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 1h3w_1_M DATA FIRST_RESID 238 DATA SEQUENCE PSVFLFPPKP KDTLMISRTP EVTcVVVDVS HEDPQVKFNW YVDGVQVHNA DATA SEQUENCE KTKPREQQYN STYRVVSVLT VLHQNWLDGK EYKcKVSNKA LPAPIEKTIS DATA SEQUENCE KAKGQPREPQ VYTLPPSREE MTKNQVSLTc LVKGFYPSDI AVEWESNGQP DATA SEQUENCE ENNYKTTPPV LDSDGSFFLY SKLTVDKSRW QQGNVFScSV MHEALHNHYT DATA SEQUENCE QKSLSL 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 0.000 177.223 177.300 -0.128 0.000 1.155 238 P CA 0.000 63.059 63.100 -0.069 0.000 0.800 238 P CB 0.000 31.654 31.700 -0.076 0.000 0.726 239 S N 0.158 115.732 115.700 -0.209 0.000 2.536 239 S HA 0.754 5.318 4.470 0.155 0.000 0.287 239 S C -0.797 173.407 174.600 -0.660 0.000 1.101 239 S CA -0.792 57.161 58.200 -0.412 0.000 0.950 239 S CB 2.174 65.125 63.200 -0.414 0.000 1.056 239 S HN 0.252 nan 8.310 nan 0.000 0.481 240 V N 3.019 122.518 119.914 -0.692 0.000 2.376 240 V HA 0.462 4.675 4.120 0.155 0.000 0.287 240 V C -1.300 174.468 176.094 -0.543 0.000 1.015 240 V CA -0.543 61.423 62.300 -0.556 0.000 0.834 240 V CB 0.280 31.914 31.823 -0.314 0.000 1.001 240 V HN 0.844 nan 8.190 nan 0.000 0.428 241 F N 4.867 124.806 119.950 -0.018 0.000 2.404 241 F HA 0.556 5.177 4.527 0.156 0.000 0.354 241 F C 0.080 175.745 175.800 -0.224 0.000 1.122 241 F CA -0.576 57.332 58.000 -0.154 0.000 1.080 241 F CB 1.413 40.364 39.000 -0.082 0.000 1.131 241 F HN 0.280 nan 8.300 nan 0.000 0.471 242 L N 4.842 125.956 121.223 -0.181 0.000 2.282 242 L HA 0.541 4.974 4.340 0.155 0.000 0.288 242 L C -1.330 175.359 176.870 -0.302 0.000 1.033 242 L CA -0.503 54.269 54.840 -0.114 0.000 0.807 242 L CB 0.767 42.797 42.059 -0.048 0.000 1.209 242 L HN 0.492 nan 8.230 nan 0.000 0.423 243 F N 5.720 125.750 119.950 0.134 0.000 2.469 243 F HA 0.565 5.187 4.527 0.157 0.000 0.332 243 F C -1.920 173.900 175.800 0.035 0.000 1.103 243 F CA -2.063 55.986 58.000 0.082 0.000 0.979 243 F CB 1.479 40.511 39.000 0.053 0.000 1.137 243 F HN 0.353 nan 8.300 nan 0.000 0.463 244 P HA 0.233 nan 4.420 nan 0.000 0.278 244 P C -2.653 174.526 177.300 -0.203 0.000 1.258 244 P CA -1.534 61.549 63.100 -0.027 0.000 0.811 244 P CB 0.645 32.427 31.700 0.137 0.000 1.063 245 P HA 0.098 nan 4.420 nan 0.000 0.272 245 P C -0.207 176.900 177.300 -0.322 0.000 1.254 245 P CA 0.046 62.841 63.100 -0.509 0.000 0.795 245 P CB -0.016 31.172 31.700 -0.853 0.000 1.022 246 K N 0.899 121.148 120.400 -0.252 0.000 2.276 246 K HA 0.292 4.706 4.320 0.155 0.000 0.285 246 K C -1.912 174.597 176.600 -0.152 0.000 1.062 246 K CA -1.519 54.673 56.287 -0.158 0.000 0.918 246 K CB -1.009 nan 32.500 nan 0.000 1.055 246 K HN 0.333 nan 8.250 nan 0.000 0.477 247 P HA -0.334 nan 4.420 nan 0.000 0.222 247 P C 1.123 178.381 177.300 -0.071 0.000 1.159 247 P CA 2.010 65.064 63.100 -0.077 0.000 0.920 247 P CB 0.293 31.960 31.700 -0.055 0.000 0.793 248 K N -1.138 119.230 120.400 -0.054 0.000 2.362 248 K HA -0.151 4.263 4.320 0.155 0.000 0.200 248 K C 1.211 177.797 176.600 -0.023 0.000 1.046 248 K CA 1.289 57.561 56.287 -0.026 0.000 0.952 248 K CB -0.242 32.250 32.500 -0.012 0.000 0.753 248 K HN 0.093 nan 8.250 nan 0.000 0.466 249 D N -0.499 119.862 120.400 -0.066 0.000 2.183 249 D HA -0.093 4.641 4.640 0.155 0.000 0.205 249 D C 1.833 178.106 176.300 -0.046 0.000 0.962 249 D CA 1.564 55.523 54.000 -0.067 0.000 0.849 249 D CB -0.092 40.617 40.800 -0.152 0.000 0.978 249 D HN 0.369 nan 8.370 nan 0.000 0.488 250 T N -1.198 113.287 114.554 -0.115 0.000 3.035 250 T HA 0.027 4.470 4.350 0.155 0.000 0.268 250 T C 2.023 176.775 174.700 0.087 0.000 1.109 250 T CA 0.412 62.466 62.100 -0.076 0.000 1.119 250 T CB -0.242 68.545 68.868 -0.135 0.000 0.900 250 T HN 0.081 nan 8.240 nan 0.000 0.503 251 L N -0.544 120.705 121.223 0.043 0.000 2.529 251 L HA 0.436 4.869 4.340 0.155 0.000 0.223 251 L C 0.616 177.581 176.870 0.160 0.000 1.113 251 L CA 0.234 55.097 54.840 0.039 0.000 0.861 251 L CB -0.059 41.994 42.059 -0.010 0.000 1.012 251 L HN 0.285 nan 8.230 nan 0.000 0.461 252 M N -0.929 118.753 119.600 0.136 0.000 2.134 252 M HA 0.180 4.753 4.480 0.155 0.000 0.310 252 M C 0.919 177.198 176.300 -0.034 0.000 0.966 252 M CA -0.354 54.980 55.300 0.057 0.000 0.922 252 M CB 2.342 34.958 32.600 0.026 0.000 1.537 252 M HN -0.232 nan 8.290 nan 0.000 0.424 253 I N 1.004 121.453 120.570 -0.202 0.000 2.423 253 I HA -0.241 4.022 4.170 0.155 0.000 0.254 253 I C 2.887 178.829 176.117 -0.291 0.000 1.151 253 I CA 2.148 63.135 61.300 -0.522 0.000 1.421 253 I CB -1.544 36.253 38.000 -0.337 0.000 1.079 253 I HN 1.033 nan 8.210 nan 0.000 0.431 254 S N -0.113 115.512 115.700 -0.126 0.000 2.419 254 S HA -0.175 4.389 4.470 0.155 0.000 0.235 254 S C 1.622 176.219 174.600 -0.005 0.000 1.019 254 S CA 1.132 59.294 58.200 -0.062 0.000 0.982 254 S CB -0.256 nan 63.200 nan 0.000 0.789 254 S HN 0.623 nan 8.310 nan 0.000 0.490 255 R N -0.333 120.204 120.500 0.061 0.000 2.524 255 R HA 0.569 5.003 4.340 0.155 0.000 0.236 255 R C -0.703 175.703 176.300 0.178 0.000 1.240 255 R CA -0.256 55.904 56.100 0.099 0.000 1.111 255 R CB 0.545 30.886 30.300 0.068 0.000 1.436 255 R HN 0.088 nan 8.270 nan 0.000 0.573 256 T N 3.199 117.776 114.554 0.038 0.000 2.864 256 T HA 0.347 4.790 4.350 0.155 0.000 0.299 256 T C -2.558 172.031 174.700 -0.186 0.000 1.011 256 T CA -1.160 60.908 62.100 -0.052 0.000 0.975 256 T CB 1.819 70.653 68.868 -0.057 0.000 0.962 256 T HN 0.396 nan 8.240 nan 0.000 0.448 257 P HA 0.498 nan 4.420 nan 0.000 0.301 257 P C -1.109 175.955 177.300 -0.394 0.000 1.337 257 P CA -0.701 62.153 63.100 -0.409 0.000 0.889 257 P CB 1.663 33.017 31.700 -0.576 0.000 1.050 258 E N 1.274 121.251 120.200 -0.371 0.000 2.369 258 E HA 0.555 4.999 4.350 0.155 0.000 0.270 258 E C -1.220 175.178 176.600 -0.338 0.000 0.909 258 E CA -1.343 54.853 56.400 -0.340 0.000 0.775 258 E CB 1.904 31.457 29.700 -0.245 0.000 1.270 258 E HN 0.020 nan 8.360 nan 0.000 0.445 259 V N 1.667 121.414 119.914 -0.279 0.000 2.370 259 V HA 0.283 4.496 4.120 0.155 0.000 0.283 259 V C -0.470 175.721 176.094 0.162 0.000 1.023 259 V CA -0.416 61.836 62.300 -0.080 0.000 0.857 259 V CB 1.582 33.406 31.823 0.002 0.000 0.985 259 V HN 0.737 nan 8.190 nan 0.000 0.443 260 T N 4.113 118.814 114.554 0.245 0.000 2.743 260 T HA 0.254 4.697 4.350 0.155 0.000 0.292 260 T C -0.316 174.667 174.700 0.472 0.000 0.972 260 T CA -0.216 62.082 62.100 0.329 0.000 0.967 260 T CB 0.877 69.868 68.868 0.205 0.000 0.926 260 T HN 0.708 nan 8.240 nan 0.000 0.459 261 c N 5.224 124.108 118.600 0.474 0.000 2.295 261 c HA 0.748 5.411 4.570 0.155 0.000 0.331 261 c C -0.086 174.226 174.090 0.371 0.000 1.280 261 c CA -0.251 56.287 56.329 0.348 0.000 1.746 261 c CB -1.119 41.506 42.510 0.191 0.000 2.328 261 c HN 0.749 nan 8.230 nan 0.000 0.521 262 V N 6.586 126.717 119.914 0.362 0.000 2.769 262 V HA 0.719 4.932 4.120 0.155 0.000 0.312 262 V C -0.344 175.862 176.094 0.187 0.000 1.061 262 V CA -0.504 62.000 62.300 0.339 0.000 0.931 262 V CB 1.720 33.824 31.823 0.467 0.000 1.010 262 V HN 0.766 nan 8.190 nan 0.000 0.433 263 V N 2.060 122.077 119.914 0.172 0.000 2.588 263 V HA 0.906 5.119 4.120 0.155 0.000 0.304 263 V C -0.345 175.781 176.094 0.053 0.000 1.042 263 V CA -0.794 61.518 62.300 0.021 0.000 0.877 263 V CB 1.426 33.263 31.823 0.023 0.000 0.996 263 V HN 0.902 nan 8.190 nan 0.000 0.425 264 V N -0.408 119.490 119.914 -0.026 0.000 2.914 264 V HA 0.842 5.055 4.120 0.155 0.000 0.314 264 V C -0.541 175.572 176.094 0.031 0.000 1.084 264 V CA -0.691 61.644 62.300 0.058 0.000 0.963 264 V CB 1.619 33.531 31.823 0.149 0.000 1.025 264 V HN 0.921 nan 8.190 nan 0.000 0.432 265 D N 0.595 121.037 120.400 0.070 0.000 2.848 265 D HA -0.111 4.622 4.640 0.155 0.000 0.245 265 D C -0.399 175.936 176.300 0.059 0.000 1.122 265 D CA 1.035 55.072 54.000 0.062 0.000 0.769 265 D CB -1.084 39.739 40.800 0.039 0.000 1.025 265 D HN 0.850 nan 8.370 nan 0.000 0.423 266 V N 0.933 120.911 119.914 0.107 0.000 2.311 266 V HA 0.341 4.555 4.120 0.155 0.000 0.275 266 V C 0.804 176.990 176.094 0.153 0.000 1.022 266 V CA -0.686 61.674 62.300 0.100 0.000 0.830 266 V CB 1.479 33.371 31.823 0.115 0.000 1.012 266 V HN 0.522 nan 8.190 nan 0.000 0.452 267 S N 3.121 118.881 115.700 0.100 0.000 3.799 267 S HA -0.219 4.344 4.470 0.155 0.000 0.454 267 S C 1.145 175.867 174.600 0.203 0.000 1.130 267 S CA 0.445 58.719 58.200 0.123 0.000 0.966 267 S CB -0.379 62.859 63.200 0.063 0.000 0.680 267 S HN 0.876 nan 8.310 nan 0.000 0.496 268 H N 2.966 122.140 119.070 0.174 0.000 2.518 268 H HA -0.077 4.572 4.556 0.155 0.000 0.289 268 H C 1.578 177.013 175.328 0.179 0.000 1.051 268 H CA 2.013 58.224 56.048 0.272 0.000 1.280 268 H CB 0.282 30.131 29.762 0.145 0.000 1.380 268 H HN 0.884 nan 8.280 nan 0.000 0.566 269 E N -0.223 120.083 120.200 0.176 0.000 2.024 269 E HA -0.072 4.372 4.350 0.155 0.000 0.190 269 E C 0.495 177.105 176.600 0.018 0.000 0.974 269 E CA 0.343 56.798 56.400 0.091 0.000 0.810 269 E CB 0.290 30.037 29.700 0.078 0.000 0.775 269 E HN 0.176 nan 8.360 nan 0.000 0.453 270 D N 0.843 121.246 120.400 0.006 0.000 2.505 270 D HA 0.076 4.810 4.640 0.155 0.000 0.242 270 D C -1.851 174.410 176.300 -0.065 0.000 1.136 270 D CA -2.023 51.958 54.000 -0.032 0.000 0.954 270 D CB 1.035 41.823 40.800 -0.021 0.000 1.002 270 D HN -0.029 nan 8.370 nan 0.000 0.512 271 P HA -0.050 nan 4.420 nan 0.000 0.236 271 P C 0.163 177.347 177.300 -0.192 0.000 1.177 271 P CA 0.170 63.115 63.100 -0.258 0.000 0.773 271 P CB 0.567 31.906 31.700 -0.601 0.000 0.878 272 Q N 0.297 120.020 119.800 -0.128 0.000 2.286 272 Q HA 0.250 4.683 4.340 0.155 0.000 0.290 272 Q C -0.494 175.470 176.000 -0.061 0.000 1.049 272 Q CA 0.444 56.198 55.803 -0.082 0.000 0.923 272 Q CB 0.712 29.415 28.738 -0.058 0.000 1.183 272 Q HN -0.037 nan 8.270 nan 0.000 0.383 273 V N 3.125 123.024 119.914 -0.026 0.000 2.733 273 V HA 0.318 4.531 4.120 0.155 0.000 0.306 273 V C -0.735 175.378 176.094 0.031 0.000 1.084 273 V CA -0.823 61.458 62.300 -0.031 0.000 0.905 273 V CB 2.143 33.957 31.823 -0.016 0.000 1.010 273 V HN 0.631 nan 8.190 nan 0.000 0.424 274 K N 3.718 124.089 120.400 -0.049 0.000 2.244 274 K HA 0.693 5.107 4.320 0.155 0.000 0.260 274 K C -1.744 174.826 176.600 -0.051 0.000 0.951 274 K CA -0.402 55.901 56.287 0.027 0.000 0.826 274 K CB 1.166 33.665 32.500 -0.001 0.000 1.108 274 K HN 0.440 nan 8.250 nan 0.000 0.433 275 F N 2.341 122.317 119.950 0.044 0.000 2.469 275 F HA 0.425 5.045 4.527 0.156 0.000 0.332 275 F C 0.217 176.071 175.800 0.090 0.000 1.103 275 F CA -0.669 57.348 58.000 0.029 0.000 0.979 275 F CB 1.754 40.827 39.000 0.122 0.000 1.137 275 F HN 0.440 nan 8.300 nan 0.000 0.463 276 N N 2.613 121.385 118.700 0.121 0.000 2.296 276 N HA 0.268 5.101 4.740 0.155 0.000 0.294 276 N C -1.869 173.594 175.510 -0.078 0.000 1.033 276 N CA -0.498 52.665 53.050 0.188 0.000 0.839 276 N CB 2.076 40.669 38.487 0.177 0.000 1.395 276 N HN 0.543 nan 8.380 nan 0.000 0.479 277 W N 2.161 123.598 121.300 0.228 0.000 2.600 277 W HA 0.463 5.215 4.660 0.155 0.000 0.325 277 W C -0.654 176.147 176.519 0.470 0.000 1.034 277 W CA -0.517 56.933 57.345 0.176 0.000 1.226 277 W CB 1.065 30.647 29.460 0.203 0.000 1.379 277 W HN 0.340 nan 8.180 nan 0.000 0.466 278 Y N 2.537 123.017 120.300 0.300 0.000 2.361 278 Y HA 0.542 5.185 4.550 0.156 0.000 0.337 278 Y C -0.210 175.752 175.900 0.102 0.000 0.965 278 Y CA -1.756 56.445 58.100 0.168 0.000 1.091 278 Y CB 1.667 40.180 38.460 0.087 0.000 1.182 278 Y HN -0.172 nan 8.280 nan 0.000 0.450 279 V N 4.269 124.285 119.914 0.170 0.000 2.334 279 V HA 0.088 4.301 4.120 0.155 0.000 0.267 279 V C 0.075 176.112 176.094 -0.095 0.000 1.040 279 V CA 0.208 62.444 62.300 -0.107 0.000 0.866 279 V CB 0.671 32.417 31.823 -0.129 0.000 1.019 279 V HN 1.007 nan 8.190 nan 0.000 0.468 280 D N 4.259 124.577 120.400 -0.135 0.000 2.394 280 D HA -0.208 4.526 4.640 0.155 0.000 0.169 280 D C 1.253 177.553 176.300 -0.000 0.000 1.214 280 D CA 2.313 56.268 54.000 -0.074 0.000 1.131 280 D CB -1.082 39.672 40.800 -0.078 0.000 1.157 280 D HN 1.021 nan 8.370 nan 0.000 0.455 281 G N -1.411 107.417 108.800 0.047 0.000 3.468 281 G HA2 0.082 4.135 3.960 0.155 0.000 0.219 281 G HA3 0.082 4.135 3.960 0.155 0.000 0.219 281 G C 0.050 174.965 174.900 0.025 0.000 0.968 281 G CA 0.415 45.557 45.100 0.070 0.000 0.851 281 G HN 0.943 nan 8.290 nan 0.000 0.524 282 V N 0.388 120.310 119.914 0.013 0.000 2.406 282 V HA 0.722 4.936 4.120 0.155 0.000 0.272 282 V C 0.353 176.454 176.094 0.013 0.000 1.043 282 V CA -0.722 61.558 62.300 -0.032 0.000 0.915 282 V CB 1.258 33.072 31.823 -0.015 0.000 0.988 282 V HN 0.451 nan 8.190 nan 0.000 0.466 283 Q N 3.064 122.789 119.800 -0.124 0.000 2.395 283 Q HA 0.298 4.732 4.340 0.155 0.000 0.271 283 Q C 0.482 176.574 176.000 0.153 0.000 1.026 283 Q CA 0.592 56.416 55.803 0.035 0.000 0.900 283 Q CB 1.504 30.141 28.738 -0.168 0.000 1.266 283 Q HN 1.206 nan 8.270 nan 0.000 0.430 284 V N 1.443 121.518 119.914 0.269 0.000 3.276 284 V HA 0.048 4.261 4.120 0.155 0.000 0.319 284 V C 1.525 177.689 176.094 0.117 0.000 1.476 284 V CA 0.556 62.946 62.300 0.150 0.000 1.097 284 V CB -0.572 31.328 31.823 0.128 0.000 0.988 284 V HN 1.112 nan 8.190 nan 0.000 0.473 285 H N 2.683 121.921 119.070 0.281 0.000 2.021 285 H HA -0.467 4.183 4.556 0.156 0.000 0.204 285 H C 1.647 177.082 175.328 0.177 0.000 1.196 285 H CA 3.906 60.132 56.048 0.295 0.000 1.505 285 H CB -1.066 28.831 29.762 0.225 0.000 1.827 285 H HN 0.636 nan 8.280 nan 0.000 0.737 286 N N 1.512 119.545 118.700 -1.112 0.000 2.048 286 N HA 0.109 4.942 4.740 0.155 0.000 0.193 286 N C 2.157 177.471 175.510 -0.326 0.000 1.061 286 N CA 2.564 55.122 53.050 -0.820 0.000 0.849 286 N CB -1.250 36.879 38.487 -0.598 0.000 1.044 286 N HN 1.147 nan 8.380 nan 0.000 0.429 287 A N -1.575 121.120 122.820 -0.207 0.000 2.482 287 A HA 0.217 4.631 4.320 0.155 0.000 0.311 287 A C 1.464 178.953 177.584 -0.160 0.000 1.460 287 A CA 2.605 54.563 52.037 -0.131 0.000 0.944 287 A CB -2.681 16.269 19.000 -0.082 0.000 0.969 287 A HN 2.335 nan 8.150 nan 0.000 0.399 288 K N -2.359 117.946 120.400 -0.158 0.000 3.150 288 K HA -0.095 4.318 4.320 0.155 0.000 0.267 288 K C 0.232 176.713 176.600 -0.198 0.000 1.028 288 K CA 2.017 58.217 56.287 -0.145 0.000 0.753 288 K CB -2.957 nan 32.500 nan 0.000 1.288 288 K HN 1.873 nan 8.250 nan 0.000 0.473 289 T N 0.083 114.499 114.554 -0.230 0.000 2.845 289 T HA 0.726 5.170 4.350 0.155 0.000 0.288 289 T C 0.434 175.028 174.700 -0.177 0.000 0.980 289 T CA 0.128 62.047 62.100 -0.302 0.000 1.071 289 T CB 1.535 70.201 68.868 -0.336 0.000 0.941 289 T HN 1.322 nan 8.240 nan 0.000 0.487 290 K N 3.138 123.429 120.400 -0.182 0.000 2.535 290 K HA 0.826 5.239 4.320 0.155 0.000 0.251 290 K C -3.334 173.191 176.600 -0.125 0.000 0.942 290 K CA -1.611 54.605 56.287 -0.118 0.000 0.798 290 K CB 1.966 34.407 32.500 -0.099 0.000 1.267 290 K HN 0.544 nan 8.250 nan 0.000 0.434 291 P HA 0.846 nan 4.420 nan 0.000 0.318 291 P C -1.337 175.930 177.300 -0.055 0.000 1.209 291 P CA -0.553 62.468 63.100 -0.132 0.000 0.926 291 P CB 2.193 33.735 31.700 -0.263 0.000 1.368 292 R N -0.428 120.056 120.500 -0.026 0.000 3.971 292 R HA 0.152 4.585 4.340 0.155 0.000 0.243 292 R C -0.970 175.356 176.300 0.044 0.000 1.054 292 R CA -0.581 55.525 56.100 0.010 0.000 1.243 292 R CB -0.488 29.815 30.300 0.005 0.000 1.244 292 R HN 0.799 nan 8.270 nan 0.000 0.547 293 E N 1.616 121.849 120.200 0.054 0.000 2.461 293 E HA 0.089 4.533 4.350 0.155 0.000 0.263 293 E C -0.584 176.102 176.600 0.143 0.000 1.143 293 E CA 0.633 57.088 56.400 0.091 0.000 0.994 293 E CB 0.549 30.269 29.700 0.033 0.000 0.973 293 E HN 0.555 nan 8.360 nan 0.000 0.457 294 Q N 0.560 120.510 119.800 0.249 0.000 2.418 294 Q HA 0.223 4.656 4.340 0.155 0.000 0.240 294 Q C -1.246 174.891 176.000 0.228 0.000 0.859 294 Q CA -0.351 55.577 55.803 0.208 0.000 0.916 294 Q CB 1.802 30.618 28.738 0.129 0.000 1.448 294 Q HN 0.573 nan 8.270 nan 0.000 0.439 295 Q N 1.997 121.830 119.800 0.056 0.000 2.288 295 Q HA 0.480 4.913 4.340 0.155 0.000 0.258 295 Q C -1.437 174.429 176.000 -0.223 0.000 0.957 295 Q CA 0.397 55.930 55.803 -0.449 0.000 0.919 295 Q CB 0.654 29.150 28.738 -0.404 0.000 1.185 295 Q HN 0.601 nan 8.270 nan 0.000 0.408 296 Y N 0.846 121.006 120.300 -0.233 0.000 3.326 296 Y HA 0.290 4.934 4.550 0.155 0.000 0.306 296 Y C 1.970 177.819 175.900 -0.085 0.000 1.652 296 Y CA 0.045 58.088 58.100 -0.095 0.000 0.810 296 Y CB 0.282 38.724 38.460 -0.030 0.000 1.269 296 Y HN 0.784 nan 8.280 nan 0.000 0.744 297 N N 0.892 119.565 118.700 -0.045 0.000 2.213 297 N HA -0.345 4.488 4.740 0.155 0.000 0.173 297 N C 0.591 176.060 175.510 -0.068 0.000 0.793 297 N CA 3.230 56.258 53.050 -0.036 0.000 0.896 297 N CB -0.470 38.011 38.487 -0.008 0.000 1.007 297 N HN 0.646 nan 8.380 nan 0.000 0.988 298 S N -5.144 110.503 115.700 -0.089 0.000 4.626 298 S HA 0.043 4.606 4.470 0.155 0.000 0.046 298 S C -0.127 174.421 174.600 -0.087 0.000 0.859 298 S CA 0.304 58.382 58.200 -0.203 0.000 0.923 298 S CB -1.184 61.907 63.200 -0.182 0.000 0.434 298 S HN 0.556 nan 8.310 nan 0.000 0.796 299 T N 0.054 114.622 114.554 0.025 0.000 2.693 299 T HA 0.787 5.230 4.350 0.155 0.000 0.278 299 T C -2.039 172.646 174.700 -0.024 0.000 0.994 299 T CA -0.375 61.795 62.100 0.116 0.000 1.033 299 T CB 1.217 70.137 68.868 0.085 0.000 1.342 299 T HN 0.259 nan 8.240 nan 0.000 0.538 300 Y N 0.309 120.672 120.300 0.105 0.000 2.570 300 Y HA 0.714 5.357 4.550 0.155 0.000 0.345 300 Y C 0.175 176.116 175.900 0.069 0.000 1.014 300 Y CA -0.918 57.225 58.100 0.071 0.000 1.063 300 Y CB 1.874 40.352 38.460 0.031 0.000 1.272 300 Y HN 0.510 nan 8.280 nan 0.000 0.477 301 R N 1.477 122.135 120.500 0.263 0.000 2.575 301 R HA 0.819 5.252 4.340 0.155 0.000 0.293 301 R C -2.401 174.022 176.300 0.204 0.000 0.983 301 R CA -0.616 55.601 56.100 0.194 0.000 0.887 301 R CB 1.433 31.819 30.300 0.144 0.000 1.184 301 R HN 0.526 nan 8.270 nan 0.000 0.445 302 V N 4.651 124.693 119.914 0.214 0.000 2.531 302 V HA 0.436 4.649 4.120 0.155 0.000 0.301 302 V C -0.577 175.653 176.094 0.227 0.000 1.034 302 V CA -0.854 61.586 62.300 0.232 0.000 0.865 302 V CB 1.867 33.893 31.823 0.337 0.000 0.995 302 V HN 0.513 nan 8.190 nan 0.000 0.424 303 V N 3.246 123.219 119.914 0.100 0.000 2.483 303 V HA 0.659 4.872 4.120 0.155 0.000 0.295 303 V C 0.091 176.112 176.094 -0.121 0.000 1.035 303 V CA -0.117 62.212 62.300 0.048 0.000 0.896 303 V CB 2.019 33.869 31.823 0.045 0.000 0.986 303 V HN 0.890 nan 8.190 nan 0.000 0.447 304 S N 3.305 118.920 115.700 -0.142 0.000 2.521 304 S HA 0.808 5.371 4.470 0.155 0.000 0.295 304 S C -1.146 173.498 174.600 0.073 0.000 1.098 304 S CA -0.465 57.616 58.200 -0.198 0.000 0.999 304 S CB 1.688 64.559 63.200 -0.547 0.000 1.034 304 S HN 0.470 nan 8.310 nan 0.000 0.483 305 V N 5.092 124.957 119.914 -0.081 0.000 2.482 305 V HA 0.518 4.731 4.120 0.155 0.000 0.295 305 V C -0.862 174.961 176.094 -0.452 0.000 1.026 305 V CA -0.755 61.443 62.300 -0.170 0.000 0.856 305 V CB 1.376 33.120 31.823 -0.133 0.000 1.001 305 V HN 0.768 nan 8.190 nan 0.000 0.424 306 L N 4.614 125.379 121.223 -0.763 0.000 2.272 306 L HA 0.629 5.062 4.340 0.155 0.000 0.289 306 L C 0.485 177.070 176.870 -0.475 0.000 1.032 306 L CA 0.654 54.965 54.840 -0.882 0.000 0.810 306 L CB 1.653 42.797 42.059 -1.526 0.000 1.205 306 L HN 0.707 nan 8.230 nan 0.000 0.422 307 T N 4.366 118.719 114.554 -0.334 0.000 2.851 307 T HA 0.431 4.874 4.350 0.155 0.000 0.298 307 T C -0.002 174.591 174.700 -0.180 0.000 0.977 307 T CA -0.142 61.816 62.100 -0.237 0.000 1.126 307 T CB 0.825 69.591 68.868 -0.170 0.000 0.916 307 T HN 0.405 nan 8.240 nan 0.000 0.529 308 V N 3.757 123.547 119.914 -0.206 0.000 2.975 308 V HA 0.465 4.679 4.120 0.155 0.000 0.318 308 V C -0.313 175.743 176.094 -0.064 0.000 1.077 308 V CA -0.966 61.270 62.300 -0.105 0.000 1.000 308 V CB 1.923 33.591 31.823 -0.259 0.000 1.066 308 V HN 0.552 nan 8.190 nan 0.000 0.452 309 L N 1.867 123.145 121.223 0.092 0.000 2.275 309 L HA 0.445 4.878 4.340 0.155 0.000 0.288 309 L C 1.008 177.977 176.870 0.165 0.000 1.046 309 L CA 0.163 55.085 54.840 0.136 0.000 0.805 309 L CB 0.729 42.890 42.059 0.171 0.000 1.193 309 L HN 0.669 nan 8.230 nan 0.000 0.426 310 H N 1.998 121.128 119.070 0.100 0.000 2.289 310 H HA -0.226 4.422 4.556 0.154 0.000 0.294 310 H C 1.853 177.282 175.328 0.168 0.000 1.095 310 H CA 2.496 58.615 56.048 0.120 0.000 1.256 310 H CB -0.169 29.639 29.762 0.077 0.000 1.359 310 H HN 0.740 nan 8.280 nan 0.000 0.487 311 Q N 1.070 121.036 119.800 0.277 0.000 2.167 311 Q HA -0.126 4.307 4.340 0.155 0.000 0.202 311 Q C 2.111 178.220 176.000 0.183 0.000 0.970 311 Q CA 1.649 57.569 55.803 0.196 0.000 0.855 311 Q CB -0.710 28.114 28.738 0.143 0.000 0.911 311 Q HN 0.583 nan 8.270 nan 0.000 0.438 312 N N -0.552 118.278 118.700 0.216 0.000 2.120 312 N HA -0.106 4.727 4.740 0.155 0.000 0.188 312 N C 1.410 177.092 175.510 0.286 0.000 1.024 312 N CA 1.478 54.665 53.050 0.229 0.000 0.852 312 N CB -0.316 38.344 38.487 0.289 0.000 1.003 312 N HN 0.760 nan 8.380 nan 0.000 0.424 313 W N 1.288 122.679 121.300 0.152 0.000 2.408 313 W HA -0.020 4.734 4.660 0.158 0.000 0.311 313 W C 1.415 177.984 176.519 0.084 0.000 1.190 313 W CA 0.807 58.227 57.345 0.126 0.000 1.321 313 W CB -0.369 29.084 29.460 -0.011 0.000 1.143 313 W HN 0.045 nan 8.180 nan 0.000 0.501 314 L N 0.424 121.736 121.223 0.149 0.000 2.046 314 L HA -0.217 4.217 4.340 0.155 0.000 0.208 314 L C 1.615 178.477 176.870 -0.014 0.000 1.077 314 L CA 1.415 56.276 54.840 0.035 0.000 0.747 314 L CB -1.142 40.961 42.059 0.073 0.000 0.896 314 L HN -0.197 nan 8.230 nan 0.000 0.432 315 D N 0.699 121.115 120.400 0.026 0.000 2.358 315 D HA 0.024 4.757 4.640 0.155 0.000 0.241 315 D C 1.312 177.590 176.300 -0.037 0.000 1.094 315 D CA 0.923 54.930 54.000 0.012 0.000 0.907 315 D CB -0.127 40.695 40.800 0.038 0.000 0.893 315 D HN 0.436 nan 8.370 nan 0.000 0.528 316 G N 1.585 110.318 108.800 -0.111 0.000 2.273 316 G HA2 -0.297 3.756 3.960 0.155 0.000 0.280 316 G HA3 -0.297 3.756 3.960 0.155 0.000 0.280 316 G C 0.388 175.204 174.900 -0.140 0.000 1.047 316 G CA -0.027 44.969 45.100 -0.173 0.000 0.869 316 G HN 0.131 nan 8.290 nan 0.000 0.502 317 K N -0.015 120.324 120.400 -0.103 0.000 2.276 317 K HA 0.300 4.713 4.320 0.155 0.000 0.259 317 K C 0.544 177.044 176.600 -0.167 0.000 1.001 317 K CA -0.110 56.100 56.287 -0.129 0.000 0.927 317 K CB 0.857 33.268 32.500 -0.149 0.000 0.969 317 K HN 0.557 nan 8.250 nan 0.000 0.490 318 E N 1.074 121.140 120.200 -0.223 0.000 2.179 318 E HA 0.245 4.689 4.350 0.155 0.000 0.275 318 E C -1.248 175.227 176.600 -0.208 0.000 0.945 318 E CA -0.578 55.759 56.400 -0.105 0.000 0.792 318 E CB 0.824 30.494 29.700 -0.050 0.000 1.125 318 E HN 0.255 nan 8.360 nan 0.000 0.397 319 Y N 2.179 122.560 120.300 0.134 0.000 2.364 319 Y HA 0.354 4.998 4.550 0.158 0.000 0.340 319 Y C 0.109 176.092 175.900 0.138 0.000 0.975 319 Y CA -0.767 57.472 58.100 0.231 0.000 1.089 319 Y CB 1.568 40.263 38.460 0.393 0.000 1.192 319 Y HN 0.253 nan 8.280 nan 0.000 0.454 320 K N 2.520 123.028 120.400 0.180 0.000 2.324 320 K HA 0.670 5.083 4.320 0.155 0.000 0.253 320 K C -1.638 174.757 176.600 -0.341 0.000 0.932 320 K CA -0.612 55.628 56.287 -0.078 0.000 0.799 320 K CB 1.685 34.097 32.500 -0.146 0.000 1.154 320 K HN 0.833 nan 8.250 nan 0.000 0.425 321 c N 3.536 121.850 118.600 -0.477 0.000 2.301 321 c HA 0.460 5.123 4.570 0.155 0.000 0.323 321 c C -0.719 173.054 174.090 -0.528 0.000 1.265 321 c CA -0.466 55.419 56.329 -0.740 0.000 1.503 321 c CB 0.351 42.402 42.510 -0.766 0.000 2.195 321 c HN 0.727 nan 8.230 nan 0.000 0.477 322 K N 5.871 125.948 120.400 -0.539 0.000 2.404 322 K HA 0.577 4.990 4.320 0.155 0.000 0.257 322 K C -0.987 175.398 176.600 -0.358 0.000 1.026 322 K CA -0.329 55.723 56.287 -0.391 0.000 0.951 322 K CB 0.827 33.112 32.500 -0.357 0.000 1.203 322 K HN 0.739 nan 8.250 nan 0.000 0.446 323 V N 3.237 122.900 119.914 -0.418 0.000 2.432 323 V HA 0.660 4.873 4.120 0.155 0.000 0.275 323 V C 0.745 176.633 176.094 -0.343 0.000 1.043 323 V CA 0.034 62.000 62.300 -0.557 0.000 0.925 323 V CB 1.026 32.437 31.823 -0.687 0.000 0.985 323 V HN 1.018 nan 8.190 nan 0.000 0.466 324 S N 3.991 119.519 115.700 -0.287 0.000 2.513 324 S HA 0.773 5.336 4.470 0.155 0.000 0.299 324 S C -0.426 174.082 174.600 -0.153 0.000 1.087 324 S CA -0.810 57.286 58.200 -0.173 0.000 1.012 324 S CB 1.106 nan 63.200 nan 0.000 1.044 324 S HN 0.799 nan 8.310 nan 0.000 0.485 325 N N 0.868 119.499 118.700 -0.116 0.000 2.264 325 N HA 0.270 5.104 4.740 0.155 0.000 0.288 325 N C 0.107 175.579 175.510 -0.063 0.000 1.094 325 N CA -0.538 52.458 53.050 -0.090 0.000 0.817 325 N CB 1.185 39.616 38.487 -0.094 0.000 1.604 325 N HN 0.508 nan 8.380 nan 0.000 0.473 326 K N 1.031 121.401 120.400 -0.049 0.000 2.283 326 K HA -0.018 4.396 4.320 0.155 0.000 0.202 326 K C 1.133 177.715 176.600 -0.030 0.000 1.048 326 K CA 1.155 57.420 56.287 -0.036 0.000 0.948 326 K CB 0.067 32.549 32.500 -0.031 0.000 0.742 326 K HN 0.505 nan 8.250 nan 0.000 0.458 327 A N 0.957 123.758 122.820 -0.031 0.000 2.411 327 A HA 0.158 4.571 4.320 0.155 0.000 0.251 327 A C -0.146 177.422 177.584 -0.027 0.000 1.317 327 A CA -0.121 51.903 52.037 -0.021 0.000 0.904 327 A CB -0.012 18.982 19.000 -0.010 0.000 0.993 327 A HN 0.115 nan 8.150 nan 0.000 0.504 328 L N -1.043 120.158 121.223 -0.037 0.000 2.408 328 L HA 0.597 5.031 4.340 0.155 0.000 0.268 328 L C -2.041 174.805 176.870 -0.040 0.000 0.986 328 L CA -1.750 53.063 54.840 -0.044 0.000 0.820 328 L CB 1.588 43.608 42.059 -0.064 0.000 1.303 328 L HN -0.001 nan 8.230 nan 0.000 0.411 329 P HA 0.000 nan 4.420 nan 0.000 0.202 329 P C -0.861 176.418 177.300 -0.036 0.000 1.149 329 P CA 1.536 64.617 63.100 -0.031 0.000 0.931 329 P CB 0.098 31.781 31.700 -0.029 0.000 0.762 330 A N -1.269 121.526 122.820 -0.041 0.000 2.322 330 A HA 0.636 5.050 4.320 0.155 0.000 0.327 330 A C -2.408 175.138 177.584 -0.063 0.000 1.134 330 A CA -1.600 50.410 52.037 -0.045 0.000 0.831 330 A CB 0.002 nan 19.000 nan 0.000 1.288 330 A HN 0.064 nan 8.150 nan 0.000 0.472 331 P HA 0.447 nan 4.420 nan 0.000 0.275 331 P C -0.914 176.318 177.300 -0.115 0.000 1.266 331 P CA -0.075 62.962 63.100 -0.104 0.000 0.793 331 P CB 0.654 32.291 31.700 -0.105 0.000 1.074 332 I N 0.216 120.693 120.570 -0.155 0.000 2.441 332 I HA 0.328 4.591 4.170 0.155 0.000 0.295 332 I C 0.601 176.606 176.117 -0.187 0.000 0.994 332 I CA -0.524 60.681 61.300 -0.158 0.000 1.144 332 I CB 1.512 39.406 38.000 -0.177 0.000 1.314 332 I HN 0.210 nan 8.210 nan 0.000 0.445 333 E N 5.710 125.815 120.200 -0.158 0.000 2.210 333 E HA 0.480 4.923 4.350 0.155 0.000 0.266 333 E C -1.142 175.370 176.600 -0.148 0.000 0.883 333 E CA -1.058 55.237 56.400 -0.176 0.000 0.761 333 E CB 2.402 32.016 29.700 -0.145 0.000 1.156 333 E HN 0.248 nan 8.360 nan 0.000 0.412 334 K N 1.894 122.194 120.400 -0.168 0.000 2.443 334 K HA 0.402 4.815 4.320 0.155 0.000 0.252 334 K C -0.490 176.051 176.600 -0.098 0.000 0.933 334 K CA -0.531 55.686 56.287 -0.118 0.000 0.792 334 K CB 2.105 34.530 32.500 -0.124 0.000 1.185 334 K HN 0.724 nan 8.250 nan 0.000 0.425 335 T N -0.254 114.277 114.554 -0.039 0.000 2.942 335 T HA 0.825 5.268 4.350 0.155 0.000 0.289 335 T C -0.092 174.646 174.700 0.063 0.000 1.044 335 T CA -0.809 61.300 62.100 0.014 0.000 1.023 335 T CB 1.514 70.392 68.868 0.016 0.000 1.123 335 T HN 0.567 nan 8.240 nan 0.000 0.512 336 I N 0.899 121.554 120.570 0.143 0.000 2.908 336 I HA 0.598 4.861 4.170 0.155 0.000 0.300 336 I C -1.603 174.636 176.117 0.204 0.000 1.385 336 I CA -0.397 61.008 61.300 0.173 0.000 1.004 336 I CB 2.158 40.291 38.000 0.222 0.000 1.309 336 I HN 1.190 nan 8.210 nan 0.000 0.449 337 S N 4.747 120.485 115.700 0.063 0.000 2.537 337 S HA 0.393 4.956 4.470 0.155 0.000 0.271 337 S C -1.020 173.385 174.600 -0.325 0.000 1.148 337 S CA -1.062 57.006 58.200 -0.220 0.000 0.868 337 S CB 1.635 64.754 63.200 -0.135 0.000 1.115 337 S HN 0.857 nan 8.310 nan 0.000 0.461 338 K N 1.427 121.345 120.400 -0.804 0.000 2.559 338 K HA 0.292 4.705 4.320 0.155 0.000 0.279 338 K C 0.467 176.997 176.600 -0.117 0.000 0.967 338 K CA 0.311 56.373 56.287 -0.375 0.000 1.000 338 K CB 0.024 32.174 32.500 -0.583 0.000 0.890 338 K HN 1.080 nan 8.250 nan 0.000 0.501 339 A N 4.309 127.136 122.820 0.011 0.000 2.550 339 A HA -0.022 4.392 4.320 0.155 0.000 0.263 339 A C -0.245 177.412 177.584 0.121 0.000 1.065 339 A CA 0.224 52.298 52.037 0.063 0.000 0.786 339 A CB -0.334 18.691 19.000 0.041 0.000 0.985 339 A HN 0.738 nan 8.150 nan 0.000 0.518 340 K N 1.501 121.968 120.400 0.113 0.000 2.380 340 K HA 0.443 4.856 4.320 0.155 0.000 0.267 340 K C 0.582 177.314 176.600 0.219 0.000 0.990 340 K CA 0.888 57.244 56.287 0.116 0.000 0.946 340 K CB 0.468 33.003 32.500 0.059 0.000 0.937 340 K HN 1.348 nan 8.250 nan 0.000 0.491 341 G N -0.843 108.030 108.800 0.121 0.000 2.379 341 G HA2 0.154 4.207 3.960 0.155 0.000 0.609 341 G HA3 0.154 4.207 3.960 0.155 0.000 0.609 341 G C -0.961 173.902 174.900 -0.062 0.000 1.484 341 G CA -0.673 44.413 45.100 -0.025 0.000 0.921 341 G HN 0.655 nan 8.290 nan 0.000 0.658 342 Q N 1.323 121.022 119.800 -0.169 0.000 2.275 342 Q HA 0.500 4.933 4.340 0.155 0.000 0.293 342 Q C -1.833 174.153 176.000 -0.024 0.000 1.129 342 Q CA 0.104 55.857 55.803 -0.084 0.000 0.971 342 Q CB -0.693 nan 28.738 nan 0.000 1.098 342 Q HN 0.659 nan 8.270 nan 0.000 0.386 343 P HA 0.244 nan 4.420 nan 0.000 0.268 343 P C -0.570 176.872 177.300 0.238 0.000 1.205 343 P CA -0.108 63.149 63.100 0.262 0.000 0.771 343 P CB 0.707 32.536 31.700 0.216 0.000 0.858 344 R N 1.882 122.585 120.500 0.339 0.000 2.532 344 R HA 0.239 4.673 4.340 0.155 0.000 0.297 344 R C -0.288 176.159 176.300 0.246 0.000 0.984 344 R CA -0.776 55.471 56.100 0.244 0.000 0.884 344 R CB 2.032 32.461 30.300 0.214 0.000 1.182 344 R HN 0.538 nan 8.270 nan 0.000 0.442 345 E N 5.378 125.684 120.200 0.177 0.000 2.324 345 E HA 0.113 4.556 4.350 0.155 0.000 0.271 345 E C -1.921 174.720 176.600 0.070 0.000 1.028 345 E CA -1.525 54.960 56.400 0.141 0.000 0.890 345 E CB 0.786 30.553 29.700 0.112 0.000 1.004 345 E HN 0.194 nan 8.360 nan 0.000 0.431 346 P HA 0.044 nan 4.420 nan 0.000 0.278 346 P C -1.275 175.989 177.300 -0.061 0.000 1.238 346 P CA -0.124 62.982 63.100 0.009 0.000 0.794 346 P CB 0.807 32.444 31.700 -0.106 0.000 0.955 347 Q N 0.783 120.525 119.800 -0.096 0.000 2.314 347 Q HA 0.447 4.880 4.340 0.155 0.000 0.259 347 Q C -0.683 174.986 176.000 -0.552 0.000 0.951 347 Q CA -0.903 54.714 55.803 -0.310 0.000 0.909 347 Q CB 1.654 30.241 28.738 -0.251 0.000 1.236 347 Q HN 0.213 nan 8.270 nan 0.000 0.444 348 V N 3.924 123.480 119.914 -0.598 0.000 2.347 348 V HA 0.325 4.538 4.120 0.155 0.000 0.280 348 V C -1.089 174.669 176.094 -0.561 0.000 1.021 348 V CA -0.679 61.326 62.300 -0.493 0.000 0.847 348 V CB 0.025 31.668 31.823 -0.299 0.000 0.990 348 V HN 0.600 nan 8.190 nan 0.000 0.444 349 Y N 2.178 122.477 120.300 -0.002 0.000 2.364 349 Y HA 0.600 5.244 4.550 0.156 0.000 0.340 349 Y C 0.721 176.663 175.900 0.071 0.000 0.975 349 Y CA -1.150 56.970 58.100 0.033 0.000 1.089 349 Y CB 2.012 40.496 38.460 0.041 0.000 1.192 349 Y HN 0.677 nan 8.280 nan 0.000 0.454 350 T N 2.486 117.186 114.554 0.243 0.000 2.829 350 T HA 0.832 5.275 4.350 0.155 0.000 0.282 350 T C -0.739 174.103 174.700 0.237 0.000 0.990 350 T CA -0.803 61.444 62.100 0.245 0.000 1.028 350 T CB 0.724 69.731 68.868 0.232 0.000 0.951 350 T HN 0.495 nan 8.240 nan 0.000 0.460 351 L N 3.957 125.313 121.223 0.222 0.000 2.381 351 L HA 0.546 4.979 4.340 0.155 0.000 0.274 351 L C -2.305 174.598 176.870 0.056 0.000 0.988 351 L CA -2.559 52.366 54.840 0.142 0.000 0.824 351 L CB 2.297 44.434 42.059 0.130 0.000 1.263 351 L HN 0.465 nan 8.230 nan 0.000 0.410 352 P HA 0.227 nan 4.420 nan 0.000 0.274 352 P C -2.631 174.516 177.300 -0.255 0.000 1.260 352 P CA -1.179 61.827 63.100 -0.157 0.000 0.793 352 P CB -0.234 31.518 31.700 0.086 0.000 1.048 353 P HA 0.014 nan 4.420 nan 0.000 0.272 353 P C 0.217 177.408 177.300 -0.182 0.000 1.240 353 P CA 0.025 62.915 63.100 -0.349 0.000 0.791 353 P CB 0.318 31.722 31.700 -0.495 0.000 0.978 354 S N 0.214 115.834 115.700 -0.133 0.000 2.579 354 S HA -0.002 4.561 4.470 0.155 0.000 0.275 354 S C 1.650 176.218 174.600 -0.053 0.000 1.345 354 S CA -0.333 57.821 58.200 -0.076 0.000 1.031 354 S CB 0.325 63.484 63.200 -0.069 0.000 0.892 354 S HN 0.444 nan 8.310 nan 0.000 0.529 355 R N 2.461 122.948 120.500 -0.022 0.000 2.193 355 R HA -0.026 4.408 4.340 0.155 0.000 0.229 355 R C 1.738 178.032 176.300 -0.010 0.000 1.110 355 R CA 2.267 58.366 56.100 -0.002 0.000 0.988 355 R CB -1.319 28.986 30.300 0.008 0.000 0.871 355 R HN 0.917 nan 8.270 nan 0.000 0.458 356 E N -0.620 119.566 120.200 -0.024 0.000 2.190 356 E HA -0.033 4.410 4.350 0.155 0.000 0.191 356 E C 1.873 178.453 176.600 -0.034 0.000 0.978 356 E CA 0.857 57.242 56.400 -0.025 0.000 0.839 356 E CB -0.095 29.588 29.700 -0.027 0.000 0.787 356 E HN 0.575 nan 8.360 nan 0.000 0.473 357 E N 0.440 120.608 120.200 -0.052 0.000 2.516 357 E HA -0.136 4.308 4.350 0.155 0.000 0.199 357 E C 1.573 178.138 176.600 -0.057 0.000 1.069 357 E CA 0.141 56.502 56.400 -0.065 0.000 0.876 357 E CB 0.153 29.793 29.700 -0.100 0.000 0.843 357 E HN 0.080 nan 8.360 nan 0.000 0.530 358 M N 0.002 119.580 119.600 -0.036 0.000 2.374 358 M HA -0.084 4.490 4.480 0.155 0.000 0.264 358 M C 1.877 178.175 176.300 -0.004 0.000 1.067 358 M CA 1.268 56.562 55.300 -0.011 0.000 1.103 358 M CB -0.338 32.273 32.600 0.018 0.000 1.402 358 M HN 0.009 nan 8.290 nan 0.000 0.444 359 T N -0.092 114.456 114.554 -0.010 0.000 2.635 359 T HA -0.141 4.302 4.350 0.155 0.000 0.267 359 T C 1.015 175.710 174.700 -0.010 0.000 1.040 359 T CA 1.254 63.350 62.100 -0.007 0.000 1.156 359 T CB -0.263 68.598 68.868 -0.012 0.000 0.863 359 T HN 0.279 nan 8.240 nan 0.000 0.430 360 K N 1.396 121.784 120.400 -0.021 0.000 2.344 360 K HA 0.081 4.494 4.320 0.155 0.000 0.260 360 K C 1.322 177.912 176.600 -0.017 0.000 0.988 360 K CA 0.154 56.427 56.287 -0.024 0.000 0.909 360 K CB -0.051 32.426 32.500 -0.039 0.000 0.968 360 K HN 0.431 nan 8.250 nan 0.000 0.505 361 N N 0.059 118.750 118.700 -0.016 0.000 2.300 361 N HA -0.068 4.765 4.740 0.155 0.000 0.179 361 N C 0.384 175.886 175.510 -0.013 0.000 1.016 361 N CA 0.869 53.915 53.050 -0.006 0.000 0.876 361 N CB 0.238 38.722 38.487 -0.004 0.000 0.979 361 N HN 0.437 nan 8.380 nan 0.000 0.432 362 Q N 0.149 119.928 119.800 -0.035 0.000 2.297 362 Q HA 0.592 5.025 4.340 0.155 0.000 0.269 362 Q C -0.864 175.078 176.000 -0.098 0.000 1.051 362 Q CA -0.961 54.808 55.803 -0.058 0.000 0.869 362 Q CB 2.702 31.401 28.738 -0.065 0.000 1.346 362 Q HN -0.037 nan 8.270 nan 0.000 0.457 363 V N -2.584 117.237 119.914 -0.155 0.000 3.160 363 V HA 0.712 4.925 4.120 0.155 0.000 0.310 363 V C -0.722 175.191 176.094 -0.303 0.000 1.181 363 V CA -0.925 61.234 62.300 -0.235 0.000 1.047 363 V CB 2.101 33.731 31.823 -0.321 0.000 1.068 363 V HN 0.696 nan 8.190 nan 0.000 0.441 364 S N 2.135 117.639 115.700 -0.326 0.000 2.451 364 S HA 0.773 5.336 4.470 0.155 0.000 0.301 364 S C -0.565 173.778 174.600 -0.427 0.000 1.116 364 S CA -0.532 57.467 58.200 -0.334 0.000 1.093 364 S CB 1.004 64.068 63.200 -0.227 0.000 1.017 364 S HN 0.648 nan 8.310 nan 0.000 0.482 365 L N 2.958 123.878 121.223 -0.505 0.000 2.305 365 L HA 0.499 4.932 4.340 0.155 0.000 0.284 365 L C -0.125 176.567 176.870 -0.296 0.000 1.013 365 L CA -0.444 54.100 54.840 -0.493 0.000 0.819 365 L CB 1.568 43.205 42.059 -0.704 0.000 1.227 365 L HN 0.511 nan 8.230 nan 0.000 0.417 366 T N 1.595 116.149 114.554 0.000 0.000 2.779 366 T HA 0.229 4.673 4.350 0.155 0.000 0.280 366 T C -0.707 174.261 174.700 0.447 0.000 0.987 366 T CA -0.305 61.931 62.100 0.225 0.000 0.966 366 T CB 1.430 70.387 68.868 0.148 0.000 0.933 366 T HN 0.599 nan 8.240 nan 0.000 0.442 367 c N 6.001 124.953 118.600 0.587 0.000 2.271 367 c HA 0.686 5.349 4.570 0.155 0.000 0.323 367 c C -0.202 174.058 174.090 0.283 0.000 1.245 367 c CA -0.999 55.557 56.329 0.378 0.000 1.548 367 c CB -1.417 41.176 42.510 0.138 0.000 2.214 367 c HN 0.834 nan 8.230 nan 0.000 0.477 368 L N 8.283 129.637 121.223 0.220 0.000 2.260 368 L HA 0.667 5.101 4.340 0.155 0.000 0.289 368 L C -0.637 176.220 176.870 -0.021 0.000 1.057 368 L CA 0.396 55.244 54.840 0.013 0.000 0.811 368 L CB 1.000 43.150 42.059 0.152 0.000 1.184 368 L HN 0.494 nan 8.230 nan 0.000 0.429 369 V N 5.875 125.757 119.914 -0.053 0.000 2.378 369 V HA 0.700 4.914 4.120 0.155 0.000 0.288 369 V C -0.381 175.834 176.094 0.202 0.000 1.016 369 V CA -0.533 61.778 62.300 0.018 0.000 0.840 369 V CB 1.320 33.143 31.823 0.001 0.000 0.994 369 V HN 0.910 nan 8.190 nan 0.000 0.431 370 K N 2.409 122.912 120.400 0.172 0.000 2.556 370 K HA 0.841 5.254 4.320 0.155 0.000 0.274 370 K C 0.193 176.865 176.600 0.120 0.000 0.966 370 K CA -0.133 56.264 56.287 0.183 0.000 0.865 370 K CB 1.778 34.350 32.500 0.119 0.000 1.444 370 K HN 1.072 nan 8.250 nan 0.000 0.433 371 G N 0.288 109.092 108.800 0.008 0.000 2.131 371 G HA2 -0.171 3.882 3.960 0.155 0.000 0.223 371 G HA3 -0.171 3.882 3.960 0.155 0.000 0.223 371 G C -0.439 174.495 174.900 0.056 0.000 0.990 371 G CA 0.202 45.314 45.100 0.019 0.000 0.671 371 G HN 0.857 nan 8.290 nan 0.000 0.521 372 F N -0.771 119.194 119.950 0.025 0.000 2.440 372 F HA 0.891 5.514 4.527 0.159 0.000 0.328 372 F C -0.257 175.654 175.800 0.186 0.000 1.070 372 F CA -2.579 55.389 58.000 -0.053 0.000 1.011 372 F CB 1.205 39.945 39.000 -0.433 0.000 1.226 372 F HN 0.183 nan 8.300 nan 0.000 0.491 373 Y N 2.630 123.163 120.300 0.390 0.000 2.474 373 Y HA 0.401 5.046 4.550 0.158 0.000 0.326 373 Y C -2.848 173.338 175.900 0.476 0.000 1.160 373 Y CA -2.086 56.267 58.100 0.422 0.000 1.056 373 Y CB 2.293 40.900 38.460 0.245 0.000 1.330 373 Y HN 0.556 nan 8.280 nan 0.000 0.447 374 P HA 0.168 nan 4.420 nan 0.000 0.297 374 P C -0.017 177.279 177.300 -0.006 0.000 1.303 374 P CA 0.038 62.879 63.100 -0.432 0.000 0.753 374 P CB 1.189 32.753 31.700 -0.228 0.000 1.281 375 S N -1.502 114.033 115.700 -0.276 0.000 2.383 375 S HA -0.078 4.485 4.470 0.155 0.000 0.227 375 S C 0.092 174.641 174.600 -0.085 0.000 1.026 375 S CA 0.964 58.988 58.200 -0.293 0.000 0.981 375 S CB -1.152 61.587 63.200 -0.770 0.000 0.818 375 S HN 0.544 nan 8.310 nan 0.000 0.472 376 D N 1.413 121.766 120.400 -0.078 0.000 2.899 376 D HA 0.178 4.912 4.640 0.155 0.000 0.254 376 D C -0.366 175.907 176.300 -0.046 0.000 1.320 376 D CA 0.772 54.741 54.000 -0.053 0.000 0.929 376 D CB -0.167 40.619 40.800 -0.022 0.000 1.148 376 D HN 0.285 nan 8.370 nan 0.000 0.571 377 I N 0.075 120.588 120.570 -0.095 0.000 3.195 377 I HA 0.699 4.962 4.170 0.155 0.000 0.313 377 I C -1.677 174.368 176.117 -0.120 0.000 1.237 377 I CA -0.972 60.240 61.300 -0.147 0.000 0.963 377 I CB 1.771 39.504 38.000 -0.445 0.000 1.278 377 I HN 0.343 nan 8.210 nan 0.000 0.460 378 A N 3.702 126.450 122.820 -0.119 0.000 2.540 378 A HA 0.730 5.144 4.320 0.155 0.000 0.297 378 A C -2.059 175.476 177.584 -0.082 0.000 1.056 378 A CA -0.422 51.576 52.037 -0.064 0.000 0.700 378 A CB 1.648 20.634 19.000 -0.023 0.000 1.280 378 A HN 0.408 nan 8.150 nan 0.000 0.398 379 V N 1.834 121.718 119.914 -0.048 0.000 2.577 379 V HA 0.648 4.861 4.120 0.155 0.000 0.303 379 V C -0.561 175.497 176.094 -0.060 0.000 1.042 379 V CA -0.506 61.729 62.300 -0.108 0.000 0.872 379 V CB 1.600 33.359 31.823 -0.106 0.000 0.998 379 V HN 0.980 nan 8.190 nan 0.000 0.423 380 E N 2.624 122.701 120.200 -0.206 0.000 2.340 380 E HA 0.552 4.996 4.350 0.155 0.000 0.273 380 E C -1.727 174.591 176.600 -0.470 0.000 0.891 380 E CA -0.746 55.517 56.400 -0.228 0.000 0.757 380 E CB 2.490 32.179 29.700 -0.017 0.000 1.231 380 E HN 0.558 nan 8.360 nan 0.000 0.439 381 W N 0.888 121.813 121.300 -0.625 0.000 2.485 381 W HA 0.505 5.237 4.660 0.120 0.000 0.364 381 W C 0.076 176.516 176.519 -0.131 0.000 1.171 381 W CA -0.133 57.003 57.345 -0.349 0.000 1.304 381 W CB 1.221 30.427 29.460 -0.423 0.000 1.335 381 W HN 0.389 nan 8.180 nan 0.000 0.643 382 E N -0.614 119.755 120.200 0.283 0.000 2.388 382 E HA 0.441 4.884 4.350 0.155 0.000 0.280 382 E C -0.066 176.652 176.600 0.197 0.000 1.019 382 E CA -0.147 56.373 56.400 0.199 0.000 0.806 382 E CB 1.553 31.317 29.700 0.106 0.000 1.246 382 E HN 0.432 nan 8.360 nan 0.000 0.443 383 S N 0.196 115.941 115.700 0.075 0.000 2.604 383 S HA 0.231 4.794 4.470 0.155 0.000 0.235 383 S C 0.566 175.094 174.600 -0.120 0.000 1.043 383 S CA 0.756 58.866 58.200 -0.150 0.000 0.997 383 S CB 0.431 63.494 63.200 -0.229 0.000 0.956 383 S HN 0.294 nan 8.310 nan 0.000 0.535 384 N N -1.586 117.095 118.700 -0.033 0.000 3.186 384 N HA 0.220 5.053 4.740 0.155 0.000 0.282 384 N C 0.703 176.214 175.510 0.001 0.000 1.349 384 N CA 0.404 53.438 53.050 -0.027 0.000 1.202 384 N CB -0.496 37.968 38.487 -0.039 0.000 2.987 384 N HN 0.357 nan 8.380 nan 0.000 1.046 385 G N -0.333 108.468 108.800 0.002 0.000 3.314 385 G HA2 0.475 4.529 3.960 0.155 0.000 0.238 385 G HA3 0.475 4.529 3.960 0.155 0.000 0.238 385 G C 0.192 175.105 174.900 0.021 0.000 1.184 385 G CA 1.385 46.491 45.100 0.009 0.000 0.806 385 G HN 0.979 nan 8.290 nan 0.000 0.536 386 Q N 0.627 120.447 119.800 0.033 0.000 2.345 386 Q HA 0.718 5.151 4.340 0.155 0.000 0.275 386 Q C -3.256 172.791 176.000 0.078 0.000 1.063 386 Q CA -1.811 54.023 55.803 0.052 0.000 0.819 386 Q CB 2.170 30.938 28.738 0.051 0.000 1.356 386 Q HN 0.163 nan 8.270 nan 0.000 0.418 387 P HA 0.300 nan 4.420 nan 0.000 0.292 387 P C -0.756 176.653 177.300 0.182 0.000 1.287 387 P CA -0.237 62.944 63.100 0.135 0.000 0.800 387 P CB 1.129 32.911 31.700 0.137 0.000 0.945 388 E N 2.952 123.283 120.200 0.218 0.000 2.502 388 E HA -0.022 4.421 4.350 0.155 0.000 0.261 388 E C 1.059 177.859 176.600 0.333 0.000 0.974 388 E CA 0.395 56.950 56.400 0.259 0.000 0.936 388 E CB 0.420 30.290 29.700 0.284 0.000 0.926 388 E HN 0.407 nan 8.360 nan 0.000 0.459 389 N N 2.020 120.879 118.700 0.265 0.000 2.368 389 N HA -0.096 4.738 4.740 0.155 0.000 0.178 389 N C 0.328 175.960 175.510 0.204 0.000 1.021 389 N CA 0.328 53.518 53.050 0.235 0.000 0.875 389 N CB 0.088 38.650 38.487 0.125 0.000 1.020 389 N HN 0.430 nan 8.380 nan 0.000 0.433 390 N N 0.438 119.237 118.700 0.165 0.000 2.482 390 N HA 0.070 4.904 4.740 0.155 0.000 0.242 390 N C -1.609 173.968 175.510 0.113 0.000 1.100 390 N CA -0.213 52.876 53.050 0.066 0.000 0.946 390 N CB -0.034 38.458 38.487 0.008 0.000 1.227 390 N HN 0.131 nan 8.380 nan 0.000 0.508 391 Y N 1.134 121.406 120.300 -0.046 0.000 2.393 391 Y HA 0.402 4.986 4.550 0.058 0.000 0.320 391 Y C -1.983 173.941 175.900 0.040 0.000 1.241 391 Y CA -1.242 56.821 58.100 -0.061 0.000 1.122 391 Y CB 0.544 38.949 38.460 -0.092 0.000 1.322 391 Y HN -0.028 nan 8.280 nan 0.000 0.441 392 K N 2.656 123.077 120.400 0.036 0.000 2.267 392 K HA 0.743 5.156 4.320 0.155 0.000 0.246 392 K C -1.185 175.533 176.600 0.196 0.000 0.954 392 K CA -0.916 55.379 56.287 0.014 0.000 0.824 392 K CB 2.450 34.945 32.500 -0.009 0.000 1.167 392 K HN 0.900 nan 8.250 nan 0.000 0.431 393 T N 1.141 115.800 114.554 0.175 0.000 2.841 393 T HA 0.245 4.689 4.350 0.155 0.000 0.283 393 T C -0.054 174.733 174.700 0.145 0.000 1.000 393 T CA -0.631 61.602 62.100 0.222 0.000 0.977 393 T CB 1.497 70.508 68.868 0.238 0.000 0.979 393 T HN 0.691 nan 8.240 nan 0.000 0.446 394 T N 2.130 116.785 114.554 0.168 0.000 2.828 394 T HA 0.490 4.933 4.350 0.155 0.000 0.290 394 T C -2.294 172.458 174.700 0.088 0.000 1.019 394 T CA -1.432 60.744 62.100 0.127 0.000 1.031 394 T CB 0.351 69.321 68.868 0.170 0.000 1.001 394 T HN 0.268 nan 8.240 nan 0.000 0.531 395 P HA 0.357 nan 4.420 nan 0.000 0.275 395 P C -2.763 174.529 177.300 -0.014 0.000 1.266 395 P CA -1.683 61.423 63.100 0.010 0.000 0.793 395 P CB -0.943 30.755 31.700 -0.003 0.000 1.074 396 P HA 0.148 nan 4.420 nan 0.000 0.276 396 P C -0.753 176.520 177.300 -0.045 0.000 1.230 396 P CA 0.156 63.209 63.100 -0.079 0.000 0.776 396 P CB 0.396 31.909 31.700 -0.312 0.000 0.888 397 V N 4.646 124.456 119.914 -0.173 0.000 2.448 397 V HA 0.197 4.410 4.120 0.155 0.000 0.295 397 V C 0.050 176.064 176.094 -0.134 0.000 1.025 397 V CA -0.875 61.286 62.300 -0.232 0.000 0.859 397 V CB 1.682 33.084 31.823 -0.702 0.000 0.988 397 V HN 0.383 nan 8.190 nan 0.000 0.431 398 L N 4.830 125.988 121.223 -0.108 0.000 2.418 398 L HA 0.301 4.734 4.340 0.155 0.000 0.274 398 L C 0.480 177.212 176.870 -0.230 0.000 1.135 398 L CA 0.803 55.309 54.840 -0.558 0.000 0.870 398 L CB 0.239 42.010 42.059 -0.481 0.000 1.154 398 L HN 0.691 nan 8.230 nan 0.000 0.462 399 D N 1.208 121.491 120.400 -0.196 0.000 2.425 399 D HA 0.116 4.850 4.640 0.155 0.000 0.274 399 D C 0.958 177.234 176.300 -0.040 0.000 1.242 399 D CA 0.660 54.679 54.000 0.032 0.000 1.060 399 D CB 1.385 42.241 40.800 0.093 0.000 1.112 399 D HN 0.639 nan 8.370 nan 0.000 0.561 400 S N -0.793 114.903 115.700 -0.007 0.000 2.496 400 S HA -0.090 4.474 4.470 0.155 0.000 0.224 400 S C 0.618 175.196 174.600 -0.038 0.000 0.996 400 S CA 0.321 58.508 58.200 -0.021 0.000 0.927 400 S CB -0.061 63.135 63.200 -0.007 0.000 0.774 400 S HN 0.471 nan 8.310 nan 0.000 0.524 401 D N 0.512 120.885 120.400 -0.045 0.000 2.738 401 D HA 0.354 5.088 4.640 0.155 0.000 0.246 401 D C 1.184 177.442 176.300 -0.070 0.000 1.270 401 D CA -0.056 53.916 54.000 -0.047 0.000 0.833 401 D CB -0.499 40.283 40.800 -0.030 0.000 1.040 401 D HN 0.345 nan 8.370 nan 0.000 0.487 402 G N -0.411 108.327 108.800 -0.103 0.000 2.200 402 G HA2 -0.315 3.738 3.960 0.155 0.000 0.268 402 G HA3 -0.315 3.738 3.960 0.155 0.000 0.268 402 G C 0.396 175.213 174.900 -0.139 0.000 0.986 402 G CA 0.771 45.795 45.100 -0.127 0.000 0.677 402 G HN 0.710 nan 8.290 nan 0.000 0.532 403 S N -1.080 114.524 115.700 -0.160 0.000 2.651 403 S HA 0.828 5.391 4.470 0.155 0.000 0.291 403 S C -0.139 174.234 174.600 -0.378 0.000 1.141 403 S CA -0.747 57.368 58.200 -0.141 0.000 1.027 403 S CB 0.790 63.955 63.200 -0.058 0.000 1.043 403 S HN 0.270 nan 8.310 nan 0.000 0.530 404 F N 2.508 122.188 119.950 -0.448 0.000 2.450 404 F HA 0.702 5.324 4.527 0.158 0.000 0.328 404 F C 0.106 175.335 175.800 -0.951 0.000 1.068 404 F CA -0.639 56.927 58.000 -0.724 0.000 1.007 404 F CB 1.409 39.867 39.000 -0.903 0.000 1.251 404 F HN 0.651 nan 8.300 nan 0.000 0.492 405 F N 0.907 120.650 119.950 -0.344 0.000 2.692 405 F HA 0.901 5.520 4.527 0.154 0.000 0.320 405 F C -1.990 173.866 175.800 0.093 0.000 1.123 405 F CA -1.787 56.116 58.000 -0.162 0.000 0.961 405 F CB 1.469 40.395 39.000 -0.123 0.000 1.383 405 F HN 0.404 nan 8.300 nan 0.000 0.483 406 L N -0.741 120.689 121.223 0.344 0.000 2.789 406 L HA 0.628 5.061 4.340 0.155 0.000 0.258 406 L C -2.459 174.521 176.870 0.182 0.000 0.966 406 L CA -1.312 53.667 54.840 0.232 0.000 0.916 406 L CB 0.912 43.097 42.059 0.209 0.000 1.475 406 L HN 0.777 nan 8.230 nan 0.000 0.418 407 Y N -0.202 120.283 120.300 0.308 0.000 2.509 407 Y HA 0.827 5.468 4.550 0.152 0.000 0.341 407 Y C 0.312 176.358 175.900 0.244 0.000 1.038 407 Y CA -0.456 57.805 58.100 0.268 0.000 1.089 407 Y CB 2.498 41.104 38.460 0.244 0.000 1.241 407 Y HN 0.814 nan 8.280 nan 0.000 0.468 408 S N 2.269 118.253 115.700 0.473 0.000 2.521 408 S HA 0.501 5.064 4.470 0.155 0.000 0.295 408 S C -1.349 173.568 174.600 0.528 0.000 1.098 408 S CA -0.858 57.647 58.200 0.509 0.000 0.999 408 S CB 0.713 64.247 63.200 0.557 0.000 1.034 408 S HN 0.620 nan 8.310 nan 0.000 0.483 409 K N 4.410 125.008 120.400 0.329 0.000 2.483 409 K HA 0.490 4.903 4.320 0.155 0.000 0.256 409 K C -1.522 174.971 176.600 -0.179 0.000 0.961 409 K CA -0.749 55.570 56.287 0.052 0.000 0.873 409 K CB 0.985 33.497 32.500 0.021 0.000 1.107 409 K HN 0.513 nan 8.250 nan 0.000 0.432 410 L N 4.442 125.258 121.223 -0.678 0.000 2.259 410 L HA 0.326 4.760 4.340 0.155 0.000 0.288 410 L C -0.742 175.803 176.870 -0.543 0.000 1.051 410 L CA 0.308 54.648 54.840 -0.833 0.000 0.824 410 L CB 1.256 42.250 42.059 -1.776 0.000 1.206 410 L HN 0.583 nan 8.230 nan 0.000 0.429 411 T N 5.215 119.587 114.554 -0.303 0.000 2.814 411 T HA 0.518 4.961 4.350 0.155 0.000 0.297 411 T C -0.357 174.201 174.700 -0.236 0.000 0.956 411 T CA -0.023 61.933 62.100 -0.240 0.000 1.123 411 T CB 0.537 69.323 68.868 -0.138 0.000 0.902 411 T HN 0.575 nan 8.240 nan 0.000 0.528 412 V N 0.464 120.226 119.914 -0.253 0.000 2.808 412 V HA 0.489 4.702 4.120 0.155 0.000 0.308 412 V C -0.731 175.311 176.094 -0.087 0.000 1.099 412 V CA -1.385 60.804 62.300 -0.186 0.000 0.920 412 V CB 2.085 33.693 31.823 -0.358 0.000 1.014 412 V HN 0.557 nan 8.190 nan 0.000 0.425 413 D N 3.169 123.568 120.400 -0.003 0.000 2.502 413 D HA 0.029 4.762 4.640 0.155 0.000 0.249 413 D C 1.168 177.513 176.300 0.075 0.000 1.188 413 D CA 0.612 54.630 54.000 0.031 0.000 0.890 413 D CB 1.429 42.261 40.800 0.054 0.000 1.140 413 D HN 0.859 nan 8.370 nan 0.000 0.505 414 K N 2.099 122.533 120.400 0.056 0.000 2.259 414 K HA -0.287 4.127 4.320 0.155 0.000 0.206 414 K C 1.653 178.359 176.600 0.177 0.000 1.044 414 K CA 1.682 58.038 56.287 0.114 0.000 0.931 414 K CB 0.146 32.688 32.500 0.069 0.000 0.726 414 K HN 0.461 nan 8.250 nan 0.000 0.467 415 S N 0.553 116.328 115.700 0.125 0.000 2.344 415 S HA -0.177 4.386 4.470 0.155 0.000 0.217 415 S C 1.861 176.548 174.600 0.145 0.000 1.033 415 S CA 0.997 59.264 58.200 0.113 0.000 1.017 415 S CB -0.524 62.724 63.200 0.079 0.000 0.941 415 S HN 0.400 nan 8.310 nan 0.000 0.430 416 R N -0.011 120.595 120.500 0.177 0.000 2.133 416 R HA -0.132 4.301 4.340 0.155 0.000 0.247 416 R C 2.257 178.746 176.300 0.315 0.000 1.151 416 R CA 1.792 58.035 56.100 0.238 0.000 0.971 416 R CB -0.511 29.985 30.300 0.327 0.000 0.866 416 R HN 0.752 nan 8.270 nan 0.000 0.447 417 W N 1.792 123.181 121.300 0.148 0.000 2.407 417 W HA -0.157 4.594 4.660 0.151 0.000 0.305 417 W C 1.420 178.002 176.519 0.105 0.000 1.196 417 W CA 1.271 58.702 57.345 0.143 0.000 1.311 417 W CB -0.063 29.411 29.460 0.025 0.000 1.135 417 W HN 0.169 nan 8.180 nan 0.000 0.514 418 Q N 0.350 120.163 119.800 0.022 0.000 2.172 418 Q HA -0.198 4.236 4.340 0.155 0.000 0.200 418 Q C 2.268 178.205 176.000 -0.105 0.000 0.964 418 Q CA 1.304 57.052 55.803 -0.092 0.000 0.855 418 Q CB -0.348 28.421 28.738 0.052 0.000 0.918 418 Q HN 0.464 nan 8.270 nan 0.000 0.444 419 Q N -0.531 119.247 119.800 -0.036 0.000 2.045 419 Q HA -0.173 4.260 4.340 0.155 0.000 0.206 419 Q C 1.256 177.204 176.000 -0.087 0.000 0.991 419 Q CA 1.457 57.239 55.803 -0.035 0.000 0.851 419 Q CB -0.004 28.737 28.738 0.005 0.000 0.911 419 Q HN 0.583 nan 8.270 nan 0.000 0.418 420 G N -0.682 108.040 108.800 -0.131 0.000 2.870 420 G HA2 -0.135 3.918 3.960 0.155 0.000 0.216 420 G HA3 -0.135 3.918 3.960 0.155 0.000 0.216 420 G C -0.397 174.411 174.900 -0.154 0.000 0.973 420 G CA -0.451 44.543 45.100 -0.176 0.000 0.807 420 G HN 0.244 nan 8.290 nan 0.000 0.573 421 N N -0.034 118.606 118.700 -0.101 0.000 2.344 421 N HA 0.329 5.162 4.740 0.155 0.000 0.236 421 N C -0.302 175.088 175.510 -0.200 0.000 1.279 421 N CA 0.587 53.532 53.050 -0.176 0.000 0.882 421 N CB 1.260 39.599 38.487 -0.246 0.000 1.110 421 N HN 0.044 nan 8.380 nan 0.000 0.436 422 V N 2.233 121.948 119.914 -0.331 0.000 2.495 422 V HA 0.461 4.674 4.120 0.155 0.000 0.298 422 V C -0.655 175.225 176.094 -0.358 0.000 1.031 422 V CA -0.573 61.633 62.300 -0.158 0.000 0.871 422 V CB 0.788 32.572 31.823 -0.065 0.000 0.988 422 V HN 0.431 nan 8.190 nan 0.000 0.432 423 F N 1.124 121.202 119.950 0.213 0.000 2.556 423 F HA 0.736 5.347 4.527 0.140 0.000 0.327 423 F C 0.548 176.506 175.800 0.263 0.000 1.059 423 F CA -0.597 57.563 58.000 0.267 0.000 0.953 423 F CB 2.220 41.430 39.000 0.350 0.000 1.227 423 F HN 0.342 nan 8.300 nan 0.000 0.478 424 S N 0.384 116.322 115.700 0.396 0.000 2.557 424 S HA 0.367 4.930 4.470 0.155 0.000 0.291 424 S C -1.393 173.142 174.600 -0.109 0.000 1.116 424 S CA -0.667 57.621 58.200 0.146 0.000 0.992 424 S CB 1.655 64.894 63.200 0.065 0.000 1.028 424 S HN 0.791 nan 8.310 nan 0.000 0.484 425 c N 4.097 122.453 118.600 -0.408 0.000 2.265 425 c HA 0.682 5.346 4.570 0.155 0.000 0.332 425 c C 0.323 174.092 174.090 -0.535 0.000 1.248 425 c CA -0.266 55.516 56.329 -0.912 0.000 1.727 425 c CB -1.284 40.653 42.510 -0.956 0.000 2.348 425 c HN 0.840 nan 8.230 nan 0.000 0.519 426 S N 4.176 119.581 115.700 -0.490 0.000 2.489 426 S HA 0.730 5.293 4.470 0.155 0.000 0.291 426 S C -0.665 173.716 174.600 -0.366 0.000 1.151 426 S CA -0.570 57.409 58.200 -0.368 0.000 1.082 426 S CB 1.576 64.702 63.200 -0.123 0.000 1.019 426 S HN 0.699 nan 8.310 nan 0.000 0.492 427 V N 3.866 123.518 119.914 -0.437 0.000 2.638 427 V HA 0.455 4.668 4.120 0.155 0.000 0.306 427 V C -0.743 175.227 176.094 -0.206 0.000 1.052 427 V CA -0.581 61.540 62.300 -0.298 0.000 0.885 427 V CB 1.672 33.316 31.823 -0.298 0.000 0.999 427 V HN 0.895 nan 8.190 nan 0.000 0.424 428 M N 5.165 124.730 119.600 -0.057 0.000 2.043 428 M HA 0.567 5.140 4.480 0.155 0.000 0.322 428 M C -0.904 175.421 176.300 0.041 0.000 0.962 428 M CA -0.300 55.040 55.300 0.067 0.000 0.927 428 M CB 1.158 33.825 32.600 0.112 0.000 1.466 428 M HN 0.850 nan 8.290 nan 0.000 0.412 429 H N 0.130 119.181 119.070 -0.032 0.000 2.895 429 H HA 0.283 4.931 4.556 0.153 0.000 0.373 429 H C 0.375 175.711 175.328 0.014 0.000 1.174 429 H CA -0.396 55.611 56.048 -0.069 0.000 1.144 429 H CB 1.948 31.622 29.762 -0.147 0.000 1.793 429 H HN 0.730 nan 8.280 nan 0.000 0.551 430 E N 2.646 122.289 120.200 -0.929 0.000 2.037 430 E HA -0.249 4.195 4.350 0.155 0.000 0.214 430 E C 1.158 177.733 176.600 -0.041 0.000 1.041 430 E CA 1.856 57.928 56.400 -0.547 0.000 0.872 430 E CB -0.357 28.991 29.700 -0.587 0.000 0.785 430 E HN 0.686 nan 8.360 nan 0.000 0.476 431 A N 0.896 123.801 122.820 0.141 0.000 2.207 431 A HA 0.064 4.477 4.320 0.155 0.000 0.205 431 A C 0.469 178.247 177.584 0.325 0.000 1.310 431 A CA 0.381 52.629 52.037 0.353 0.000 0.926 431 A CB -0.639 18.619 19.000 0.430 0.000 0.778 431 A HN 0.152 nan 8.150 nan 0.000 0.497 432 L N -2.204 119.204 121.223 0.309 0.000 2.352 432 L HA 0.263 4.696 4.340 0.155 0.000 0.269 432 L C 1.789 178.791 176.870 0.220 0.000 1.034 432 L CA -0.772 54.205 54.840 0.230 0.000 0.806 432 L CB 0.766 42.937 42.059 0.186 0.000 1.244 432 L HN 0.534 nan 8.230 nan 0.000 0.447 433 H N 1.739 120.848 119.070 0.066 0.000 2.265 433 H HA -0.182 4.467 4.556 0.155 0.000 0.293 433 H C 0.331 175.628 175.328 -0.051 0.000 1.089 433 H CA 2.374 58.434 56.048 0.020 0.000 1.244 433 H CB 0.507 30.281 29.762 0.020 0.000 1.355 433 H HN 0.573 nan 8.280 nan 0.000 0.485 434 N N -0.478 118.169 118.700 -0.090 0.000 2.458 434 N HA 0.105 4.938 4.740 0.155 0.000 0.274 434 N C -1.024 174.439 175.510 -0.077 0.000 1.242 434 N CA 0.059 52.955 53.050 -0.256 0.000 0.904 434 N CB 0.025 38.420 38.487 -0.153 0.000 1.206 434 N HN 0.431 nan 8.380 nan 0.000 0.510 435 H N -2.088 117.025 119.070 0.072 0.000 3.010 435 H HA -0.288 4.360 4.556 0.154 0.000 0.272 435 H C -0.788 174.631 175.328 0.151 0.000 1.151 435 H CA 0.925 57.019 56.048 0.077 0.000 1.159 435 H CB -1.388 28.398 29.762 0.041 0.000 1.295 435 H HN 0.467 nan 8.280 nan 0.000 0.344 436 Y N -0.633 119.720 120.300 0.089 0.000 2.597 436 Y HA 0.583 5.221 4.550 0.148 0.000 0.340 436 Y C -0.617 175.301 175.900 0.029 0.000 1.097 436 Y CA -0.107 58.017 58.100 0.040 0.000 1.037 436 Y CB 2.616 41.083 38.460 0.012 0.000 1.305 436 Y HN 0.095 nan 8.280 nan 0.000 0.463 437 T N 3.109 117.150 114.554 -0.855 0.000 2.827 437 T HA 0.329 4.772 4.350 0.155 0.000 0.328 437 T C -2.295 171.907 174.700 -0.831 0.000 1.598 437 T CA -0.585 61.167 62.100 -0.579 0.000 1.043 437 T CB 1.672 70.385 68.868 -0.260 0.000 1.447 437 T HN 0.789 nan 8.240 nan 0.000 0.491 438 Q N 1.785 121.335 119.800 -0.417 0.000 2.331 438 Q HA 0.737 5.171 4.340 0.155 0.000 0.272 438 Q C -1.878 174.026 176.000 -0.161 0.000 1.062 438 Q CA -0.828 54.800 55.803 -0.293 0.000 0.806 438 Q CB 1.554 30.221 28.738 -0.118 0.000 1.312 438 Q HN 0.338 nan 8.270 nan 0.000 0.431 439 K N 1.545 121.851 120.400 -0.156 0.000 2.378 439 K HA 0.752 5.165 4.320 0.155 0.000 0.252 439 K C -1.078 175.513 176.600 -0.014 0.000 0.931 439 K CA -0.067 56.173 56.287 -0.078 0.000 0.794 439 K CB 2.111 34.552 32.500 -0.099 0.000 1.181 439 K HN 0.742 nan 8.250 nan 0.000 0.425 440 S N 2.357 118.089 115.700 0.054 0.000 2.687 440 S HA 0.840 5.404 4.470 0.155 0.000 0.283 440 S C -0.791 173.933 174.600 0.207 0.000 1.170 440 S CA -0.610 57.663 58.200 0.122 0.000 1.008 440 S CB 0.505 63.762 63.200 0.096 0.000 1.026 440 S HN 0.444 nan 8.310 nan 0.000 0.541 441 L N 1.284 122.691 121.223 0.307 0.000 2.493 441 L HA 0.706 5.139 4.340 0.155 0.000 0.265 441 L C -0.705 176.441 176.870 0.460 0.000 0.954 441 L CA -0.385 54.712 54.840 0.428 0.000 0.844 441 L CB 2.235 44.630 42.059 0.559 0.000 1.302 441 L HN 0.727 nan 8.230 nan 0.000 0.405 442 S N 2.736 118.642 115.700 0.344 0.000 2.556 442 S HA 0.433 4.997 4.470 0.155 0.000 0.280 442 S C -0.745 173.671 174.600 -0.307 0.000 1.141 442 S CA -0.634 57.566 58.200 -0.000 0.000 0.883 442 S CB 1.326 64.520 63.200 -0.010 0.000 1.103 442 S HN 0.557 nan 8.310 nan 0.000 0.453 443 L N 0.000 120.638 121.223 -0.975 0.000 2.949 443 L HA 0.000 4.433 4.340 0.155 0.000 0.249 443 L CA 0.000 54.349 54.840 -0.819 0.000 0.813 443 L CB 0.000 41.639 42.059 -0.699 0.000 0.961 443 L HN 0.000 nan 8.230 nan 0.000 0.502