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 1t4w_1_A DATA FIRST_RESID 223 DATA SEQUENCE EKWMEIDVLK QKVAKSSDMA FAISSEHEKY LWTKMGCLVP IQVKWKLDKR DATA SEQUENCE HFNSNLSLRI RFVKYDKKEN VEYAIRNPRS DVMKCRSHTE REQHFPFDSF DATA SEQUENCE FYIRNSEHEF SYSAEKGSTF TLIMYPGAVQ ANFDIIFMCQ EKCLDLDDRR DATA SEQUENCE KTMCLAVFLD DENGNEILHA YIKQVRIVAY PRRDWKNFCE REDAKQ 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 223 E HA 0.000 nan 4.350 nan 0.000 0.291 223 E C 0.000 176.667 176.600 0.111 0.000 1.382 223 E CA 0.000 56.471 56.400 0.118 0.000 0.976 223 E CB 0.000 29.761 29.700 0.102 0.000 0.812 224 K N 0.801 121.277 120.400 0.126 0.000 2.523 224 K HA 0.520 4.839 4.320 -0.001 0.000 0.257 224 K C -1.097 175.586 176.600 0.137 0.000 0.932 224 K CA -0.830 55.479 56.287 0.038 0.000 0.812 224 K CB 2.058 34.587 32.500 0.047 0.000 1.326 224 K HN 0.305 nan 8.250 nan 0.000 0.433 225 W N 1.328 122.681 121.300 0.087 0.000 3.005 225 W HA 0.647 5.307 4.660 -0.001 0.000 0.343 225 W C -1.995 174.581 176.519 0.096 0.000 1.243 225 W CA -1.015 56.363 57.345 0.054 0.000 1.186 225 W CB 1.196 30.672 29.460 0.027 0.000 1.453 225 W HN 0.697 nan 8.180 nan 0.000 0.575 226 M N 1.892 121.792 119.600 0.501 0.000 2.421 226 M HA 0.406 4.885 4.480 -0.001 0.000 0.287 226 M C -1.645 174.869 176.300 0.358 0.000 1.183 226 M CA -0.076 55.477 55.300 0.422 0.000 0.916 226 M CB 2.744 35.440 32.600 0.160 0.000 1.701 226 M HN 0.424 nan 8.290 nan 0.000 0.470 227 E N 3.638 124.055 120.200 0.362 0.000 2.340 227 E HA 0.530 4.880 4.350 -0.001 0.000 0.273 227 E C -1.681 174.998 176.600 0.132 0.000 0.891 227 E CA -0.584 55.915 56.400 0.166 0.000 0.757 227 E CB 3.224 32.997 29.700 0.121 0.000 1.231 227 E HN 0.849 nan 8.360 nan 0.000 0.439 228 I N 1.395 121.998 120.570 0.054 0.000 2.509 228 I HA 0.420 4.589 4.170 -0.001 0.000 0.293 228 I C -1.194 174.941 176.117 0.030 0.000 1.020 228 I CA -0.290 61.043 61.300 0.056 0.000 1.088 228 I CB 1.088 39.125 38.000 0.063 0.000 1.267 228 I HN 0.329 nan 8.210 nan 0.000 0.430 229 D N 5.695 126.073 120.400 -0.037 0.000 2.583 229 D HA 0.335 4.975 4.640 -0.001 0.000 0.248 229 D C -1.026 175.147 176.300 -0.212 0.000 1.209 229 D CA -0.232 53.671 54.000 -0.162 0.000 0.848 229 D CB 2.644 43.298 40.800 -0.243 0.000 1.431 229 D HN 0.370 nan 8.370 nan 0.000 0.436 230 V N -1.056 118.640 119.914 -0.363 0.000 2.997 230 V HA 0.453 4.573 4.120 -0.001 0.000 0.311 230 V C 0.081 176.026 176.094 -0.248 0.000 1.066 230 V CA -0.839 61.326 62.300 -0.225 0.000 1.039 230 V CB 1.240 32.994 31.823 -0.115 0.000 1.081 230 V HN 0.396 nan 8.190 nan 0.000 0.467 231 L N 3.425 124.544 121.223 -0.174 0.000 2.454 231 L HA 0.340 4.680 4.340 -0.001 0.000 0.284 231 L C 1.450 178.242 176.870 -0.130 0.000 1.139 231 L CA 0.357 55.109 54.840 -0.145 0.000 0.911 231 L CB -0.375 41.615 42.059 -0.116 0.000 1.262 231 L HN 0.732 nan 8.230 nan 0.000 0.453 232 K N 2.396 122.704 120.400 -0.153 0.000 2.089 232 K HA -0.248 4.071 4.320 -0.001 0.000 0.210 232 K C 1.639 178.196 176.600 -0.072 0.000 1.048 232 K CA 1.675 57.890 56.287 -0.120 0.000 0.926 232 K CB -0.134 32.295 32.500 -0.118 0.000 0.714 232 K HN 0.687 nan 8.250 nan 0.000 0.448 233 Q N 0.909 120.670 119.800 -0.064 0.000 2.047 233 Q HA -0.172 4.168 4.340 -0.001 0.000 0.211 233 Q C 2.079 178.052 176.000 -0.044 0.000 1.005 233 Q CA 2.054 57.830 55.803 -0.046 0.000 0.866 233 Q CB -0.221 28.492 28.738 -0.043 0.000 0.938 233 Q HN 0.343 nan 8.270 nan 0.000 0.414 234 K N -0.322 120.049 120.400 -0.049 0.000 2.062 234 K HA -0.034 4.285 4.320 -0.001 0.000 0.205 234 K C 2.137 178.710 176.600 -0.044 0.000 1.051 234 K CA 1.324 57.586 56.287 -0.042 0.000 0.941 234 K CB -0.178 32.297 32.500 -0.042 0.000 0.719 234 K HN 0.050 nan 8.250 nan 0.000 0.440 235 V N 1.894 121.779 119.914 -0.049 0.000 2.427 235 V HA -0.245 3.874 4.120 -0.001 0.000 0.248 235 V C 2.425 178.475 176.094 -0.073 0.000 1.051 235 V CA 1.672 63.946 62.300 -0.044 0.000 1.048 235 V CB -0.831 30.981 31.823 -0.019 0.000 0.666 235 V HN 0.328 nan 8.190 nan 0.000 0.456 236 A N 0.360 123.141 122.820 -0.065 0.000 1.920 236 A HA -0.369 3.950 4.320 -0.001 0.000 0.229 236 A C 2.011 179.518 177.584 -0.127 0.000 1.516 236 A CA 2.839 54.833 52.037 -0.073 0.000 0.714 236 A CB -0.452 18.526 19.000 -0.038 0.000 0.845 236 A HN 0.612 nan 8.150 nan 0.000 0.493 237 K N -1.073 119.266 120.400 -0.101 0.000 2.506 237 K HA 0.227 4.547 4.320 -0.001 0.000 0.204 237 K C 0.178 176.720 176.600 -0.097 0.000 1.045 237 K CA 0.276 56.497 56.287 -0.109 0.000 1.074 237 K CB 0.695 33.162 32.500 -0.056 0.000 0.842 237 K HN 0.372 nan 8.250 nan 0.000 0.514 238 S N 0.294 115.936 115.700 -0.096 0.000 2.562 238 S HA 0.054 4.523 4.470 -0.001 0.000 0.281 238 S C 1.050 175.613 174.600 -0.062 0.000 1.333 238 S CA -0.232 57.931 58.200 -0.061 0.000 1.052 238 S CB 1.040 64.214 63.200 -0.043 0.000 0.884 238 S HN 0.218 nan 8.310 nan 0.000 0.506 239 S N 2.631 118.317 115.700 -0.022 0.000 2.446 239 S HA -0.005 4.465 4.470 -0.001 0.000 0.225 239 S C 0.902 175.514 174.600 0.020 0.000 1.016 239 S CA 0.530 58.733 58.200 0.005 0.000 0.943 239 S CB -0.190 63.028 63.200 0.030 0.000 0.786 239 S HN 0.788 nan 8.310 nan 0.000 0.508 240 D N 1.396 121.805 120.400 0.014 0.000 2.348 240 D HA 0.148 4.788 4.640 -0.001 0.000 0.211 240 D C 0.686 177.015 176.300 0.048 0.000 0.998 240 D CA 0.482 54.499 54.000 0.029 0.000 0.873 240 D CB 0.136 40.951 40.800 0.026 0.000 0.925 240 D HN 0.515 nan 8.370 nan 0.000 0.524 241 M N -1.913 117.707 119.600 0.034 0.000 2.732 241 M HA 0.707 5.187 4.480 -0.001 0.000 0.272 241 M C -2.068 174.241 176.300 0.015 0.000 1.203 241 M CA -1.121 54.222 55.300 0.072 0.000 0.841 241 M CB 2.571 35.224 32.600 0.087 0.000 1.685 241 M HN -0.231 nan 8.290 nan 0.000 0.492 242 A N 1.240 124.119 122.820 0.099 0.000 2.589 242 A HA 0.887 5.207 4.320 -0.001 0.000 0.296 242 A C -2.411 175.379 177.584 0.343 0.000 1.062 242 A CA -0.546 51.478 52.037 -0.023 0.000 0.686 242 A CB 1.897 20.665 19.000 -0.387 0.000 1.282 242 A HN 0.951 nan 8.150 nan 0.000 0.404 243 F N 1.005 121.046 119.950 0.153 0.000 2.576 243 F HA 0.864 5.391 4.527 -0.001 0.000 0.313 243 F C -0.088 176.002 175.800 0.482 0.000 1.078 243 F CA 0.194 58.376 58.000 0.304 0.000 0.921 243 F CB 2.057 41.140 39.000 0.138 0.000 1.232 243 F HN 1.291 nan 8.300 nan 0.000 0.459 244 A N 4.848 127.696 122.820 0.047 0.000 2.599 244 A HA 0.803 5.123 4.320 -0.001 0.000 0.290 244 A C -2.151 175.459 177.584 0.044 0.000 1.101 244 A CA -0.677 51.575 52.037 0.358 0.000 0.674 244 A CB 1.378 20.747 19.000 0.616 0.000 1.277 244 A HN 0.548 nan 8.150 nan 0.000 0.419 245 I N 1.344 122.098 120.570 0.306 0.000 2.603 245 I HA 0.493 4.663 4.170 -0.001 0.000 0.300 245 I C 0.936 177.246 176.117 0.321 0.000 1.017 245 I CA -0.271 61.212 61.300 0.304 0.000 1.098 245 I CB 1.747 39.944 38.000 0.329 0.000 1.279 245 I HN 0.888 nan 8.210 nan 0.000 0.437 246 S N 2.484 118.371 115.700 0.312 0.000 2.681 246 S HA 0.187 4.657 4.470 -0.001 0.000 0.270 246 S C 1.259 175.835 174.600 -0.040 0.000 1.209 246 S CA 0.085 58.392 58.200 0.179 0.000 0.988 246 S CB 1.170 64.536 63.200 0.276 0.000 1.006 246 S HN 0.712 nan 8.310 nan 0.000 0.558 247 S N 0.008 115.624 115.700 -0.139 0.000 2.442 247 S HA -0.084 4.386 4.470 -0.001 0.000 0.236 247 S C 0.953 175.387 174.600 -0.276 0.000 1.007 247 S CA 0.787 58.857 58.200 -0.216 0.000 0.965 247 S CB -0.619 62.482 63.200 -0.165 0.000 0.773 247 S HN 0.725 nan 8.310 nan 0.000 0.504 248 E N 0.695 120.828 120.200 -0.111 0.000 2.476 248 E HA 0.071 4.421 4.350 -0.001 0.000 0.191 248 E C -0.145 176.501 176.600 0.076 0.000 1.064 248 E CA 0.074 56.465 56.400 -0.015 0.000 0.866 248 E CB -0.491 29.258 29.700 0.081 0.000 0.952 248 E HN 0.656 nan 8.360 nan 0.000 0.492 249 H N -0.811 118.334 119.070 0.125 0.000 3.080 249 H HA -0.145 4.410 4.556 -0.001 0.000 0.254 249 H C -0.237 175.177 175.328 0.144 0.000 1.179 249 H CA 0.977 57.100 56.048 0.124 0.000 1.144 249 H CB -1.624 28.181 29.762 0.071 0.000 1.261 249 H HN 0.365 nan 8.280 nan 0.000 0.333 250 E N 1.415 121.781 120.200 0.277 0.000 2.319 250 E HA 0.335 4.684 4.350 -0.001 0.000 0.268 250 E C 0.315 177.069 176.600 0.257 0.000 1.050 250 E CA -0.583 55.955 56.400 0.231 0.000 0.878 250 E CB 1.362 31.211 29.700 0.248 0.000 1.066 250 E HN 0.191 nan 8.360 nan 0.000 0.406 251 K N 1.952 122.384 120.400 0.052 0.000 2.156 251 K HA 0.347 4.666 4.320 -0.001 0.000 0.271 251 K C -1.155 175.178 176.600 -0.445 0.000 0.995 251 K CA -0.411 55.817 56.287 -0.098 0.000 0.890 251 K CB 0.750 33.296 32.500 0.077 0.000 1.073 251 K HN 0.353 nan 8.250 nan 0.000 0.454 252 Y N 1.731 121.534 120.300 -0.830 0.000 2.391 252 Y HA 0.422 4.971 4.550 -0.001 0.000 0.341 252 Y C -0.593 174.610 175.900 -1.162 0.000 0.965 252 Y CA -1.160 56.327 58.100 -1.021 0.000 1.067 252 Y CB 1.594 39.245 38.460 -1.348 0.000 1.199 252 Y HN 0.399 nan 8.280 nan 0.000 0.450 253 L N 3.675 124.390 121.223 -0.846 0.000 2.365 253 L HA 0.676 5.015 4.340 -0.001 0.000 0.273 253 L C -1.910 174.637 176.870 -0.539 0.000 1.000 253 L CA -0.841 53.731 54.840 -0.445 0.000 0.819 253 L CB 1.401 43.388 42.059 -0.120 0.000 1.284 253 L HN 0.601 nan 8.230 nan 0.000 0.418 254 W N 4.211 125.510 121.300 -0.002 0.000 2.739 254 W HA 0.636 5.296 4.660 -0.001 0.000 0.331 254 W C -0.458 176.068 176.519 0.011 0.000 1.049 254 W CA -0.645 56.703 57.345 0.004 0.000 1.234 254 W CB 2.309 31.801 29.460 0.053 0.000 1.404 254 W HN 0.597 nan 8.180 nan 0.000 0.477 255 T N 1.847 116.510 114.554 0.182 0.000 2.853 255 T HA 0.354 4.703 4.350 -0.001 0.000 0.311 255 T C -0.778 173.986 174.700 0.105 0.000 1.307 255 T CA -0.640 61.543 62.100 0.139 0.000 1.019 255 T CB 1.753 70.709 68.868 0.147 0.000 1.264 255 T HN 0.319 nan 8.240 nan 0.000 0.497 256 K N 2.311 122.764 120.400 0.088 0.000 2.107 256 K HA 0.546 4.865 4.320 -0.001 0.000 0.251 256 K C 0.736 177.390 176.600 0.089 0.000 1.012 256 K CA -0.747 55.573 56.287 0.054 0.000 0.920 256 K CB 0.882 33.392 32.500 0.017 0.000 1.033 256 K HN 0.716 nan 8.250 nan 0.000 0.478 257 M N -1.311 118.330 119.600 0.068 0.000 2.202 257 M HA 0.321 4.801 4.480 -0.001 0.000 0.316 257 M C 0.748 177.081 176.300 0.054 0.000 1.138 257 M CA 0.621 55.973 55.300 0.087 0.000 1.151 257 M CB 0.531 33.136 32.600 0.008 0.000 1.422 257 M HN 0.791 nan 8.290 nan 0.000 0.471 258 G N 0.670 109.500 108.800 0.050 0.000 2.155 258 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.257 258 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.257 258 G C -0.240 174.678 174.900 0.030 0.000 0.983 258 G CA 0.129 45.246 45.100 0.028 0.000 0.676 258 G HN 0.942 nan 8.290 nan 0.000 0.528 259 C N 0.306 119.636 119.300 0.050 0.000 2.507 259 C HA 0.668 5.128 4.460 -0.001 0.000 0.319 259 C C 0.829 175.834 174.990 0.025 0.000 1.208 259 C CA -1.079 57.961 59.018 0.037 0.000 1.619 259 C CB 1.246 29.017 27.740 0.051 0.000 2.230 259 C HN 0.427 nan 8.230 nan 0.000 0.492 260 L N 3.231 124.453 121.223 -0.001 0.000 2.385 260 L HA 0.302 4.641 4.340 -0.001 0.000 0.281 260 L C -0.247 176.617 176.870 -0.010 0.000 1.106 260 L CA 0.078 54.903 54.840 -0.024 0.000 0.856 260 L CB 0.149 42.189 42.059 -0.031 0.000 1.186 260 L HN 0.436 nan 8.230 nan 0.000 0.453 261 V N 6.115 126.022 119.914 -0.011 0.000 2.350 261 V HA 0.273 4.392 4.120 -0.001 0.000 0.276 261 V C -1.893 174.168 176.094 -0.055 0.000 1.028 261 V CA -1.640 60.665 62.300 0.009 0.000 0.860 261 V CB 1.319 33.195 31.823 0.088 0.000 0.990 261 V HN 0.585 nan 8.190 nan 0.000 0.453 262 P HA 0.293 nan 4.420 nan 0.000 0.280 262 P C -0.831 176.347 177.300 -0.203 0.000 1.300 262 P CA -0.042 62.977 63.100 -0.134 0.000 0.785 262 P CB 0.837 32.478 31.700 -0.099 0.000 0.874 263 I N 3.826 124.173 120.570 -0.373 0.000 2.525 263 I HA 0.361 4.530 4.170 -0.001 0.000 0.301 263 I C 0.667 176.478 176.117 -0.510 0.000 0.992 263 I CA -0.680 60.334 61.300 -0.476 0.000 1.162 263 I CB 1.614 39.161 38.000 -0.756 0.000 1.332 263 I HN 0.323 nan 8.210 nan 0.000 0.458 264 Q N 4.296 123.912 119.800 -0.306 0.000 2.292 264 Q HA 0.509 4.848 4.340 -0.001 0.000 0.270 264 Q C -1.284 174.679 176.000 -0.063 0.000 1.024 264 Q CA -0.609 55.084 55.803 -0.184 0.000 0.768 264 Q CB 3.165 31.828 28.738 -0.126 0.000 1.250 264 Q HN 0.354 nan 8.270 nan 0.000 0.447 265 V N 3.130 123.082 119.914 0.063 0.000 2.398 265 V HA 0.435 4.554 4.120 -0.001 0.000 0.286 265 V C -0.273 175.971 176.094 0.251 0.000 1.026 265 V CA -0.471 61.971 62.300 0.237 0.000 0.868 265 V CB 1.447 33.521 31.823 0.418 0.000 0.982 265 V HN 0.616 nan 8.190 nan 0.000 0.443 266 K N 4.090 124.643 120.400 0.255 0.000 2.385 266 K HA 0.775 5.095 4.320 -0.001 0.000 0.248 266 K C -1.382 175.368 176.600 0.251 0.000 0.955 266 K CA -0.647 55.687 56.287 0.078 0.000 0.816 266 K CB 2.699 35.282 32.500 0.139 0.000 1.250 266 K HN 0.769 nan 8.250 nan 0.000 0.434 267 W N 0.244 121.401 121.300 -0.238 0.000 3.066 267 W HA 0.519 5.179 4.660 -0.000 0.000 0.330 267 W C -1.728 174.201 176.519 -0.983 0.000 1.253 267 W CA -0.963 55.981 57.345 -0.668 0.000 1.187 267 W CB 0.831 30.083 29.460 -0.347 0.000 1.434 267 W HN 0.212 nan 8.180 nan 0.000 0.572 268 K N 2.539 122.255 120.400 -1.139 0.000 2.426 268 K HA 0.588 4.907 4.320 -0.001 0.000 0.254 268 K C -1.562 174.852 176.600 -0.311 0.000 0.936 268 K CA -0.573 55.249 56.287 -0.775 0.000 0.801 268 K CB 1.584 33.476 32.500 -1.013 0.000 1.139 268 K HN 0.811 nan 8.250 nan 0.000 0.424 269 L N 3.240 124.438 121.223 -0.043 0.000 2.352 269 L HA 0.327 4.667 4.340 -0.001 0.000 0.269 269 L C 0.805 177.748 176.870 0.122 0.000 1.034 269 L CA -0.885 54.005 54.840 0.083 0.000 0.806 269 L CB 1.316 43.480 42.059 0.175 0.000 1.244 269 L HN 0.791 nan 8.230 nan 0.000 0.447 270 D N 0.655 121.158 120.400 0.173 0.000 2.425 270 D HA 0.095 4.734 4.640 -0.001 0.000 0.274 270 D C 0.341 176.724 176.300 0.138 0.000 1.242 270 D CA -0.439 53.644 54.000 0.139 0.000 1.060 270 D CB 0.809 41.688 40.800 0.132 0.000 1.112 270 D HN 0.237 nan 8.370 nan 0.000 0.561 271 K N -0.141 120.296 120.400 0.062 0.000 2.001 271 K HA -0.142 4.178 4.320 -0.001 0.000 0.208 271 K C 2.178 178.787 176.600 0.014 0.000 1.048 271 K CA 1.688 57.993 56.287 0.029 0.000 0.932 271 K CB -0.616 31.874 32.500 -0.016 0.000 0.715 271 K HN 0.501 nan 8.250 nan 0.000 0.437 272 R N 0.190 120.624 120.500 -0.110 0.000 2.241 272 R HA -0.070 4.269 4.340 -0.001 0.000 0.224 272 R C 1.023 177.137 176.300 -0.310 0.000 1.101 272 R CA 1.436 57.393 56.100 -0.240 0.000 0.995 272 R CB -0.462 29.618 30.300 -0.366 0.000 0.870 272 R HN 0.342 nan 8.270 nan 0.000 0.463 273 H N -1.054 118.072 119.070 0.093 0.000 2.740 273 H HA 0.072 4.628 4.556 -0.001 0.000 0.265 273 H C 1.137 176.525 175.328 0.101 0.000 0.978 273 H CA -0.155 55.935 56.048 0.071 0.000 1.198 273 H CB -0.049 29.733 29.762 0.033 0.000 1.467 273 H HN 0.141 nan 8.280 nan 0.000 0.511 274 F N 2.880 122.884 119.950 0.090 0.000 2.106 274 F HA -0.284 4.242 4.527 -0.001 0.000 0.299 274 F C 1.267 177.112 175.800 0.074 0.000 1.082 274 F CA 1.573 59.616 58.000 0.072 0.000 1.244 274 F CB 0.077 39.101 39.000 0.039 0.000 0.997 274 F HN 0.063 nan 8.300 nan 0.000 0.486 275 N N -0.157 118.603 118.700 0.101 0.000 2.238 275 N HA 0.097 4.836 4.740 -0.001 0.000 0.222 275 N C -0.234 175.292 175.510 0.026 0.000 1.133 275 N CA 0.180 53.240 53.050 0.017 0.000 0.854 275 N CB 0.358 38.916 38.487 0.119 0.000 1.041 275 N HN 0.048 nan 8.380 nan 0.000 0.510 276 S N 1.108 116.836 115.700 0.046 0.000 2.580 276 S HA 0.107 4.576 4.470 -0.001 0.000 0.274 276 S C 0.385 174.994 174.600 0.014 0.000 1.329 276 S CA -0.437 57.795 58.200 0.053 0.000 1.036 276 S CB 1.178 64.448 63.200 0.116 0.000 0.919 276 S HN 0.204 nan 8.310 nan 0.000 0.515 277 N N 2.192 120.899 118.700 0.013 0.000 2.444 277 N HA 0.354 5.094 4.740 -0.001 0.000 0.271 277 N C -1.044 174.442 175.510 -0.040 0.000 1.069 277 N CA -0.026 53.023 53.050 -0.002 0.000 0.965 277 N CB 0.185 38.680 38.487 0.014 0.000 1.092 277 N HN 0.495 nan 8.380 nan 0.000 0.476 278 L N 1.046 122.218 121.223 -0.085 0.000 2.303 278 L HA 0.561 4.901 4.340 -0.001 0.000 0.266 278 L C 0.268 177.042 176.870 -0.160 0.000 1.011 278 L CA -0.887 53.867 54.840 -0.143 0.000 0.818 278 L CB 1.910 43.839 42.059 -0.216 0.000 1.326 278 L HN 0.521 nan 8.230 nan 0.000 0.435 279 S N 0.772 116.365 115.700 -0.177 0.000 2.570 279 S HA 0.761 5.231 4.470 -0.001 0.000 0.286 279 S C -1.206 173.282 174.600 -0.187 0.000 1.099 279 S CA -0.761 57.349 58.200 -0.150 0.000 0.913 279 S CB 2.412 65.561 63.200 -0.086 0.000 1.085 279 S HN 0.437 nan 8.310 nan 0.000 0.480 280 L N 1.573 122.710 121.223 -0.143 0.000 2.349 280 L HA 0.619 4.959 4.340 -0.001 0.000 0.278 280 L C -0.493 176.374 176.870 -0.004 0.000 0.996 280 L CA -0.443 54.325 54.840 -0.120 0.000 0.825 280 L CB 1.512 43.493 42.059 -0.130 0.000 1.243 280 L HN 0.816 nan 8.230 nan 0.000 0.412 281 R N 5.228 125.771 120.500 0.072 0.000 2.368 281 R HA 0.678 5.018 4.340 -0.001 0.000 0.302 281 R C -1.122 175.317 176.300 0.231 0.000 1.002 281 R CA -0.571 55.618 56.100 0.149 0.000 0.929 281 R CB 1.483 31.876 30.300 0.156 0.000 1.073 281 R HN 0.587 nan 8.270 nan 0.000 0.464 282 I N 3.059 123.774 120.570 0.243 0.000 2.418 282 I HA 0.439 4.609 4.170 -0.001 0.000 0.287 282 I C -0.025 176.341 176.117 0.415 0.000 1.008 282 I CA -0.579 60.891 61.300 0.283 0.000 1.104 282 I CB 1.702 39.834 38.000 0.220 0.000 1.264 282 I HN 0.383 nan 8.210 nan 0.000 0.438 283 R N 4.547 125.242 120.500 0.325 0.000 2.854 283 R HA 0.604 4.944 4.340 -0.001 0.000 0.271 283 R C -1.649 174.709 176.300 0.097 0.000 0.994 283 R CA -0.958 55.324 56.100 0.304 0.000 0.945 283 R CB 2.912 33.389 30.300 0.294 0.000 1.194 283 R HN 0.403 nan 8.270 nan 0.000 0.476 284 F N 2.694 122.530 119.950 -0.189 0.000 2.659 284 F HA 0.359 4.885 4.527 -0.001 0.000 0.342 284 F C -0.768 174.958 175.800 -0.123 0.000 1.168 284 F CA -0.714 57.099 58.000 -0.311 0.000 1.003 284 F CB 1.104 39.688 39.000 -0.693 0.000 1.267 284 F HN 0.272 nan 8.300 nan 0.000 0.463 285 V N 2.971 122.635 119.914 -0.416 0.000 3.158 285 V HA 0.748 4.867 4.120 -0.001 0.000 0.315 285 V C -1.257 174.568 176.094 -0.448 0.000 1.148 285 V CA -1.029 61.073 62.300 -0.331 0.000 1.042 285 V CB 2.036 33.791 31.823 -0.113 0.000 1.101 285 V HN 0.715 nan 8.190 nan 0.000 0.448 286 K N 1.168 121.397 120.400 -0.284 0.000 2.328 286 K HA 0.794 5.114 4.320 -0.001 0.000 0.246 286 K C -1.483 175.061 176.600 -0.094 0.000 0.955 286 K CA -0.657 55.453 56.287 -0.294 0.000 0.817 286 K CB 2.230 34.552 32.500 -0.298 0.000 1.208 286 K HN 1.127 nan 8.250 nan 0.000 0.432 287 Y N -1.448 118.747 120.300 -0.175 0.000 2.725 287 Y HA 0.559 5.109 4.550 -0.001 0.000 0.333 287 Y C -1.810 174.030 175.900 -0.100 0.000 1.242 287 Y CA -0.993 57.036 58.100 -0.118 0.000 1.059 287 Y CB 1.306 39.691 38.460 -0.125 0.000 1.306 287 Y HN 0.865 nan 8.280 nan 0.000 0.454 288 D N -0.092 120.404 120.400 0.159 0.000 3.009 288 D HA 0.249 4.888 4.640 -0.001 0.000 0.318 288 D C -0.272 176.118 176.300 0.149 0.000 1.273 288 D CA -0.734 53.301 54.000 0.058 0.000 1.001 288 D CB 1.007 41.795 40.800 -0.020 0.000 1.411 288 D HN 0.407 nan 8.370 nan 0.000 0.577 289 K N -0.262 120.181 120.400 0.070 0.000 2.148 289 K HA 0.036 4.355 4.320 -0.001 0.000 0.204 289 K C 1.664 178.283 176.600 0.031 0.000 1.050 289 K CA 1.167 57.488 56.287 0.058 0.000 0.942 289 K CB -0.089 32.431 32.500 0.033 0.000 0.724 289 K HN 0.194 nan 8.250 nan 0.000 0.446 290 K N 0.725 121.136 120.400 0.018 0.000 2.228 290 K HA -0.013 4.307 4.320 -0.001 0.000 0.202 290 K C 0.191 176.774 176.600 -0.028 0.000 1.051 290 K CA 0.548 56.829 56.287 -0.010 0.000 0.960 290 K CB 0.267 32.757 32.500 -0.017 0.000 0.743 290 K HN 0.294 nan 8.250 nan 0.000 0.458 291 E N 1.588 121.794 120.200 0.010 0.000 2.402 291 E HA 0.147 4.496 4.350 -0.001 0.000 0.244 291 E C -1.067 175.564 176.600 0.052 0.000 0.945 291 E CA -0.243 56.158 56.400 0.002 0.000 0.774 291 E CB 0.424 30.149 29.700 0.041 0.000 1.296 291 E HN 0.109 nan 8.360 nan 0.000 0.414 292 N N 1.757 120.451 118.700 -0.010 0.000 2.307 292 N HA -0.094 4.645 4.740 -0.001 0.000 0.230 292 N C 1.248 176.614 175.510 -0.240 0.000 1.297 292 N CA -0.045 52.945 53.050 -0.100 0.000 0.884 292 N CB 1.153 39.593 38.487 -0.079 0.000 1.115 292 N HN 0.274 nan 8.380 nan 0.000 0.436 293 V N 1.361 120.925 119.914 -0.583 0.000 2.287 293 V HA -0.242 3.877 4.120 -0.001 0.000 0.248 293 V C 1.935 177.803 176.094 -0.377 0.000 1.053 293 V CA 1.874 63.701 62.300 -0.787 0.000 1.027 293 V CB -0.444 30.711 31.823 -1.114 0.000 0.646 293 V HN 0.609 nan 8.190 nan 0.000 0.447 294 E N -0.938 119.140 120.200 -0.202 0.000 2.118 294 E HA -0.252 4.097 4.350 -0.001 0.000 0.195 294 E C 1.943 178.514 176.600 -0.047 0.000 0.992 294 E CA 2.058 58.414 56.400 -0.074 0.000 0.804 294 E CB -0.400 29.300 29.700 -0.000 0.000 0.741 294 E HN 0.868 nan 8.360 nan 0.000 0.458 295 Y N 1.061 121.290 120.300 -0.118 0.000 2.153 295 Y HA -0.114 4.436 4.550 -0.001 0.000 0.289 295 Y C 2.381 178.230 175.900 -0.085 0.000 1.127 295 Y CA 1.568 59.615 58.100 -0.088 0.000 1.131 295 Y CB -0.330 38.086 38.460 -0.072 0.000 0.995 295 Y HN 0.009 nan 8.280 nan 0.000 0.505 296 A N 1.141 123.983 122.820 0.036 0.000 1.917 296 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 296 A C 2.196 179.729 177.584 -0.083 0.000 1.182 296 A CA 2.173 54.207 52.037 -0.005 0.000 0.633 296 A CB -1.621 17.407 19.000 0.047 0.000 0.819 296 A HN 0.725 nan 8.150 nan 0.000 0.448 297 I N -3.927 116.598 120.570 -0.074 0.000 2.756 297 I HA -0.100 4.070 4.170 -0.001 0.000 0.262 297 I C 1.773 177.899 176.117 0.015 0.000 1.225 297 I CA 1.481 62.816 61.300 0.059 0.000 1.472 297 I CB -0.239 37.877 38.000 0.194 0.000 1.094 297 I HN 0.151 nan 8.210 nan 0.000 0.454 298 R N 0.982 121.371 120.500 -0.186 0.000 2.437 298 R HA 0.185 4.525 4.340 -0.001 0.000 0.257 298 R C 0.185 176.262 176.300 -0.372 0.000 0.927 298 R CA -0.252 55.641 56.100 -0.346 0.000 1.078 298 R CB -0.084 29.999 30.300 -0.361 0.000 1.161 298 R HN 0.280 nan 8.270 nan 0.000 0.529 299 N N 2.363 120.849 118.700 -0.357 0.000 2.408 299 N HA 0.065 4.805 4.740 -0.001 0.000 0.257 299 N C -1.688 173.721 175.510 -0.168 0.000 1.064 299 N CA -2.226 50.634 53.050 -0.317 0.000 0.952 299 N CB 1.269 39.589 38.487 -0.278 0.000 1.093 299 N HN -0.118 nan 8.380 nan 0.000 0.490 300 P HA -0.076 nan 4.420 nan 0.000 0.228 300 P C 0.203 177.471 177.300 -0.053 0.000 1.151 300 P CA 0.928 63.968 63.100 -0.099 0.000 0.770 300 P CB 0.365 32.005 31.700 -0.100 0.000 0.786 301 R N -0.053 120.424 120.500 -0.038 0.000 2.359 301 R HA 0.131 4.470 4.340 -0.001 0.000 0.231 301 R C 1.650 177.949 176.300 -0.001 0.000 0.913 301 R CA 0.364 56.459 56.100 -0.008 0.000 1.075 301 R CB -0.051 30.253 30.300 0.008 0.000 1.087 301 R HN 0.200 nan 8.270 nan 0.000 0.515 302 S N -0.491 115.200 115.700 -0.014 0.000 2.597 302 S HA 0.068 4.537 4.470 -0.001 0.000 0.224 302 S C 0.108 174.685 174.600 -0.040 0.000 0.955 302 S CA -0.564 57.626 58.200 -0.018 0.000 0.933 302 S CB 0.046 63.237 63.200 -0.015 0.000 0.788 302 S HN -0.003 nan 8.310 nan 0.000 0.488 303 D N 2.278 122.673 120.400 -0.008 0.000 2.449 303 D HA 0.125 4.765 4.640 -0.001 0.000 0.236 303 D C 0.042 176.315 176.300 -0.046 0.000 1.149 303 D CA 0.141 54.147 54.000 0.009 0.000 0.878 303 D CB 0.845 41.704 40.800 0.098 0.000 1.198 303 D HN 0.078 nan 8.370 nan 0.000 0.446 304 V N 3.558 123.389 119.914 -0.137 0.000 2.555 304 V HA 0.070 4.190 4.120 -0.001 0.000 0.286 304 V C 0.527 176.648 176.094 0.046 0.000 1.044 304 V CA -0.305 61.837 62.300 -0.263 0.000 1.026 304 V CB 0.776 32.144 31.823 -0.759 0.000 0.981 304 V HN 0.359 nan 8.190 nan 0.000 0.480 305 M N 4.638 124.327 119.600 0.149 0.000 2.209 305 M HA 0.397 4.877 4.480 -0.001 0.000 0.355 305 M C -0.115 176.495 176.300 0.517 0.000 1.171 305 M CA -0.587 54.895 55.300 0.303 0.000 1.069 305 M CB 0.775 33.481 32.600 0.178 0.000 1.622 305 M HN 0.537 nan 8.290 nan 0.000 0.459 306 K N 1.955 122.663 120.400 0.513 0.000 2.382 306 K HA 0.184 4.504 4.320 -0.001 0.000 0.275 306 K C -0.027 176.713 176.600 0.234 0.000 1.009 306 K CA -0.288 56.194 56.287 0.325 0.000 0.970 306 K CB 0.693 33.298 32.500 0.175 0.000 0.934 306 K HN 0.961 nan 8.250 nan 0.000 0.479 307 C N 2.538 121.961 119.300 0.205 0.000 2.639 307 C HA 0.257 4.716 4.460 -0.001 0.000 0.360 307 C C 1.938 176.991 174.990 0.105 0.000 1.351 307 C CA -0.699 58.410 59.018 0.153 0.000 2.408 307 C CB 0.645 28.466 27.740 0.134 0.000 2.517 307 C HN 1.101 nan 8.230 nan 0.000 0.696 308 R N 0.994 121.533 120.500 0.066 0.000 2.083 308 R HA -0.127 4.212 4.340 -0.001 0.000 0.237 308 R C 2.419 178.727 176.300 0.014 0.000 1.137 308 R CA 2.518 58.644 56.100 0.043 0.000 0.951 308 R CB -0.515 29.801 30.300 0.028 0.000 0.851 308 R HN 1.004 nan 8.270 nan 0.000 0.434 309 S N -1.064 114.611 115.700 -0.042 0.000 2.402 309 S HA -0.148 4.321 4.470 -0.001 0.000 0.229 309 S C 1.677 176.213 174.600 -0.105 0.000 1.021 309 S CA 1.248 59.385 58.200 -0.104 0.000 0.974 309 S CB -0.473 62.615 63.200 -0.186 0.000 0.800 309 S HN 0.562 nan 8.310 nan 0.000 0.484 310 H N 0.649 119.728 119.070 0.015 0.000 2.470 310 H HA 0.104 4.660 4.556 -0.001 0.000 0.289 310 H C 2.273 177.622 175.328 0.035 0.000 1.033 310 H CA 1.416 57.470 56.048 0.010 0.000 1.331 310 H CB -0.102 29.647 29.762 -0.022 0.000 1.414 310 H HN 0.376 nan 8.280 nan 0.000 0.545 311 T N 0.524 115.170 114.554 0.153 0.000 2.643 311 T HA -0.205 4.145 4.350 -0.001 0.000 0.264 311 T C 1.909 176.666 174.700 0.096 0.000 1.045 311 T CA 1.760 63.946 62.100 0.143 0.000 1.155 311 T CB -0.212 68.730 68.868 0.123 0.000 0.863 311 T HN 0.659 nan 8.240 nan 0.000 0.420 312 E N 1.238 121.460 120.200 0.036 0.000 2.268 312 E HA -0.147 4.202 4.350 -0.001 0.000 0.195 312 E C 2.121 178.682 176.600 -0.065 0.000 0.995 312 E CA 0.813 57.196 56.400 -0.030 0.000 0.836 312 E CB -0.190 29.492 29.700 -0.030 0.000 0.763 312 E HN 0.389 nan 8.360 nan 0.000 0.491 313 R N 1.054 121.546 120.500 -0.014 0.000 2.310 313 R HA 0.025 4.364 4.340 -0.001 0.000 0.202 313 R C 0.041 176.339 176.300 -0.003 0.000 0.933 313 R CA -0.030 56.061 56.100 -0.015 0.000 1.054 313 R CB 0.205 30.518 30.300 0.020 0.000 0.985 313 R HN -0.004 nan 8.270 nan 0.000 0.489 314 E N 1.653 121.872 120.200 0.033 0.000 2.344 314 E HA -0.071 4.278 4.350 -0.001 0.000 0.270 314 E C -0.124 176.522 176.600 0.076 0.000 1.021 314 E CA 0.188 56.655 56.400 0.112 0.000 0.887 314 E CB 1.087 30.970 29.700 0.306 0.000 0.997 314 E HN 0.389 nan 8.360 nan 0.000 0.429 315 Q N 3.223 123.023 119.800 -0.001 0.000 2.172 315 Q HA 0.179 4.518 4.340 -0.001 0.000 0.217 315 Q C -0.408 175.544 176.000 -0.080 0.000 0.832 315 Q CA -0.297 55.491 55.803 -0.025 0.000 1.010 315 Q CB 0.482 29.099 28.738 -0.202 0.000 1.133 315 Q HN 0.387 nan 8.270 nan 0.000 0.489 316 H N 0.578 119.716 119.070 0.113 0.000 2.505 316 H HA 0.285 4.840 4.556 -0.001 0.000 0.338 316 H C -1.544 173.636 175.328 -0.247 0.000 1.057 316 H CA -1.138 54.782 56.048 -0.213 0.000 1.202 316 H CB 1.292 30.544 29.762 -0.849 0.000 1.466 316 H HN 0.128 nan 8.280 nan 0.000 0.499 317 F N 5.939 125.707 119.950 -0.303 0.000 2.396 317 F HA 0.312 4.839 4.527 -0.001 0.000 0.343 317 F C -1.941 173.739 175.800 -0.200 0.000 1.104 317 F CA -1.949 55.709 58.000 -0.571 0.000 1.161 317 F CB 0.971 39.662 39.000 -0.514 0.000 1.146 317 F HN 0.316 nan 8.300 nan 0.000 0.522 318 P HA 0.083 nan 4.420 nan 0.000 0.280 318 P C 0.211 177.151 177.300 -0.601 0.000 1.244 318 P CA -0.053 62.061 63.100 -1.644 0.000 0.784 318 P CB 0.663 31.529 31.700 -1.389 0.000 0.913 319 F N 1.591 121.466 119.950 -0.125 0.000 2.269 319 F HA -0.142 4.385 4.527 -0.001 0.000 0.301 319 F C 1.845 177.688 175.800 0.071 0.000 1.082 319 F CA 1.459 59.495 58.000 0.061 0.000 1.360 319 F CB -0.977 38.071 39.000 0.081 0.000 1.041 319 F HN 0.303 nan 8.300 nan 0.000 0.512 320 D N -1.325 119.156 120.400 0.134 0.000 2.339 320 D HA 0.021 4.661 4.640 -0.001 0.000 0.217 320 D C 0.711 177.050 176.300 0.064 0.000 1.050 320 D CA 0.151 54.222 54.000 0.119 0.000 0.856 320 D CB -0.542 40.324 40.800 0.110 0.000 0.922 320 D HN 0.062 nan 8.370 nan 0.000 0.518 321 S N -0.435 115.215 115.700 -0.083 0.000 2.548 321 S HA 0.156 4.626 4.470 -0.001 0.000 0.277 321 S C 0.455 174.986 174.600 -0.116 0.000 1.315 321 S CA -0.706 57.373 58.200 -0.202 0.000 1.050 321 S CB 0.112 62.895 63.200 -0.695 0.000 0.918 321 S HN 0.147 nan 8.310 nan 0.000 0.497 322 F N 5.093 125.082 119.950 0.066 0.000 2.234 322 F HA 0.149 4.676 4.527 -0.001 0.000 0.299 322 F C 0.352 176.252 175.800 0.166 0.000 1.087 322 F CA 0.792 58.935 58.000 0.240 0.000 1.340 322 F CB 0.087 39.376 39.000 0.483 0.000 1.031 322 F HN 0.690 nan 8.300 nan 0.000 0.500 323 F N -2.206 117.690 119.950 -0.090 0.000 2.620 323 F HA 0.670 5.196 4.527 -0.001 0.000 0.320 323 F C -1.756 173.560 175.800 -0.807 0.000 1.069 323 F CA -2.130 55.637 58.000 -0.388 0.000 0.953 323 F CB 0.408 39.167 39.000 -0.401 0.000 1.322 323 F HN -0.239 nan 8.300 nan 0.000 0.479 324 Y N 0.992 121.009 120.300 -0.472 0.000 2.609 324 Y HA 0.699 5.248 4.550 -0.001 0.000 0.342 324 Y C -0.787 174.602 175.900 -0.852 0.000 1.058 324 Y CA -1.405 56.232 58.100 -0.772 0.000 1.055 324 Y CB 1.891 40.051 38.460 -0.500 0.000 1.292 324 Y HN 0.416 nan 8.280 nan 0.000 0.476 325 I N 2.964 122.936 120.570 -0.997 0.000 2.406 325 I HA 0.497 4.667 4.170 -0.001 0.000 0.290 325 I C -0.426 175.381 176.117 -0.515 0.000 0.999 325 I CA -0.953 59.847 61.300 -0.834 0.000 1.124 325 I CB 1.231 38.397 38.000 -1.390 0.000 1.289 325 I HN 0.584 nan 8.210 nan 0.000 0.441 326 R N 4.357 124.712 120.500 -0.241 0.000 2.867 326 R HA 0.424 4.764 4.340 -0.001 0.000 0.268 326 R C -0.122 176.178 176.300 -0.000 0.000 1.014 326 R CA -0.933 55.106 56.100 -0.100 0.000 0.946 326 R CB 1.006 31.242 30.300 -0.107 0.000 1.208 326 R HN 0.549 nan 8.270 nan 0.000 0.477 327 N N 0.087 118.814 118.700 0.044 0.000 2.716 327 N HA -0.185 4.555 4.740 -0.001 0.000 0.250 327 N C -0.641 174.934 175.510 0.109 0.000 1.033 327 N CA 0.965 54.054 53.050 0.065 0.000 0.727 327 N CB -0.770 37.735 38.487 0.030 0.000 0.950 327 N HN 0.521 nan 8.380 nan 0.000 0.541 328 S N -0.001 115.794 115.700 0.159 0.000 2.499 328 S HA 0.160 4.630 4.470 -0.001 0.000 0.275 328 S C 1.478 176.188 174.600 0.183 0.000 1.257 328 S CA -0.323 58.007 58.200 0.216 0.000 1.050 328 S CB 1.021 64.359 63.200 0.230 0.000 0.937 328 S HN 0.384 nan 8.310 nan 0.000 0.490 329 E N 3.546 123.813 120.200 0.112 0.000 2.208 329 E HA -0.081 4.268 4.350 -0.001 0.000 0.193 329 E C 0.029 176.603 176.600 -0.042 0.000 0.988 329 E CA 0.899 57.286 56.400 -0.022 0.000 0.828 329 E CB -0.141 29.470 29.700 -0.149 0.000 0.763 329 E HN 0.674 nan 8.360 nan 0.000 0.478 330 H N 1.042 120.250 119.070 0.230 0.000 2.472 330 H HA 0.197 4.753 4.556 -0.001 0.000 0.335 330 H C -0.360 175.120 175.328 0.253 0.000 1.136 330 H CA -0.718 55.468 56.048 0.230 0.000 1.264 330 H CB 1.199 31.091 29.762 0.216 0.000 1.486 330 H HN 0.223 nan 8.280 nan 0.000 0.517 331 E N 2.169 122.566 120.200 0.328 0.000 2.398 331 E HA 0.209 4.559 4.350 -0.001 0.000 0.263 331 E C -1.028 175.718 176.600 0.243 0.000 1.046 331 E CA -0.156 56.347 56.400 0.172 0.000 0.908 331 E CB 0.406 30.163 29.700 0.095 0.000 0.963 331 E HN 0.408 nan 8.360 nan 0.000 0.431 332 F N 0.563 120.578 119.950 0.109 0.000 2.662 332 F HA 0.644 5.170 4.527 -0.001 0.000 0.312 332 F C -1.040 174.830 175.800 0.117 0.000 1.113 332 F CA -0.881 57.185 58.000 0.111 0.000 0.951 332 F CB 1.167 40.248 39.000 0.134 0.000 1.344 332 F HN 0.385 nan 8.300 nan 0.000 0.462 333 S N 0.520 116.410 115.700 0.317 0.000 2.661 333 S HA 0.770 5.239 4.470 -0.001 0.000 0.285 333 S C -1.980 172.763 174.600 0.237 0.000 1.138 333 S CA -0.733 57.580 58.200 0.188 0.000 0.855 333 S CB 2.198 65.434 63.200 0.061 0.000 1.136 333 S HN 1.142 nan 8.310 nan 0.000 0.484 334 Y N 0.269 120.533 120.300 -0.059 0.000 2.545 334 Y HA 0.740 5.289 4.550 -0.001 0.000 0.348 334 Y C -0.606 175.154 175.900 -0.232 0.000 1.002 334 Y CA -0.153 57.749 58.100 -0.331 0.000 1.039 334 Y CB 2.109 40.212 38.460 -0.594 0.000 1.271 334 Y HN 1.099 nan 8.280 nan 0.000 0.467 335 S N 2.440 117.433 115.700 -1.178 0.000 2.552 335 S HA 0.711 5.181 4.470 -0.001 0.000 0.272 335 S C -0.888 173.134 174.600 -0.963 0.000 1.150 335 S CA 0.036 57.777 58.200 -0.765 0.000 0.849 335 S CB 1.134 64.113 63.200 -0.368 0.000 1.113 335 S HN 1.187 nan 8.310 nan 0.000 0.458 336 A N 2.414 124.937 122.820 -0.496 0.000 2.419 336 A HA 0.326 4.645 4.320 -0.001 0.000 0.233 336 A C 1.454 178.936 177.584 -0.170 0.000 1.217 336 A CA 0.140 51.998 52.037 -0.298 0.000 0.944 336 A CB -0.243 18.699 19.000 -0.097 0.000 1.025 336 A HN 0.771 nan 8.150 nan 0.000 0.524 337 E N 1.775 121.877 120.200 -0.164 0.000 2.095 337 E HA -0.242 4.108 4.350 -0.001 0.000 0.212 337 E C 0.480 177.017 176.600 -0.104 0.000 1.044 337 E CA 1.592 57.926 56.400 -0.111 0.000 0.857 337 E CB -0.339 29.295 29.700 -0.110 0.000 0.764 337 E HN 0.642 nan 8.360 nan 0.000 0.462 338 K N 0.170 120.492 120.400 -0.130 0.000 2.681 338 K HA 0.395 4.714 4.320 -0.001 0.000 0.211 338 K C 0.136 176.668 176.600 -0.115 0.000 1.075 338 K CA 0.344 56.558 56.287 -0.121 0.000 1.141 338 K CB 0.943 33.358 32.500 -0.142 0.000 0.896 338 K HN 0.237 nan 8.250 nan 0.000 0.470 339 G N 0.990 109.732 108.800 -0.097 0.000 2.674 339 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.686 339 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.686 339 G C -0.588 174.267 174.900 -0.076 0.000 1.195 339 G CA -0.969 44.099 45.100 -0.053 0.000 0.776 339 G HN 0.051 nan 8.290 nan 0.000 0.654 340 S N 0.576 116.284 115.700 0.014 0.000 2.670 340 S HA 0.494 4.964 4.470 -0.001 0.000 0.308 340 S C 0.592 175.225 174.600 0.054 0.000 1.232 340 S CA 1.206 59.421 58.200 0.025 0.000 1.126 340 S CB -0.388 62.991 63.200 0.298 0.000 0.897 340 S HN 1.176 nan 8.310 nan 0.000 0.508 341 T N 6.004 120.369 114.554 -0.315 0.000 2.971 341 T HA 0.445 4.794 4.350 -0.001 0.000 0.304 341 T C -1.070 173.456 174.700 -0.290 0.000 1.038 341 T CA -0.359 61.675 62.100 -0.110 0.000 1.007 341 T CB 0.616 69.409 68.868 -0.125 0.000 1.055 341 T HN 0.417 nan 8.240 nan 0.000 0.451 342 F N 1.943 121.930 119.950 0.062 0.000 2.415 342 F HA 0.478 5.004 4.527 -0.000 0.000 0.348 342 F C 0.944 176.757 175.800 0.020 0.000 1.119 342 F CA -0.510 57.521 58.000 0.051 0.000 1.069 342 F CB 1.647 40.604 39.000 -0.072 0.000 1.124 342 F HN 0.354 nan 8.300 nan 0.000 0.472 343 T N 5.511 120.168 114.554 0.171 0.000 2.772 343 T HA 0.473 4.822 4.350 -0.001 0.000 0.288 343 T C -0.160 174.635 174.700 0.158 0.000 0.994 343 T CA -0.574 61.590 62.100 0.107 0.000 0.951 343 T CB 0.454 69.341 68.868 0.031 0.000 0.933 343 T HN 0.277 nan 8.240 nan 0.000 0.447 344 L N 4.105 125.384 121.223 0.094 0.000 2.290 344 L HA 0.453 4.793 4.340 -0.001 0.000 0.284 344 L C -0.346 176.544 176.870 0.032 0.000 1.078 344 L CA -0.886 54.021 54.840 0.112 0.000 0.815 344 L CB 0.634 42.723 42.059 0.050 0.000 1.162 344 L HN 0.482 nan 8.230 nan 0.000 0.435 345 I N 4.192 124.805 120.570 0.071 0.000 2.304 345 I HA 0.305 4.474 4.170 -0.001 0.000 0.291 345 I C 0.472 176.588 176.117 -0.002 0.000 1.018 345 I CA 0.506 61.820 61.300 0.025 0.000 1.260 345 I CB 1.043 39.076 38.000 0.056 0.000 1.390 345 I HN 0.595 nan 8.210 nan 0.000 0.475 346 M N 5.431 124.966 119.600 -0.109 0.000 2.653 346 M HA 0.587 5.067 4.480 -0.001 0.000 0.262 346 M C -1.159 175.118 176.300 -0.038 0.000 1.002 346 M CA -0.778 54.394 55.300 -0.215 0.000 1.084 346 M CB 1.406 33.696 32.600 -0.518 0.000 1.511 346 M HN 0.428 nan 8.290 nan 0.000 0.612 347 Y N -2.583 117.732 120.300 0.024 0.000 2.581 347 Y HA 0.711 5.260 4.550 -0.001 0.000 0.345 347 Y C -3.016 172.895 175.900 0.017 0.000 1.036 347 Y CA -3.309 54.809 58.100 0.029 0.000 1.042 347 Y CB -0.704 37.786 38.460 0.051 0.000 1.289 347 Y HN 0.283 nan 8.280 nan 0.000 0.471 348 P HA 0.188 nan 4.420 nan 0.000 0.264 348 P C 0.811 178.155 177.300 0.073 0.000 1.183 348 P CA 2.377 65.506 63.100 0.047 0.000 0.763 348 P CB 0.662 32.387 31.700 0.042 0.000 0.807 349 G N 1.561 110.305 108.800 -0.094 0.000 2.217 349 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.246 349 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.246 349 G C 0.455 175.321 174.900 -0.057 0.000 0.990 349 G CA -0.011 45.015 45.100 -0.124 0.000 0.627 349 G HN 0.860 nan 8.290 nan 0.000 0.522 350 A N 0.139 122.851 122.820 -0.179 0.000 2.477 350 A HA 0.645 4.965 4.320 -0.001 0.000 0.246 350 A C 1.408 178.883 177.584 -0.180 0.000 1.078 350 A CA 1.015 52.879 52.037 -0.287 0.000 0.770 350 A CB 0.772 19.342 19.000 -0.717 0.000 1.011 350 A HN 1.711 nan 8.150 nan 0.000 0.494 351 V N -0.730 118.876 119.914 -0.513 0.000 3.337 351 V HA 0.435 4.554 4.120 -0.001 0.000 0.307 351 V C -0.122 174.946 176.094 -1.710 0.000 1.505 351 V CA 0.280 61.835 62.300 -1.241 0.000 1.072 351 V CB -1.130 30.281 31.823 -0.687 0.000 0.929 351 V HN 0.907 nan 8.190 nan 0.000 0.455 352 Q N 0.346 119.462 119.800 -1.140 0.000 2.435 352 Q HA 0.807 5.146 4.340 -0.001 0.000 0.282 352 Q C -1.780 174.199 176.000 -0.035 0.000 1.020 352 Q CA -0.038 55.372 55.803 -0.654 0.000 0.820 352 Q CB 2.539 31.102 28.738 -0.292 0.000 1.436 352 Q HN 0.618 nan 8.270 nan 0.000 0.395 353 A N 2.902 125.859 122.820 0.229 0.000 2.381 353 A HA 0.708 5.028 4.320 -0.001 0.000 0.299 353 A C -1.597 176.172 177.584 0.309 0.000 1.049 353 A CA -0.743 51.597 52.037 0.505 0.000 0.715 353 A CB 1.258 20.691 19.000 0.722 0.000 1.222 353 A HN 0.680 nan 8.150 nan 0.000 0.428 354 N N 1.292 120.130 118.700 0.231 0.000 2.314 354 N HA 0.875 5.615 4.740 -0.001 0.000 0.304 354 N C -0.978 174.637 175.510 0.175 0.000 1.073 354 N CA 0.040 53.110 53.050 0.032 0.000 0.822 354 N CB 1.880 40.355 38.487 -0.021 0.000 1.280 354 N HN 0.715 nan 8.380 nan 0.000 0.489 355 F N -1.904 118.046 119.950 -0.000 0.000 2.829 355 F HA 0.393 4.920 4.527 -0.001 0.000 0.319 355 F C -1.666 174.094 175.800 -0.067 0.000 1.153 355 F CA -1.188 56.789 58.000 -0.038 0.000 0.912 355 F CB 0.913 39.879 39.000 -0.056 0.000 1.292 355 F HN 0.042 nan 8.300 nan 0.000 0.447 356 D N 1.970 122.429 120.400 0.098 0.000 2.163 356 D HA 0.548 5.188 4.640 -0.001 0.000 0.248 356 D C -0.840 175.499 176.300 0.065 0.000 1.035 356 D CA -0.075 53.922 54.000 -0.005 0.000 0.872 356 D CB 2.826 43.605 40.800 -0.035 0.000 1.183 356 D HN 0.791 nan 8.370 nan 0.000 0.445 357 I N 1.659 122.211 120.570 -0.030 0.000 2.530 357 I HA 0.520 4.689 4.170 -0.001 0.000 0.297 357 I C -1.238 174.683 176.117 -0.326 0.000 1.011 357 I CA -0.824 60.377 61.300 -0.164 0.000 1.107 357 I CB 1.727 39.623 38.000 -0.174 0.000 1.285 357 I HN 0.276 nan 8.210 nan 0.000 0.436 358 I N 6.521 126.833 120.570 -0.430 0.000 2.569 358 I HA 0.432 4.602 4.170 -0.001 0.000 0.290 358 I C -1.625 174.231 176.117 -0.434 0.000 1.088 358 I CA -0.561 60.539 61.300 -0.334 0.000 1.047 358 I CB 1.524 39.435 38.000 -0.148 0.000 1.237 358 I HN 0.442 nan 8.210 nan 0.000 0.421 359 F N 7.453 127.417 119.950 0.024 0.000 2.410 359 F HA 0.410 4.936 4.527 -0.001 0.000 0.349 359 F C 0.701 176.474 175.800 -0.045 0.000 1.117 359 F CA -0.705 57.317 58.000 0.037 0.000 1.104 359 F CB 1.422 40.458 39.000 0.059 0.000 1.122 359 F HN 0.327 nan 8.300 nan 0.000 0.483 360 M N 3.416 123.017 119.600 0.001 0.000 2.655 360 M HA 0.219 4.698 4.480 -0.001 0.000 0.311 360 M C -0.583 175.406 176.300 -0.518 0.000 1.229 360 M CA 0.120 55.336 55.300 -0.141 0.000 0.972 360 M CB -0.042 32.619 32.600 0.103 0.000 1.366 360 M HN 0.643 nan 8.290 nan 0.000 0.500 361 C N 0.729 119.642 119.300 -0.645 0.000 3.321 361 C HA 0.730 5.189 4.460 -0.001 0.000 0.329 361 C C -1.531 173.340 174.990 -0.199 0.000 1.394 361 C CA -0.292 58.312 59.018 -0.690 0.000 1.291 361 C CB 2.080 29.265 27.740 -0.926 0.000 1.606 361 C HN 0.729 nan 8.230 nan 0.000 0.463 362 Q N 1.253 121.119 119.800 0.110 0.000 2.626 362 Q HA 0.410 4.750 4.340 -0.001 0.000 0.300 362 Q C 0.284 176.451 176.000 0.279 0.000 0.988 362 Q CA -0.434 55.516 55.803 0.245 0.000 0.761 362 Q CB 1.496 30.312 28.738 0.130 0.000 1.494 362 Q HN 0.795 nan 8.270 nan 0.000 0.439 363 E N 0.848 121.170 120.200 0.203 0.000 2.070 363 E HA -0.271 4.079 4.350 -0.001 0.000 0.197 363 E C 1.687 178.365 176.600 0.130 0.000 1.004 363 E CA 1.882 58.367 56.400 0.142 0.000 0.805 363 E CB 0.141 29.896 29.700 0.093 0.000 0.744 363 E HN 0.583 nan 8.360 nan 0.000 0.451 364 K N -0.079 120.395 120.400 0.123 0.000 2.160 364 K HA -0.186 4.133 4.320 -0.001 0.000 0.206 364 K C 1.952 178.619 176.600 0.112 0.000 1.047 364 K CA 1.551 57.901 56.287 0.106 0.000 0.930 364 K CB -0.136 32.423 32.500 0.098 0.000 0.720 364 K HN 0.286 nan 8.250 nan 0.000 0.450 365 C N 0.832 120.223 119.300 0.151 0.000 2.448 365 C HA 0.100 4.559 4.460 -0.001 0.000 0.280 365 C C 1.122 176.192 174.990 0.133 0.000 1.398 365 C CA -0.370 58.738 59.018 0.150 0.000 1.774 365 C CB -0.751 27.122 27.740 0.220 0.000 1.888 365 C HN 0.320 nan 8.230 nan 0.000 0.519 366 L N 1.826 123.132 121.223 0.138 0.000 2.466 366 L HA 0.240 4.580 4.340 -0.001 0.000 0.257 366 L C -0.145 176.767 176.870 0.070 0.000 1.189 366 L CA -0.112 54.794 54.840 0.109 0.000 0.813 366 L CB 0.128 42.246 42.059 0.100 0.000 1.118 366 L HN 0.256 nan 8.230 nan 0.000 0.471 367 D N 1.272 121.706 120.400 0.056 0.000 2.382 367 D HA 0.042 4.682 4.640 -0.001 0.000 0.245 367 D C 1.039 177.355 176.300 0.027 0.000 1.120 367 D CA -0.499 53.524 54.000 0.039 0.000 0.890 367 D CB 1.563 42.383 40.800 0.033 0.000 1.201 367 D HN 0.331 nan 8.370 nan 0.000 0.433 368 L N 2.768 124.005 121.223 0.024 0.000 2.054 368 L HA -0.332 4.008 4.340 -0.001 0.000 0.220 368 L C 1.620 178.494 176.870 0.006 0.000 1.081 368 L CA 2.501 57.351 54.840 0.017 0.000 0.780 368 L CB -0.906 41.163 42.059 0.016 0.000 0.893 368 L HN 0.551 nan 8.230 nan 0.000 0.438 369 D N -2.487 117.915 120.400 0.004 0.000 2.144 369 D HA -0.203 4.437 4.640 -0.001 0.000 0.199 369 D C 1.606 177.894 176.300 -0.020 0.000 0.984 369 D CA 1.456 55.452 54.000 -0.007 0.000 0.834 369 D CB -0.557 40.241 40.800 -0.004 0.000 0.955 369 D HN 0.399 nan 8.370 nan 0.000 0.465 370 D N -0.297 120.094 120.400 -0.014 0.000 2.194 370 D HA -0.036 4.603 4.640 -0.001 0.000 0.204 370 D C 1.910 178.181 176.300 -0.048 0.000 0.964 370 D CA 0.421 54.400 54.000 -0.034 0.000 0.846 370 D CB -0.217 40.577 40.800 -0.010 0.000 0.962 370 D HN 0.169 nan 8.370 nan 0.000 0.490 371 R N 0.539 121.027 120.500 -0.019 0.000 2.152 371 R HA -0.002 4.338 4.340 -0.001 0.000 0.232 371 R C 1.793 178.069 176.300 -0.039 0.000 1.117 371 R CA 0.830 56.920 56.100 -0.015 0.000 0.981 371 R CB 0.168 30.476 30.300 0.014 0.000 0.870 371 R HN 0.097 nan 8.270 nan 0.000 0.451 372 R N 0.086 120.561 120.500 -0.042 0.000 2.240 372 R HA 0.037 4.377 4.340 -0.001 0.000 0.203 372 R C 0.387 176.628 176.300 -0.099 0.000 1.011 372 R CA 0.492 56.562 56.100 -0.050 0.000 1.007 372 R CB 0.184 30.465 30.300 -0.031 0.000 0.911 372 R HN 0.079 nan 8.270 nan 0.000 0.468 373 K N 0.717 121.037 120.400 -0.133 0.000 2.138 373 K HA 0.120 4.440 4.320 -0.001 0.000 0.251 373 K C -0.132 176.271 176.600 -0.328 0.000 1.015 373 K CA 0.190 56.345 56.287 -0.219 0.000 0.917 373 K CB 0.836 33.215 32.500 -0.202 0.000 1.021 373 K HN -0.175 nan 8.250 nan 0.000 0.485 374 T N 2.190 116.403 114.554 -0.570 0.000 2.795 374 T HA 0.318 4.668 4.350 -0.001 0.000 0.282 374 T C 0.077 174.338 174.700 -0.731 0.000 0.980 374 T CA -0.580 61.102 62.100 -0.695 0.000 1.012 374 T CB 0.600 68.852 68.868 -1.027 0.000 0.936 374 T HN 0.316 nan 8.240 nan 0.000 0.457 375 M N 2.280 121.551 119.600 -0.548 0.000 2.249 375 M HA 0.455 4.935 4.480 -0.001 0.000 0.351 375 M C -0.136 175.869 176.300 -0.492 0.000 1.180 375 M CA -0.528 54.382 55.300 -0.650 0.000 1.127 375 M CB 1.006 33.192 32.600 -0.691 0.000 1.546 375 M HN 0.627 nan 8.290 nan 0.000 0.461 376 C N 4.692 123.699 119.300 -0.490 0.000 2.481 376 C HA 0.649 5.108 4.460 -0.001 0.000 0.324 376 C C -1.142 173.832 174.990 -0.027 0.000 1.170 376 C CA -0.857 58.071 59.018 -0.150 0.000 1.361 376 C CB 1.025 28.772 27.740 0.011 0.000 1.977 376 C HN 0.853 nan 8.230 nan 0.000 0.459 377 L N 6.260 127.591 121.223 0.180 0.000 2.255 377 L HA 0.777 5.117 4.340 -0.001 0.000 0.289 377 L C 0.154 177.125 176.870 0.169 0.000 1.046 377 L CA 0.325 55.327 54.840 0.269 0.000 0.816 377 L CB 0.789 43.009 42.059 0.267 0.000 1.197 377 L HN 0.898 nan 8.230 nan 0.000 0.427 378 A N 5.122 128.016 122.820 0.122 0.000 2.365 378 A HA 0.840 5.160 4.320 -0.001 0.000 0.318 378 A C -1.039 176.495 177.584 -0.083 0.000 1.091 378 A CA -0.309 51.741 52.037 0.022 0.000 0.763 378 A CB 1.692 20.693 19.000 0.002 0.000 1.248 378 A HN 0.943 nan 8.150 nan 0.000 0.442 379 V N -1.113 118.623 119.914 -0.297 0.000 2.823 379 V HA 0.931 5.051 4.120 -0.001 0.000 0.312 379 V C -1.137 174.586 176.094 -0.618 0.000 1.072 379 V CA -0.940 61.215 62.300 -0.242 0.000 0.937 379 V CB 1.278 33.095 31.823 -0.011 0.000 1.013 379 V HN 0.669 nan 8.190 nan 0.000 0.430 380 F N 3.054 123.015 119.950 0.019 0.000 2.547 380 F HA 0.726 5.253 4.527 -0.000 0.000 0.316 380 F C -0.543 175.169 175.800 -0.148 0.000 1.121 380 F CA -0.742 57.240 58.000 -0.030 0.000 0.911 380 F CB 2.124 41.102 39.000 -0.035 0.000 1.179 380 F HN 0.504 nan 8.300 nan 0.000 0.443 381 L N 3.973 125.145 121.223 -0.084 0.000 2.272 381 L HA 0.539 4.878 4.340 -0.001 0.000 0.289 381 L C -0.916 175.833 176.870 -0.201 0.000 1.032 381 L CA -0.089 54.568 54.840 -0.304 0.000 0.810 381 L CB 0.366 42.078 42.059 -0.579 0.000 1.205 381 L HN 0.445 nan 8.230 nan 0.000 0.422 382 D N 2.387 122.676 120.400 -0.185 0.000 2.198 382 D HA 0.329 4.969 4.640 -0.001 0.000 0.247 382 D C -0.563 175.638 176.300 -0.164 0.000 1.010 382 D CA -0.267 53.647 54.000 -0.144 0.000 0.880 382 D CB 1.644 42.383 40.800 -0.101 0.000 1.209 382 D HN 0.603 nan 8.370 nan 0.000 0.451 383 D N -0.037 120.285 120.400 -0.131 0.000 2.440 383 D HA 0.054 4.694 4.640 -0.001 0.000 0.269 383 D C 0.735 177.007 176.300 -0.048 0.000 1.249 383 D CA -0.215 53.735 54.000 -0.084 0.000 1.055 383 D CB 0.530 41.322 40.800 -0.013 0.000 1.104 383 D HN 0.060 nan 8.370 nan 0.000 0.561 384 E N -0.831 119.361 120.200 -0.013 0.000 2.153 384 E HA -0.119 4.231 4.350 -0.001 0.000 0.194 384 E C 1.139 177.730 176.600 -0.016 0.000 0.988 384 E CA 1.185 57.578 56.400 -0.012 0.000 0.811 384 E CB -0.584 29.119 29.700 0.006 0.000 0.746 384 E HN 0.516 nan 8.360 nan 0.000 0.466 385 N N -0.559 118.134 118.700 -0.011 0.000 2.461 385 N HA 0.125 4.865 4.740 -0.001 0.000 0.188 385 N C 0.600 176.090 175.510 -0.032 0.000 1.134 385 N CA 0.388 53.428 53.050 -0.016 0.000 0.878 385 N CB 0.675 39.158 38.487 -0.006 0.000 0.972 385 N HN 0.264 nan 8.380 nan 0.000 0.456 386 G N 0.483 109.256 108.800 -0.044 0.000 2.141 386 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.242 386 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.242 386 G C -0.497 174.361 174.900 -0.070 0.000 0.982 386 G CA -0.511 44.551 45.100 -0.062 0.000 0.662 386 G HN 0.287 nan 8.290 nan 0.000 0.527 387 N N 1.046 119.712 118.700 -0.056 0.000 2.472 387 N HA 0.302 5.042 4.740 -0.001 0.000 0.277 387 N C 0.173 175.642 175.510 -0.069 0.000 1.081 387 N CA -0.208 52.809 53.050 -0.056 0.000 0.973 387 N CB 1.343 39.815 38.487 -0.026 0.000 1.105 387 N HN 0.634 nan 8.380 nan 0.000 0.470 388 E N 2.607 122.766 120.200 -0.068 0.000 2.366 388 E HA 0.020 4.369 4.350 -0.001 0.000 0.266 388 E C 0.769 177.346 176.600 -0.038 0.000 1.015 388 E CA -0.118 56.260 56.400 -0.037 0.000 0.906 388 E CB 0.439 30.136 29.700 -0.005 0.000 0.979 388 E HN 0.650 nan 8.360 nan 0.000 0.443 389 I N 1.832 122.353 120.570 -0.083 0.000 4.139 389 I HA 0.298 4.468 4.170 -0.001 0.000 0.320 389 I C -0.176 175.911 176.117 -0.050 0.000 1.290 389 I CA -0.293 60.939 61.300 -0.114 0.000 1.253 389 I CB 0.390 38.182 38.000 -0.346 0.000 1.122 389 I HN 0.314 nan 8.210 nan 0.000 0.421 390 L N 1.841 123.049 121.223 -0.024 0.000 2.540 390 L HA 0.549 4.889 4.340 -0.001 0.000 0.256 390 L C -1.298 175.644 176.870 0.120 0.000 1.001 390 L CA -0.812 54.052 54.840 0.041 0.000 0.843 390 L CB 2.393 44.407 42.059 -0.074 0.000 1.436 390 L HN 0.236 nan 8.230 nan 0.000 0.410 391 H N 0.597 119.634 119.070 -0.055 0.000 3.017 391 H HA 0.940 5.495 4.556 -0.001 0.000 0.346 391 H C -1.845 173.390 175.328 -0.155 0.000 1.286 391 H CA -0.762 55.180 56.048 -0.176 0.000 1.120 391 H CB 2.047 31.718 29.762 -0.153 0.000 1.860 391 H HN 0.808 nan 8.280 nan 0.000 0.542 392 A N 0.915 123.558 122.820 -0.294 0.000 2.608 392 A HA 0.638 4.957 4.320 -0.001 0.000 0.292 392 A C -2.204 175.274 177.584 -0.177 0.000 1.066 392 A CA -0.467 51.367 52.037 -0.338 0.000 0.676 392 A CB 1.745 20.635 19.000 -0.183 0.000 1.277 392 A HN 1.033 nan 8.150 nan 0.000 0.413 393 Y N -1.753 118.482 120.300 -0.109 0.000 2.656 393 Y HA 0.761 5.311 4.550 -0.001 0.000 0.334 393 Y C -1.252 174.628 175.900 -0.034 0.000 1.179 393 Y CA -1.502 56.557 58.100 -0.069 0.000 1.050 393 Y CB 0.822 39.237 38.460 -0.075 0.000 1.308 393 Y HN 0.529 nan 8.280 nan 0.000 0.456 394 I N 3.636 124.330 120.570 0.206 0.000 2.297 394 I HA 0.230 4.399 4.170 -0.001 0.000 0.291 394 I C 1.259 177.435 176.117 0.099 0.000 1.033 394 I CA -0.596 60.759 61.300 0.091 0.000 1.253 394 I CB 1.549 39.587 38.000 0.063 0.000 1.396 394 I HN 0.776 nan 8.210 nan 0.000 0.476 395 K N 5.393 125.828 120.400 0.059 0.000 2.074 395 K HA -0.162 4.157 4.320 -0.001 0.000 0.209 395 K C 0.559 177.019 176.600 -0.233 0.000 1.048 395 K CA 1.735 58.018 56.287 -0.006 0.000 0.926 395 K CB 0.227 32.658 32.500 -0.115 0.000 0.713 395 K HN 0.691 nan 8.250 nan 0.000 0.444 396 Q N 0.111 119.573 119.800 -0.564 0.000 2.271 396 Q HA 0.314 4.654 4.340 -0.001 0.000 0.268 396 Q C -1.956 173.728 176.000 -0.526 0.000 1.021 396 Q CA -0.577 54.903 55.803 -0.539 0.000 0.802 396 Q CB 2.307 30.664 28.738 -0.634 0.000 1.282 396 Q HN -0.085 nan 8.270 nan 0.000 0.431 397 V N 4.341 124.035 119.914 -0.366 0.000 2.487 397 V HA 0.604 4.724 4.120 -0.001 0.000 0.298 397 V C -0.528 175.375 176.094 -0.317 0.000 1.028 397 V CA -0.614 61.487 62.300 -0.332 0.000 0.860 397 V CB 1.843 33.601 31.823 -0.109 0.000 0.991 397 V HN 0.739 nan 8.190 nan 0.000 0.427 398 R N 4.363 124.652 120.500 -0.351 0.000 2.534 398 R HA 0.657 4.996 4.340 -0.001 0.000 0.301 398 R C -1.369 174.884 176.300 -0.078 0.000 0.961 398 R CA -0.717 55.283 56.100 -0.166 0.000 0.871 398 R CB 2.432 32.696 30.300 -0.059 0.000 1.170 398 R HN 0.588 nan 8.270 nan 0.000 0.446 399 I N 4.388 124.937 120.570 -0.035 0.000 2.337 399 I HA 0.229 4.399 4.170 -0.001 0.000 0.285 399 I C 0.114 176.277 176.117 0.076 0.000 1.041 399 I CA -0.537 60.766 61.300 0.005 0.000 1.199 399 I CB 1.262 39.275 38.000 0.022 0.000 1.370 399 I HN 0.313 nan 8.210 nan 0.000 0.470 400 V N 2.492 122.463 119.914 0.094 0.000 3.164 400 V HA 0.800 4.919 4.120 -0.001 0.000 0.313 400 V C 0.736 176.839 176.094 0.014 0.000 1.188 400 V CA -0.303 62.051 62.300 0.090 0.000 1.058 400 V CB 1.557 33.476 31.823 0.159 0.000 1.110 400 V HN 0.529 nan 8.190 nan 0.000 0.453 401 A N -0.595 122.191 122.820 -0.057 0.000 1.930 401 A HA 0.246 4.566 4.320 -0.001 0.000 0.215 401 A C 0.811 178.044 177.584 -0.586 0.000 1.176 401 A CA 1.166 53.004 52.037 -0.333 0.000 0.632 401 A CB -0.440 18.318 19.000 -0.403 0.000 0.819 401 A HN 0.956 nan 8.150 nan 0.000 0.445 402 Y N -0.395 119.948 120.300 0.072 0.000 2.748 402 Y HA 0.296 4.846 4.550 -0.001 0.000 0.359 402 Y C -1.831 174.103 175.900 0.057 0.000 1.030 402 Y CA -2.641 55.493 58.100 0.055 0.000 1.169 402 Y CB 0.830 39.315 38.460 0.042 0.000 1.127 402 Y HN 0.194 nan 8.280 nan 0.000 0.644 403 P HA -0.234 nan 4.420 nan 0.000 0.216 403 P C 1.394 178.732 177.300 0.064 0.000 1.150 403 P CA 1.472 64.665 63.100 0.154 0.000 0.843 403 P CB 0.572 32.378 31.700 0.177 0.000 0.787 404 R N -0.175 120.382 120.500 0.095 0.000 2.148 404 R HA -0.059 4.281 4.340 -0.001 0.000 0.227 404 R C 2.543 178.938 176.300 0.158 0.000 1.103 404 R CA 0.833 57.010 56.100 0.129 0.000 0.983 404 R CB -0.939 29.421 30.300 0.099 0.000 0.874 404 R HN 0.303 nan 8.270 nan 0.000 0.451 405 R N 1.084 121.643 120.500 0.098 0.000 2.070 405 R HA -0.126 4.214 4.340 -0.001 0.000 0.233 405 R C 1.261 177.531 176.300 -0.051 0.000 1.137 405 R CA 1.881 58.003 56.100 0.037 0.000 0.945 405 R CB -0.129 30.205 30.300 0.057 0.000 0.845 405 R HN 0.081 nan 8.270 nan 0.000 0.430 406 D N -0.334 120.000 120.400 -0.110 0.000 2.117 406 D HA -0.203 4.437 4.640 -0.001 0.000 0.197 406 D C 1.562 177.455 176.300 -0.678 0.000 0.987 406 D CA 1.244 55.077 54.000 -0.278 0.000 0.829 406 D CB -0.469 40.218 40.800 -0.189 0.000 0.961 406 D HN 0.426 nan 8.370 nan 0.000 0.460 407 W N 2.523 123.113 121.300 -1.182 0.000 2.355 407 W HA -0.230 4.429 4.660 -0.001 0.000 0.309 407 W C 2.283 178.491 176.519 -0.517 0.000 1.206 407 W CA 1.647 58.199 57.345 -1.322 0.000 1.284 407 W CB -0.099 28.885 29.460 -0.794 0.000 1.145 407 W HN -0.211 nan 8.180 nan 0.000 0.502 408 K N 0.981 121.171 120.400 -0.350 0.000 2.057 408 K HA -0.189 4.130 4.320 -0.001 0.000 0.207 408 K C 1.757 178.117 176.600 -0.399 0.000 1.049 408 K CA 2.123 58.087 56.287 -0.539 0.000 0.931 408 K CB -0.898 31.495 32.500 -0.178 0.000 0.714 408 K HN 0.098 nan 8.250 nan 0.000 0.440 409 N N -0.003 118.550 118.700 -0.246 0.000 2.120 409 N HA -0.157 4.583 4.740 -0.001 0.000 0.188 409 N C 1.594 177.006 175.510 -0.163 0.000 1.024 409 N CA 1.317 54.269 53.050 -0.163 0.000 0.852 409 N CB -0.466 37.973 38.487 -0.081 0.000 1.003 409 N HN 0.249 nan 8.380 nan 0.000 0.424 410 F N 1.506 121.259 119.950 -0.328 0.000 2.095 410 F HA -0.226 4.301 4.527 -0.001 0.000 0.298 410 F C 2.342 177.951 175.800 -0.318 0.000 1.104 410 F CA 1.255 59.101 58.000 -0.257 0.000 1.232 410 F CB -0.476 38.425 39.000 -0.165 0.000 0.987 410 F HN 0.016 nan 8.300 nan 0.000 0.475 411 C N 0.825 119.924 119.300 -0.335 0.000 2.432 411 C HA -0.158 4.302 4.460 -0.001 0.000 0.277 411 C C 2.742 177.503 174.990 -0.383 0.000 1.249 411 C CA 1.119 59.885 59.018 -0.420 0.000 1.725 411 C CB -1.076 26.285 27.740 -0.633 0.000 2.028 411 C HN 0.498 nan 8.230 nan 0.000 0.477 412 E N 0.696 120.689 120.200 -0.345 0.000 2.077 412 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 412 E C 2.306 178.761 176.600 -0.242 0.000 0.989 412 E CA 1.069 57.316 56.400 -0.254 0.000 0.800 412 E CB -0.409 29.167 29.700 -0.206 0.000 0.746 412 E HN 0.641 nan 8.360 nan 0.000 0.452 413 R N 0.546 120.880 120.500 -0.276 0.000 2.075 413 R HA -0.097 4.242 4.340 -0.001 0.000 0.232 413 R C 2.261 178.372 176.300 -0.314 0.000 1.126 413 R CA 0.912 56.855 56.100 -0.262 0.000 0.963 413 R CB -0.039 30.110 30.300 -0.251 0.000 0.858 413 R HN 0.127 nan 8.270 nan 0.000 0.435 414 E N 0.779 120.701 120.200 -0.463 0.000 2.051 414 E HA -0.164 4.186 4.350 -0.001 0.000 0.192 414 E C 1.573 178.012 176.600 -0.270 0.000 0.991 414 E CA 1.166 57.305 56.400 -0.435 0.000 0.799 414 E CB -0.213 29.129 29.700 -0.598 0.000 0.748 414 E HN 0.297 nan 8.360 nan 0.000 0.449 415 D N 0.584 120.840 120.400 -0.240 0.000 2.263 415 D HA -0.085 4.555 4.640 -0.001 0.000 0.208 415 D C 1.690 177.908 176.300 -0.136 0.000 0.971 415 D CA 1.021 54.923 54.000 -0.164 0.000 0.867 415 D CB -0.144 40.566 40.800 -0.149 0.000 0.929 415 D HN 0.139 nan 8.370 nan 0.000 0.492 416 A N 0.858 123.589 122.820 -0.148 0.000 2.015 416 A HA -0.119 4.200 4.320 -0.001 0.000 0.219 416 A C 1.090 178.612 177.584 -0.102 0.000 1.163 416 A CA 0.507 52.475 52.037 -0.115 0.000 0.646 416 A CB -0.262 18.668 19.000 -0.117 0.000 0.806 416 A HN 0.085 nan 8.150 nan 0.000 0.448 417 K N 2.247 122.575 120.400 -0.120 0.000 2.315 417 K HA 0.066 4.386 4.320 -0.001 0.000 0.281 417 K C -0.099 176.453 176.600 -0.080 0.000 1.086 417 K CA -0.137 56.090 56.287 -0.100 0.000 1.042 417 K CB 0.260 32.688 32.500 -0.119 0.000 0.949 417 K HN 0.419 nan 8.250 nan 0.000 0.450 418 Q N 0.000 119.763 119.800 -0.062 0.000 2.315 418 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 418 Q CA 0.000 55.774 55.803 -0.049 0.000 1.022 418 Q CB 0.000 28.715 28.738 -0.039 0.000 1.108 418 Q HN 0.000 nan 8.270 nan 0.000 0.481