.487 -0.036 0.000 0.959 384 N HN 1.622 nan 8.380 nan 0.000 0.544 385 G N -1.353 107.466 108.800 0.031 0.000 2.179 385 G HA2 -0.345 3.600 3.960 -0.025 0.000 0.257 385 G HA3 -0.345 3.600 3.960 -0.025 0.000 0.257 385 G C -0.234 174.700 174.900 0.056 0.000 1.010 385 G CA 0.788 45.915 45.100 0.045 0.000 0.736 385 G HN 0.575 nan 8.290 nan 0.000 0.513 386 Q N -0.450 119.393 119.800 0.072 0.000 2.356 386 Q HA 0.418 4.743 4.340 -0.025 0.000 0.270 386 Q C -2.804 173.276 176.000 0.133 0.000 1.058 386 Q CA -2.183 53.671 55.803 0.085 0.000 0.802 386 Q CB 2.742 31.518 28.738 0.064 0.000 1.303 386 Q HN 0.093 nan 8.270 nan 0.000 0.444 387 P HA -0.036 nan 4.420 nan 0.000 0.268 387 P C -0.636 176.809 177.300 0.241 0.000 1.204 387 P CA 0.176 63.404 63.100 0.213 0.000 0.768 387 P CB 0.620 32.429 31.700 0.182 0.000 0.842 388 E N 2.478 122.891 120.200 0.355 0.000 2.331 388 E HA 0.055 4.390 4.350 -0.025 0.000 0.272 388 E C 0.933 177.705 176.600 0.287 0.000 1.036 388 E CA -0.265 56.335 56.400 0.332 0.000 0.864 388 E CB 0.829 30.756 29.700 0.378 0.000 1.035 388 E HN 0.341 nan 8.360 nan 0.000 0.408 389 N N 2.204 120.999 118.700 0.158 0.000 2.081 389 N HA -0.146 4.580 4.740 -0.025 0.000 0.191 389 N C 0.320 175.833 175.510 0.004 0.000 1.053 389 N CA 0.945 54.030 53.050 0.059 0.000 0.846 389 N CB -0.078 38.431 38.487 0.037 0.000 1.032 389 N HN 0.263 nan 8.380 nan 0.000 0.431 390 N N 0.435 119.149 118.700 0.024 0.000 2.663 390 N HA 0.063 4.788 4.740 -0.025 0.000 0.250 390 N C -1.482 174.053 175.510 0.042 0.000 1.129 390 N CA -0.149 52.891 53.050 -0.016 0.000 0.995 390 N CB -0.806 37.664 38.487 -0.028 0.000 1.324 390 N HN 0.330 nan 8.380 nan 0.000 0.512 391 Y N -0.030 120.256 120.300 -0.024 0.000 2.638 391 Y HA 0.713 5.248 4.550 -0.024 0.000 0.339 391 Y C -1.181 174.744 175.900 0.043 0.000 1.084 391 Y CA -1.139 56.954 58.100 -0.012 0.000 1.068 391 Y CB 1.399 39.873 38.460 0.022 0.000 1.294 391 Y HN -0.117 nan 8.280 nan 0.000 0.480 392 K N 1.433 122.023 120.400 0.316 0.000 2.525 392 K HA 0.718 5.023 4.320 -0.025 0.000 0.254 392 K C -1.390 175.386 176.600 0.293 0.000 0.934 392 K CA -0.777 55.644 56.287 0.222 0.000 0.802 392 K CB 2.600 35.159 32.500 0.099 0.000 1.295 392 K HN 1.008 nan 8.250 nan 0.000 0.433 393 A N 1.309 124.289 122.820 0.267 0.000 2.293 393 A HA 0.575 4.880 4.320 -0.025 0.000 0.302 393 A C 0.357 178.035 177.584 0.157 0.000 1.119 393 A CA -0.358 51.813 52.037 0.222 0.000 0.823 393 A CB 0.483 19.601 19.000 0.197 0.000 1.097 393 A HN 0.731 nan 8.150 nan 0.000 0.491 394 T N 0.078 114.730 114.554 0.164 0.000 2.868 394 T HA 0.552 4.887 4.350 -0.025 0.000 0.292 394 T C -2.391 172.364 174.700 0.091 0.000 1.028 394 T CA -1.316 60.857 62.100 0.123 0.000 1.059 394 T CB 0.226 69.183 68.868 0.148 0.000 0.991 394 T HN 0.395 nan 8.240 nan 0.000 0.531 395 P HA 0.275 nan 4.420 nan 0.000 0.270 395 P C -2.511 174.802 177.300 0.021 0.000 1.223 395 P CA -1.212 61.911 63.100 0.038 0.000 0.785 395 P CB -0.731 30.984 31.700 0.026 0.000 0.923 396 P HA 0.087 nan 4.420 nan 0.000 0.269 396 P C -0.898 176.425 177.300 0.039 0.000 1.209 396 P CA 0.269 63.392 63.100 0.039 0.000 0.776 396 P CB 0.384 32.058 31.700 -0.044 0.000 0.876 397 V N 3.230 123.075 119.914 -0.115 0.000 2.656 397 V HA 0.219 4.324 4.120 -0.025 0.000 0.307 397 V C 0.041 176.033 176.094 -0.169 0.000 1.051 397 V CA -1.030 61.149 62.300 -0.202 0.000 0.893 397 V CB 1.938 33.385 31.823 -0.626 0.000 0.999 397 V HN 0.366 nan 8.190 nan 0.000 0.426 398 L N 3.875 124.980 121.223 -0.196 0.000 2.477 398 L HA 0.315 4.640 4.340 -0.025 0.000 0.272 398 L C 0.199 176.987 176.870 -0.136 0.000 1.157 398 L CA 0.845 55.418 54.840 -0.445 0.000 0.889 398 L CB 0.158 42.010 42.059 -0.345 0.000 1.158 398 L HN 0.696 nan 8.230 nan 0.000 0.473 399 D N 1.120 121.458 120.400 -0.103 0.000 2.432 399 D HA 0.203 4.828 4.640 -0.025 0.000 0.258 399 D C 1.028 177.314 176.300 -0.024 0.000 1.146 399 D CA 0.313 54.358 54.000 0.075 0.000 1.015 399 D CB 1.757 42.636 40.800 0.132 0.000 1.107 399 D HN 0.641 nan 8.370 nan 0.000 0.529 400 S N 0.073 115.769 115.700 -0.007 0.000 2.419 400 S HA -0.202 4.254 4.470 -0.025 0.000 0.233 400 S C 1.047 175.621 174.600 -0.043 0.000 1.016 400 S CA 1.059 59.244 58.200 -0.025 0.000 0.974 400 S CB -0.195 62.995 63.200 -0.017 0.000 0.786 400 S HN 0.613 nan 8.310 nan 0.000 0.492 401 D N 0.764 121.137 120.400 -0.046 0.000 2.349 401 D HA 0.216 4.841 4.640 -0.025 0.000 0.224 401 D C 1.375 177.627 176.300 -0.081 0.000 1.029 401 D CA 0.602 54.572 54.000 -0.051 0.000 0.879 401 D CB -0.711 40.068 40.800 -0.034 0.000 0.906 401 D HN 0.548 nan 8.370 nan 0.000 0.528 402 G N 0.099 108.829 108.800 -0.116 0.000 2.176 402 G HA2 -0.288 3.657 3.960 -0.025 0.000 0.253 402 G HA3 -0.288 3.657 3.960 -0.025 0.000 0.253 402 G C 0.416 175.196 174.900 -0.201 0.000 0.979 402 G CA 0.573 45.572 45.100 -0.169 0.000 0.641 402 G HN 0.847 nan 8.290 nan 0.000 0.530 403 S N -0.683 114.927 115.700 -0.150 0.000 2.707 403 S HA 0.848 5.303 4.470 -0.025 0.000 0.276 403 S C -0.122 174.298 174.600 -0.300 0.000 1.179 403 S CA -0.765 57.382 58.200 -0.089 0.000 0.992 403 S CB 1.616 64.818 63.200 0.003 0.000 1.030 403 S HN 0.415 nan 8.310 nan 0.000 0.554 404 F N 0.700 120.460 119.950 -0.318 0.000 2.483 404 F HA 0.713 5.225 4.527 -0.024 0.000 0.329 404 F C -0.042 175.424 175.800 -0.556 0.000 1.064 404 F CA -0.950 56.715 58.000 -0.559 0.000 0.986 404 F CB 1.673 40.107 39.000 -0.943 0.000 1.218 404 F HN 0.740 nan 8.300 nan 0.000 0.484 405 F N 1.697 121.580 119.950 -0.112 0.000 2.629 405 F HA 0.905 5.417 4.527 -0.024 0.000 0.316 405 F C -1.887 174.062 175.800 0.248 0.000 1.081 405 F CA -1.478 56.587 58.000 0.108 0.000 0.954 405 F CB 1.554 40.581 39.000 0.046 0.000 1.337 405 F HN 0.388 nan 8.300 nan 0.000 0.474 406 L N 0.091 121.531 121.223 0.361 0.000 2.720 406 L HA 0.707 5.033 4.340 -0.025 0.000 0.261 406 L C -2.391 174.597 176.870 0.196 0.000 1.046 406 L CA -1.411 53.558 54.840 0.216 0.000 0.886 406 L CB 1.589 43.771 42.059 0.206 0.000 1.493 406 L HN 0.758 nan 8.230 nan 0.000 0.407 407 Y N -0.331 120.108 120.300 0.233 0.000 2.446 407 Y HA 0.766 5.301 4.550 -0.025 0.000 0.345 407 Y C 0.021 176.026 175.900 0.175 0.000 0.984 407 Y CA -0.363 57.864 58.100 0.212 0.000 1.058 407 Y CB 2.514 41.102 38.460 0.215 0.000 1.220 407 Y HN 0.798 nan 8.280 nan 0.000 0.455 408 S N 3.302 119.211 115.700 0.348 0.000 2.519 408 S HA 0.448 4.903 4.470 -0.025 0.000 0.309 408 S C -1.211 173.639 174.600 0.418 0.000 1.100 408 S CA -0.830 57.579 58.200 0.348 0.000 1.059 408 S CB 0.558 63.917 63.200 0.265 0.000 1.008 408 S HN 0.632 nan 8.310 nan 0.000 0.478 409 K N 4.346 124.921 120.400 0.291 0.000 2.265 409 K HA 0.528 4.834 4.320 -0.025 0.000 0.267 409 K C -1.338 175.243 176.600 -0.031 0.000 0.994 409 K CA -0.791 55.566 56.287 0.117 0.000 0.860 409 K CB 0.932 33.469 32.500 0.061 0.000 1.099 409 K HN 0.542 nan 8.250 nan 0.000 0.448 410 L N 3.681 124.655 121.223 -0.415 0.000 2.307 410 L HA 0.427 4.752 4.340 -0.025 0.000 0.284 410 L C -0.983 175.598 176.870 -0.481 0.000 1.023 410 L CA 0.237 54.686 54.840 -0.650 0.000 0.810 410 L CB 1.873 42.959 42.059 -1.621 0.000 1.231 410 L HN 0.582 nan 8.230 nan 0.000 0.423 411 T N 5.328 119.706 114.554 -0.293 0.000 2.771 411 T HA 0.663 4.998 4.350 -0.025 0.000 0.281 411 T C -0.561 173.999 174.700 -0.234 0.000 0.982 411 T CA -0.340 61.614 62.100 -0.243 0.000 0.978 411 T CB 1.083 69.870 68.868 -0.136 0.000 0.930 411 T HN 0.607 nan 8.240 nan 0.000 0.447 412 V N 0.064 119.820 119.914 -0.263 0.000 3.007 412 V HA 0.645 4.750 4.120 -0.025 0.000 0.311 412 V C -0.853 175.186 176.094 -0.092 0.000 1.120 412 V CA -1.395 60.798 62.300 -0.179 0.000 0.980 412 V CB 1.921 33.565 31.823 -0.298 0.000 1.033 412 V HN 0.577 nan 8.190 nan 0.000 0.429 413 D N 2.209 122.604 120.400 -0.008 0.000 2.488 413 D HA 0.084 4.709 4.640 -0.025 0.000 0.238 413 D C 1.040 177.377 176.300 0.061 0.000 1.138 413 D CA 0.602 54.616 54.000 0.024 0.000 0.873 413 D CB 1.328 42.158 40.800 0.050 0.000 1.183 413 D HN 0.885 nan 8.370 nan 0.000 0.458 414 K N 1.598 122.031 120.400 0.055 0.000 2.074 414 K HA -0.249 4.056 4.320 -0.025 0.000 0.209 414 K C 1.732 178.432 176.600 0.166 0.000 1.048 414 K CA 1.825 58.179 56.287 0.112 0.000 0.926 414 K CB 0.002 32.548 32.500 0.077 0.000 0.713 414 K HN 0.435 nan 8.250 nan 0.000 0.444 415 S N 0.487 116.256 115.700 0.115 0.000 2.356 415 S HA -0.174 4.281 4.470 -0.025 0.000 0.223 415 S C 1.997 176.678 174.600 0.135 0.000 1.032 415 S CA 1.024 59.286 58.200 0.103 0.000 1.005 415 S CB -0.452 62.790 63.200 0.070 0.000 0.867 415 S HN 0.391 nan 8.310 nan 0.000 0.449 416 R N -0.053 120.550 120.500 0.172 0.000 2.091 416 R HA -0.086 4.240 4.340 -0.025 0.000 0.238 416 R C 2.239 178.743 176.300 0.340 0.000 1.136 416 R CA 1.711 57.952 56.100 0.236 0.000 0.959 416 R CB -0.519 29.957 30.300 0.295 0.000 0.856 416 R HN 0.709 nan 8.270 nan 0.000 0.437 417 W N 1.956 123.341 121.300 0.143 0.000 2.332 417 W HA -0.251 4.395 4.660 -0.025 0.000 0.321 417 W C 1.627 178.205 176.519 0.099 0.000 1.219 417 W CA 1.420 58.846 57.345 0.135 0.000 1.277 417 W CB -0.176 29.296 29.460 0.021 0.000 1.161 417 W HN 0.193 nan 8.180 nan 0.000 0.476 418 Q N 0.093 119.927 119.800 0.057 0.000 2.226 418 Q HA -0.249 4.077 4.340 -0.025 0.000 0.204 418 Q C 2.124 178.069 176.000 -0.092 0.000 0.975 418 Q CA 1.424 57.174 55.803 -0.088 0.000 0.866 418 Q CB -0.353 28.404 28.738 0.031 0.000 0.915 418 Q HN 0.541 nan 8.270 nan 0.000 0.440 419 Q N -0.830 118.953 119.800 -0.028 0.000 2.436 419 Q HA -0.006 4.319 4.340 -0.025 0.000 0.209 419 Q C 0.750 176.710 176.000 -0.067 0.000 0.965 419 Q CA 0.587 56.372 55.803 -0.030 0.000 0.910 419 Q CB 0.419 29.164 28.738 0.011 0.000 0.980 419 Q HN 0.541 nan 8.270 nan 0.000 0.491 420 G N 1.220 109.949 108.800 -0.119 0.000 2.140 420 G HA2 -0.232 3.713 3.960 -0.025 0.000 0.211 420 G HA3 -0.232 3.713 3.960 -0.025 0.000 0.211 420 G C -0.553 174.288 174.900 -0.098 0.000 1.013 420 G CA -0.178 44.819 45.100 -0.171 0.000 0.705 420 G HN 0.355 nan 8.290 nan 0.000 0.508 421 N N -0.677 118.004 118.700 -0.032 0.000 2.479 421 N HA 0.417 5.142 4.740 -0.025 0.000 0.257 421 N C 0.417 175.846 175.510 -0.136 0.000 1.232 421 N CA 0.002 52.990 53.050 -0.103 0.000 0.920 421 N CB 1.291 39.684 38.487 -0.157 0.000 1.105 421 N HN 0.134 nan 8.380 nan 0.000 0.444 422 V N 2.285 122.057 119.914 -0.236 0.000 2.481 422 V HA 0.427 4.532 4.120 -0.025 0.000 0.286 422 V C -0.486 175.422 176.094 -0.310 0.000 1.042 422 V CA -0.320 61.916 62.300 -0.107 0.000 0.928 422 V CB 0.214 32.018 31.823 -0.031 0.000 0.986 422 V HN 0.467 nan 8.190 nan 0.000 0.462 423 F N 1.847 121.946 119.950 0.249 0.000 2.563 423 F HA 0.690 5.203 4.527 -0.025 0.000 0.316 423 F C 0.205 176.224 175.800 0.365 0.000 1.076 423 F CA -0.465 57.732 58.000 0.327 0.000 0.921 423 F CB 2.396 41.610 39.000 0.356 0.000 1.209 423 F HN 0.494 nan 8.300 nan 0.000 0.462 424 S N 0.811 116.809 115.700 0.496 0.000 2.547 424 S HA 0.505 4.960 4.470 -0.025 0.000 0.281 424 S C -1.290 173.222 174.600 -0.147 0.000 1.118 424 S CA -0.815 57.491 58.200 0.177 0.000 0.947 424 S CB 1.250 64.504 63.200 0.091 0.000 1.053 424 S HN 0.886 nan 8.310 nan 0.000 0.482 425 c N 4.690 122.913 118.600 -0.628 0.000 2.265 425 c HA 0.807 5.362 4.570 -0.025 0.000 0.332 425 c C 0.487 174.251 174.090 -0.542 0.000 1.248 425 c CA -0.104 55.615 56.329 -1.017 0.000 1.727 425 c CB -0.802 40.913 42.510 -1.325 0.000 2.348 425 c HN 0.994 nan 8.230 nan 0.000 0.519 426 S N 5.592 121.032 115.700 -0.433 0.000 2.451 426 S HA 0.809 5.264 4.470 -0.025 0.000 0.301 426 S C -0.881 173.487 174.600 -0.388 0.000 1.116 426 S CA -0.586 57.382 58.200 -0.387 0.000 1.093 426 S CB 1.427 64.543 63.200 -0.140 0.000 1.017 426 S HN 0.713 nan 8.310 nan 0.000 0.482 427 V N 4.102 123.729 119.914 -0.478 0.000 2.604 427 V HA 0.564 4.670 4.120 -0.025 0.000 0.305 427 V C -0.437 175.502 176.094 -0.258 0.000 1.043 427 V CA -0.679 61.416 62.300 -0.342 0.000 0.888 427 V CB 1.741 33.351 31.823 -0.355 0.000 0.995 427 V HN 1.006 nan 8.190 nan 0.000 0.429 428 M N 4.838 124.373 119.600 -0.108 0.000 2.326 428 M HA 0.615 5.081 4.480 -0.025 0.000 0.306 428 M C -1.004 175.316 176.300 0.034 0.000 1.054 428 M CA -0.281 55.032 55.300 0.022 0.000 0.922 428 M CB 1.763 34.416 32.600 0.089 0.000 1.632 428 M HN 0.793 nan 8.290 nan 0.000 0.436 429 H N 1.885 120.919 119.070 -0.060 0.000 3.094 429 H HA 0.103 4.644 4.556 -0.025 0.000 0.335 429 H C -0.258 175.032 175.328 -0.063 0.000 1.254 429 H CA -0.198 55.797 56.048 -0.089 0.000 1.240 429 H CB 1.655 31.341 29.762 -0.127 0.000 1.936 429 H HN 0.947 nan 8.280 nan 0.000 0.536 430 E N 1.992 121.973 120.200 -0.365 0.000 2.160 430 E HA -0.105 4.231 4.350 -0.025 0.000 0.195 430 E C 1.105 177.795 176.600 0.151 0.000 0.991 430 E CA 1.310 57.554 56.400 -0.260 0.000 0.810 430 E CB 0.082 29.624 29.700 -0.264 0.000 0.742 430 E HN 0.426 nan 8.360 nan 0.000 0.466 431 A N 1.132 124.176 122.820 0.372 0.000 2.218 431 A HA 0.219 4.525 4.320 -0.025 0.000 0.209 431 A C 1.074 178.810 177.584 0.255 0.000 1.168 431 A CA -0.218 52.019 52.037 0.332 0.000 0.804 431 A CB -0.107 19.114 19.000 0.369 0.000 0.834 431 A HN 0.142 nan 8.150 nan 0.000 0.482 432 L N 0.943 122.324 121.223 0.264 0.000 2.349 432 L HA 0.146 4.471 4.340 -0.025 0.000 0.275 432 L C 0.847 177.844 176.870 0.212 0.000 1.115 432 L CA -0.672 54.282 54.840 0.191 0.000 0.820 432 L CB 0.453 42.596 42.059 0.138 0.000 1.135 432 L HN 0.418 nan 8.230 nan 0.000 0.445 433 H N 5.074 124.195 119.070 0.085 0.000 3.094 433 H HA -0.124 4.418 4.556 -0.025 0.000 0.320 433 H C 0.373 175.722 175.328 0.036 0.000 1.000 433 H CA 0.629 56.705 56.048 0.048 0.000 1.413 433 H CB 0.495 30.275 29.762 0.029 0.000 1.405 433 H HN 0.672 nan 8.280 nan 0.000 0.586 434 N N 3.246 121.620 118.700 -0.544 0.000 2.693 434 N HA -0.252 4.473 4.740 -0.025 0.000 0.249 434 N C -0.240 175.206 175.510 -0.107 0.000 1.119 434 N CA 1.556 54.377 53.050 -0.382 0.000 0.717 434 N CB -2.069 36.285 38.487 -0.221 0.000 1.071 434 N HN 0.895 nan 8.380 nan 0.000 0.555 435 H N -3.714 115.373 119.070 0.028 0.000 2.731 435 H HA -0.268 4.274 4.556 -0.025 0.000 0.305 435 H C -0.521 174.904 175.328 0.162 0.000 1.132 435 H CA 1.314 57.411 56.048 0.082 0.000 1.148 435 H CB -1.391 28.405 29.762 0.057 0.000 1.379 435 H HN 0.570 nan 8.280 nan 0.000 0.398 436 Y N -0.479 119.876 120.300 0.091 0.000 2.424 436 Y HA 0.405 4.940 4.550 -0.025 0.000 0.323 436 Y C -0.981 174.932 175.900 0.021 0.000 1.174 436 Y CA -0.268 57.855 58.100 0.037 0.000 1.060 436 Y CB 2.028 40.500 38.460 0.020 0.000 1.314 436 Y HN 0.141 nan 8.280 nan 0.000 0.439 437 T N 4.904 119.095 114.554 -0.606 0.000 2.864 437 T HA 0.523 4.858 4.350 -0.025 0.000 0.299 437 T C -2.093 172.158 174.700 -0.749 0.000 1.166 437 T CA -0.495 61.327 62.100 -0.465 0.000 1.007 437 T CB 1.979 70.697 68.868 -0.251 0.000 1.219 437 T HN 0.765 nan 8.240 nan 0.000 0.506 438 Q N 2.089 121.646 119.800 -0.404 0.000 2.309 438 Q HA 0.513 4.838 4.340 -0.025 0.000 0.273 438 Q C -1.882 174.015 176.000 -0.172 0.000 1.040 438 Q CA -0.873 54.744 55.803 -0.310 0.000 0.834 438 Q CB 1.393 30.054 28.738 -0.128 0.000 1.345 438 Q HN 0.354 nan 8.270 nan 0.000 0.414 439 K N 1.742 122.038 120.400 -0.175 0.000 2.443 439 K HA 0.520 4.825 4.320 -0.025 0.000 0.252 439 K C -1.226 175.349 176.600 -0.040 0.000 0.933 439 K CA -0.528 55.700 56.287 -0.100 0.000 0.792 439 K CB 2.351 34.775 32.500 -0.127 0.000 1.185 439 K HN 0.641 nan 8.250 nan 0.000 0.425 440 S N 1.320 117.046 115.700 0.043 0.000 2.690 440 S HA 0.687 5.142 4.470 -0.025 0.000 0.291 440 S C -1.031 173.691 174.600 0.203 0.000 1.138 440 S CA -0.667 57.610 58.200 0.128 0.000 1.013 440 S CB 0.956 64.220 63.200 0.107 0.000 1.053 440 S HN 0.439 nan 8.310 nan 0.000 0.539 441 L N 2.303 123.716 121.223 0.317 0.000 2.639 441 L HA 0.585 4.910 4.340 -0.025 0.000 0.264 441 L C -0.960 176.216 176.870 0.509 0.000 0.948 441 L CA 0.135 55.221 54.840 0.411 0.000 0.912 441 L CB 1.413 43.770 42.059 0.497 0.000 1.294 441 L HN 0.743 nan 8.230 nan 0.000 0.412 442 S N 3.691 119.602 115.700 0.350 0.000 2.618 442 S HA 0.774 5.229 4.470 -0.025 0.000 0.277 442 S C -1.023 173.428 174.600 -0.249 0.000 1.138 442 S CA -0.917 57.344 58.200 0.103 0.000 0.844 442 S CB 1.668 64.879 63.200 0.019 0.000 1.127 442 S HN 0.770 nan 8.310 nan 0.000 0.474 443 L N 1.880 122.555 121.223 -0.914 0.000 2.426 443 L HA 0.749 5.074 4.340 -0.025 0.000 0.271 443 L C 0.194 176.878 176.870 -0.309 0.000 1.169 443 L CA 1.053 55.438 54.840 -0.758 0.000 0.836 443 L CB 1.083 42.500 42.059 -1.070 0.000 1.112 443 L HN 1.013 nan 8.230 nan 0.000 0.465 444 S N 0.000 115.607 115.700 -0.155 0.000 2.498 444 S HA 0.000 4.455 4.470 -0.025 0.000 0.327 444 S CA 0.000 58.147 58.200 -0.088 0.000 1.107 444 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 444 S HN 0.000 nan 8.310 nan 0.000 0.517