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 1h3y_1_A 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 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 0.000 177.221 177.300 -0.132 0.000 1.155 238 P CA 0.000 63.056 63.100 -0.073 0.000 0.800 238 P CB 0.000 31.656 31.700 -0.073 0.000 0.726 239 S N 0.481 116.058 115.700 -0.205 0.000 2.526 239 S HA 0.884 5.354 4.470 -0.000 0.000 0.293 239 S C -0.050 174.074 174.600 -0.793 0.000 1.092 239 S CA -0.596 57.366 58.200 -0.396 0.000 0.980 239 S CB 1.850 64.875 63.200 -0.293 0.000 1.048 239 S HN 0.619 nan 8.310 nan 0.000 0.483 240 V N 2.529 121.958 119.914 -0.809 0.000 2.716 240 V HA 0.877 4.997 4.120 -0.000 0.000 0.304 240 V C -1.011 174.431 176.094 -1.087 0.000 1.053 240 V CA -0.674 61.138 62.300 -0.813 0.000 0.984 240 V CB 0.687 nan 31.823 nan 0.000 1.021 240 V HN 0.837 nan 8.190 nan 0.000 0.467 241 F N 3.433 123.285 119.950 -0.164 0.000 2.579 241 F HA 0.655 5.182 4.527 -0.000 0.000 0.325 241 F C 0.123 175.627 175.800 -0.493 0.000 1.162 241 F CA -0.897 56.910 58.000 -0.322 0.000 0.946 241 F CB 1.593 40.410 39.000 -0.305 0.000 1.211 241 F HN 0.729 nan 8.300 nan 0.000 0.447 242 L N 2.368 123.405 121.223 -0.310 0.000 2.350 242 L HA 0.783 5.123 4.340 -0.000 0.000 0.275 242 L C -1.407 175.171 176.870 -0.488 0.000 1.099 242 L CA -0.551 54.141 54.840 -0.246 0.000 0.808 242 L CB 0.461 nan 42.059 nan 0.000 1.149 242 L HN 0.595 nan 8.230 nan 0.000 0.442 243 F N 4.366 124.387 119.950 0.119 0.000 2.500 243 F HA 0.556 5.083 4.527 -0.000 0.000 0.349 243 F C -1.797 174.008 175.800 0.007 0.000 1.127 243 F CA -2.667 55.370 58.000 0.062 0.000 0.998 243 F CB 1.733 40.758 39.000 0.042 0.000 1.237 243 F HN 0.480 nan 8.300 nan 0.000 0.439 244 P HA 0.112 nan 4.420 nan 0.000 0.270 244 P C -2.564 174.658 177.300 -0.130 0.000 1.223 244 P CA -0.979 62.122 63.100 0.001 0.000 0.785 244 P CB 0.262 32.048 31.700 0.143 0.000 0.923 245 P HA 0.137 nan 4.420 nan 0.000 0.274 245 P C -0.075 177.064 177.300 -0.268 0.000 1.231 245 P CA -0.039 62.817 63.100 -0.407 0.000 0.790 245 P CB 0.179 31.448 31.700 -0.719 0.000 0.951 246 K N 2.877 123.155 120.400 -0.203 0.000 2.326 246 K HA 0.198 4.518 4.320 -0.000 0.000 0.275 246 K C -1.970 174.542 176.600 -0.147 0.000 1.018 246 K CA -0.938 55.266 56.287 -0.139 0.000 0.962 246 K CB -1.670 nan 32.500 nan 0.000 0.953 246 K HN 0.381 nan 8.250 nan 0.000 0.475 247 P HA -0.232 nan 4.420 nan 0.000 0.212 247 P C 1.988 179.243 177.300 -0.074 0.000 1.178 247 P CA 2.496 65.550 63.100 -0.076 0.000 0.915 247 P CB 0.024 31.689 31.700 -0.059 0.000 0.788 248 K N 0.005 120.372 120.400 -0.055 0.000 2.097 248 K HA -0.305 4.015 4.320 -0.000 0.000 0.214 248 K C 1.844 178.421 176.600 -0.038 0.000 1.052 248 K CA 2.717 58.987 56.287 -0.028 0.000 0.932 248 K CB -2.305 nan 32.500 nan 0.000 0.716 248 K HN 0.240 nan 8.250 nan 0.000 0.455 249 D N -0.456 119.893 120.400 -0.084 0.000 2.263 249 D HA -0.083 4.557 4.640 -0.000 0.000 0.208 249 D C 2.244 178.421 176.300 -0.206 0.000 0.971 249 D CA 1.956 55.883 54.000 -0.122 0.000 0.867 249 D CB 0.013 40.713 40.800 -0.167 0.000 0.929 249 D HN 0.785 nan 8.370 nan 0.000 0.492 250 T N -2.652 111.776 114.554 -0.210 0.000 2.866 250 T HA 0.014 4.364 4.350 -0.000 0.000 0.250 250 T C 2.412 177.081 174.700 -0.052 0.000 1.033 250 T CA 1.075 63.019 62.100 -0.261 0.000 1.145 250 T CB -0.973 67.774 68.868 -0.201 0.000 0.866 250 T HN 0.112 nan 8.240 nan 0.000 0.434 251 L N 0.313 121.527 121.223 -0.015 0.000 2.353 251 L HA 0.486 4.826 4.340 -0.000 0.000 0.220 251 L C 1.578 178.546 176.870 0.163 0.000 1.133 251 L CA 1.214 56.069 54.840 0.024 0.000 0.798 251 L CB -1.470 40.585 42.059 -0.006 0.000 0.922 251 L HN 0.470 nan 8.230 nan 0.000 0.445 252 M N -1.225 118.471 119.600 0.160 0.000 2.404 252 M HA 0.572 5.052 4.480 -0.000 0.000 0.338 252 M C 1.522 177.956 176.300 0.223 0.000 1.150 252 M CA 0.218 55.620 55.300 0.168 0.000 1.016 252 M CB 1.507 34.171 32.600 0.107 0.000 1.672 252 M HN 0.140 nan 8.290 nan 0.000 0.448 253 I N 0.358 120.983 120.570 0.092 0.000 3.111 253 I HA -0.058 4.112 4.170 -0.000 0.000 0.272 253 I C 1.791 177.904 176.117 -0.007 0.000 1.268 253 I CA 1.747 63.015 61.300 -0.054 0.000 1.467 253 I CB -1.218 36.732 38.000 -0.083 0.000 1.087 253 I HN 0.826 nan 8.210 nan 0.000 0.467 254 S N -0.444 115.286 115.700 0.050 0.000 2.458 254 S HA 0.132 4.602 4.470 -0.000 0.000 0.223 254 S C 1.301 175.937 174.600 0.060 0.000 1.019 254 S CA -0.024 58.199 58.200 0.038 0.000 0.937 254 S CB -0.131 63.085 63.200 0.027 0.000 0.788 254 S HN 0.786 nan 8.310 nan 0.000 0.511 255 R N 1.298 121.857 120.500 0.098 0.000 2.553 255 R HA 0.524 4.864 4.340 -0.000 0.000 0.263 255 R C -0.703 175.651 176.300 0.089 0.000 1.066 255 R CA -0.149 55.990 56.100 0.065 0.000 1.135 255 R CB 0.353 30.667 30.300 0.023 0.000 1.148 255 R HN -0.004 nan 8.270 nan 0.000 0.558 256 T N 3.452 118.011 114.554 0.009 0.000 2.893 256 T HA 0.274 4.624 4.350 -0.000 0.000 0.324 256 T C -2.381 172.247 174.700 -0.120 0.000 1.082 256 T CA -1.361 60.728 62.100 -0.018 0.000 0.983 256 T CB 1.247 70.107 68.868 -0.014 0.000 1.005 256 T HN 0.403 nan 8.240 nan 0.000 0.475 257 P HA 0.333 nan 4.420 nan 0.000 0.286 257 P C -0.773 176.342 177.300 -0.309 0.000 1.269 257 P CA -0.513 62.391 63.100 -0.326 0.000 0.787 257 P CB 1.058 32.454 31.700 -0.507 0.000 0.920 258 E N 1.690 121.720 120.200 -0.283 0.000 2.293 258 E HA 0.481 4.831 4.350 -0.000 0.000 0.270 258 E C -1.157 175.292 176.600 -0.251 0.000 0.879 258 E CA -1.312 54.940 56.400 -0.245 0.000 0.756 258 E CB 1.741 31.346 29.700 -0.159 0.000 1.208 258 E HN 0.033 nan 8.360 nan 0.000 0.428 259 V N 2.255 122.030 119.914 -0.232 0.000 2.465 259 V HA 0.280 4.400 4.120 -0.000 0.000 0.279 259 V C -0.177 175.959 176.094 0.071 0.000 1.045 259 V CA -0.166 62.067 62.300 -0.112 0.000 0.938 259 V CB 1.424 33.210 31.823 -0.061 0.000 0.986 259 V HN 0.765 nan 8.190 nan 0.000 0.467 260 T N 4.107 118.791 114.554 0.216 0.000 2.797 260 T HA 0.366 4.716 4.350 -0.000 0.000 0.279 260 T C -0.570 174.410 174.700 0.467 0.000 0.991 260 T CA -0.276 62.026 62.100 0.338 0.000 0.979 260 T CB 1.272 70.302 68.868 0.270 0.000 0.943 260 T HN 0.783 nan 8.240 nan 0.000 0.444 261 c N 4.186 123.064 118.600 0.463 0.000 2.417 261 c HA 0.874 5.444 4.570 -0.000 0.000 0.324 261 c C -0.642 173.571 174.090 0.205 0.000 1.240 261 c CA -0.129 56.338 56.329 0.231 0.000 1.632 261 c CB -0.358 42.111 42.510 -0.068 0.000 2.241 261 c HN 0.744 nan 8.230 nan 0.000 0.499 262 V N 5.903 125.917 119.914 0.167 0.000 2.841 262 V HA 0.561 4.681 4.120 -0.000 0.000 0.310 262 V C -0.687 175.421 176.094 0.024 0.000 1.090 262 V CA -0.484 61.918 62.300 0.170 0.000 0.930 262 V CB 2.173 34.216 31.823 0.366 0.000 1.014 262 V HN 0.711 nan 8.190 nan 0.000 0.425 263 V N 4.641 124.539 119.914 -0.026 0.000 2.409 263 V HA 0.849 4.969 4.120 -0.000 0.000 0.291 263 V C 0.181 176.232 176.094 -0.073 0.000 1.020 263 V CA -0.449 61.784 62.300 -0.112 0.000 0.848 263 V CB 1.448 33.200 31.823 -0.119 0.000 0.990 263 V HN 0.865 nan 8.190 nan 0.000 0.430 264 V N 1.935 121.810 119.914 -0.064 0.000 2.864 264 V HA 0.819 4.939 4.120 -0.000 0.000 0.314 264 V C 0.474 176.552 176.094 -0.027 0.000 1.073 264 V CA -0.192 62.093 62.300 -0.026 0.000 0.956 264 V CB 1.604 33.496 31.823 0.115 0.000 1.023 264 V HN 1.225 nan 8.190 nan 0.000 0.435 265 D N 0.547 120.935 120.400 -0.020 0.000 2.872 265 D HA 0.371 5.011 4.640 -0.000 0.000 0.248 265 D C -0.181 176.125 176.300 0.010 0.000 1.104 265 D CA 1.100 55.105 54.000 0.008 0.000 0.784 265 D CB -1.953 38.858 40.800 0.018 0.000 1.036 265 D HN 2.512 nan 8.370 nan 0.000 0.426 266 V N 0.627 120.561 119.914 0.034 0.000 2.288 266 V HA 0.726 4.846 4.120 -0.000 0.000 0.266 266 V C 1.132 177.305 176.094 0.131 0.000 1.048 266 V CA 0.067 62.398 62.300 0.051 0.000 0.842 266 V CB 0.841 nan 31.823 nan 0.000 1.064 266 V HN 1.425 nan 8.190 nan 0.000 0.472 267 S N 3.118 118.875 115.700 0.095 0.000 2.626 267 S HA -0.044 4.426 4.470 -0.000 0.000 0.303 267 S C 1.032 175.748 174.600 0.192 0.000 1.256 267 S CA 0.310 58.588 58.200 0.130 0.000 1.069 267 S CB -0.150 63.102 63.200 0.085 0.000 0.807 267 S HN 0.765 nan 8.310 nan 0.000 0.500 268 H N 1.815 120.999 119.070 0.190 0.000 2.466 268 H HA -0.130 4.426 4.556 -0.000 0.000 0.297 268 H C 2.331 177.767 175.328 0.180 0.000 1.113 268 H CA 1.992 58.201 56.048 0.269 0.000 1.273 268 H CB 0.099 29.936 29.762 0.124 0.000 1.371 268 H HN 0.857 nan 8.280 nan 0.000 0.528 269 E N 0.970 121.294 120.200 0.206 0.000 2.170 269 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 269 E C 0.666 177.307 176.600 0.068 0.000 0.981 269 E CA 0.946 57.416 56.400 0.118 0.000 0.830 269 E CB -0.105 29.645 29.700 0.084 0.000 0.775 269 E HN 0.750 nan 8.360 nan 0.000 0.470 270 D N 0.655 121.088 120.400 0.055 0.000 2.795 270 D HA 0.286 4.926 4.640 -0.000 0.000 0.335 270 D C -1.472 174.817 176.300 -0.018 0.000 1.262 270 D CA -0.578 53.429 54.000 0.012 0.000 0.885 270 D CB 0.405 nan 40.800 nan 0.000 1.047 270 D HN 0.336 nan 8.370 nan 0.000 0.500 271 P HA -0.015 nan 4.420 nan 0.000 0.237 271 P C 0.334 177.523 177.300 -0.184 0.000 1.178 271 P CA 0.327 63.316 63.100 -0.186 0.000 0.766 271 P CB 0.119 31.631 31.700 -0.312 0.000 0.876 272 Q N 0.191 119.924 119.800 -0.110 0.000 2.296 272 Q HA 0.457 4.797 4.340 -0.000 0.000 0.263 272 Q C 0.379 176.327 176.000 -0.087 0.000 1.026 272 Q CA -0.048 55.698 55.803 -0.094 0.000 0.912 272 Q CB 0.410 29.111 28.738 -0.062 0.000 1.198 272 Q HN 0.277 nan 8.270 nan 0.000 0.407 273 V N -0.042 119.816 119.914 -0.093 0.000 2.483 273 V HA 0.867 4.987 4.120 -0.000 0.000 0.297 273 V C 0.027 176.075 176.094 -0.076 0.000 1.027 273 V CA -0.748 61.498 62.300 -0.089 0.000 0.855 273 V CB 1.605 nan 31.823 nan 0.000 0.995 273 V HN 0.705 nan 8.190 nan 0.000 0.424 274 K N 5.492 125.848 120.400 -0.074 0.000 2.473 274 K HA 0.752 5.072 4.320 -0.000 0.000 0.246 274 K C -0.773 175.775 176.600 -0.087 0.000 1.011 274 K CA -0.577 55.674 56.287 -0.060 0.000 0.984 274 K CB 0.516 32.992 32.500 -0.040 0.000 1.250 274 K HN 0.690 nan 8.250 nan 0.000 0.454 275 F N 1.019 120.914 119.950 -0.091 0.000 2.538 275 F HA 0.304 4.831 4.527 -0.000 0.000 0.371 275 F C 1.404 177.112 175.800 -0.154 0.000 1.087 275 F CA 0.681 58.580 58.000 -0.169 0.000 1.250 275 F CB 0.912 39.854 39.000 -0.097 0.000 1.110 275 F HN 0.679 nan 8.300 nan 0.000 0.570 276 N N 4.154 122.663 118.700 -0.318 0.000 2.576 276 N HA 0.413 5.153 4.740 -0.000 0.000 0.269 276 N C -1.581 173.581 175.510 -0.581 0.000 1.058 276 N CA -0.868 52.021 53.050 -0.267 0.000 0.860 276 N CB 0.314 38.703 38.487 -0.163 0.000 1.249 276 N HN 0.620 nan 8.380 nan 0.000 0.525 277 W N 1.275 122.404 121.300 -0.285 0.000 2.335 277 W HA 0.573 5.233 4.660 -0.000 0.000 0.307 277 W C -0.482 175.961 176.519 -0.127 0.000 1.117 277 W CA -0.520 56.658 57.345 -0.278 0.000 1.228 277 W CB 0.738 30.148 29.460 -0.084 0.000 1.240 277 W HN 0.553 nan 8.180 nan 0.000 0.468 278 Y N 2.690 123.123 120.300 0.221 0.000 2.326 278 Y HA 0.600 5.150 4.550 -0.000 0.000 0.331 278 Y C 0.528 176.448 175.900 0.033 0.000 0.962 278 Y CA -1.756 56.399 58.100 0.093 0.000 1.167 278 Y CB 0.708 39.194 38.460 0.043 0.000 1.148 278 Y HN 0.242 nan 8.280 nan 0.000 0.463 279 V N 2.383 122.345 119.914 0.080 0.000 2.368 279 V HA 0.304 4.424 4.120 -0.000 0.000 0.266 279 V C 0.453 176.482 176.094 -0.107 0.000 1.045 279 V CA -0.025 62.167 62.300 -0.179 0.000 0.899 279 V CB 0.475 32.129 31.823 -0.282 0.000 1.006 279 V HN 0.967 nan 8.190 nan 0.000 0.470 280 D N 3.489 123.830 120.400 -0.098 0.000 4.082 280 D HA -0.230 4.410 4.640 -0.000 0.000 0.219 280 D C 1.370 177.682 176.300 0.020 0.000 1.343 280 D CA 3.189 57.176 54.000 -0.022 0.000 2.348 280 D CB -1.249 39.525 40.800 -0.043 0.000 1.236 280 D HN 1.244 nan 8.370 nan 0.000 0.406 281 G N -1.063 107.745 108.800 0.013 0.000 2.920 281 G HA2 0.477 4.437 3.960 -0.000 0.000 0.215 281 G HA3 0.477 4.437 3.960 -0.000 0.000 0.215 281 G C 0.539 175.427 174.900 -0.021 0.000 1.523 281 G CA 0.656 45.756 45.100 -0.000 0.000 0.667 281 G HN 0.871 nan 8.290 nan 0.000 1.029 282 V N 2.081 121.990 119.914 -0.009 0.000 2.585 282 V HA 0.527 4.647 4.120 -0.000 0.000 0.296 282 V C 0.577 176.703 176.094 0.055 0.000 1.035 282 V CA 0.027 62.322 62.300 -0.007 0.000 1.084 282 V CB 0.542 nan 31.823 nan 0.000 0.953 282 V HN 0.435 nan 8.190 nan 0.000 0.483 283 Q N 3.295 123.130 119.800 0.059 0.000 2.311 283 Q HA 0.464 4.804 4.340 -0.000 0.000 0.272 283 Q C 0.591 176.695 176.000 0.174 0.000 1.012 283 Q CA 0.469 56.417 55.803 0.242 0.000 0.891 283 Q CB 1.389 30.267 28.738 0.233 0.000 1.201 283 Q HN 1.110 nan 8.270 nan 0.000 0.391 284 V N 2.740 122.772 119.914 0.197 0.000 3.620 284 V HA -0.068 4.052 4.120 -0.000 0.000 0.286 284 V C 1.191 177.350 176.094 0.108 0.000 1.288 284 V CA 1.428 63.791 62.300 0.106 0.000 1.178 284 V CB -1.287 30.567 31.823 0.053 0.000 0.986 284 V HN 1.086 nan 8.190 nan 0.000 0.431 285 H N -0.488 118.675 119.070 0.156 0.000 1.452 285 H HA -0.468 4.088 4.556 -0.000 0.000 0.090 285 H C 2.257 177.653 175.328 0.113 0.000 0.987 285 H CA 3.616 59.746 56.048 0.136 0.000 1.901 285 H CB -1.247 28.571 29.762 0.092 0.000 2.257 285 H HN 1.252 nan 8.280 nan 0.000 0.961 286 N N 1.381 120.124 118.700 0.071 0.000 2.120 286 N HA 0.083 4.823 4.740 -0.000 0.000 0.188 286 N C 2.550 178.070 175.510 0.016 0.000 1.024 286 N CA 3.208 56.288 53.050 0.049 0.000 0.852 286 N CB -1.242 nan 38.487 nan 0.000 1.003 286 N HN 1.792 nan 8.380 nan 0.000 0.424 287 A N -1.089 121.734 122.820 0.006 0.000 4.905 287 A HA -0.181 4.139 4.320 -0.000 0.000 0.366 287 A C 2.009 179.561 177.584 -0.053 0.000 1.613 287 A CA 4.768 56.787 52.037 -0.031 0.000 0.721 287 A CB -1.653 17.308 19.000 -0.065 0.000 1.500 287 A HN 1.862 nan 8.150 nan 0.000 0.431 288 K N -2.048 118.287 120.400 -0.108 0.000 2.585 288 K HA 0.501 4.821 4.320 -0.000 0.000 0.210 288 K C 0.464 176.992 176.600 -0.119 0.000 1.294 288 K CA 1.186 57.412 56.287 -0.102 0.000 1.025 288 K CB -0.691 nan 32.500 nan 0.000 1.076 288 K HN 1.291 nan 8.250 nan 0.000 0.613 289 T N 2.288 116.751 114.554 -0.151 0.000 2.903 289 T HA 0.387 4.737 4.350 -0.000 0.000 0.299 289 T C 0.295 175.008 174.700 0.022 0.000 1.041 289 T CA 1.036 63.096 62.100 -0.066 0.000 1.138 289 T CB 0.528 69.470 68.868 0.123 0.000 1.040 289 T HN 0.861 nan 8.240 nan 0.000 0.524 290 K N 2.759 123.193 120.400 0.056 0.000 2.745 290 K HA 0.425 4.745 4.320 -0.000 0.000 0.293 290 K C -2.627 174.012 176.600 0.064 0.000 1.271 290 K CA -1.203 55.113 56.287 0.048 0.000 1.060 290 K CB 0.037 nan 32.500 nan 0.000 1.394 290 K HN 0.566 nan 8.250 nan 0.000 0.537 291 P HA 0.838 nan 4.420 nan 0.000 0.342 291 P C 0.239 177.568 177.300 0.048 0.000 1.384 291 P CA 0.524 63.666 63.100 0.069 0.000 0.837 291 P CB 0.424 32.165 31.700 0.068 0.000 2.025 292 R N -2.893 117.632 120.500 0.041 0.000 3.892 292 R HA 0.557 4.897 4.340 -0.000 0.000 0.268 292 R C -0.575 175.746 176.300 0.036 0.000 0.957 292 R CA 0.008 56.129 56.100 0.035 0.000 0.927 292 R CB -1.440 28.887 30.300 0.045 0.000 1.324 292 R HN 0.858 nan 8.270 nan 0.000 0.561 293 E N -0.508 119.708 120.200 0.026 0.000 2.250 293 E HA 0.862 5.212 4.350 -0.000 0.000 0.269 293 E C 0.296 176.976 176.600 0.133 0.000 1.018 293 E CA 0.063 56.478 56.400 0.024 0.000 0.873 293 E CB 1.492 nan 29.700 nan 0.000 1.134 293 E HN 2.319 nan 8.360 nan 0.000 0.403 294 Q N 0.927 120.880 119.800 0.255 0.000 2.331 294 Q HA 0.517 4.857 4.340 -0.000 0.000 0.249 294 Q C -0.468 175.924 176.000 0.653 0.000 0.913 294 Q CA -0.600 55.455 55.803 0.420 0.000 0.874 294 Q CB 0.972 30.026 28.738 0.526 0.000 1.384 294 Q HN 0.728 nan 8.270 nan 0.000 0.427 295 Q N 0.825 120.897 119.800 0.453 0.000 2.327 295 Q HA 0.606 4.946 4.340 -0.000 0.000 0.254 295 Q C -0.788 175.363 176.000 0.253 0.000 0.952 295 Q CA 0.149 56.099 55.803 0.245 0.000 0.884 295 Q CB 0.576 29.352 28.738 0.063 0.000 1.224 295 Q HN 0.811 nan 8.270 nan 0.000 0.422 296 Y N 0.972 121.241 120.300 -0.051 0.000 2.443 296 Y HA 0.188 4.738 4.550 -0.000 0.000 0.140 296 Y C 1.366 177.257 175.900 -0.015 0.000 1.476 296 Y CA -0.460 57.634 58.100 -0.011 0.000 1.595 296 Y CB -0.412 38.056 38.460 0.013 0.000 1.111 296 Y HN 0.580 nan 8.280 nan 0.000 0.340 297 N N 0.523 119.358 118.700 0.225 0.000 2.025 297 N HA -0.070 4.670 4.740 -0.000 0.000 0.194 297 N C 1.231 176.777 175.510 0.060 0.000 1.069 297 N CA 2.241 55.353 53.050 0.104 0.000 0.855 297 N CB -0.926 37.617 38.487 0.094 0.000 1.054 297 N HN 0.583 nan 8.380 nan 0.000 0.427 298 S N -1.276 114.461 115.700 0.061 0.000 2.787 298 S HA 0.244 4.714 4.470 -0.000 0.000 0.255 298 S C 0.677 175.323 174.600 0.077 0.000 1.051 298 S CA -0.161 58.059 58.200 0.032 0.000 1.124 298 S CB 0.414 nan 63.200 nan 0.000 1.104 298 S HN 0.340 nan 8.310 nan 0.000 0.623 299 T N -0.902 113.693 114.554 0.068 0.000 2.718 299 T HA 0.756 5.106 4.350 -0.000 0.000 0.267 299 T C -1.596 173.033 174.700 -0.118 0.000 0.957 299 T CA -0.376 61.727 62.100 0.006 0.000 1.025 299 T CB 0.723 69.613 68.868 0.038 0.000 1.355 299 T HN 0.112 nan 8.240 nan 0.000 0.572 300 Y N -0.679 119.599 120.300 -0.037 0.000 2.549 300 Y HA 0.725 5.275 4.550 -0.000 0.000 0.339 300 Y C 0.749 176.512 175.900 -0.229 0.000 1.053 300 Y CA -0.738 57.324 58.100 -0.064 0.000 1.105 300 Y CB 1.560 39.938 38.460 -0.138 0.000 1.258 300 Y HN 0.809 nan 8.280 nan 0.000 0.478 301 R N 0.787 121.187 120.500 -0.167 0.000 2.575 301 R HA 0.772 5.112 4.340 -0.000 0.000 0.292 301 R C -1.786 174.454 176.300 -0.101 0.000 1.246 301 R CA -0.247 55.616 56.100 -0.395 0.000 0.973 301 R CB 0.050 29.634 30.300 -1.192 0.000 1.187 301 R HN 1.007 nan 8.270 nan 0.000 0.478 302 V N 1.173 121.059 119.914 -0.045 0.000 2.350 302 V HA 0.875 4.995 4.120 -0.000 0.000 0.276 302 V C 0.451 176.557 176.094 0.020 0.000 1.028 302 V CA -0.427 61.872 62.300 -0.001 0.000 0.860 302 V CB 1.337 33.137 31.823 -0.038 0.000 0.990 302 V HN 1.371 nan 8.190 nan 0.000 0.453 303 V N 3.493 123.444 119.914 0.061 0.000 2.398 303 V HA 0.935 5.055 4.120 -0.000 0.000 0.286 303 V C 0.391 176.551 176.094 0.110 0.000 1.026 303 V CA -0.092 62.264 62.300 0.094 0.000 0.868 303 V CB 1.098 32.985 31.823 0.106 0.000 0.982 303 V HN 1.442 nan 8.190 nan 0.000 0.443 304 S N 3.543 119.337 115.700 0.158 0.000 2.502 304 S HA 0.861 5.331 4.470 -0.000 0.000 0.304 304 S C -0.647 174.154 174.600 0.335 0.000 1.097 304 S CA -0.746 57.589 58.200 0.225 0.000 1.045 304 S CB 1.604 nan 63.200 nan 0.000 1.019 304 S HN 1.154 nan 8.310 nan 0.000 0.481 305 V N 3.179 123.215 119.914 0.203 0.000 2.555 305 V HA 0.735 4.855 4.120 -0.000 0.000 0.302 305 V C -0.788 175.203 176.094 -0.171 0.000 1.038 305 V CA -0.771 61.577 62.300 0.079 0.000 0.887 305 V CB 1.403 33.239 31.823 0.021 0.000 0.991 305 V HN 0.885 nan 8.190 nan 0.000 0.434 306 L N 3.902 124.844 121.223 -0.469 0.000 2.356 306 L HA 0.705 5.045 4.340 -0.000 0.000 0.277 306 L C 0.099 176.740 176.870 -0.381 0.000 0.996 306 L CA 0.401 54.823 54.840 -0.697 0.000 0.822 306 L CB 1.908 43.023 42.059 -1.573 0.000 1.256 306 L HN 0.661 nan 8.230 nan 0.000 0.413 307 T N 3.991 118.400 114.554 -0.242 0.000 2.907 307 T HA 0.521 4.871 4.350 -0.000 0.000 0.298 307 T C -0.228 174.419 174.700 -0.088 0.000 1.017 307 T CA -0.147 61.865 62.100 -0.147 0.000 1.118 307 T CB 1.040 69.853 68.868 -0.091 0.000 0.948 307 T HN 0.469 nan 8.240 nan 0.000 0.531 308 V N 2.339 122.202 119.914 -0.084 0.000 2.628 308 V HA 0.687 4.807 4.120 -0.000 0.000 0.306 308 V C 0.494 176.618 176.094 0.049 0.000 1.045 308 V CA -1.083 61.230 62.300 0.022 0.000 0.905 308 V CB 1.399 33.142 31.823 -0.133 0.000 0.997 308 V HN 0.963 nan 8.190 nan 0.000 0.436 309 L N 2.503 123.832 121.223 0.177 0.000 2.319 309 L HA 0.498 4.838 4.340 -0.000 0.000 0.280 309 L C 1.244 178.269 176.870 0.258 0.000 1.099 309 L CA -0.097 54.873 54.840 0.216 0.000 0.828 309 L CB -1.030 41.143 42.059 0.189 0.000 1.150 309 L HN 0.988 nan 8.230 nan 0.000 0.442 310 H N 1.961 121.083 119.070 0.086 0.000 2.296 310 H HA -0.174 4.382 4.556 -0.000 0.000 0.291 310 H C 2.411 177.837 175.328 0.164 0.000 1.074 310 H CA 3.435 59.547 56.048 0.105 0.000 1.176 310 H CB -0.734 29.069 29.762 0.068 0.000 1.357 310 H HN 0.942 nan 8.280 nan 0.000 0.520 311 Q N 1.420 121.391 119.800 0.284 0.000 1.992 311 Q HA -0.370 3.970 4.340 -0.000 0.000 0.216 311 Q C 2.105 178.221 176.000 0.192 0.000 1.047 311 Q CA 2.424 58.340 55.803 0.187 0.000 0.899 311 Q CB -1.520 27.297 28.738 0.132 0.000 1.021 311 Q HN 0.736 nan 8.270 nan 0.000 0.421 312 N N -0.455 118.375 118.700 0.217 0.000 2.060 312 N HA -0.181 4.559 4.740 -0.000 0.000 0.195 312 N C 1.551 177.237 175.510 0.294 0.000 1.028 312 N CA 1.902 55.100 53.050 0.247 0.000 0.861 312 N CB -0.836 37.839 38.487 0.313 0.000 1.029 312 N HN 0.820 nan 8.380 nan 0.000 0.428 313 W N 2.000 123.373 121.300 0.121 0.000 2.352 313 W HA -0.150 4.510 4.660 -0.000 0.000 0.322 313 W C 1.830 178.357 176.519 0.012 0.000 1.208 313 W CA 0.997 58.346 57.345 0.007 0.000 1.286 313 W CB -0.526 28.858 29.460 -0.128 0.000 1.167 313 W HN -0.077 nan 8.180 nan 0.000 0.469 314 L N 1.118 122.422 121.223 0.134 0.000 2.263 314 L HA -0.213 4.127 4.340 -0.000 0.000 0.216 314 L C 1.654 178.486 176.870 -0.063 0.000 1.111 314 L CA 1.990 56.830 54.840 0.001 0.000 0.773 314 L CB -1.726 40.381 42.059 0.079 0.000 0.906 314 L HN 0.104 nan 8.230 nan 0.000 0.439 315 D N -1.374 119.014 120.400 -0.021 0.000 2.350 315 D HA 0.185 4.825 4.640 -0.000 0.000 0.213 315 D C 1.905 178.172 176.300 -0.055 0.000 1.031 315 D CA 1.013 55.004 54.000 -0.016 0.000 0.861 315 D CB 0.662 41.482 40.800 0.033 0.000 0.926 315 D HN 0.528 nan 8.370 nan 0.000 0.520 316 G N 0.617 109.330 108.800 -0.145 0.000 2.157 316 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.239 316 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.239 316 G C 0.677 175.548 174.900 -0.049 0.000 0.982 316 G CA 0.308 45.304 45.100 -0.174 0.000 0.650 316 G HN 0.630 nan 8.290 nan 0.000 0.527 317 K N 0.056 120.506 120.400 0.082 0.000 2.504 317 K HA 0.534 4.854 4.320 -0.000 0.000 0.278 317 K C 0.447 177.220 176.600 0.287 0.000 1.025 317 K CA 1.620 58.010 56.287 0.171 0.000 1.093 317 K CB -0.670 nan 32.500 nan 0.000 0.873 317 K HN 2.066 nan 8.250 nan 0.000 0.483 318 E N 2.090 122.388 120.200 0.163 0.000 2.259 318 E HA 0.515 4.865 4.350 -0.000 0.000 0.281 318 E C -0.937 175.826 176.600 0.272 0.000 1.037 318 E CA -0.481 56.051 56.400 0.221 0.000 0.854 318 E CB 0.213 nan 29.700 nan 0.000 1.051 318 E HN 0.523 nan 8.360 nan 0.000 0.409 319 Y N 0.546 120.946 120.300 0.168 0.000 2.342 319 Y HA 0.592 5.142 4.550 -0.000 0.000 0.334 319 Y C 0.851 176.879 175.900 0.212 0.000 1.067 319 Y CA -0.626 57.618 58.100 0.239 0.000 1.128 319 Y CB 1.836 40.492 38.460 0.326 0.000 1.200 319 Y HN 0.712 nan 8.280 nan 0.000 0.464 320 K N 1.164 121.736 120.400 0.288 0.000 2.378 320 K HA 0.733 5.053 4.320 -0.000 0.000 0.252 320 K C -1.277 175.248 176.600 -0.124 0.000 0.931 320 K CA -0.727 55.626 56.287 0.109 0.000 0.794 320 K CB 1.191 33.754 32.500 0.105 0.000 1.181 320 K HN 0.895 nan 8.250 nan 0.000 0.425 321 c N 2.336 120.742 118.600 -0.322 0.000 2.298 321 c HA 0.885 5.455 4.570 -0.000 0.000 0.323 321 c C 0.242 174.005 174.090 -0.545 0.000 1.284 321 c CA 0.049 55.945 56.329 -0.722 0.000 1.577 321 c CB -0.316 41.715 42.510 -0.799 0.000 2.249 321 c HN 1.044 nan 8.230 nan 0.000 0.497 322 K N 4.529 124.547 120.400 -0.636 0.000 2.540 322 K HA 0.720 5.040 4.320 -0.000 0.000 0.218 322 K C -0.530 175.874 176.600 -0.327 0.000 1.017 322 K CA 0.232 56.280 56.287 -0.398 0.000 1.029 322 K CB 0.524 nan 32.500 nan 0.000 1.348 322 K HN 1.478 nan 8.250 nan 0.000 0.508 323 V N 0.225 119.966 119.914 -0.289 0.000 2.546 323 V HA 0.842 4.962 4.120 -0.000 0.000 0.284 323 V C 0.565 176.568 176.094 -0.153 0.000 1.050 323 V CA 0.134 62.295 62.300 -0.231 0.000 0.981 323 V CB 0.910 nan 31.823 nan 0.000 0.990 323 V HN 1.116 nan 8.190 nan 0.000 0.474 324 S N 3.681 119.309 115.700 -0.120 0.000 2.536 324 S HA 0.801 5.271 4.470 -0.000 0.000 0.287 324 S C -0.368 174.187 174.600 -0.075 0.000 1.101 324 S CA -0.692 57.457 58.200 -0.084 0.000 0.950 324 S CB 1.237 64.403 63.200 -0.058 0.000 1.056 324 S HN 1.097 nan 8.310 nan 0.000 0.481 325 N N 0.234 118.896 118.700 -0.063 0.000 2.902 325 N HA 0.395 5.135 4.740 -0.000 0.000 0.268 325 N C 0.189 175.676 175.510 -0.039 0.000 1.450 325 N CA -0.531 52.486 53.050 -0.054 0.000 0.819 325 N CB 1.576 40.028 38.487 -0.057 0.000 1.540 325 N HN 0.513 nan 8.380 nan 0.000 0.545 326 K N 0.182 120.563 120.400 -0.031 0.000 2.202 326 K HA 0.170 4.490 4.320 -0.000 0.000 0.201 326 K C 1.711 178.300 176.600 -0.017 0.000 1.051 326 K CA 0.843 57.117 56.287 -0.021 0.000 0.977 326 K CB -0.190 32.300 32.500 -0.016 0.000 0.792 326 K HN 0.536 nan 8.250 nan 0.000 0.469 327 A N 2.020 124.831 122.820 -0.016 0.000 1.841 327 A HA -0.023 4.297 4.320 -0.000 0.000 0.216 327 A C 1.534 179.108 177.584 -0.017 0.000 1.199 327 A CA 1.707 53.739 52.037 -0.010 0.000 0.621 327 A CB -1.500 17.498 19.000 -0.004 0.000 0.835 327 A HN 0.275 nan 8.150 nan 0.000 0.445 328 L N -0.944 120.262 121.223 -0.028 0.000 2.529 328 L HA 0.278 4.618 4.340 -0.000 0.000 0.287 328 L C -0.618 176.235 176.870 -0.029 0.000 1.241 328 L CA -0.017 54.802 54.840 -0.035 0.000 0.857 328 L CB -1.359 40.669 42.059 -0.053 0.000 1.113 328 L HN 0.304 nan 8.230 nan 0.000 0.504 329 P HA 0.183 nan 4.420 nan 0.000 0.212 329 P C 0.261 177.547 177.300 -0.023 0.000 1.180 329 P CA 1.876 64.963 63.100 -0.021 0.000 0.902 329 P CB 0.237 31.925 31.700 -0.020 0.000 0.778 330 A N -0.356 122.448 122.820 -0.027 0.000 2.357 330 A HA 0.522 4.841 4.320 -0.000 0.000 0.295 330 A C -2.477 175.085 177.584 -0.037 0.000 1.121 330 A CA -1.481 50.541 52.037 -0.026 0.000 0.742 330 A CB -0.038 18.950 19.000 -0.021 0.000 1.181 330 A HN 0.039 nan 8.150 nan 0.000 0.454 331 P HA -0.001 nan 4.420 nan 0.000 0.266 331 P C 0.044 177.303 177.300 -0.069 0.000 1.162 331 P CA 0.317 63.381 63.100 -0.060 0.000 0.758 331 P CB 0.108 31.777 31.700 -0.052 0.000 0.774 332 I N 1.909 122.419 120.570 -0.100 0.000 2.472 332 I HA 0.171 4.341 4.170 -0.000 0.000 0.290 332 I C 1.040 177.081 176.117 -0.127 0.000 1.016 332 I CA -0.318 60.914 61.300 -0.114 0.000 1.348 332 I CB 0.267 38.175 38.000 -0.154 0.000 1.417 332 I HN 0.433 nan 8.210 nan 0.000 0.521 333 E N 2.699 122.838 120.200 -0.101 0.000 2.593 333 E HA 0.218 4.568 4.350 -0.000 0.000 0.232 333 E C -0.841 175.704 176.600 -0.092 0.000 1.026 333 E CA -0.426 55.914 56.400 -0.100 0.000 0.772 333 E CB 1.403 31.084 29.700 -0.030 0.000 1.310 333 E HN 0.452 nan 8.360 nan 0.000 0.413 334 K N 0.868 121.187 120.400 -0.134 0.000 2.174 334 K HA 0.413 4.733 4.320 -0.000 0.000 0.275 334 K C 0.419 176.981 176.600 -0.062 0.000 1.015 334 K CA -0.433 55.795 56.287 -0.098 0.000 0.933 334 K CB 1.459 33.879 32.500 -0.133 0.000 1.025 334 K HN 0.601 nan 8.250 nan 0.000 0.463 335 T N -2.592 111.959 114.554 -0.005 0.000 2.927 335 T HA 0.790 5.140 4.350 -0.000 0.000 0.286 335 T C -0.351 174.403 174.700 0.088 0.000 1.040 335 T CA -0.844 61.288 62.100 0.055 0.000 1.010 335 T CB 1.385 70.290 68.868 0.062 0.000 1.177 335 T HN 0.608 nan 8.240 nan 0.000 0.546 336 I N 1.441 122.105 120.570 0.157 0.000 2.767 336 I HA 0.602 4.772 4.170 -0.000 0.000 0.281 336 I C -1.420 174.826 176.117 0.215 0.000 1.532 336 I CA 0.197 61.603 61.300 0.178 0.000 1.103 336 I CB 0.612 38.734 38.000 0.202 0.000 1.466 336 I HN 1.561 nan 8.210 nan 0.000 0.421 337 S N 6.765 122.508 115.700 0.072 0.000 2.546 337 S HA 0.677 5.147 4.470 -0.000 0.000 0.274 337 S C -1.215 173.214 174.600 -0.286 0.000 1.121 337 S CA -0.835 57.243 58.200 -0.205 0.000 0.887 337 S CB 2.329 65.449 63.200 -0.133 0.000 1.094 337 S HN 0.874 nan 8.310 nan 0.000 0.474 338 K N 2.147 122.135 120.400 -0.687 0.000 2.285 338 K HA 0.563 4.883 4.320 -0.000 0.000 0.286 338 K C 0.590 177.082 176.600 -0.180 0.000 1.072 338 K CA 0.447 56.586 56.287 -0.248 0.000 0.913 338 K CB 0.814 33.328 32.500 0.024 0.000 1.067 338 K HN 1.313 nan 8.250 nan 0.000 0.479 339 A N 2.944 125.733 122.820 -0.050 0.000 2.864 339 A HA -0.258 4.062 4.320 -0.000 0.000 0.544 339 A C -0.228 177.401 177.584 0.074 0.000 2.022 339 A CA 1.037 53.099 52.037 0.043 0.000 2.336 339 A CB -0.389 18.639 19.000 0.047 0.000 1.428 339 A HN 0.785 nan 8.150 nan 0.000 0.609 340 K N 0.414 120.902 120.400 0.147 0.000 2.221 340 K HA 0.700 5.020 4.320 -0.000 0.000 0.243 340 K C 0.384 177.071 176.600 0.145 0.000 0.968 340 K CA 0.571 56.918 56.287 0.100 0.000 0.846 340 K CB 1.690 34.227 32.500 0.061 0.000 1.141 340 K HN 2.699 nan 8.250 nan 0.000 0.434 341 G N 1.196 110.020 108.800 0.040 0.000 2.479 341 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.686 341 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.686 341 G C -1.552 173.279 174.900 -0.114 0.000 1.295 341 G CA -0.966 44.087 45.100 -0.077 0.000 0.922 341 G HN 0.450 nan 8.290 nan 0.000 0.582 342 Q N 0.940 120.622 119.800 -0.198 0.000 2.325 342 Q HA 0.270 4.610 4.340 -0.000 0.000 0.256 342 Q C -1.856 174.061 176.000 -0.138 0.000 1.142 342 Q CA -0.863 54.862 55.803 -0.131 0.000 0.902 342 Q CB 0.391 29.062 28.738 -0.112 0.000 1.350 342 Q HN 0.350 nan 8.270 nan 0.000 0.449 343 P HA 0.042 nan 4.420 nan 0.000 0.267 343 P C -0.292 177.109 177.300 0.168 0.000 1.201 343 P CA 0.381 63.607 63.100 0.210 0.000 0.775 343 P CB 0.525 32.328 31.700 0.172 0.000 0.854 344 R N 1.141 121.823 120.500 0.304 0.000 2.686 344 R HA 0.360 4.699 4.340 -0.000 0.000 0.286 344 R C -0.239 176.249 176.300 0.313 0.000 0.969 344 R CA -0.842 55.399 56.100 0.235 0.000 0.898 344 R CB 0.432 nan 30.300 nan 0.000 1.183 344 R HN 0.648 nan 8.270 nan 0.000 0.456 345 E N 4.766 125.098 120.200 0.220 0.000 2.081 345 E HA 0.112 4.462 4.350 -0.000 0.000 0.270 345 E C -1.787 174.938 176.600 0.207 0.000 1.180 345 E CA -1.628 54.903 56.400 0.218 0.000 0.926 345 E CB 0.568 30.355 29.700 0.144 0.000 1.035 345 E HN 0.481 nan 8.360 nan 0.000 0.418 346 P HA -0.049 nan 4.420 nan 0.000 0.267 346 P C -0.931 176.414 177.300 0.075 0.000 1.201 346 P CA 0.296 63.517 63.100 0.203 0.000 0.775 346 P CB 0.654 32.454 31.700 0.165 0.000 0.854 347 Q N 1.468 121.260 119.800 -0.014 0.000 2.322 347 Q HA 0.589 4.929 4.340 -0.000 0.000 0.265 347 Q C -0.842 174.978 176.000 -0.300 0.000 0.985 347 Q CA -0.821 54.928 55.803 -0.092 0.000 0.849 347 Q CB 1.559 30.247 28.738 -0.083 0.000 1.274 347 Q HN 0.399 nan 8.270 nan 0.000 0.449 348 V N 2.674 122.469 119.914 -0.199 0.000 2.513 348 V HA 0.770 4.890 4.120 -0.000 0.000 0.299 348 V C -1.197 174.898 176.094 0.002 0.000 1.035 348 V CA -0.825 61.335 62.300 -0.233 0.000 0.889 348 V CB 1.396 33.144 31.823 -0.125 0.000 0.988 348 V HN 0.883 nan 8.190 nan 0.000 0.440 349 Y N 1.060 121.342 120.300 -0.029 0.000 2.536 349 Y HA 0.709 5.259 4.550 -0.000 0.000 0.347 349 Y C 0.460 176.359 175.900 -0.000 0.000 1.000 349 Y CA -1.742 56.352 58.100 -0.010 0.000 1.051 349 Y CB 1.926 40.379 38.460 -0.013 0.000 1.259 349 Y HN 0.671 nan 8.280 nan 0.000 0.468 350 T N -0.400 114.276 114.554 0.204 0.000 2.797 350 T HA 0.828 5.178 4.350 -0.000 0.000 0.279 350 T C -1.059 173.733 174.700 0.154 0.000 0.991 350 T CA -0.644 61.559 62.100 0.172 0.000 0.979 350 T CB 0.869 69.850 68.868 0.188 0.000 0.943 350 T HN 0.377 nan 8.240 nan 0.000 0.444 351 L N 4.077 125.382 121.223 0.138 0.000 2.386 351 L HA 0.760 5.100 4.340 -0.000 0.000 0.271 351 L C -2.103 174.800 176.870 0.055 0.000 0.993 351 L CA -1.835 53.068 54.840 0.105 0.000 0.819 351 L CB 1.298 43.423 42.059 0.110 0.000 1.294 351 L HN 0.833 nan 8.230 nan 0.000 0.414 352 P HA 0.375 nan 4.420 nan 0.000 0.276 352 P C -2.748 174.541 177.300 -0.019 0.000 1.261 352 P CA -1.372 61.732 63.100 0.006 0.000 0.800 352 P CB 0.047 31.849 31.700 0.171 0.000 1.066 353 P HA 0.189 nan 4.420 nan 0.000 0.280 353 P C 0.091 177.413 177.300 0.036 0.000 1.244 353 P CA -0.069 63.004 63.100 -0.045 0.000 0.784 353 P CB 0.148 31.778 31.700 -0.117 0.000 0.913 354 S N 2.104 117.821 115.700 0.028 0.000 2.552 354 S HA 0.261 4.730 4.470 -0.000 0.000 0.289 354 S C 1.751 176.382 174.600 0.051 0.000 1.304 354 S CA 0.380 58.604 58.200 0.041 0.000 1.063 354 S CB -0.029 nan 63.200 nan 0.000 0.848 354 S HN 0.615 nan 8.310 nan 0.000 0.499 355 R N 2.328 122.863 120.500 0.060 0.000 2.159 355 R HA -0.231 4.109 4.340 -0.000 0.000 0.252 355 R C 1.840 178.170 176.300 0.049 0.000 1.144 355 R CA 2.676 58.813 56.100 0.062 0.000 0.961 355 R CB -1.859 nan 30.300 nan 0.000 0.877 355 R HN 0.936 nan 8.270 nan 0.000 0.444 356 E N -0.507 119.714 120.200 0.035 0.000 2.114 356 E HA -0.263 4.087 4.350 -0.000 0.000 0.199 356 E C 2.165 178.780 176.600 0.024 0.000 1.008 356 E CA 1.541 57.956 56.400 0.026 0.000 0.810 356 E CB -0.173 29.538 29.700 0.019 0.000 0.739 356 E HN 0.838 nan 8.360 nan 0.000 0.456 357 E N 0.287 120.501 120.200 0.023 0.000 2.160 357 E HA -0.271 4.079 4.350 -0.000 0.000 0.195 357 E C 2.269 178.885 176.600 0.027 0.000 0.991 357 E CA 1.566 57.974 56.400 0.014 0.000 0.810 357 E CB -0.128 29.571 29.700 -0.001 0.000 0.742 357 E HN 0.306 nan 8.360 nan 0.000 0.466 358 M N 0.152 119.782 119.600 0.050 0.000 2.337 358 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 358 M C 2.506 178.833 176.300 0.045 0.000 1.067 358 M CA 2.610 57.950 55.300 0.067 0.000 1.074 358 M CB -2.340 nan 32.600 nan 0.000 1.395 358 M HN 0.463 nan 8.290 nan 0.000 0.431 359 T N -0.088 114.485 114.554 0.032 0.000 2.881 359 T HA 0.306 4.656 4.350 -0.000 0.000 0.270 359 T C 1.341 176.052 174.700 0.019 0.000 1.068 359 T CA 2.325 64.439 62.100 0.023 0.000 1.131 359 T CB -0.853 nan 68.868 nan 0.000 0.871 359 T HN 1.030 nan 8.240 nan 0.000 0.479 360 K N 0.729 121.139 120.400 0.017 0.000 2.090 360 K HA 0.471 4.791 4.320 -0.000 0.000 0.249 360 K C 1.038 177.647 176.600 0.015 0.000 0.995 360 K CA 0.101 56.395 56.287 0.011 0.000 0.914 360 K CB -0.261 nan 32.500 nan 0.000 1.057 360 K HN 0.188 nan 8.250 nan 0.000 0.462 361 N N -0.487 118.218 118.700 0.009 0.000 2.573 361 N HA 0.079 4.819 4.740 -0.000 0.000 0.187 361 N C 0.225 175.739 175.510 0.007 0.000 1.107 361 N CA 1.554 54.611 53.050 0.011 0.000 0.918 361 N CB 0.031 38.521 38.487 0.006 0.000 0.966 361 N HN 1.006 nan 8.380 nan 0.000 0.448 362 Q N -1.147 118.651 119.800 -0.004 0.000 2.406 362 Q HA 0.704 5.044 4.340 -0.000 0.000 0.244 362 Q C -0.311 175.662 176.000 -0.045 0.000 0.884 362 Q CA 0.054 55.843 55.803 -0.024 0.000 0.813 362 Q CB 0.370 nan 28.738 nan 0.000 1.368 362 Q HN 0.557 nan 8.270 nan 0.000 0.439 363 V N 0.353 120.233 119.914 -0.057 0.000 3.489 363 V HA 0.884 5.004 4.120 -0.000 0.000 0.297 363 V C 0.585 176.566 176.094 -0.188 0.000 1.071 363 V CA 0.042 62.280 62.300 -0.103 0.000 1.074 363 V CB 1.511 nan 31.823 nan 0.000 1.188 363 V HN 0.897 nan 8.190 nan 0.000 0.458 364 S N 0.288 115.851 115.700 -0.227 0.000 2.736 364 S HA 0.713 5.183 4.470 -0.000 0.000 0.285 364 S C -0.413 174.005 174.600 -0.304 0.000 1.163 364 S CA 0.227 58.279 58.200 -0.246 0.000 1.025 364 S CB 0.843 63.964 63.200 -0.133 0.000 1.030 364 S HN 1.622 nan 8.310 nan 0.000 0.486 365 L N 2.056 123.022 121.223 -0.428 0.000 2.375 365 L HA 0.970 5.310 4.340 -0.000 0.000 0.271 365 L C 0.428 177.219 176.870 -0.130 0.000 1.107 365 L CA -0.329 54.261 54.840 -0.418 0.000 0.806 365 L CB 0.217 41.854 42.059 -0.704 0.000 1.146 365 L HN 0.753 nan 8.230 nan 0.000 0.447 366 T N 0.910 115.482 114.554 0.029 0.000 3.011 366 T HA 0.510 4.860 4.350 -0.000 0.000 0.303 366 T C -0.450 174.390 174.700 0.232 0.000 0.997 366 T CA -0.037 62.178 62.100 0.192 0.000 1.007 366 T CB 0.820 69.793 68.868 0.174 0.000 1.017 366 T HN 1.486 nan 8.240 nan 0.000 0.443 367 c N 1.706 120.465 118.600 0.266 0.000 2.271 367 c HA 0.926 5.496 4.570 -0.000 0.000 0.323 367 c C 0.686 174.755 174.090 -0.035 0.000 1.245 367 c CA -1.084 55.307 56.329 0.104 0.000 1.548 367 c CB -1.274 41.236 42.510 -0.000 0.000 2.214 367 c HN 1.105 nan 8.230 nan 0.000 0.477 368 L N 2.787 123.929 121.223 -0.136 0.000 2.397 368 L HA 0.851 5.191 4.340 -0.000 0.000 0.271 368 L C 0.258 176.961 176.870 -0.278 0.000 1.148 368 L CA 0.332 54.919 54.840 -0.420 0.000 0.825 368 L CB 0.079 41.801 42.059 -0.562 0.000 1.117 368 L HN 1.581 nan 8.230 nan 0.000 0.456 369 V N 1.753 121.547 119.914 -0.199 0.000 2.380 369 V HA 0.848 4.968 4.120 -0.000 0.000 0.286 369 V C -0.056 176.107 176.094 0.115 0.000 1.015 369 V CA -0.225 62.045 62.300 -0.051 0.000 0.834 369 V CB 0.461 32.288 31.823 0.008 0.000 1.009 369 V HN 1.481 nan 8.190 nan 0.000 0.428 370 K N 2.334 122.725 120.400 -0.016 0.000 2.316 370 K HA 0.877 5.196 4.320 -0.000 0.000 0.234 370 K C 1.175 177.804 176.600 0.049 0.000 1.054 370 K CA -0.300 55.991 56.287 0.008 0.000 0.879 370 K CB 1.183 33.582 32.500 -0.169 0.000 1.252 370 K HN 2.564 nan 8.250 nan 0.000 0.471 371 G N 0.725 109.520 108.800 -0.008 0.000 2.416 371 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.301 371 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.301 371 G C 0.032 175.007 174.900 0.125 0.000 0.985 371 G CA 1.187 46.301 45.100 0.023 0.000 0.934 371 G HN 1.695 nan 8.290 nan 0.000 0.513 372 F N -1.991 118.028 119.950 0.114 0.000 2.497 372 F HA 0.879 5.406 4.527 -0.000 0.000 0.331 372 F C -0.310 175.636 175.800 0.244 0.000 1.060 372 F CA -3.204 54.859 58.000 0.105 0.000 0.989 372 F CB 1.345 40.280 39.000 -0.110 0.000 1.245 372 F HN 0.106 nan 8.300 nan 0.000 0.486 373 Y N 2.160 122.735 120.300 0.458 0.000 2.482 373 Y HA 0.512 5.062 4.550 -0.000 0.000 0.334 373 Y C -2.975 173.176 175.900 0.417 0.000 1.091 373 Y CA -2.095 56.244 58.100 0.399 0.000 1.027 373 Y CB 2.582 41.202 38.460 0.268 0.000 1.306 373 Y HN 0.564 nan 8.280 nan 0.000 0.446 374 P HA 0.290 nan 4.420 nan 0.000 0.301 374 P C 0.231 177.399 177.300 -0.219 0.000 1.309 374 P CA 0.525 63.375 63.100 -0.417 0.000 0.782 374 P CB 1.379 32.804 31.700 -0.458 0.000 1.282 375 S N -0.658 114.636 115.700 -0.676 0.000 2.389 375 S HA -0.207 4.263 4.470 -0.000 0.000 0.231 375 S C 0.780 175.227 174.600 -0.255 0.000 1.052 375 S CA 1.663 59.422 58.200 -0.736 0.000 1.053 375 S CB -1.563 61.050 63.200 -0.978 0.000 0.886 375 S HN 0.513 nan 8.310 nan 0.000 0.456 376 D N 0.627 120.918 120.400 -0.181 0.000 2.730 376 D HA 0.391 5.031 4.640 -0.000 0.000 0.225 376 D C 0.145 176.342 176.300 -0.170 0.000 1.107 376 D CA 1.748 55.693 54.000 -0.092 0.000 0.837 376 D CB -0.245 40.575 40.800 0.034 0.000 1.171 376 D HN 1.320 nan 8.370 nan 0.000 0.498 377 I N -1.586 118.871 120.570 -0.188 0.000 2.214 377 I HA 0.573 4.743 4.170 -0.000 0.000 0.316 377 I C -1.522 174.466 176.117 -0.215 0.000 2.419 377 I CA -0.726 60.399 61.300 -0.291 0.000 0.936 377 I CB 0.482 38.045 38.000 -0.728 0.000 1.835 377 I HN 0.676 nan 8.210 nan 0.000 0.655 378 A N 2.429 125.135 122.820 -0.190 0.000 2.515 378 A HA 1.240 5.560 4.320 -0.000 0.000 0.298 378 A C -0.443 177.041 177.584 -0.166 0.000 1.059 378 A CA -0.066 51.891 52.037 -0.133 0.000 0.698 378 A CB 1.158 20.113 19.000 -0.073 0.000 1.289 378 A HN 2.869 nan 8.150 nan 0.000 0.404 379 V N -0.655 119.175 119.914 -0.140 0.000 2.628 379 V HA 1.008 5.128 4.120 -0.000 0.000 0.306 379 V C -0.201 175.776 176.094 -0.196 0.000 1.045 379 V CA -0.017 62.148 62.300 -0.225 0.000 0.905 379 V CB 1.326 32.995 31.823 -0.257 0.000 0.997 379 V HN 1.665 nan 8.190 nan 0.000 0.436 380 E N 2.534 122.535 120.200 -0.332 0.000 2.340 380 E HA 0.699 5.049 4.350 -0.000 0.000 0.273 380 E C -1.712 174.608 176.600 -0.467 0.000 0.891 380 E CA -0.708 55.504 56.400 -0.314 0.000 0.757 380 E CB 1.519 nan 29.700 nan 0.000 1.231 380 E HN 0.944 nan 8.360 nan 0.000 0.439 381 W N 0.155 121.179 121.300 -0.460 0.000 2.520 381 W HA 0.603 5.263 4.660 -0.000 0.000 0.323 381 W C 0.513 176.967 176.519 -0.108 0.000 1.062 381 W CA 0.158 57.317 57.345 -0.310 0.000 1.215 381 W CB 1.959 31.140 29.460 -0.465 0.000 1.340 381 W HN 0.924 nan 8.180 nan 0.000 0.516 382 E N -0.059 120.373 120.200 0.388 0.000 2.275 382 E HA 0.395 4.745 4.350 -0.000 0.000 0.270 382 E C 0.148 176.942 176.600 0.324 0.000 0.882 382 E CA -0.227 56.336 56.400 0.271 0.000 0.758 382 E CB 1.549 31.357 29.700 0.180 0.000 1.195 382 E HN 0.490 nan 8.360 nan 0.000 0.419 383 S N 0.757 116.605 115.700 0.247 0.000 2.540 383 S HA 0.251 4.721 4.470 -0.000 0.000 0.218 383 S C 0.607 175.147 174.600 -0.099 0.000 0.977 383 S CA 0.712 58.963 58.200 0.086 0.000 0.918 383 S CB 0.095 63.431 63.200 0.228 0.000 0.806 383 S HN 0.571 nan 8.310 nan 0.000 0.496 384 N N -0.620 118.087 118.700 0.012 0.000 3.631 384 N HA 0.365 5.105 4.740 -0.000 0.000 0.366 384 N C 0.871 176.402 175.510 0.036 0.000 1.369 384 N CA 0.191 53.238 53.050 -0.005 0.000 0.757 384 N CB -0.439 38.042 38.487 -0.010 0.000 2.886 384 N HN 0.017 nan 8.380 nan 0.000 0.480 385 G N -1.025 107.793 108.800 0.029 0.000 2.464 385 G HA2 0.130 4.090 3.960 -0.000 0.000 0.217 385 G HA3 0.130 4.090 3.960 -0.000 0.000 0.217 385 G C 0.303 175.234 174.900 0.051 0.000 1.138 385 G CA 1.309 46.430 45.100 0.035 0.000 0.793 385 G HN 0.737 nan 8.290 nan 0.000 0.539 386 Q N 1.593 121.425 119.800 0.053 0.000 2.288 386 Q HA 0.570 4.910 4.340 -0.000 0.000 0.258 386 Q C -2.546 173.513 176.000 0.098 0.000 0.957 386 Q CA -1.939 53.905 55.803 0.068 0.000 0.919 386 Q CB 0.356 nan 28.738 nan 0.000 1.185 386 Q HN 0.365 nan 8.270 nan 0.000 0.408 387 P HA 0.323 nan 4.420 nan 0.000 0.286 387 P C -0.755 176.635 177.300 0.149 0.000 1.261 387 P CA -0.377 62.804 63.100 0.135 0.000 0.821 387 P CB 1.399 33.169 31.700 0.116 0.000 1.013 388 E N 1.646 121.948 120.200 0.170 0.000 2.622 388 E HA 0.186 4.536 4.350 -0.000 0.000 0.255 388 E C 0.709 177.462 176.600 0.256 0.000 1.313 388 E CA -0.518 55.983 56.400 0.169 0.000 1.011 388 E CB 0.711 30.475 29.700 0.106 0.000 1.173 388 E HN 0.461 nan 8.360 nan 0.000 0.601 389 N N -0.413 118.427 118.700 0.234 0.000 2.612 389 N HA -0.074 4.666 4.740 -0.000 0.000 0.224 389 N C 0.324 175.965 175.510 0.219 0.000 1.051 389 N CA 0.265 53.460 53.050 0.241 0.000 0.889 389 N CB -0.201 38.355 38.487 0.115 0.000 1.449 389 N HN 0.512 nan 8.380 nan 0.000 0.442 390 N N 1.220 119.998 118.700 0.130 0.000 2.416 390 N HA 0.158 4.898 4.740 -0.000 0.000 0.291 390 N C -0.808 174.788 175.510 0.143 0.000 1.257 390 N CA 0.307 53.392 53.050 0.059 0.000 1.043 390 N CB -1.300 nan 38.487 nan 0.000 1.441 390 N HN 0.438 nan 8.380 nan 0.000 0.490 391 Y N -1.338 118.970 120.300 0.013 0.000 2.527 391 Y HA 0.587 5.137 4.550 -0.000 0.000 0.328 391 Y C -1.522 174.437 175.900 0.098 0.000 1.216 391 Y CA -1.376 56.765 58.100 0.069 0.000 1.152 391 Y CB 0.619 39.194 38.460 0.191 0.000 1.342 391 Y HN 0.204 nan 8.280 nan 0.000 0.465 392 K N 1.851 122.274 120.400 0.038 0.000 2.378 392 K HA 0.801 5.121 4.320 -0.000 0.000 0.244 392 K C -1.359 175.333 176.600 0.154 0.000 1.039 392 K CA -1.088 55.174 56.287 -0.041 0.000 0.863 392 K CB 2.145 34.628 32.500 -0.029 0.000 1.326 392 K HN 0.830 nan 8.250 nan 0.000 0.460 393 T N 1.142 115.753 114.554 0.094 0.000 3.078 393 T HA 0.144 4.494 4.350 -0.000 0.000 0.328 393 T C -0.398 174.354 174.700 0.087 0.000 0.987 393 T CA -0.743 61.437 62.100 0.134 0.000 1.049 393 T CB 0.929 69.881 68.868 0.140 0.000 1.011 393 T HN 0.706 nan 8.240 nan 0.000 0.463 394 T N 3.284 117.904 114.554 0.110 0.000 2.908 394 T HA 0.219 4.569 4.350 -0.000 0.000 0.325 394 T C -1.937 172.799 174.700 0.060 0.000 1.092 394 T CA -0.834 61.314 62.100 0.081 0.000 1.125 394 T CB 0.030 68.968 68.868 0.116 0.000 1.016 394 T HN 0.288 nan 8.240 nan 0.000 0.550 395 P HA 0.399 nan 4.420 nan 0.000 0.282 395 P C -2.583 174.708 177.300 -0.014 0.000 1.287 395 P CA -1.754 61.344 63.100 -0.004 0.000 0.792 395 P CB -0.279 31.409 31.700 -0.020 0.000 1.163 396 P HA 0.346 nan 4.420 nan 0.000 0.276 396 P C -0.742 176.508 177.300 -0.083 0.000 1.252 396 P CA -0.073 62.978 63.100 -0.081 0.000 0.802 396 P CB 0.603 32.213 31.700 -0.149 0.000 1.035 397 V N 0.769 120.549 119.914 -0.224 0.000 2.962 397 V HA 0.454 4.574 4.120 -0.000 0.000 0.313 397 V C -0.207 175.721 176.094 -0.277 0.000 1.099 397 V CA -1.321 60.830 62.300 -0.248 0.000 0.971 397 V CB 2.309 33.870 31.823 -0.437 0.000 1.028 397 V HN 0.454 nan 8.190 nan 0.000 0.430 398 L N 2.450 123.518 121.223 -0.257 0.000 2.371 398 L HA 0.671 5.011 4.340 -0.000 0.000 0.272 398 L C 0.149 176.866 176.870 -0.254 0.000 1.124 398 L CA 0.079 54.622 54.840 -0.495 0.000 0.816 398 L CB 0.959 42.771 42.059 -0.411 0.000 1.129 398 L HN 1.156 nan 8.230 nan 0.000 0.448 399 D N 0.535 120.809 120.400 -0.210 0.000 2.595 399 D HA 0.437 5.077 4.640 -0.000 0.000 0.268 399 D C 1.169 177.441 176.300 -0.046 0.000 1.181 399 D CA 0.433 54.453 54.000 0.033 0.000 1.085 399 D CB 1.830 42.730 40.800 0.168 0.000 1.186 399 D HN 0.590 nan 8.370 nan 0.000 0.621 400 S N -0.914 114.783 115.700 -0.005 0.000 2.446 400 S HA -0.042 4.428 4.470 -0.000 0.000 0.225 400 S C 1.037 175.616 174.600 -0.035 0.000 1.016 400 S CA 0.276 58.462 58.200 -0.024 0.000 0.943 400 S CB -0.113 63.084 63.200 -0.006 0.000 0.786 400 S HN 0.410 nan 8.310 nan 0.000 0.508 401 D N 1.806 122.187 120.400 -0.031 0.000 2.351 401 D HA 0.145 4.785 4.640 -0.000 0.000 0.216 401 D C 1.612 177.887 176.300 -0.043 0.000 0.968 401 D CA 1.168 55.151 54.000 -0.028 0.000 0.899 401 D CB -0.621 40.172 40.800 -0.013 0.000 0.907 401 D HN 0.588 nan 8.370 nan 0.000 0.514 402 G N -0.144 108.606 108.800 -0.083 0.000 2.157 402 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.248 402 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.248 402 G C 0.617 175.462 174.900 -0.093 0.000 0.979 402 G CA 0.695 45.738 45.100 -0.094 0.000 0.650 402 G HN 0.533 nan 8.290 nan 0.000 0.529 403 S N -0.851 114.785 115.700 -0.107 0.000 2.646 403 S HA 0.868 5.338 4.470 -0.000 0.000 0.273 403 S C -0.254 174.154 174.600 -0.320 0.000 1.168 403 S CA -0.506 57.658 58.200 -0.059 0.000 1.013 403 S CB 1.558 64.752 63.200 -0.010 0.000 1.098 403 S HN 0.599 nan 8.310 nan 0.000 0.544 404 F N 0.073 119.824 119.950 -0.331 0.000 2.613 404 F HA 0.752 5.279 4.527 -0.000 0.000 0.310 404 F C -0.725 174.536 175.800 -0.898 0.000 1.085 404 F CA -1.022 56.585 58.000 -0.656 0.000 0.945 404 F CB 2.265 40.729 39.000 -0.893 0.000 1.298 404 F HN 0.787 nan 8.300 nan 0.000 0.455 405 F N 0.950 120.646 119.950 -0.424 0.000 2.668 405 F HA 0.941 5.468 4.527 -0.000 0.000 0.309 405 F C -1.771 174.047 175.800 0.030 0.000 1.117 405 F CA -1.502 56.342 58.000 -0.261 0.000 0.951 405 F CB 1.001 39.922 39.000 -0.132 0.000 1.323 405 F HN 0.721 nan 8.300 nan 0.000 0.451 406 L N 0.836 122.290 121.223 0.385 0.000 2.653 406 L HA 0.840 5.180 4.340 -0.000 0.000 0.257 406 L C -2.271 174.796 176.870 0.328 0.000 0.969 406 L CA -1.379 53.666 54.840 0.341 0.000 0.869 406 L CB 1.244 43.439 42.059 0.227 0.000 1.439 406 L HN 0.924 nan 8.230 nan 0.000 0.414 407 Y N 0.243 120.661 120.300 0.196 0.000 2.631 407 Y HA 0.919 5.469 4.550 -0.000 0.000 0.328 407 Y C 0.758 176.737 175.900 0.131 0.000 1.118 407 Y CA -0.980 57.216 58.100 0.159 0.000 1.206 407 Y CB 2.196 40.751 38.460 0.157 0.000 1.337 407 Y HN 0.931 nan 8.280 nan 0.000 0.515 408 S N 0.462 116.355 115.700 0.322 0.000 2.605 408 S HA 0.412 4.882 4.470 -0.000 0.000 0.279 408 S C -1.679 173.160 174.600 0.398 0.000 1.166 408 S CA -0.760 57.625 58.200 0.309 0.000 0.975 408 S CB 0.789 64.123 63.200 0.223 0.000 1.111 408 S HN 0.481 nan 8.310 nan 0.000 0.465 409 K N 3.634 124.239 120.400 0.342 0.000 2.159 409 K HA 0.750 5.070 4.320 -0.000 0.000 0.266 409 K C -1.109 175.627 176.600 0.226 0.000 0.975 409 K CA -0.627 55.803 56.287 0.238 0.000 0.865 409 K CB 1.185 33.756 32.500 0.118 0.000 1.087 409 K HN 0.740 nan 8.250 nan 0.000 0.446 410 L N 3.634 124.825 121.223 -0.053 0.000 2.433 410 L HA 0.511 4.851 4.340 -0.000 0.000 0.256 410 L C 0.202 176.860 176.870 -0.354 0.000 1.063 410 L CA 0.276 54.924 54.840 -0.319 0.000 0.922 410 L CB 0.832 42.184 42.059 -1.178 0.000 1.238 410 L HN 1.005 nan 8.230 nan 0.000 0.466 411 T N 2.128 116.568 114.554 -0.190 0.000 2.928 411 T HA 0.538 4.888 4.350 -0.000 0.000 0.305 411 T C 0.017 174.573 174.700 -0.241 0.000 1.035 411 T CA 0.786 62.771 62.100 -0.191 0.000 1.145 411 T CB 0.153 68.958 68.868 -0.105 0.000 0.963 411 T HN 1.191 nan 8.240 nan 0.000 0.545 412 V N 0.751 120.506 119.914 -0.265 0.000 2.888 412 V HA 0.746 4.866 4.120 -0.000 0.000 0.309 412 V C 0.004 176.019 176.094 -0.130 0.000 1.114 412 V CA -0.665 61.486 62.300 -0.248 0.000 0.940 412 V CB 1.294 32.846 31.823 -0.452 0.000 1.021 412 V HN 1.225 nan 8.190 nan 0.000 0.426 413 D N 3.598 123.963 120.400 -0.058 0.000 2.434 413 D HA 0.531 5.171 4.640 -0.000 0.000 0.252 413 D C 1.252 177.576 176.300 0.040 0.000 1.185 413 D CA 0.990 54.987 54.000 -0.005 0.000 0.886 413 D CB 0.735 41.543 40.800 0.013 0.000 1.148 413 D HN 1.821 nan 8.370 nan 0.000 0.483 414 K N 1.425 121.856 120.400 0.051 0.000 2.037 414 K HA -0.346 3.974 4.320 -0.000 0.000 0.229 414 K C 2.754 179.441 176.600 0.145 0.000 1.040 414 K CA 3.617 59.969 56.287 0.108 0.000 0.981 414 K CB -1.955 nan 32.500 nan 0.000 0.749 414 K HN 1.512 nan 8.250 nan 0.000 0.451 415 S N -0.080 115.678 115.700 0.095 0.000 2.412 415 S HA -0.304 4.166 4.470 -0.000 0.000 0.246 415 S C 2.394 177.067 174.600 0.121 0.000 1.073 415 S CA 3.599 61.850 58.200 0.084 0.000 1.186 415 S CB -1.345 61.892 63.200 0.061 0.000 1.084 415 S HN 1.289 nan 8.310 nan 0.000 0.434 416 R N 0.743 121.335 120.500 0.153 0.000 2.119 416 R HA -0.139 4.201 4.340 -0.000 0.000 0.246 416 R C 2.215 178.727 176.300 0.354 0.000 1.146 416 R CA 2.131 58.369 56.100 0.229 0.000 0.962 416 R CB -2.454 nan 30.300 nan 0.000 0.863 416 R HN 0.882 nan 8.270 nan 0.000 0.442 417 W N 0.834 122.195 121.300 0.101 0.000 2.358 417 W HA -0.242 4.418 4.660 -0.000 0.000 0.303 417 W C 2.140 178.713 176.519 0.089 0.000 1.208 417 W CA 1.401 58.811 57.345 0.107 0.000 1.274 417 W CB 0.086 29.551 29.460 0.009 0.000 1.138 417 W HN 0.491 nan 8.180 nan 0.000 0.515 418 Q N -0.076 119.711 119.800 -0.022 0.000 2.079 418 Q HA -0.224 4.116 4.340 -0.000 0.000 0.200 418 Q C 2.343 178.258 176.000 -0.142 0.000 0.974 418 Q CA 1.800 57.492 55.803 -0.186 0.000 0.840 418 Q CB -0.863 27.837 28.738 -0.063 0.000 0.898 418 Q HN 0.397 nan 8.270 nan 0.000 0.430 419 Q N 0.955 120.738 119.800 -0.029 0.000 2.486 419 Q HA 0.115 4.455 4.340 -0.000 0.000 0.211 419 Q C 1.020 176.996 176.000 -0.041 0.000 0.949 419 Q CA 0.674 56.467 55.803 -0.018 0.000 0.998 419 Q CB -1.654 nan 28.738 nan 0.000 1.004 419 Q HN 0.565 nan 8.270 nan 0.000 0.531 420 G N 0.794 109.518 108.800 -0.127 0.000 2.385 420 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.284 420 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.284 420 G C 0.089 174.952 174.900 -0.061 0.000 0.899 420 G CA 0.478 45.480 45.100 -0.163 0.000 1.204 420 G HN 0.704 nan 8.290 nan 0.000 0.486 421 N N -2.039 116.682 118.700 0.036 0.000 2.515 421 N HA 0.670 5.410 4.740 -0.000 0.000 0.279 421 N C 0.584 175.942 175.510 -0.253 0.000 1.164 421 N CA 0.098 53.063 53.050 -0.141 0.000 0.982 421 N CB 1.802 40.159 38.487 -0.217 0.000 1.170 421 N HN 1.170 nan 8.380 nan 0.000 0.474 422 V N 1.438 121.109 119.914 -0.405 0.000 2.383 422 V HA 0.701 4.821 4.120 -0.000 0.000 0.275 422 V C -0.549 175.255 176.094 -0.482 0.000 1.036 422 V CA -0.131 62.020 62.300 -0.249 0.000 0.889 422 V CB -0.297 31.464 31.823 -0.104 0.000 0.985 422 V HN 0.694 nan 8.190 nan 0.000 0.459 423 F N 3.234 123.288 119.950 0.174 0.000 2.538 423 F HA 0.859 5.386 4.527 -0.000 0.000 0.325 423 F C 0.486 176.460 175.800 0.290 0.000 1.066 423 F CA -0.168 57.934 58.000 0.170 0.000 0.946 423 F CB 2.293 41.302 39.000 0.015 0.000 1.199 423 F HN 0.705 nan 8.300 nan 0.000 0.473 424 S N 0.448 116.497 115.700 0.582 0.000 2.548 424 S HA 0.588 5.058 4.470 -0.000 0.000 0.276 424 S C -1.039 173.740 174.600 0.300 0.000 1.129 424 S CA -0.849 57.605 58.200 0.423 0.000 0.931 424 S CB 0.989 nan 63.200 nan 0.000 1.068 424 S HN 1.009 nan 8.310 nan 0.000 0.480 425 c N 1.926 120.367 118.600 -0.265 0.000 2.264 425 c HA 0.940 5.510 4.570 -0.000 0.000 0.324 425 c C 0.696 174.455 174.090 -0.552 0.000 1.267 425 c CA 0.021 55.722 56.329 -1.046 0.000 1.618 425 c CB -0.542 40.825 42.510 -1.905 0.000 2.278 425 c HN 1.158 nan 8.230 nan 0.000 0.499 426 S N 2.861 118.272 115.700 -0.482 0.000 2.499 426 S HA 0.725 5.195 4.470 -0.000 0.000 0.279 426 S C -0.258 174.011 174.600 -0.553 0.000 1.219 426 S CA 0.037 57.935 58.200 -0.503 0.000 1.062 426 S CB 0.680 nan 63.200 nan 0.000 0.978 426 S HN 2.258 nan 8.310 nan 0.000 0.489 427 V N 3.540 123.065 119.914 -0.649 0.000 2.349 427 V HA 0.716 4.836 4.120 -0.000 0.000 0.284 427 V C -0.207 175.642 176.094 -0.408 0.000 1.014 427 V CA -0.841 61.184 62.300 -0.460 0.000 0.826 427 V CB 0.733 32.340 31.823 -0.361 0.000 1.009 427 V HN 0.875 nan 8.190 nan 0.000 0.431 428 M N 4.825 124.271 119.600 -0.256 0.000 2.157 428 M HA 0.685 5.165 4.480 -0.000 0.000 0.354 428 M C -0.395 175.897 176.300 -0.013 0.000 1.170 428 M CA -0.314 54.948 55.300 -0.063 0.000 1.060 428 M CB 1.095 33.711 32.600 0.027 0.000 1.615 428 M HN 0.901 nan 8.290 nan 0.000 0.460 429 H N 0.222 119.241 119.070 -0.086 0.000 2.990 429 H HA 0.216 4.772 4.556 -0.000 0.000 0.336 429 H C 0.004 175.286 175.328 -0.077 0.000 1.306 429 H CA -0.571 55.403 56.048 -0.124 0.000 1.118 429 H CB 1.327 30.974 29.762 -0.192 0.000 1.856 429 H HN 0.744 nan 8.280 nan 0.000 0.538 430 E N 1.170 120.854 120.200 -0.861 0.000 2.077 430 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 430 E C 0.988 177.291 176.600 -0.495 0.000 0.989 430 E CA 1.406 57.381 56.400 -0.709 0.000 0.800 430 E CB -0.115 29.274 29.700 -0.519 0.000 0.746 430 E HN 0.558 nan 8.360 nan 0.000 0.452 431 A N 0.413 122.865 122.820 -0.613 0.000 2.308 431 A HA 0.331 4.651 4.320 -0.000 0.000 0.217 431 A C 0.852 178.464 177.584 0.046 0.000 1.216 431 A CA 0.358 52.318 52.037 -0.129 0.000 0.864 431 A CB -0.246 18.741 19.000 -0.022 0.000 0.902 431 A HN 0.241 nan 8.150 nan 0.000 0.499 432 L N 0.541 121.815 121.223 0.085 0.000 2.418 432 L HA 0.275 4.615 4.340 -0.000 0.000 0.274 432 L C 1.628 178.612 176.870 0.190 0.000 1.135 432 L CA 0.534 55.468 54.840 0.156 0.000 0.870 432 L CB -1.314 40.836 42.059 0.152 0.000 1.154 432 L HN 0.670 nan 8.230 nan 0.000 0.462 433 H N 2.699 121.810 119.070 0.067 0.000 2.237 433 H HA -0.318 4.238 4.556 -0.000 0.000 0.266 433 H C 1.192 176.477 175.328 -0.072 0.000 1.136 433 H CA 3.148 59.206 56.048 0.016 0.000 1.236 433 H CB 0.193 29.964 29.762 0.015 0.000 1.480 433 H HN 0.878 nan 8.280 nan 0.000 0.570 434 N N -0.270 118.539 118.700 0.182 0.000 2.451 434 N HA 0.051 4.791 4.740 -0.000 0.000 0.264 434 N C -0.855 174.643 175.510 -0.019 0.000 1.167 434 N CA 0.148 53.175 53.050 -0.038 0.000 0.898 434 N CB 0.128 38.702 38.487 0.145 0.000 1.176 434 N HN 0.503 nan 8.380 nan 0.000 0.507 435 H N -0.942 118.186 119.070 0.098 0.000 2.713 435 H HA -0.267 4.289 4.556 -0.000 0.000 0.311 435 H C -1.146 174.295 175.328 0.188 0.000 1.175 435 H CA 0.531 56.631 56.048 0.087 0.000 1.143 435 H CB -1.427 28.372 29.762 0.061 0.000 1.434 435 H HN 0.451 nan 8.280 nan 0.000 0.418 436 Y N -0.895 119.478 120.300 0.122 0.000 2.765 436 Y HA 0.456 5.006 4.550 -0.000 0.000 0.350 436 Y C -1.281 174.648 175.900 0.048 0.000 1.196 436 Y CA -0.063 58.076 58.100 0.064 0.000 1.119 436 Y CB 1.767 40.256 38.460 0.048 0.000 1.368 436 Y HN 0.202 nan 8.280 nan 0.000 0.463 437 T N 2.220 116.691 114.554 -0.138 0.000 3.003 437 T HA 0.672 5.022 4.350 -0.000 0.000 0.354 437 T C -2.136 172.381 174.700 -0.304 0.000 1.651 437 T CA 0.407 62.502 62.100 -0.008 0.000 1.103 437 T CB 0.824 69.674 68.868 -0.030 0.000 1.450 437 T HN 1.405 nan 8.240 nan 0.000 0.484 438 Q N 0.448 120.248 119.800 0.001 0.000 2.379 438 Q HA 0.884 5.224 4.340 -0.000 0.000 0.278 438 Q C -0.756 175.259 176.000 0.024 0.000 1.068 438 Q CA -0.341 55.451 55.803 -0.017 0.000 0.816 438 Q CB 1.461 nan 28.738 nan 0.000 1.387 438 Q HN 1.391 nan 8.270 nan 0.000 0.413 439 K N -0.452 119.949 120.400 0.002 0.000 2.444 439 K HA 1.049 5.369 4.320 -0.000 0.000 0.252 439 K C -0.078 176.589 176.600 0.112 0.000 0.993 439 K CA -0.148 56.173 56.287 0.056 0.000 0.847 439 K CB 1.491 nan 32.500 nan 0.000 1.340 439 K HN 2.177 nan 8.250 nan 0.000 0.446 440 S N -1.103 114.687 115.700 0.150 0.000 2.569 440 S HA 0.917 5.387 4.470 -0.000 0.000 0.280 440 S C -0.424 174.324 174.600 0.246 0.000 1.111 440 S CA -0.111 58.217 58.200 0.214 0.000 0.887 440 S CB 0.808 nan 63.200 nan 0.000 1.095 440 S HN 2.173 nan 8.310 nan 0.000 0.476 441 L N 0.667 122.089 121.223 0.331 0.000 2.362 441 L HA 1.029 5.369 4.340 -0.000 0.000 0.275 441 L C 0.109 177.289 176.870 0.516 0.000 0.998 441 L CA -0.394 54.667 54.840 0.369 0.000 0.820 441 L CB 0.522 nan 42.059 nan 0.000 1.270 441 L HN 1.432 nan 8.230 nan 0.000 0.415 442 S N 2.725 118.742 115.700 0.528 0.000 2.563 442 S HA 0.637 5.107 4.470 -0.000 0.000 0.279 442 S C -0.697 173.952 174.600 0.083 0.000 1.155 442 S CA 0.196 58.629 58.200 0.389 0.000 0.928 442 S CB 0.873 64.174 63.200 0.168 0.000 1.107 442 S HN 2.710 nan 8.310 nan 0.000 0.462 443 L N 2.211 123.152 121.223 -0.470 0.000 3.319 443 L HA 0.221 4.561 4.340 -0.000 0.000 0.534 443 L C -0.616 176.100 176.870 -0.256 0.000 1.001 443 L CA 1.642 56.121 54.840 -0.602 0.000 1.233 443 L CB -1.554 40.321 42.059 -0.306 0.000 1.030 443 L HN 1.580 nan 8.230 nan 0.000 0.588 444 S N 0.000 115.556 115.700 -0.240 0.000 2.498 444 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 444 S CA 0.000 nan 58.200 nan 0.000 1.107 444 S CB 0.000 nan 63.200 nan 0.000 0.593 444 S HN 0.000 nan 8.310 nan 0.000 0.517