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 1adq_1_A DATA FIRST_RESID 238 DATA SEQUENCE PSVFLFPPKP KDTLMISRTP EVTcVVVDVS QEDPQVQFNW YVDGVQVHNA DATA SEQUENCE KTKPREQQFN STYRVVSVLT VLHQNWLDGK EYKcKVSNKG LPSSIEKTIS DATA SEQUENCE KAKGQPREPQ VYTLPPSQEE MTKNQVSLTc LVKGFYPSDI AVEWESNGQP DATA SEQUENCE ENNYKTTPPV LDSDGSFFLY SRLTVDKSRW QEGNVFScSV 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 0.000 177.238 177.300 -0.103 0.000 1.155 238 P CA 0.000 63.064 63.100 -0.060 0.000 0.800 238 P CB 0.000 31.661 31.700 -0.065 0.000 0.726 239 S N 0.432 116.058 115.700 -0.122 0.000 2.549 239 S HA 0.755 5.236 4.470 0.019 0.000 0.297 239 S C -0.215 174.139 174.600 -0.410 0.000 1.115 239 S CA -0.718 57.312 58.200 -0.283 0.000 1.059 239 S CB 1.739 64.769 63.200 -0.284 0.000 1.046 239 S HN 0.243 nan 8.310 nan 0.000 0.506 240 V N 2.882 122.455 119.914 -0.567 0.000 2.581 240 V HA 0.590 4.722 4.120 0.019 0.000 0.303 240 V C -1.341 174.313 176.094 -0.733 0.000 1.041 240 V CA -0.607 61.419 62.300 -0.457 0.000 0.907 240 V CB 1.138 32.794 31.823 -0.279 0.000 0.994 240 V HN 0.801 nan 8.190 nan 0.000 0.442 241 F N 4.286 124.108 119.950 -0.213 0.000 2.553 241 F HA 0.563 5.103 4.527 0.023 0.000 0.335 241 F C -0.433 174.902 175.800 -0.774 0.000 1.148 241 F CA -0.563 57.164 58.000 -0.456 0.000 0.963 241 F CB 1.667 40.392 39.000 -0.457 0.000 1.217 241 F HN 0.258 nan 8.300 nan 0.000 0.441 242 L N 4.583 125.564 121.223 -0.403 0.000 2.289 242 L HA 0.648 4.999 4.340 0.019 0.000 0.285 242 L C -1.366 175.309 176.870 -0.324 0.000 1.049 242 L CA -0.293 54.384 54.840 -0.272 0.000 0.804 242 L CB 0.260 42.309 42.059 -0.017 0.000 1.195 242 L HN 0.304 nan 8.230 nan 0.000 0.428 243 F N 5.513 125.558 119.950 0.158 0.000 2.532 243 F HA 0.678 5.217 4.527 0.021 0.000 0.321 243 F C -2.027 173.780 175.800 0.012 0.000 1.089 243 F CA -2.317 55.736 58.000 0.089 0.000 0.926 243 F CB 1.214 40.242 39.000 0.047 0.000 1.168 243 F HN 0.405 nan 8.300 nan 0.000 0.459 244 P HA 0.282 nan 4.420 nan 0.000 0.277 244 P C -2.768 174.360 177.300 -0.287 0.000 1.271 244 P CA -1.401 61.624 63.100 -0.124 0.000 0.795 244 P CB 0.673 32.428 31.700 0.091 0.000 1.101 245 P HA 0.293 nan 4.420 nan 0.000 0.278 245 P C -0.649 176.466 177.300 -0.308 0.000 1.258 245 P CA -0.456 62.353 63.100 -0.486 0.000 0.811 245 P CB 0.601 31.856 31.700 -0.741 0.000 1.063 246 K N 2.159 122.426 120.400 -0.222 0.000 2.401 246 K HA 0.122 4.453 4.320 0.019 0.000 0.278 246 K C -1.617 174.908 176.600 -0.125 0.000 1.018 246 K CA -1.303 54.900 56.287 -0.140 0.000 0.981 246 K CB -0.753 31.683 32.500 -0.106 0.000 0.933 246 K HN 0.261 nan 8.250 nan 0.000 0.477 247 P HA -0.222 nan 4.420 nan 0.000 0.216 247 P C 0.409 177.689 177.300 -0.033 0.000 1.150 247 P CA 1.493 64.566 63.100 -0.044 0.000 0.843 247 P CB 0.280 31.963 31.700 -0.027 0.000 0.787 248 K N -0.688 119.698 120.400 -0.024 0.000 2.025 248 K HA -0.143 4.188 4.320 0.019 0.000 0.207 248 K C 1.653 178.258 176.600 0.009 0.000 1.049 248 K CA 1.633 57.924 56.287 0.006 0.000 0.933 248 K CB -0.603 31.905 32.500 0.013 0.000 0.714 248 K HN 0.083 nan 8.250 nan 0.000 0.438 249 D N -0.179 120.196 120.400 -0.043 0.000 2.271 249 D HA -0.136 4.515 4.640 0.019 0.000 0.207 249 D C 1.720 177.951 176.300 -0.114 0.000 0.983 249 D CA 1.614 55.568 54.000 -0.076 0.000 0.878 249 D CB -0.243 40.464 40.800 -0.154 0.000 0.920 249 D HN 0.392 nan 8.370 nan 0.000 0.479 250 T N -1.909 112.589 114.554 -0.093 0.000 3.044 250 T HA 0.125 4.486 4.350 0.019 0.000 0.255 250 T C 2.158 176.988 174.700 0.217 0.000 1.073 250 T CA 0.021 62.091 62.100 -0.050 0.000 1.125 250 T CB -0.184 68.660 68.868 -0.040 0.000 0.908 250 T HN 0.111 nan 8.240 nan 0.000 0.480 251 L N 0.828 122.148 121.223 0.162 0.000 2.179 251 L HA 0.301 4.652 4.340 0.019 0.000 0.208 251 L C 1.344 178.418 176.870 0.340 0.000 1.096 251 L CA 0.484 55.482 54.840 0.264 0.000 0.779 251 L CB -0.520 41.600 42.059 0.102 0.000 0.922 251 L HN 0.377 nan 8.230 nan 0.000 0.443 252 M N -1.040 118.688 119.600 0.213 0.000 2.101 252 M HA 0.237 4.728 4.480 0.019 0.000 0.340 252 M C 0.682 177.019 176.300 0.062 0.000 1.057 252 M CA -0.342 55.022 55.300 0.106 0.000 0.984 252 M CB 2.097 34.737 32.600 0.066 0.000 1.560 252 M HN -0.163 nan 8.290 nan 0.000 0.435 253 I N 3.266 123.739 120.570 -0.162 0.000 2.479 253 I HA -0.291 3.890 4.170 0.019 0.000 0.258 253 I C 2.228 178.225 176.117 -0.200 0.000 1.165 253 I CA 2.190 63.234 61.300 -0.426 0.000 1.422 253 I CB 0.129 37.934 38.000 -0.326 0.000 1.087 253 I HN 0.948 nan 8.210 nan 0.000 0.441 254 S N -0.199 115.462 115.700 -0.065 0.000 2.453 254 S HA 0.057 4.539 4.470 0.019 0.000 0.231 254 S C 1.192 175.812 174.600 0.034 0.000 1.005 254 S CA 0.099 58.287 58.200 -0.020 0.000 0.949 254 S CB -0.289 62.895 63.200 -0.027 0.000 0.774 254 S HN 0.224 nan 8.310 nan 0.000 0.510 255 R N 1.534 122.092 120.500 0.096 0.000 2.549 255 R HA 0.514 4.865 4.340 0.019 0.000 0.267 255 R C -0.605 175.768 176.300 0.122 0.000 1.045 255 R CA -0.195 55.955 56.100 0.083 0.000 1.115 255 R CB -0.019 30.313 30.300 0.054 0.000 1.121 255 R HN 0.084 nan 8.270 nan 0.000 0.543 256 T N 4.042 118.597 114.554 0.002 0.000 2.874 256 T HA 0.279 4.640 4.350 0.019 0.000 0.321 256 T C -2.286 172.301 174.700 -0.188 0.000 1.075 256 T CA -1.323 60.740 62.100 -0.063 0.000 0.966 256 T CB 1.260 70.097 68.868 -0.052 0.000 1.001 256 T HN 0.311 nan 8.240 nan 0.000 0.476 257 P HA 0.273 nan 4.420 nan 0.000 0.271 257 P C -0.459 176.613 177.300 -0.380 0.000 1.220 257 P CA -0.231 62.623 63.100 -0.409 0.000 0.768 257 P CB 1.195 32.547 31.700 -0.579 0.000 0.848 258 E N 1.106 121.090 120.200 -0.360 0.000 2.299 258 E HA 0.523 4.885 4.350 0.019 0.000 0.265 258 E C -0.858 175.511 176.600 -0.386 0.000 0.911 258 E CA -1.280 54.921 56.400 -0.332 0.000 0.789 258 E CB 2.191 31.756 29.700 -0.225 0.000 1.246 258 E HN 0.123 nan 8.360 nan 0.000 0.427 259 V N 1.690 121.395 119.914 -0.348 0.000 2.448 259 V HA 0.333 4.464 4.120 0.019 0.000 0.295 259 V C -0.540 175.515 176.094 -0.065 0.000 1.025 259 V CA -0.551 61.601 62.300 -0.247 0.000 0.859 259 V CB 1.850 33.529 31.823 -0.240 0.000 0.988 259 V HN 0.711 nan 8.190 nan 0.000 0.431 260 T N 3.001 117.606 114.554 0.085 0.000 2.779 260 T HA 0.327 4.688 4.350 0.019 0.000 0.280 260 T C -0.513 174.327 174.700 0.232 0.000 0.987 260 T CA -0.356 61.850 62.100 0.177 0.000 0.966 260 T CB 1.239 70.247 68.868 0.233 0.000 0.933 260 T HN 0.703 nan 8.240 nan 0.000 0.442 261 c N 5.441 124.219 118.600 0.297 0.000 2.264 261 c HA 0.781 5.362 4.570 0.019 0.000 0.322 261 c C 0.175 174.378 174.090 0.188 0.000 1.210 261 c CA -0.390 56.078 56.329 0.232 0.000 1.539 261 c CB -1.747 40.975 42.510 0.355 0.000 2.167 261 c HN 0.854 nan 8.230 nan 0.000 0.463 262 V N 5.246 125.231 119.914 0.117 0.000 3.046 262 V HA 0.972 5.103 4.120 0.019 0.000 0.316 262 V C -0.771 175.426 176.094 0.171 0.000 1.104 262 V CA -0.446 61.963 62.300 0.182 0.000 1.006 262 V CB 1.773 33.760 31.823 0.274 0.000 1.058 262 V HN 0.555 nan 8.190 nan 0.000 0.440 263 V N 1.885 121.901 119.914 0.170 0.000 2.925 263 V HA 0.772 4.903 4.120 0.019 0.000 0.311 263 V C -0.611 175.558 176.094 0.125 0.000 1.104 263 V CA -0.469 61.903 62.300 0.120 0.000 0.954 263 V CB 2.127 33.983 31.823 0.055 0.000 1.022 263 V HN 0.928 nan 8.190 nan 0.000 0.427 264 V N 1.230 121.220 119.914 0.127 0.000 2.962 264 V HA 0.606 4.737 4.120 0.019 0.000 0.313 264 V C -0.828 175.291 176.094 0.041 0.000 1.099 264 V CA -0.755 61.606 62.300 0.102 0.000 0.971 264 V CB 1.980 33.927 31.823 0.206 0.000 1.028 264 V HN 1.018 nan 8.190 nan 0.000 0.430 265 D N 1.191 121.595 120.400 0.005 0.000 3.437 265 D HA -0.122 4.529 4.640 0.019 0.000 0.243 265 D C -0.341 175.947 176.300 -0.021 0.000 1.104 265 D CA 0.345 54.341 54.000 -0.007 0.000 1.009 265 D CB -0.352 40.455 40.800 0.012 0.000 0.937 265 D HN 0.294 nan 8.370 nan 0.000 0.417 266 V N 1.361 121.253 119.914 -0.036 0.000 2.649 266 V HA 0.217 4.348 4.120 0.019 0.000 0.292 266 V C 1.101 177.189 176.094 -0.010 0.000 1.055 266 V CA -0.420 61.864 62.300 -0.027 0.000 1.023 266 V CB 1.764 33.568 31.823 -0.031 0.000 0.992 266 V HN 0.472 nan 8.190 nan 0.000 0.480 267 S N 4.285 119.980 115.700 -0.008 0.000 2.565 267 S HA 0.255 4.736 4.470 0.019 0.000 0.276 267 S C -0.190 174.417 174.600 0.010 0.000 1.326 267 S CA -0.841 57.358 58.200 -0.002 0.000 1.045 267 S CB 0.689 63.883 63.200 -0.010 0.000 0.918 267 S HN 0.641 nan 8.310 nan 0.000 0.505 268 Q N 2.029 121.836 119.800 0.013 0.000 2.325 268 Q HA 0.375 4.726 4.340 0.019 0.000 0.256 268 Q C 0.246 176.257 176.000 0.017 0.000 1.142 268 Q CA 0.503 56.318 55.803 0.021 0.000 0.902 268 Q CB 0.254 29.004 28.738 0.020 0.000 1.350 268 Q HN 0.987 nan 8.270 nan 0.000 0.449 269 E N 1.508 121.721 120.200 0.022 0.000 1.182 269 E HA 0.074 4.435 4.350 0.019 0.000 0.125 269 E C -1.237 175.378 176.600 0.024 0.000 2.317 269 E CA -0.453 55.957 56.400 0.018 0.000 1.366 269 E CB 0.429 30.135 29.700 0.010 0.000 1.099 269 E HN 0.410 nan 8.360 nan 0.000 0.841 270 D N 2.178 122.590 120.400 0.021 0.000 2.256 270 D HA 0.270 4.921 4.640 0.019 0.000 0.246 270 D C -2.210 174.108 176.300 0.031 0.000 1.042 270 D CA -1.394 52.622 54.000 0.026 0.000 0.841 270 D CB 1.840 42.652 40.800 0.021 0.000 1.223 270 D HN 0.046 nan 8.370 nan 0.000 0.470 271 P HA -0.048 nan 4.420 nan 0.000 0.269 271 P C -0.606 176.723 177.300 0.049 0.000 1.601 271 P CA 0.054 63.187 63.100 0.055 0.000 0.831 271 P CB 0.084 31.832 31.700 0.081 0.000 1.688 272 Q N 0.552 120.370 119.800 0.030 0.000 2.300 272 Q HA 0.236 4.588 4.340 0.019 0.000 0.262 272 Q C -0.079 175.927 176.000 0.010 0.000 1.109 272 Q CA 0.024 55.842 55.803 0.026 0.000 0.905 272 Q CB 0.748 29.495 28.738 0.015 0.000 1.280 272 Q HN 0.106 nan 8.270 nan 0.000 0.426 273 V N 2.423 122.354 119.914 0.028 0.000 2.919 273 V HA 0.463 4.594 4.120 0.019 0.000 0.316 273 V C -0.309 175.778 176.094 -0.011 0.000 1.077 273 V CA -0.852 61.436 62.300 -0.019 0.000 0.977 273 V CB 2.036 33.889 31.823 0.051 0.000 1.039 273 V HN 0.684 nan 8.190 nan 0.000 0.441 274 Q N 1.181 120.882 119.800 -0.165 0.000 2.379 274 Q HA 0.638 4.989 4.340 0.019 0.000 0.278 274 Q C -2.408 173.398 176.000 -0.323 0.000 1.068 274 Q CA -0.509 55.248 55.803 -0.078 0.000 0.816 274 Q CB 2.509 31.214 28.738 -0.055 0.000 1.387 274 Q HN 0.628 nan 8.270 nan 0.000 0.413 275 F N 1.984 121.960 119.950 0.043 0.000 2.557 275 F HA 0.471 5.009 4.527 0.017 0.000 0.316 275 F C -0.403 175.351 175.800 -0.076 0.000 1.141 275 F CA -0.760 57.213 58.000 -0.046 0.000 0.922 275 F CB 2.062 41.105 39.000 0.071 0.000 1.194 275 F HN 0.420 nan 8.300 nan 0.000 0.443 276 N N 3.475 122.031 118.700 -0.241 0.000 2.716 276 N HA 0.104 4.855 4.740 0.019 0.000 0.253 276 N C -1.675 173.366 175.510 -0.781 0.000 1.170 276 N CA -0.457 52.239 53.050 -0.591 0.000 0.807 276 N CB 0.838 38.851 38.487 -0.790 0.000 1.183 276 N HN 0.570 nan 8.380 nan 0.000 0.524 277 W N 2.128 123.230 121.300 -0.331 0.000 2.585 277 W HA 0.185 4.854 4.660 0.016 0.000 0.337 277 W C -0.165 176.219 176.519 -0.225 0.000 1.226 277 W CA -0.383 56.849 57.345 -0.188 0.000 1.463 277 W CB -0.012 29.450 29.460 0.003 0.000 1.458 277 W HN 0.315 nan 8.180 nan 0.000 0.458 278 Y N 2.615 123.025 120.300 0.182 0.000 2.477 278 Y HA 0.295 4.855 4.550 0.018 0.000 0.349 278 Y C 0.432 176.386 175.900 0.091 0.000 0.977 278 Y CA -1.166 56.991 58.100 0.095 0.000 1.214 278 Y CB 0.319 38.790 38.460 0.017 0.000 1.124 278 Y HN -0.010 nan 8.280 nan 0.000 0.521 279 V N 3.398 123.421 119.914 0.182 0.000 2.174 279 V HA 0.021 4.152 4.120 0.019 0.000 0.259 279 V C 0.269 176.327 176.094 -0.061 0.000 1.261 279 V CA -0.586 61.708 62.300 -0.010 0.000 1.137 279 V CB -0.577 31.238 31.823 -0.014 0.000 1.290 279 V HN 0.861 nan 8.190 nan 0.000 0.486 280 D N 3.194 123.563 120.400 -0.052 0.000 2.745 280 D HA -0.162 4.489 4.640 0.019 0.000 0.225 280 D C 1.175 177.461 176.300 -0.023 0.000 1.212 280 D CA 1.906 55.876 54.000 -0.051 0.000 0.632 280 D CB -0.884 39.853 40.800 -0.105 0.000 0.994 280 D HN 0.942 nan 8.370 nan 0.000 0.407 281 G N -2.206 106.602 108.800 0.013 0.000 2.793 281 G HA2 -0.165 3.806 3.960 0.019 0.000 0.197 281 G HA3 -0.165 3.806 3.960 0.019 0.000 0.197 281 G C 0.356 175.286 174.900 0.050 0.000 2.112 281 G CA 0.219 45.330 45.100 0.019 0.000 1.556 281 G HN 1.235 nan 8.290 nan 0.000 0.534 282 V N 0.037 119.979 119.914 0.047 0.000 3.051 282 V HA 0.702 4.833 4.120 0.019 0.000 0.306 282 V C 0.039 176.198 176.094 0.108 0.000 1.083 282 V CA 0.584 62.925 62.300 0.067 0.000 1.104 282 V CB 1.503 33.358 31.823 0.053 0.000 1.027 282 V HN 0.926 nan 8.190 nan 0.000 0.483 283 Q N 0.983 120.855 119.800 0.120 0.000 2.289 283 Q HA 0.540 4.891 4.340 0.019 0.000 0.270 283 Q C -0.098 175.987 176.000 0.143 0.000 1.038 283 Q CA -0.331 55.563 55.803 0.152 0.000 0.812 283 Q CB 2.378 31.223 28.738 0.178 0.000 1.300 283 Q HN 0.932 nan 8.270 nan 0.000 0.427 284 V N 0.893 120.904 119.914 0.160 0.000 3.125 284 V HA 0.082 4.213 4.120 0.019 0.000 0.249 284 V C 1.251 177.480 176.094 0.226 0.000 1.113 284 V CA 1.799 64.183 62.300 0.140 0.000 1.106 284 V CB -0.003 31.861 31.823 0.068 0.000 0.768 284 V HN 1.116 nan 8.190 nan 0.000 0.468 285 H N 1.968 121.117 119.070 0.133 0.000 4.793 285 H HA -0.400 4.167 4.556 0.018 0.000 0.067 285 H C 1.634 177.084 175.328 0.203 0.000 0.575 285 H CA 2.760 58.886 56.048 0.131 0.000 1.074 285 H CB -1.646 28.163 29.762 0.078 0.000 0.820 285 H HN 0.574 nan 8.280 nan 0.000 0.816 286 N N 1.589 120.422 118.700 0.221 0.000 2.148 286 N HA 0.216 4.967 4.740 0.019 0.000 0.186 286 N C 1.319 176.869 175.510 0.067 0.000 1.031 286 N CA 2.828 55.933 53.050 0.093 0.000 0.848 286 N CB -0.176 38.288 38.487 -0.040 0.000 1.005 286 N HN 0.900 nan 8.380 nan 0.000 0.427 287 A N 0.178 122.994 122.820 -0.008 0.000 5.382 287 A HA -0.337 3.995 4.320 0.019 0.000 0.307 287 A C 0.422 177.933 177.584 -0.122 0.000 1.937 287 A CA 1.614 53.569 52.037 -0.137 0.000 0.715 287 A CB -1.572 17.203 19.000 -0.375 0.000 1.293 287 A HN 0.448 nan 8.150 nan 0.000 0.374 288 K N -0.045 120.253 120.400 -0.169 0.000 3.271 288 K HA 0.391 4.722 4.320 0.019 0.000 0.192 288 K C -0.662 175.859 176.600 -0.131 0.000 1.108 288 K CA 0.548 56.760 56.287 -0.126 0.000 0.902 288 K CB 0.120 32.545 32.500 -0.124 0.000 0.889 288 K HN 0.629 nan 8.250 nan 0.000 0.520 289 T N 1.847 116.319 114.554 -0.137 0.000 3.462 289 T HA 0.046 4.407 4.350 0.019 0.000 0.257 289 T C -0.287 174.353 174.700 -0.100 0.000 1.015 289 T CA 0.345 62.330 62.100 -0.193 0.000 1.135 289 T CB -0.147 68.511 68.868 -0.351 0.000 1.061 289 T HN 0.196 nan 8.240 nan 0.000 0.772 290 K N 4.428 124.786 120.400 -0.070 0.000 2.579 290 K HA 0.259 4.590 4.320 0.019 0.000 0.225 290 K C -2.450 174.148 176.600 -0.005 0.000 0.992 290 K CA -2.089 54.182 56.287 -0.026 0.000 1.018 290 K CB 1.119 33.604 32.500 -0.026 0.000 1.249 290 K HN 0.150 nan 8.250 nan 0.000 0.489 291 P HA 0.035 nan 4.420 nan 0.000 0.264 291 P C -0.857 176.481 177.300 0.064 0.000 1.537 291 P CA -0.156 62.979 63.100 0.058 0.000 1.189 291 P CB 0.067 31.827 31.700 0.100 0.000 1.687 292 R N 3.228 123.755 120.500 0.045 0.000 2.606 292 R HA 0.006 4.357 4.340 0.019 0.000 0.276 292 R C 1.008 177.348 176.300 0.066 0.000 1.416 292 R CA -0.075 56.049 56.100 0.041 0.000 1.064 292 R CB 0.030 30.343 30.300 0.021 0.000 1.117 292 R HN 0.471 nan 8.270 nan 0.000 0.543 293 E N 3.504 123.754 120.200 0.084 0.000 2.026 293 E HA -0.132 4.230 4.350 0.019 0.000 0.249 293 E C -0.793 175.865 176.600 0.098 0.000 1.273 293 E CA 0.092 56.566 56.400 0.123 0.000 0.991 293 E CB 0.151 29.916 29.700 0.108 0.000 1.076 293 E HN 0.363 nan 8.360 nan 0.000 0.438 294 Q N 2.415 122.279 119.800 0.107 0.000 2.815 294 Q HA 0.097 4.448 4.340 0.019 0.000 0.235 294 Q C -0.282 175.801 176.000 0.137 0.000 1.354 294 Q CA 0.110 55.964 55.803 0.086 0.000 0.953 294 Q CB -0.008 28.767 28.738 0.062 0.000 1.613 294 Q HN 0.359 nan 8.270 nan 0.000 0.572 295 Q N 1.919 121.797 119.800 0.129 0.000 2.281 295 Q HA 0.201 4.552 4.340 0.019 0.000 0.267 295 Q C -1.104 175.040 176.000 0.241 0.000 1.053 295 Q CA 0.084 55.985 55.803 0.164 0.000 0.905 295 Q CB 0.407 29.185 28.738 0.067 0.000 1.195 295 Q HN 0.498 nan 8.270 nan 0.000 0.398 296 F N 5.439 125.426 119.950 0.060 0.000 2.496 296 F HA 0.236 4.773 4.527 0.017 0.000 0.341 296 F C 0.554 176.383 175.800 0.049 0.000 1.134 296 F CA -0.958 57.067 58.000 0.041 0.000 0.968 296 F CB 0.096 39.117 39.000 0.035 0.000 1.205 296 F HN 0.785 nan 8.300 nan 0.000 0.436 297 N N 2.901 121.559 118.700 -0.071 0.000 3.269 297 N HA -0.284 4.467 4.740 0.019 0.000 0.207 297 N C 0.299 175.792 175.510 -0.028 0.000 0.452 297 N CA 2.160 55.107 53.050 -0.171 0.000 2.006 297 N CB -1.195 37.065 38.487 -0.379 0.000 1.501 297 N HN 0.508 nan 8.380 nan 0.000 0.369 298 S N -0.868 114.832 115.700 0.001 0.000 2.728 298 S HA 0.158 4.639 4.470 0.019 0.000 0.257 298 S C 0.135 174.867 174.600 0.219 0.000 1.060 298 S CA 0.348 58.603 58.200 0.091 0.000 1.126 298 S CB 1.352 64.586 63.200 0.058 0.000 1.099 298 S HN 0.700 nan 8.310 nan 0.000 0.617 299 T N 2.465 117.119 114.554 0.168 0.000 2.913 299 T HA 0.485 4.846 4.350 0.019 0.000 0.297 299 T C -1.144 173.764 174.700 0.347 0.000 1.029 299 T CA 0.029 62.241 62.100 0.187 0.000 1.104 299 T CB 0.219 69.152 68.868 0.108 0.000 0.964 299 T HN 0.419 nan 8.240 nan 0.000 0.532 300 Y N 1.479 121.820 120.300 0.068 0.000 2.165 300 Y HA 0.460 5.021 4.550 0.020 0.000 0.314 300 Y C -1.045 174.899 175.900 0.075 0.000 1.336 300 Y CA -1.321 56.822 58.100 0.071 0.000 1.425 300 Y CB -0.135 38.363 38.460 0.063 0.000 1.294 300 Y HN 0.681 nan 8.280 nan 0.000 0.394 301 R N 1.915 122.407 120.500 -0.012 0.000 2.893 301 R HA 0.897 5.248 4.340 0.019 0.000 0.245 301 R C -1.245 175.085 176.300 0.049 0.000 1.192 301 R CA -1.508 54.554 56.100 -0.064 0.000 1.077 301 R CB 1.921 32.235 30.300 0.023 0.000 1.253 301 R HN 0.406 nan 8.270 nan 0.000 0.505 302 V N 2.217 122.174 119.914 0.072 0.000 2.311 302 V HA 0.230 4.362 4.120 0.019 0.000 0.275 302 V C -0.240 175.941 176.094 0.145 0.000 1.022 302 V CA -0.550 61.829 62.300 0.131 0.000 0.830 302 V CB 1.188 33.114 31.823 0.173 0.000 1.012 302 V HN 0.393 nan 8.190 nan 0.000 0.452 303 V N 3.649 123.630 119.914 0.113 0.000 2.716 303 V HA 0.615 4.747 4.120 0.019 0.000 0.304 303 V C 0.340 176.458 176.094 0.040 0.000 1.053 303 V CA -0.241 62.122 62.300 0.104 0.000 0.984 303 V CB 2.004 33.883 31.823 0.093 0.000 1.021 303 V HN 0.793 nan 8.190 nan 0.000 0.467 304 S N 2.384 118.115 115.700 0.052 0.000 2.571 304 S HA 0.461 4.942 4.470 0.019 0.000 0.238 304 S C -0.750 173.878 174.600 0.046 0.000 1.153 304 S CA -0.568 57.618 58.200 -0.024 0.000 1.141 304 S CB 0.842 63.942 63.200 -0.167 0.000 1.133 304 S HN 0.885 nan 8.310 nan 0.000 0.464 305 V N 3.110 122.980 119.914 -0.073 0.000 3.083 305 V HA 0.835 4.966 4.120 0.019 0.000 0.306 305 V C -0.393 175.491 176.094 -0.350 0.000 1.077 305 V CA -0.671 61.542 62.300 -0.145 0.000 1.073 305 V CB 1.321 33.071 31.823 -0.121 0.000 1.081 305 V HN 0.699 nan 8.190 nan 0.000 0.474 306 L N 2.365 123.329 121.223 -0.431 0.000 2.441 306 L HA 0.588 4.939 4.340 0.019 0.000 0.270 306 L C 0.104 176.755 176.870 -0.364 0.000 0.973 306 L CA 0.116 54.614 54.840 -0.570 0.000 0.842 306 L CB 1.783 43.265 42.059 -0.961 0.000 1.239 306 L HN 0.923 nan 8.230 nan 0.000 0.406 307 T N 4.200 118.592 114.554 -0.270 0.000 2.817 307 T HA 0.391 4.752 4.350 0.019 0.000 0.295 307 T C -0.052 174.550 174.700 -0.163 0.000 0.958 307 T CA 0.040 62.025 62.100 -0.193 0.000 1.157 307 T CB 0.372 69.162 68.868 -0.130 0.000 0.898 307 T HN 0.376 nan 8.240 nan 0.000 0.536 308 V N 5.174 124.974 119.914 -0.191 0.000 2.513 308 V HA 0.366 4.497 4.120 0.019 0.000 0.299 308 V C 0.215 176.276 176.094 -0.056 0.000 1.035 308 V CA -0.986 61.237 62.300 -0.129 0.000 0.889 308 V CB 1.798 33.425 31.823 -0.327 0.000 0.988 308 V HN 0.741 nan 8.190 nan 0.000 0.440 309 L N 5.156 126.432 121.223 0.089 0.000 2.325 309 L HA 0.309 4.660 4.340 0.019 0.000 0.284 309 L C 1.782 178.766 176.870 0.189 0.000 1.089 309 L CA -0.223 54.705 54.840 0.146 0.000 0.836 309 L CB 0.019 42.172 42.059 0.158 0.000 1.184 309 L HN 0.778 nan 8.230 nan 0.000 0.444 310 H N 2.320 121.439 119.070 0.082 0.000 2.273 310 H HA -0.331 4.237 4.556 0.019 0.000 0.284 310 H C 1.659 177.088 175.328 0.169 0.000 1.113 310 H CA 2.452 58.565 56.048 0.107 0.000 1.169 310 H CB 0.091 29.897 29.762 0.073 0.000 1.349 310 H HN 0.675 nan 8.280 nan 0.000 0.484 311 Q N 0.423 120.389 119.800 0.276 0.000 2.124 311 Q HA -0.107 4.244 4.340 0.019 0.000 0.202 311 Q C 2.143 178.260 176.000 0.196 0.000 0.977 311 Q CA 1.210 57.132 55.803 0.199 0.000 0.850 311 Q CB -0.166 28.655 28.738 0.138 0.000 0.901 311 Q HN 0.399 nan 8.270 nan 0.000 0.429 312 N N -0.531 118.306 118.700 0.228 0.000 2.149 312 N HA -0.178 4.573 4.740 0.019 0.000 0.188 312 N C 0.962 176.681 175.510 0.349 0.000 1.019 312 N CA 0.981 54.183 53.050 0.254 0.000 0.857 312 N CB -0.339 38.323 38.487 0.293 0.000 0.997 312 N HN 0.443 nan 8.380 nan 0.000 0.426 313 W N 0.508 121.931 121.300 0.204 0.000 2.407 313 W HA -0.018 4.649 4.660 0.012 0.000 0.305 313 W C 0.741 177.325 176.519 0.109 0.000 1.196 313 W CA 0.466 57.910 57.345 0.166 0.000 1.311 313 W CB -0.188 29.253 29.460 -0.032 0.000 1.135 313 W HN -0.002 nan 8.180 nan 0.000 0.514 314 L N 1.341 122.677 121.223 0.189 0.000 2.622 314 L HA -0.115 4.236 4.340 0.019 0.000 0.233 314 L C 0.683 177.560 176.870 0.011 0.000 1.156 314 L CA 1.528 56.410 54.840 0.071 0.000 0.866 314 L CB -0.767 41.374 42.059 0.137 0.000 0.980 314 L HN -0.188 nan 8.230 nan 0.000 0.448 315 D N -1.003 119.405 120.400 0.013 0.000 2.433 315 D HA 0.289 4.941 4.640 0.019 0.000 0.211 315 D C 1.369 177.647 176.300 -0.037 0.000 1.114 315 D CA 0.718 54.721 54.000 0.005 0.000 0.837 315 D CB 0.601 41.424 40.800 0.038 0.000 0.984 315 D HN 0.105 nan 8.370 nan 0.000 0.505 316 G N 1.415 110.151 108.800 -0.108 0.000 2.165 316 G HA2 -0.246 3.725 3.960 0.019 0.000 0.226 316 G HA3 -0.246 3.725 3.960 0.019 0.000 0.226 316 G C 0.104 174.942 174.900 -0.104 0.000 1.035 316 G CA -0.397 44.619 45.100 -0.140 0.000 0.744 316 G HN 0.106 nan 8.290 nan 0.000 0.501 317 K N 0.474 120.833 120.400 -0.069 0.000 2.237 317 K HA 0.285 4.616 4.320 0.019 0.000 0.270 317 K C 0.367 176.872 176.600 -0.158 0.000 1.015 317 K CA -0.268 55.944 56.287 -0.125 0.000 0.949 317 K CB 1.125 33.514 32.500 -0.184 0.000 0.976 317 K HN 0.471 nan 8.250 nan 0.000 0.472 318 E N 2.510 122.607 120.200 -0.172 0.000 2.130 318 E HA 0.106 4.468 4.350 0.019 0.000 0.284 318 E C -1.005 175.545 176.600 -0.084 0.000 1.018 318 E CA -0.314 56.056 56.400 -0.049 0.000 0.817 318 E CB 0.502 30.196 29.700 -0.009 0.000 1.078 318 E HN 0.289 nan 8.360 nan 0.000 0.396 319 Y N 2.758 123.196 120.300 0.230 0.000 2.454 319 Y HA 0.219 4.780 4.550 0.019 0.000 0.345 319 Y C 0.359 176.448 175.900 0.315 0.000 0.970 319 Y CA -0.539 57.770 58.100 0.348 0.000 1.204 319 Y CB 0.701 39.437 38.460 0.460 0.000 1.122 319 Y HN 0.117 nan 8.280 nan 0.000 0.514 320 K N 2.456 123.062 120.400 0.342 0.000 2.164 320 K HA 0.616 4.948 4.320 0.019 0.000 0.258 320 K C -1.064 175.454 176.600 -0.136 0.000 0.951 320 K CA -0.767 55.611 56.287 0.152 0.000 0.844 320 K CB 2.013 34.617 32.500 0.174 0.000 1.099 320 K HN 0.598 nan 8.250 nan 0.000 0.435 321 c N 2.848 121.232 118.600 -0.360 0.000 2.319 321 c HA 0.322 4.903 4.570 0.019 0.000 0.323 321 c C -0.461 173.359 174.090 -0.450 0.000 1.277 321 c CA -0.710 55.129 56.329 -0.816 0.000 1.517 321 c CB -0.150 41.877 42.510 -0.805 0.000 2.206 321 c HN 0.861 nan 8.230 nan 0.000 0.486 322 K N 5.763 125.877 120.400 -0.476 0.000 2.357 322 K HA 0.530 4.861 4.320 0.019 0.000 0.251 322 K C -0.793 175.539 176.600 -0.446 0.000 1.069 322 K CA -0.283 55.809 56.287 -0.326 0.000 0.994 322 K CB 0.569 32.926 32.500 -0.237 0.000 1.411 322 K HN 0.666 nan 8.250 nan 0.000 0.450 323 V N 2.830 122.480 119.914 -0.439 0.000 2.567 323 V HA 0.353 4.484 4.120 0.019 0.000 0.289 323 V C 0.025 175.874 176.094 -0.409 0.000 1.049 323 V CA -0.381 61.561 62.300 -0.597 0.000 0.969 323 V CB 1.381 32.954 31.823 -0.417 0.000 0.995 323 V HN 0.904 nan 8.190 nan 0.000 0.471 324 S N 3.515 118.957 115.700 -0.430 0.000 2.638 324 S HA 0.721 5.202 4.470 0.019 0.000 0.274 324 S C -1.011 173.469 174.600 -0.200 0.000 1.157 324 S CA -0.881 57.167 58.200 -0.252 0.000 0.826 324 S CB 2.450 65.529 63.200 -0.202 0.000 1.139 324 S HN 0.860 nan 8.310 nan 0.000 0.474 325 N N -0.011 118.616 118.700 -0.122 0.000 3.049 325 N HA 0.083 4.835 4.740 0.019 0.000 0.244 325 N C -1.879 173.601 175.510 -0.049 0.000 1.203 325 N CA -0.433 52.572 53.050 -0.076 0.000 0.945 325 N CB 1.834 40.282 38.487 -0.066 0.000 1.616 325 N HN 0.783 nan 8.380 nan 0.000 0.505 326 K N 1.728 122.112 120.400 -0.027 0.000 2.021 326 K HA 0.243 4.574 4.320 0.019 0.000 0.238 326 K C 0.559 177.150 176.600 -0.015 0.000 1.149 326 K CA 1.080 57.357 56.287 -0.017 0.000 1.105 326 K CB -0.792 31.706 32.500 -0.004 0.000 1.246 326 K HN 0.677 nan 8.250 nan 0.000 0.307 327 G N 3.224 112.010 108.800 -0.023 0.000 3.914 327 G HA2 -0.064 3.907 3.960 0.019 0.000 0.187 327 G HA3 -0.064 3.907 3.960 0.019 0.000 0.187 327 G C -0.202 174.680 174.900 -0.030 0.000 0.927 327 G CA -0.664 44.424 45.100 -0.021 0.000 0.893 327 G HN 0.359 nan 8.290 nan 0.000 0.354 328 L N 2.993 124.190 121.223 -0.042 0.000 2.453 328 L HA 0.234 4.585 4.340 0.019 0.000 0.272 328 L C -0.180 176.662 176.870 -0.046 0.000 1.182 328 L CA -1.223 53.586 54.840 -0.051 0.000 0.858 328 L CB 0.979 42.995 42.059 -0.071 0.000 1.120 328 L HN 0.157 nan 8.230 nan 0.000 0.474 329 P HA -0.058 nan 4.420 nan 0.000 0.217 329 P C 0.054 177.329 177.300 -0.042 0.000 1.150 329 P CA 0.814 63.892 63.100 -0.037 0.000 0.832 329 P CB 0.483 32.162 31.700 -0.034 0.000 0.787 330 S N -1.882 113.786 115.700 -0.053 0.000 2.625 330 S HA 0.340 4.821 4.470 0.019 0.000 0.271 330 S C -0.792 173.761 174.600 -0.078 0.000 1.161 330 S CA -0.577 57.588 58.200 -0.058 0.000 0.820 330 S CB 1.627 64.797 63.200 -0.051 0.000 1.137 330 S HN -0.117 nan 8.310 nan 0.000 0.470 331 S N 1.386 117.036 115.700 -0.085 0.000 2.528 331 S HA 0.392 4.873 4.470 0.019 0.000 0.277 331 S C -0.126 174.406 174.600 -0.114 0.000 1.297 331 S CA -0.363 57.768 58.200 -0.115 0.000 1.052 331 S CB -0.231 62.899 63.200 -0.117 0.000 0.917 331 S HN 0.429 nan 8.310 nan 0.000 0.492 332 I N 3.272 123.758 120.570 -0.141 0.000 2.342 332 I HA 0.273 4.454 4.170 0.019 0.000 0.291 332 I C 0.490 176.517 176.117 -0.150 0.000 1.010 332 I CA -0.229 60.989 61.300 -0.136 0.000 1.308 332 I CB 0.902 38.811 38.000 -0.152 0.000 1.400 332 I HN 0.566 nan 8.210 nan 0.000 0.488 333 E N 5.298 125.429 120.200 -0.116 0.000 2.221 333 E HA 0.592 4.953 4.350 0.019 0.000 0.268 333 E C -0.934 175.609 176.600 -0.095 0.000 0.933 333 E CA -1.063 55.274 56.400 -0.105 0.000 0.809 333 E CB 2.437 32.107 29.700 -0.049 0.000 1.190 333 E HN 0.237 nan 8.360 nan 0.000 0.406 334 K N 0.378 120.724 120.400 -0.089 0.000 2.502 334 K HA 0.466 4.798 4.320 0.019 0.000 0.257 334 K C -1.728 174.875 176.600 0.006 0.000 0.938 334 K CA -0.451 55.803 56.287 -0.054 0.000 0.819 334 K CB 2.229 34.676 32.500 -0.088 0.000 1.333 334 K HN 0.434 nan 8.250 nan 0.000 0.434 335 T N 3.619 118.205 114.554 0.053 0.000 2.921 335 T HA 0.620 4.981 4.350 0.019 0.000 0.297 335 T C -0.743 174.050 174.700 0.155 0.000 1.013 335 T CA -0.728 61.440 62.100 0.113 0.000 0.990 335 T CB 0.351 69.267 68.868 0.081 0.000 1.023 335 T HN 0.579 nan 8.240 nan 0.000 0.447 336 I N -0.651 120.072 120.570 0.255 0.000 2.785 336 I HA 0.967 5.148 4.170 0.019 0.000 0.302 336 I C -0.704 175.561 176.117 0.247 0.000 1.069 336 I CA -0.712 60.761 61.300 0.289 0.000 1.045 336 I CB 2.499 40.751 38.000 0.421 0.000 1.236 336 I HN 0.543 nan 8.210 nan 0.000 0.429 337 S N 1.774 117.481 115.700 0.012 0.000 2.615 337 S HA 0.385 4.866 4.470 0.019 0.000 0.269 337 S C -1.214 173.075 174.600 -0.518 0.000 1.161 337 S CA -1.143 56.820 58.200 -0.396 0.000 0.817 337 S CB 1.818 64.907 63.200 -0.184 0.000 1.131 337 S HN 0.879 nan 8.310 nan 0.000 0.467 338 K N 0.334 120.259 120.400 -0.791 0.000 2.258 338 K HA 0.673 5.004 4.320 0.019 0.000 0.264 338 K C 0.108 176.599 176.600 -0.181 0.000 1.007 338 K CA -0.431 55.597 56.287 -0.431 0.000 0.941 338 K CB 0.342 32.556 32.500 -0.476 0.000 0.966 338 K HN 0.629 nan 8.250 nan 0.000 0.480 339 A N 3.503 126.263 122.820 -0.100 0.000 2.517 339 A HA -0.027 4.304 4.320 0.019 0.000 0.284 339 A C -0.030 177.568 177.584 0.024 0.000 1.195 339 A CA 0.019 52.031 52.037 -0.041 0.000 0.873 339 A CB -0.424 18.497 19.000 -0.132 0.000 1.055 339 A HN 0.563 nan 8.150 nan 0.000 0.538 340 K N 1.675 122.116 120.400 0.069 0.000 2.437 340 K HA 0.260 4.591 4.320 0.019 0.000 0.277 340 K C 0.541 177.292 176.600 0.251 0.000 1.073 340 K CA 1.419 57.770 56.287 0.107 0.000 1.105 340 K CB -0.057 32.483 32.500 0.066 0.000 0.881 340 K HN 1.208 nan 8.250 nan 0.000 0.475 341 G N 2.256 111.228 108.800 0.288 0.000 2.376 341 G HA2 -0.032 3.939 3.960 0.019 0.000 0.302 341 G HA3 -0.032 3.939 3.960 0.019 0.000 0.302 341 G C -1.471 173.639 174.900 0.350 0.000 1.586 341 G CA -0.913 44.395 45.100 0.346 0.000 0.907 341 G HN 0.481 nan 8.290 nan 0.000 0.655 342 Q N 1.589 121.487 119.800 0.162 0.000 2.271 342 Q HA 0.301 4.653 4.340 0.019 0.000 0.273 342 Q C -1.728 174.436 176.000 0.274 0.000 1.051 342 Q CA -1.251 54.644 55.803 0.154 0.000 0.901 342 Q CB 0.768 29.546 28.738 0.067 0.000 1.174 342 Q HN 0.372 nan 8.270 nan 0.000 0.385 343 P HA 0.047 nan 4.420 nan 0.000 0.268 343 P C -1.188 176.289 177.300 0.296 0.000 1.205 343 P CA 0.296 63.599 63.100 0.338 0.000 0.771 343 P CB 0.701 32.511 31.700 0.183 0.000 0.858 344 R N 1.075 121.805 120.500 0.382 0.000 2.561 344 R HA 0.262 4.613 4.340 0.019 0.000 0.297 344 R C 0.092 176.581 176.300 0.315 0.000 0.969 344 R CA -0.770 55.502 56.100 0.288 0.000 0.879 344 R CB 1.843 32.295 30.300 0.253 0.000 1.178 344 R HN 0.507 nan 8.270 nan 0.000 0.445 345 E N 5.574 125.911 120.200 0.229 0.000 2.351 345 E HA 0.085 4.446 4.350 0.019 0.000 0.266 345 E C -1.907 174.782 176.600 0.148 0.000 1.031 345 E CA -1.626 54.895 56.400 0.201 0.000 0.911 345 E CB 0.677 30.459 29.700 0.136 0.000 0.986 345 E HN 0.219 nan 8.360 nan 0.000 0.446 346 P HA -0.000 nan 4.420 nan 0.000 0.271 346 P C -1.104 176.187 177.300 -0.014 0.000 1.218 346 P CA -0.087 63.054 63.100 0.069 0.000 0.780 346 P CB 0.852 32.465 31.700 -0.145 0.000 0.901 347 Q N 1.334 121.121 119.800 -0.021 0.000 2.307 347 Q HA 0.431 4.782 4.340 0.019 0.000 0.262 347 Q C -0.489 175.258 176.000 -0.422 0.000 0.961 347 Q CA -0.828 54.847 55.803 -0.213 0.000 0.882 347 Q CB 1.850 30.547 28.738 -0.069 0.000 1.264 347 Q HN 0.227 nan 8.270 nan 0.000 0.446 348 V N 3.493 123.049 119.914 -0.596 0.000 2.459 348 V HA 0.500 4.631 4.120 0.019 0.000 0.295 348 V C -1.003 174.669 176.094 -0.703 0.000 1.029 348 V CA -0.768 61.227 62.300 -0.508 0.000 0.874 348 V CB 0.675 32.298 31.823 -0.334 0.000 0.985 348 V HN 0.575 nan 8.190 nan 0.000 0.438 349 Y N 1.442 121.715 120.300 -0.044 0.000 2.406 349 Y HA 0.609 5.168 4.550 0.016 0.000 0.340 349 Y C 0.566 176.473 175.900 0.012 0.000 0.975 349 Y CA -0.930 57.163 58.100 -0.012 0.000 1.056 349 Y CB 2.165 40.623 38.460 -0.003 0.000 1.210 349 Y HN 0.702 nan 8.280 nan 0.000 0.448 350 T N 1.692 116.348 114.554 0.170 0.000 2.907 350 T HA 0.812 5.173 4.350 0.019 0.000 0.284 350 T C -0.669 174.149 174.700 0.197 0.000 1.004 350 T CA -0.807 61.400 62.100 0.178 0.000 1.063 350 T CB 1.150 70.117 68.868 0.165 0.000 0.992 350 T HN 0.496 nan 8.240 nan 0.000 0.483 351 L N 3.622 124.961 121.223 0.194 0.000 2.381 351 L HA 0.491 4.842 4.340 0.019 0.000 0.274 351 L C -2.183 174.725 176.870 0.064 0.000 0.988 351 L CA -2.418 52.502 54.840 0.134 0.000 0.824 351 L CB 2.539 44.678 42.059 0.132 0.000 1.263 351 L HN 0.495 nan 8.230 nan 0.000 0.410 352 P HA 0.263 nan 4.420 nan 0.000 0.275 352 P C -2.679 174.482 177.300 -0.231 0.000 1.266 352 P CA -1.526 61.508 63.100 -0.111 0.000 0.793 352 P CB -0.263 31.509 31.700 0.120 0.000 1.074 353 P HA 0.053 nan 4.420 nan 0.000 0.268 353 P C 0.230 177.424 177.300 -0.177 0.000 1.205 353 P CA 0.316 63.191 63.100 -0.376 0.000 0.771 353 P CB 0.149 31.500 31.700 -0.580 0.000 0.858 354 S N 1.906 117.529 115.700 -0.128 0.000 2.549 354 S HA -0.039 4.442 4.470 0.019 0.000 0.283 354 S C 1.359 175.926 174.600 -0.054 0.000 1.320 354 S CA -0.223 57.936 58.200 -0.068 0.000 1.058 354 S CB 0.320 63.484 63.200 -0.060 0.000 0.882 354 S HN 0.359 nan 8.310 nan 0.000 0.498 355 Q N 3.071 122.859 119.800 -0.020 0.000 2.368 355 Q HA -0.126 4.225 4.340 0.019 0.000 0.210 355 Q C 1.509 177.504 176.000 -0.009 0.000 0.982 355 Q CA 1.960 57.762 55.803 -0.001 0.000 0.884 355 Q CB -0.095 28.652 28.738 0.015 0.000 0.933 355 Q HN 0.882 nan 8.270 nan 0.000 0.460 356 E N -0.592 119.596 120.200 -0.021 0.000 2.158 356 E HA -0.144 4.217 4.350 0.019 0.000 0.191 356 E C 1.555 178.137 176.600 -0.031 0.000 0.982 356 E CA 0.827 57.215 56.400 -0.021 0.000 0.823 356 E CB 0.004 29.689 29.700 -0.024 0.000 0.766 356 E HN 0.497 nan 8.360 nan 0.000 0.468 357 E N 0.511 120.681 120.200 -0.049 0.000 2.274 357 E HA -0.127 4.235 4.350 0.019 0.000 0.194 357 E C 1.724 178.291 176.600 -0.056 0.000 0.996 357 E CA 0.469 56.830 56.400 -0.065 0.000 0.840 357 E CB 0.192 29.831 29.700 -0.102 0.000 0.772 357 E HN 0.092 nan 8.360 nan 0.000 0.491 358 M N 0.266 119.843 119.600 -0.038 0.000 2.446 358 M HA -0.094 4.397 4.480 0.019 0.000 0.263 358 M C 1.809 178.111 176.300 0.003 0.000 1.066 358 M CA 1.143 56.439 55.300 -0.007 0.000 1.087 358 M CB -0.916 31.700 32.600 0.026 0.000 1.406 358 M HN 0.058 nan 8.290 nan 0.000 0.459 359 T N 0.081 114.632 114.554 -0.006 0.000 2.962 359 T HA -0.030 4.331 4.350 0.019 0.000 0.270 359 T C 1.079 175.775 174.700 -0.006 0.000 1.088 359 T CA 0.796 62.895 62.100 -0.002 0.000 1.127 359 T CB 0.129 68.993 68.868 -0.006 0.000 0.883 359 T HN 0.188 nan 8.240 nan 0.000 0.493 360 K N 1.508 121.899 120.400 -0.016 0.000 2.109 360 K HA 0.351 4.682 4.320 0.019 0.000 0.243 360 K C 0.887 177.479 176.600 -0.012 0.000 1.006 360 K CA -0.396 55.880 56.287 -0.019 0.000 0.917 360 K CB 0.420 32.899 32.500 -0.034 0.000 1.081 360 K HN 0.087 nan 8.250 nan 0.000 0.468 361 N N 0.291 118.985 118.700 -0.011 0.000 2.354 361 N HA -0.087 4.664 4.740 0.019 0.000 0.179 361 N C -0.287 175.218 175.510 -0.007 0.000 1.021 361 N CA 0.627 53.676 53.050 -0.001 0.000 0.887 361 N CB 0.312 38.800 38.487 0.001 0.000 0.974 361 N HN 0.302 nan 8.380 nan 0.000 0.437 362 Q N 1.599 121.381 119.800 -0.031 0.000 2.401 362 Q HA 0.265 4.616 4.340 0.019 0.000 0.260 362 Q C -0.888 175.053 176.000 -0.097 0.000 1.034 362 Q CA -0.535 55.237 55.803 -0.052 0.000 0.737 362 Q CB 2.151 30.858 28.738 -0.052 0.000 1.227 362 Q HN 0.059 nan 8.270 nan 0.000 0.488 363 V N 0.027 119.862 119.914 -0.132 0.000 2.953 363 V HA 0.629 4.760 4.120 0.019 0.000 0.304 363 V C 0.190 176.108 176.094 -0.292 0.000 1.073 363 V CA -0.552 61.613 62.300 -0.225 0.000 1.064 363 V CB 1.466 33.091 31.823 -0.331 0.000 1.047 363 V HN 0.697 nan 8.190 nan 0.000 0.478 364 S N 3.675 119.188 115.700 -0.312 0.000 2.482 364 S HA 0.758 5.239 4.470 0.019 0.000 0.303 364 S C -0.733 173.631 174.600 -0.393 0.000 1.091 364 S CA -0.845 57.160 58.200 -0.325 0.000 1.057 364 S CB 1.217 64.285 63.200 -0.220 0.000 1.031 364 S HN 0.747 nan 8.310 nan 0.000 0.485 365 L N 2.852 123.796 121.223 -0.465 0.000 2.289 365 L HA 0.513 4.864 4.340 0.019 0.000 0.285 365 L C 0.149 176.912 176.870 -0.179 0.000 1.049 365 L CA -0.430 54.170 54.840 -0.400 0.000 0.804 365 L CB 1.588 43.331 42.059 -0.527 0.000 1.195 365 L HN 0.699 nan 8.230 nan 0.000 0.428 366 T N 0.968 115.558 114.554 0.060 0.000 2.925 366 T HA 0.343 4.704 4.350 0.019 0.000 0.285 366 T C -0.831 174.128 174.700 0.432 0.000 1.021 366 T CA -0.404 61.846 62.100 0.249 0.000 1.042 366 T CB 1.833 70.830 68.868 0.216 0.000 1.037 366 T HN 0.640 nan 8.240 nan 0.000 0.481 367 c N 4.287 123.174 118.600 0.478 0.000 2.407 367 c HA 0.664 5.245 4.570 0.019 0.000 0.328 367 c C -0.765 173.425 174.090 0.167 0.000 1.137 367 c CA -0.951 55.551 56.329 0.288 0.000 1.390 367 c CB -1.000 41.603 42.510 0.154 0.000 1.989 367 c HN 0.841 nan 8.230 nan 0.000 0.432 368 L N 7.612 128.885 121.223 0.084 0.000 2.260 368 L HA 0.676 5.027 4.340 0.019 0.000 0.289 368 L C -0.585 176.275 176.870 -0.017 0.000 1.057 368 L CA 0.364 55.138 54.840 -0.110 0.000 0.811 368 L CB 1.201 43.226 42.059 -0.057 0.000 1.184 368 L HN 0.517 nan 8.230 nan 0.000 0.429 369 V N 5.876 125.780 119.914 -0.016 0.000 2.304 369 V HA 0.552 4.683 4.120 0.019 0.000 0.278 369 V C -0.286 175.985 176.094 0.295 0.000 1.018 369 V CA -0.615 61.719 62.300 0.057 0.000 0.814 369 V CB 0.822 32.626 31.823 -0.032 0.000 1.021 369 V HN 0.877 nan 8.190 nan 0.000 0.440 370 K N 2.056 122.620 120.400 0.273 0.000 2.433 370 K HA 0.930 5.261 4.320 0.019 0.000 0.252 370 K C 0.580 177.336 176.600 0.259 0.000 1.015 370 K CA -0.216 56.256 56.287 0.308 0.000 0.860 370 K CB 1.433 34.024 32.500 0.151 0.000 1.359 370 K HN 0.865 nan 8.250 nan 0.000 0.452 371 G N -0.145 108.742 108.800 0.144 0.000 2.143 371 G HA2 -0.240 3.732 3.960 0.019 0.000 0.248 371 G HA3 -0.240 3.732 3.960 0.019 0.000 0.248 371 G C -0.327 174.670 174.900 0.162 0.000 0.991 371 G CA 0.614 45.780 45.100 0.111 0.000 0.689 371 G HN 0.812 nan 8.290 nan 0.000 0.522 372 F N -1.220 118.797 119.950 0.112 0.000 2.408 372 F HA 0.890 5.421 4.527 0.006 0.000 0.325 372 F C -0.248 175.709 175.800 0.261 0.000 1.082 372 F CA -2.451 55.572 58.000 0.037 0.000 1.032 372 F CB 1.211 40.020 39.000 -0.318 0.000 1.259 372 F HN 0.242 nan 8.300 nan 0.000 0.503 373 Y N 1.370 121.873 120.300 0.339 0.000 2.465 373 Y HA 0.437 4.998 4.550 0.017 0.000 0.323 373 Y C -3.072 173.091 175.900 0.439 0.000 1.191 373 Y CA -2.195 56.113 58.100 0.347 0.000 1.082 373 Y CB 1.998 40.628 38.460 0.284 0.000 1.334 373 Y HN 0.441 nan 8.280 nan 0.000 0.449 374 P HA 0.146 nan 4.420 nan 0.000 0.286 374 P C 0.363 177.476 177.300 -0.313 0.000 1.293 374 P CA 0.732 63.375 63.100 -0.763 0.000 0.770 374 P CB 0.739 32.107 31.700 -0.553 0.000 1.206 375 S N -1.765 113.477 115.700 -0.763 0.000 2.383 375 S HA -0.109 4.372 4.470 0.019 0.000 0.227 375 S C 0.389 174.944 174.600 -0.075 0.000 1.026 375 S CA 0.876 58.671 58.200 -0.674 0.000 0.981 375 S CB -1.249 61.344 63.200 -1.011 0.000 0.818 375 S HN 0.378 nan 8.310 nan 0.000 0.472 376 D N 2.174 122.524 120.400 -0.084 0.000 2.554 376 D HA 0.215 4.866 4.640 0.019 0.000 0.251 376 D C -0.185 176.153 176.300 0.064 0.000 1.213 376 D CA 0.780 54.780 54.000 0.000 0.000 0.900 376 D CB 0.135 40.949 40.800 0.023 0.000 1.135 376 D HN 0.451 nan 8.370 nan 0.000 0.522 377 I N -0.139 120.412 120.570 -0.031 0.000 3.263 377 I HA 0.564 4.745 4.170 0.019 0.000 0.314 377 I C -1.699 174.359 176.117 -0.098 0.000 1.269 377 I CA -0.924 60.309 61.300 -0.113 0.000 0.942 377 I CB 2.068 39.754 38.000 -0.523 0.000 1.305 377 I HN 0.325 nan 8.210 nan 0.000 0.474 378 A N 3.791 126.545 122.820 -0.110 0.000 2.414 378 A HA 0.707 5.038 4.320 0.019 0.000 0.286 378 A C -1.852 175.684 177.584 -0.080 0.000 1.073 378 A CA -0.381 51.623 52.037 -0.055 0.000 0.727 378 A CB 1.353 20.343 19.000 -0.017 0.000 1.215 378 A HN 0.318 nan 8.150 nan 0.000 0.430 379 V N 2.414 122.308 119.914 -0.034 0.000 2.540 379 V HA 0.625 4.757 4.120 0.019 0.000 0.302 379 V C -0.174 175.927 176.094 0.013 0.000 1.035 379 V CA -0.412 61.845 62.300 -0.072 0.000 0.873 379 V CB 1.554 33.342 31.823 -0.058 0.000 0.992 379 V HN 0.988 nan 8.190 nan 0.000 0.428 380 E N 2.272 122.385 120.200 -0.145 0.000 2.416 380 E HA 0.554 4.915 4.350 0.019 0.000 0.273 380 E C -1.847 174.505 176.600 -0.415 0.000 0.935 380 E CA -0.708 55.594 56.400 -0.162 0.000 0.784 380 E CB 2.746 32.457 29.700 0.019 0.000 1.301 380 E HN 0.580 nan 8.360 nan 0.000 0.454 381 W N 1.248 122.188 121.300 -0.599 0.000 2.761 381 W HA 0.351 5.017 4.660 0.011 0.000 0.340 381 W C -0.567 175.880 176.519 -0.121 0.000 1.072 381 W CA -0.261 56.866 57.345 -0.363 0.000 1.215 381 W CB 1.722 30.887 29.460 -0.493 0.000 1.420 381 W HN 0.419 nan 8.180 nan 0.000 0.519 382 E N 0.100 120.447 120.200 0.244 0.000 2.352 382 E HA 0.542 4.903 4.350 0.019 0.000 0.280 382 E C -0.371 176.340 176.600 0.185 0.000 0.930 382 E CA -0.769 55.741 56.400 0.184 0.000 0.765 382 E CB 1.811 31.573 29.700 0.103 0.000 1.219 382 E HN 0.274 nan 8.360 nan 0.000 0.434 383 S N 2.563 118.326 115.700 0.105 0.000 2.720 383 S HA 0.089 4.571 4.470 0.019 0.000 0.161 383 S C 0.713 175.258 174.600 -0.092 0.000 0.936 383 S CA -0.231 57.919 58.200 -0.083 0.000 1.419 383 S CB -0.475 62.623 63.200 -0.169 0.000 0.608 383 S HN 0.611 nan 8.310 nan 0.000 0.465 384 N N 2.010 120.653 118.700 -0.095 0.000 2.968 384 N HA 0.207 4.958 4.740 0.019 0.000 0.271 384 N C 0.649 176.144 175.510 -0.024 0.000 1.174 384 N CA 0.690 53.701 53.050 -0.066 0.000 1.096 384 N CB -0.499 37.946 38.487 -0.071 0.000 1.403 384 N HN 0.951 nan 8.380 nan 0.000 0.522 385 G N 1.950 110.745 108.800 -0.008 0.000 2.341 385 G HA2 -0.285 3.687 3.960 0.019 0.000 0.292 385 G HA3 -0.285 3.687 3.960 0.019 0.000 0.292 385 G C -0.168 174.742 174.900 0.017 0.000 1.021 385 G CA 0.495 45.599 45.100 0.006 0.000 0.905 385 G HN 0.671 nan 8.290 nan 0.000 0.508 386 Q N -0.715 119.105 119.800 0.033 0.000 2.284 386 Q HA 0.482 4.833 4.340 0.019 0.000 0.269 386 Q C -2.963 173.086 176.000 0.082 0.000 1.026 386 Q CA -2.139 53.693 55.803 0.048 0.000 0.831 386 Q CB 2.568 31.330 28.738 0.039 0.000 1.322 386 Q HN 0.113 nan 8.270 nan 0.000 0.419 387 P HA 0.037 nan 4.420 nan 0.000 0.268 387 P C -1.172 176.230 177.300 0.170 0.000 1.204 387 P CA 0.144 63.328 63.100 0.140 0.000 0.768 387 P CB 0.572 32.355 31.700 0.138 0.000 0.842 388 E N 2.899 123.236 120.200 0.227 0.000 2.134 388 E HA 0.073 4.434 4.350 0.019 0.000 0.278 388 E C 0.603 177.411 176.600 0.346 0.000 0.959 388 E CA -0.373 56.175 56.400 0.247 0.000 0.783 388 E CB 0.932 30.791 29.700 0.265 0.000 1.095 388 E HN 0.443 nan 8.360 nan 0.000 0.399 389 N N 2.127 120.970 118.700 0.238 0.000 2.446 389 N HA -0.117 4.634 4.740 0.019 0.000 0.179 389 N C 0.397 175.974 175.510 0.111 0.000 1.054 389 N CA 0.216 53.378 53.050 0.187 0.000 0.905 389 N CB -0.026 38.512 38.487 0.084 0.000 0.973 389 N HN 0.132 nan 8.380 nan 0.000 0.448 390 N N 0.567 119.345 118.700 0.129 0.000 3.050 390 N HA 0.059 4.810 4.740 0.019 0.000 0.289 390 N C -1.495 174.055 175.510 0.066 0.000 1.209 390 N CA -0.382 52.694 53.050 0.044 0.000 1.154 390 N CB -0.789 37.710 38.487 0.020 0.000 1.444 390 N HN 0.438 nan 8.380 nan 0.000 0.529 391 Y N -0.896 119.358 120.300 -0.077 0.000 2.592 391 Y HA 0.600 5.161 4.550 0.017 0.000 0.334 391 Y C -1.444 174.441 175.900 -0.024 0.000 1.136 391 Y CA -1.164 56.862 58.100 -0.122 0.000 1.042 391 Y CB 1.030 39.367 38.460 -0.204 0.000 1.325 391 Y HN -0.231 nan 8.280 nan 0.000 0.457 392 K N 1.709 122.123 120.400 0.023 0.000 2.443 392 K HA 0.720 5.051 4.320 0.019 0.000 0.251 392 K C -1.460 175.245 176.600 0.175 0.000 0.972 392 K CA -0.955 55.322 56.287 -0.018 0.000 0.833 392 K CB 2.407 34.889 32.500 -0.029 0.000 1.317 392 K HN 0.907 nan 8.250 nan 0.000 0.441 393 T N 1.107 115.749 114.554 0.146 0.000 2.879 393 T HA 0.255 4.616 4.350 0.019 0.000 0.290 393 T C -0.392 174.391 174.700 0.138 0.000 0.993 393 T CA -0.711 61.515 62.100 0.209 0.000 0.975 393 T CB 1.413 70.431 68.868 0.251 0.000 0.981 393 T HN 0.665 nan 8.240 nan 0.000 0.439 394 T N 2.403 117.054 114.554 0.162 0.000 2.913 394 T HA 0.433 4.795 4.350 0.019 0.000 0.297 394 T C -2.275 172.489 174.700 0.106 0.000 1.029 394 T CA -1.483 60.690 62.100 0.122 0.000 1.104 394 T CB 0.279 69.239 68.868 0.152 0.000 0.964 394 T HN 0.262 nan 8.240 nan 0.000 0.532 395 P HA 0.255 nan 4.420 nan 0.000 0.271 395 P C -2.731 174.602 177.300 0.054 0.000 1.233 395 P CA -1.559 61.576 63.100 0.058 0.000 0.789 395 P CB -0.893 30.829 31.700 0.038 0.000 0.951 396 P HA 0.081 nan 4.420 nan 0.000 0.271 396 P C -0.536 176.795 177.300 0.052 0.000 1.233 396 P CA 0.287 63.460 63.100 0.121 0.000 0.764 396 P CB 0.237 32.036 31.700 0.165 0.000 0.825 397 V N 5.606 125.349 119.914 -0.286 0.000 2.407 397 V HA 0.111 4.243 4.120 0.019 0.000 0.278 397 V C 0.399 176.273 176.094 -0.366 0.000 1.037 397 V CA -0.706 61.340 62.300 -0.423 0.000 0.900 397 V CB 1.333 32.619 31.823 -0.896 0.000 0.983 397 V HN 0.384 nan 8.190 nan 0.000 0.459 398 L N 5.432 126.493 121.223 -0.271 0.000 2.536 398 L HA 0.282 4.633 4.340 0.019 0.000 0.282 398 L C 0.251 176.996 176.870 -0.208 0.000 1.147 398 L CA 0.437 54.975 54.840 -0.504 0.000 0.936 398 L CB -0.330 41.452 42.059 -0.462 0.000 1.279 398 L HN 0.695 nan 8.230 nan 0.000 0.461 399 D N 1.840 122.187 120.400 -0.089 0.000 2.369 399 D HA 0.058 4.709 4.640 0.019 0.000 0.241 399 D C 1.146 177.424 176.300 -0.038 0.000 1.271 399 D CA 0.405 54.464 54.000 0.099 0.000 0.942 399 D CB 1.287 42.188 40.800 0.168 0.000 1.129 399 D HN 0.629 nan 8.370 nan 0.000 0.476 400 S N -0.013 115.678 115.700 -0.014 0.000 2.382 400 S HA -0.179 4.302 4.470 0.019 0.000 0.228 400 S C 1.183 175.747 174.600 -0.060 0.000 1.027 400 S CA 0.988 59.165 58.200 -0.038 0.000 0.991 400 S CB -0.204 62.980 63.200 -0.027 0.000 0.823 400 S HN 0.569 nan 8.310 nan 0.000 0.469 401 D N 0.481 120.845 120.400 -0.060 0.000 2.379 401 D HA 0.118 4.769 4.640 0.019 0.000 0.243 401 D C 1.431 177.673 176.300 -0.097 0.000 1.088 401 D CA 0.746 54.707 54.000 -0.065 0.000 0.925 401 D CB -0.646 40.127 40.800 -0.046 0.000 0.888 401 D HN 0.432 nan 8.370 nan 0.000 0.529 402 G N -0.465 108.254 108.800 -0.136 0.000 2.304 402 G HA2 -0.342 3.629 3.960 0.019 0.000 0.252 402 G HA3 -0.342 3.629 3.960 0.019 0.000 0.252 402 G C 0.716 175.471 174.900 -0.241 0.000 1.014 402 G CA 0.835 45.821 45.100 -0.190 0.000 0.619 402 G HN 0.617 nan 8.290 nan 0.000 0.525 403 S N -0.153 115.448 115.700 -0.164 0.000 2.625 403 S HA 0.805 5.286 4.470 0.019 0.000 0.262 403 S C 0.073 174.499 174.600 -0.290 0.000 1.223 403 S CA -0.226 57.934 58.200 -0.066 0.000 0.993 403 S CB 1.078 64.278 63.200 -0.000 0.000 1.051 403 S HN 0.506 nan 8.310 nan 0.000 0.562 404 F N -0.296 119.448 119.950 -0.344 0.000 2.639 404 F HA 0.822 5.346 4.527 -0.006 0.000 0.339 404 F C -0.319 175.125 175.800 -0.593 0.000 1.071 404 F CA -1.086 56.583 58.000 -0.551 0.000 0.994 404 F CB 1.810 40.282 39.000 -0.880 0.000 1.341 404 F HN 0.782 nan 8.300 nan 0.000 0.498 405 F N 0.715 120.519 119.950 -0.243 0.000 2.719 405 F HA 0.778 5.341 4.527 0.060 0.000 0.309 405 F C -2.294 173.622 175.800 0.192 0.000 1.138 405 F CA -1.457 56.543 58.000 0.000 0.000 0.943 405 F CB 1.065 40.055 39.000 -0.016 0.000 1.304 405 F HN 0.448 nan 8.300 nan 0.000 0.445 406 L N 0.007 121.453 121.223 0.371 0.000 2.801 406 L HA 0.796 5.147 4.340 0.019 0.000 0.264 406 L C -2.260 174.753 176.870 0.239 0.000 1.086 406 L CA -1.627 53.370 54.840 0.262 0.000 0.920 406 L CB 1.430 43.640 42.059 0.251 0.000 1.529 406 L HN 0.760 nan 8.230 nan 0.000 0.399 407 Y N -0.810 119.632 120.300 0.236 0.000 2.457 407 Y HA 0.748 5.302 4.550 0.006 0.000 0.343 407 Y C -0.189 175.842 175.900 0.219 0.000 0.994 407 Y CA -0.458 57.780 58.100 0.230 0.000 1.031 407 Y CB 2.574 41.159 38.460 0.208 0.000 1.246 407 Y HN 0.775 nan 8.280 nan 0.000 0.449 408 S N 3.360 119.322 115.700 0.436 0.000 2.473 408 S HA 0.595 5.076 4.470 0.019 0.000 0.307 408 S C -1.109 173.767 174.600 0.460 0.000 1.094 408 S CA -0.749 57.739 58.200 0.480 0.000 1.070 408 S CB 0.642 64.196 63.200 0.589 0.000 1.019 408 S HN 0.725 nan 8.310 nan 0.000 0.480 409 R N 4.438 125.092 120.500 0.256 0.000 2.360 409 R HA 0.547 4.898 4.340 0.019 0.000 0.318 409 R C -1.477 174.686 176.300 -0.229 0.000 0.950 409 R CA -0.699 55.408 56.100 0.012 0.000 0.837 409 R CB 0.820 31.122 30.300 0.004 0.000 1.165 409 R HN 0.562 nan 8.270 nan 0.000 0.458 410 L N 3.454 124.270 121.223 -0.678 0.000 2.312 410 L HA 0.436 4.787 4.340 0.019 0.000 0.281 410 L C -0.810 175.769 176.870 -0.485 0.000 1.070 410 L CA 0.354 54.711 54.840 -0.804 0.000 0.805 410 L CB 2.041 43.156 42.059 -1.573 0.000 1.174 410 L HN 0.626 nan 8.230 nan 0.000 0.434 411 T N 5.294 119.669 114.554 -0.298 0.000 2.788 411 T HA 0.579 4.941 4.350 0.019 0.000 0.296 411 T C -0.636 173.952 174.700 -0.186 0.000 1.009 411 T CA -0.380 61.588 62.100 -0.220 0.000 0.949 411 T CB 0.735 69.523 68.868 -0.133 0.000 0.946 411 T HN 0.559 nan 8.240 nan 0.000 0.453 412 V N 0.388 120.173 119.914 -0.217 0.000 2.735 412 V HA 0.647 4.779 4.120 0.019 0.000 0.310 412 V C -0.598 175.466 176.094 -0.051 0.000 1.061 412 V CA -1.290 60.936 62.300 -0.123 0.000 0.913 412 V CB 1.794 33.492 31.823 -0.210 0.000 1.005 412 V HN 0.522 nan 8.190 nan 0.000 0.428 413 D N 3.053 123.468 120.400 0.025 0.000 2.488 413 D HA 0.095 4.746 4.640 0.019 0.000 0.238 413 D C 0.989 177.342 176.300 0.088 0.000 1.138 413 D CA 0.281 54.308 54.000 0.044 0.000 0.873 413 D CB 1.163 42.001 40.800 0.063 0.000 1.183 413 D HN 0.742 nan 8.370 nan 0.000 0.458 414 K N 1.592 122.037 120.400 0.075 0.000 2.209 414 K HA -0.149 4.182 4.320 0.019 0.000 0.204 414 K C 1.430 178.137 176.600 0.178 0.000 1.048 414 K CA 0.883 57.253 56.287 0.139 0.000 0.940 414 K CB 0.082 32.635 32.500 0.088 0.000 0.729 414 K HN 0.461 nan 8.250 nan 0.000 0.451 415 S N 0.637 116.410 115.700 0.121 0.000 2.356 415 S HA -0.190 4.291 4.470 0.019 0.000 0.223 415 S C 2.074 176.751 174.600 0.128 0.000 1.032 415 S CA 1.183 59.445 58.200 0.104 0.000 1.005 415 S CB -0.390 62.854 63.200 0.074 0.000 0.867 415 S HN 0.349 nan 8.310 nan 0.000 0.449 416 R N 0.388 120.989 120.500 0.169 0.000 2.075 416 R HA -0.039 4.312 4.340 0.019 0.000 0.232 416 R C 2.252 178.728 176.300 0.294 0.000 1.126 416 R CA 1.437 57.670 56.100 0.221 0.000 0.963 416 R CB -0.440 30.034 30.300 0.290 0.000 0.858 416 R HN 0.714 nan 8.270 nan 0.000 0.435 417 W N 0.956 122.339 121.300 0.138 0.000 2.363 417 W HA -0.199 4.474 4.660 0.022 0.000 0.296 417 W C 1.110 177.693 176.519 0.108 0.000 1.212 417 W CA 1.062 58.483 57.345 0.127 0.000 1.260 417 W CB 0.005 29.465 29.460 -0.000 0.000 1.131 417 W HN 0.214 nan 8.180 nan 0.000 0.530 418 Q N 0.678 120.521 119.800 0.072 0.000 2.170 418 Q HA -0.175 4.176 4.340 0.019 0.000 0.203 418 Q C 1.720 177.669 176.000 -0.086 0.000 0.976 418 Q CA 1.481 57.267 55.803 -0.028 0.000 0.858 418 Q CB -0.574 28.201 28.738 0.062 0.000 0.907 418 Q HN 0.549 nan 8.270 nan 0.000 0.433 419 E N -0.450 119.726 120.200 -0.040 0.000 2.516 419 E HA 0.012 4.373 4.350 0.019 0.000 0.199 419 E C 0.670 177.212 176.600 -0.096 0.000 1.069 419 E CA 0.339 56.712 56.400 -0.045 0.000 0.876 419 E CB -0.064 29.635 29.700 -0.002 0.000 0.843 419 E HN 0.479 nan 8.360 nan 0.000 0.530 420 G N 1.982 110.667 108.800 -0.190 0.000 2.176 420 G HA2 -0.268 3.703 3.960 0.019 0.000 0.252 420 G HA3 -0.268 3.703 3.960 0.019 0.000 0.252 420 G C -0.086 174.715 174.900 -0.164 0.000 1.024 420 G CA -0.142 44.821 45.100 -0.229 0.000 0.755 420 G HN 0.217 nan 8.290 nan 0.000 0.507 421 N N -0.656 117.979 118.700 -0.107 0.000 2.453 421 N HA 0.300 5.052 4.740 0.019 0.000 0.253 421 N C 0.095 175.512 175.510 -0.154 0.000 1.252 421 N CA 0.379 53.334 53.050 -0.159 0.000 0.917 421 N CB 2.036 40.386 38.487 -0.229 0.000 1.117 421 N HN 0.310 nan 8.380 nan 0.000 0.442 422 V N 3.953 123.716 119.914 -0.251 0.000 2.347 422 V HA 0.431 4.562 4.120 0.019 0.000 0.280 422 V C -1.080 174.913 176.094 -0.168 0.000 1.021 422 V CA -0.448 61.806 62.300 -0.076 0.000 0.847 422 V CB -0.346 31.456 31.823 -0.035 0.000 0.990 422 V HN 0.359 nan 8.190 nan 0.000 0.444 423 F N 3.715 123.790 119.950 0.208 0.000 2.440 423 F HA 0.760 5.299 4.527 0.019 0.000 0.328 423 F C 0.714 176.654 175.800 0.232 0.000 1.070 423 F CA -0.473 57.696 58.000 0.281 0.000 1.011 423 F CB 2.142 41.401 39.000 0.431 0.000 1.226 423 F HN 0.427 nan 8.300 nan 0.000 0.491 424 S N 0.095 115.994 115.700 0.331 0.000 2.547 424 S HA 0.354 4.835 4.470 0.019 0.000 0.281 424 S C -1.464 172.938 174.600 -0.329 0.000 1.118 424 S CA -0.725 57.492 58.200 0.028 0.000 0.947 424 S CB 1.683 64.888 63.200 0.009 0.000 1.053 424 S HN 0.799 nan 8.310 nan 0.000 0.482 425 c N 3.946 122.162 118.600 -0.639 0.000 2.225 425 c HA 0.633 5.215 4.570 0.019 0.000 0.328 425 c C 0.221 173.944 174.090 -0.612 0.000 1.187 425 c CA -0.349 55.344 56.329 -1.060 0.000 1.665 425 c CB -1.594 40.280 42.510 -1.059 0.000 2.253 425 c HN 0.820 nan 8.230 nan 0.000 0.497 426 S N 4.377 119.758 115.700 -0.532 0.000 2.438 426 S HA 0.531 5.012 4.470 0.019 0.000 0.293 426 S C -0.379 173.958 174.600 -0.439 0.000 1.141 426 S CA -0.447 57.481 58.200 -0.454 0.000 1.080 426 S CB 1.428 64.493 63.200 -0.226 0.000 0.978 426 S HN 0.846 nan 8.310 nan 0.000 0.479 427 V N 5.707 125.321 119.914 -0.501 0.000 2.604 427 V HA 0.607 4.738 4.120 0.019 0.000 0.305 427 V C -1.063 174.839 176.094 -0.320 0.000 1.043 427 V CA -0.878 61.205 62.300 -0.363 0.000 0.888 427 V CB 1.643 33.262 31.823 -0.339 0.000 0.995 427 V HN 0.932 nan 8.190 nan 0.000 0.429 428 M N 6.384 125.882 119.600 -0.171 0.000 2.227 428 M HA 0.564 5.055 4.480 0.019 0.000 0.335 428 M C -1.228 175.054 176.300 -0.029 0.000 1.053 428 M CA -0.432 54.837 55.300 -0.052 0.000 0.973 428 M CB 1.570 34.190 32.600 0.034 0.000 1.623 428 M HN 0.914 nan 8.290 nan 0.000 0.434 429 H N 0.297 119.273 119.070 -0.157 0.000 3.085 429 H HA 0.134 4.701 4.556 0.019 0.000 0.356 429 H C 0.214 175.386 175.328 -0.260 0.000 1.178 429 H CA -0.354 55.573 56.048 -0.202 0.000 1.214 429 H CB 1.641 31.271 29.762 -0.220 0.000 1.881 429 H HN 0.825 nan 8.280 nan 0.000 0.538 430 E N 3.157 122.788 120.200 -0.948 0.000 2.113 430 E HA -0.273 4.088 4.350 0.019 0.000 0.210 430 E C 1.040 177.356 176.600 -0.474 0.000 1.040 430 E CA 1.970 57.875 56.400 -0.826 0.000 0.847 430 E CB -0.172 29.151 29.700 -0.628 0.000 0.755 430 E HN 0.621 nan 8.360 nan 0.000 0.459 431 A N 0.574 123.222 122.820 -0.286 0.000 2.261 431 A HA 0.177 4.508 4.320 0.019 0.000 0.208 431 A C 0.590 178.243 177.584 0.116 0.000 1.223 431 A CA -0.016 52.041 52.037 0.033 0.000 0.833 431 A CB -0.240 18.860 19.000 0.167 0.000 0.830 431 A HN 0.164 nan 8.150 nan 0.000 0.483 432 L N -1.483 119.796 121.223 0.094 0.000 2.357 432 L HA 0.262 4.614 4.340 0.019 0.000 0.273 432 L C 1.750 178.742 176.870 0.204 0.000 1.080 432 L CA -0.748 54.178 54.840 0.142 0.000 0.803 432 L CB 0.746 42.867 42.059 0.104 0.000 1.174 432 L HN 0.556 nan 8.230 nan 0.000 0.443 433 H N 2.550 121.681 119.070 0.102 0.000 2.297 433 H HA -0.274 4.293 4.556 0.018 0.000 0.289 433 H C 1.269 176.660 175.328 0.106 0.000 1.105 433 H CA 2.647 58.750 56.048 0.092 0.000 1.219 433 H CB 0.146 29.946 29.762 0.062 0.000 1.351 433 H HN 0.676 nan 8.280 nan 0.000 0.481 434 N N -1.167 117.477 118.700 -0.094 0.000 2.365 434 N HA 0.030 4.781 4.740 0.019 0.000 0.257 434 N C -0.968 174.602 175.510 0.099 0.000 1.287 434 N CA 0.201 53.147 53.050 -0.172 0.000 0.882 434 N CB -0.293 38.078 38.487 -0.194 0.000 1.250 434 N HN 0.577 nan 8.380 nan 0.000 0.507 435 H N -1.370 117.703 119.070 0.005 0.000 2.921 435 H HA -0.277 4.292 4.556 0.021 0.000 0.281 435 H C -1.228 174.164 175.328 0.107 0.000 1.165 435 H CA 1.146 57.214 56.048 0.032 0.000 1.151 435 H CB -1.361 28.410 29.762 0.014 0.000 1.311 435 H HN 0.440 nan 8.280 nan 0.000 0.361 436 Y N -0.406 119.938 120.300 0.073 0.000 2.581 436 Y HA 0.478 5.040 4.550 0.020 0.000 0.337 436 Y C -0.764 175.141 175.900 0.009 0.000 1.108 436 Y CA 0.099 58.210 58.100 0.020 0.000 1.033 436 Y CB 2.513 40.974 38.460 0.003 0.000 1.318 436 Y HN 0.130 nan 8.280 nan 0.000 0.459 437 T N 4.292 118.417 114.554 -0.714 0.000 3.168 437 T HA 0.449 4.810 4.350 0.019 0.000 0.373 437 T C -2.393 171.946 174.700 -0.603 0.000 1.681 437 T CA -0.607 61.239 62.100 -0.422 0.000 1.135 437 T CB 1.045 69.798 68.868 -0.191 0.000 1.477 437 T HN 0.888 nan 8.240 nan 0.000 0.480 438 Q N 2.633 122.226 119.800 -0.345 0.000 2.377 438 Q HA 0.781 5.133 4.340 0.019 0.000 0.279 438 Q C -1.712 174.181 176.000 -0.177 0.000 1.049 438 Q CA -1.298 54.324 55.803 -0.301 0.000 0.825 438 Q CB 2.045 30.649 28.738 -0.224 0.000 1.401 438 Q HN 0.278 nan 8.270 nan 0.000 0.404 439 K N 1.425 121.706 120.400 -0.198 0.000 2.324 439 K HA 0.574 4.905 4.320 0.019 0.000 0.253 439 K C -0.943 175.616 176.600 -0.068 0.000 0.932 439 K CA -0.684 55.533 56.287 -0.116 0.000 0.799 439 K CB 2.309 34.734 32.500 -0.124 0.000 1.154 439 K HN 0.748 nan 8.250 nan 0.000 0.425 440 S N 1.666 117.375 115.700 0.015 0.000 2.687 440 S HA 0.645 5.126 4.470 0.019 0.000 0.283 440 S C -0.161 174.545 174.600 0.177 0.000 1.170 440 S CA -0.748 57.509 58.200 0.096 0.000 1.008 440 S CB 1.027 64.276 63.200 0.083 0.000 1.026 440 S HN 0.361 nan 8.310 nan 0.000 0.541 441 L N 1.120 122.523 121.223 0.300 0.000 2.409 441 L HA 0.671 5.022 4.340 0.019 0.000 0.262 441 L C -0.561 176.538 176.870 0.381 0.000 0.992 441 L CA -0.193 54.891 54.840 0.407 0.000 0.817 441 L CB 2.301 44.714 42.059 0.591 0.000 1.350 441 L HN 0.682 nan 8.230 nan 0.000 0.411 442 S N 1.401 117.243 115.700 0.237 0.000 2.727 442 S HA 0.692 5.173 4.470 0.019 0.000 0.278 442 S C -1.554 172.865 174.600 -0.302 0.000 1.186 442 S CA -0.542 57.609 58.200 -0.081 0.000 0.836 442 S CB 2.167 65.347 63.200 -0.034 0.000 1.186 442 S HN 0.370 nan 8.310 nan 0.000 0.499 443 L N 0.000 120.963 121.223 -0.433 0.000 2.949 443 L HA 0.000 4.351 4.340 0.019 0.000 0.249 443 L CA 0.000 54.628 54.840 -0.354 0.000 0.813 443 L CB 0.000 41.680 42.059 -0.632 0.000 0.961 443 L HN 0.000 nan 8.230 nan 0.000 0.502