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 3hyg_1_B DATA FIRST_RESID 264 DATA SEQUENCE SRARQVELLL VADASMARKY GRGLQHYLLT LASIANRLYS HASIENHIRL DATA SEQUENCE AVVKVVVLGD KDKSLEVSKN AATTLKNFcK WQHQHNQLGD DHEEHYDAAI DATA SEQUENCE LFTREDLcGH HScDTLGMAD VGTIcSPERS cAVIEDDGLH AAFTVAHEIG DATA SEQUENCE HLLGLSHDDS KFcEETFGST EDKRLMSSIL TSIDASKPWS KcTSATITEF DATA SEQUENCE LDDGHGNcLL DLPRKQI 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 264 S HA 0.000 nan 4.470 nan 0.000 0.327 264 S C 0.000 174.603 174.600 0.005 0.000 1.055 264 S CA 0.000 58.209 58.200 0.015 0.000 1.107 264 S CB 0.000 63.214 63.200 0.023 0.000 0.593 265 R N 1.188 121.695 120.500 0.012 0.000 2.686 265 R HA 0.745 5.086 4.340 0.002 0.000 0.283 265 R C -0.343 175.966 176.300 0.014 0.000 0.978 265 R CA -0.871 55.227 56.100 -0.003 0.000 0.897 265 R CB 1.873 32.170 30.300 -0.005 0.000 1.192 265 R HN 0.687 nan 8.270 nan 0.000 0.457 266 A N 2.957 125.755 122.820 -0.037 0.000 2.445 266 A HA 0.318 4.639 4.320 0.002 0.000 0.242 266 A C -0.226 177.411 177.584 0.089 0.000 1.075 266 A CA -0.014 52.016 52.037 -0.013 0.000 0.777 266 A CB 0.353 19.152 19.000 -0.334 0.000 1.013 266 A HN 0.510 nan 8.150 nan 0.000 0.493 267 R N 1.017 121.635 120.500 0.196 0.000 2.686 267 R HA 0.542 4.883 4.340 0.002 0.000 0.286 267 R C -1.021 175.355 176.300 0.126 0.000 0.969 267 R CA -0.534 55.641 56.100 0.125 0.000 0.898 267 R CB 1.749 32.108 30.300 0.097 0.000 1.183 267 R HN 0.887 nan 8.270 nan 0.000 0.456 268 Q N 1.259 121.110 119.800 0.084 0.000 2.285 268 Q HA 0.372 4.713 4.340 0.002 0.000 0.269 268 Q C -1.392 174.635 176.000 0.045 0.000 1.030 268 Q CA -0.655 55.186 55.803 0.063 0.000 0.788 268 Q CB 2.320 31.106 28.738 0.079 0.000 1.266 268 Q HN 0.396 nan 8.270 nan 0.000 0.438 269 V N 4.130 124.049 119.914 0.009 0.000 2.368 269 V HA 0.197 4.318 4.120 0.002 0.000 0.266 269 V C -0.294 175.827 176.094 0.045 0.000 1.045 269 V CA -0.325 61.984 62.300 0.014 0.000 0.899 269 V CB 1.011 32.803 31.823 -0.052 0.000 1.006 269 V HN 0.782 nan 8.190 nan 0.000 0.470 270 E N 5.494 125.746 120.200 0.085 0.000 2.129 270 E HA 0.394 4.745 4.350 0.002 0.000 0.283 270 E C -0.818 175.857 176.600 0.125 0.000 1.080 270 E CA -0.165 56.301 56.400 0.110 0.000 0.867 270 E CB 0.922 30.710 29.700 0.146 0.000 1.056 270 E HN 0.554 nan 8.360 nan 0.000 0.404 271 L N 3.897 125.178 121.223 0.095 0.000 2.309 271 L HA 0.375 4.716 4.340 0.002 0.000 0.282 271 L C -0.486 176.404 176.870 0.033 0.000 1.036 271 L CA -1.056 53.828 54.840 0.074 0.000 0.806 271 L CB 0.914 43.008 42.059 0.057 0.000 1.220 271 L HN 0.373 nan 8.230 nan 0.000 0.429 272 L N 4.580 125.751 121.223 -0.087 0.000 2.275 272 L HA 0.493 4.834 4.340 0.002 0.000 0.288 272 L C -0.855 175.996 176.870 -0.032 0.000 1.046 272 L CA 0.073 54.778 54.840 -0.225 0.000 0.805 272 L CB 0.950 42.496 42.059 -0.854 0.000 1.193 272 L HN 0.397 nan 8.230 nan 0.000 0.426 273 L N 6.257 127.502 121.223 0.037 0.000 2.296 273 L HA 0.637 4.978 4.340 0.002 0.000 0.286 273 L C -0.834 176.110 176.870 0.123 0.000 1.023 273 L CA -0.867 54.062 54.840 0.149 0.000 0.812 273 L CB 1.687 43.818 42.059 0.120 0.000 1.223 273 L HN 0.354 nan 8.230 nan 0.000 0.421 274 V N 2.143 122.155 119.914 0.164 0.000 2.588 274 V HA 0.764 4.885 4.120 0.002 0.000 0.304 274 V C -0.067 176.057 176.094 0.051 0.000 1.042 274 V CA -0.542 61.792 62.300 0.058 0.000 0.877 274 V CB 1.790 33.623 31.823 0.015 0.000 0.996 274 V HN 0.866 nan 8.190 nan 0.000 0.425 275 A N 3.134 125.953 122.820 -0.002 0.000 2.355 275 A HA 0.821 5.142 4.320 0.002 0.000 0.317 275 A C -0.540 177.012 177.584 -0.053 0.000 1.094 275 A CA -0.626 51.415 52.037 0.007 0.000 0.764 275 A CB 1.219 20.216 19.000 -0.006 0.000 1.230 275 A HN 0.900 nan 8.150 nan 0.000 0.448 276 D N 1.518 121.885 120.400 -0.056 0.000 2.478 276 D HA 0.478 5.119 4.640 0.002 0.000 0.269 276 D C 1.217 177.499 176.300 -0.029 0.000 1.232 276 D CA 0.100 54.055 54.000 -0.076 0.000 1.059 276 D CB 0.726 41.465 40.800 -0.101 0.000 1.104 276 D HN 0.425 nan 8.370 nan 0.000 0.566 277 A N 0.017 122.818 122.820 -0.032 0.000 1.940 277 A HA -0.173 4.148 4.320 0.002 0.000 0.219 277 A C 2.166 179.748 177.584 -0.004 0.000 1.176 277 A CA 2.692 54.720 52.037 -0.014 0.000 0.631 277 A CB -1.245 17.745 19.000 -0.017 0.000 0.814 277 A HN 0.678 nan 8.150 nan 0.000 0.446 278 S N -0.829 114.868 115.700 -0.006 0.000 2.399 278 S HA -0.163 4.308 4.470 0.002 0.000 0.231 278 S C 1.931 176.547 174.600 0.026 0.000 1.022 278 S CA 1.667 59.866 58.200 -0.001 0.000 0.983 278 S CB -0.444 62.754 63.200 -0.004 0.000 0.803 278 S HN 0.389 nan 8.310 nan 0.000 0.480 279 M N 1.881 121.520 119.600 0.064 0.000 2.156 279 M HA 0.167 4.648 4.480 0.002 0.000 0.264 279 M C 2.756 179.153 176.300 0.161 0.000 1.067 279 M CA 1.528 56.923 55.300 0.159 0.000 1.131 279 M CB -1.899 30.780 32.600 0.131 0.000 1.368 279 M HN 0.543 nan 8.290 nan 0.000 0.416 280 A N 0.422 123.287 122.820 0.076 0.000 1.940 280 A HA -0.177 4.144 4.320 0.002 0.000 0.219 280 A C 2.318 179.918 177.584 0.026 0.000 1.176 280 A CA 1.576 53.647 52.037 0.055 0.000 0.631 280 A CB -0.654 18.362 19.000 0.026 0.000 0.814 280 A HN 0.465 nan 8.150 nan 0.000 0.446 281 R N -0.718 119.781 120.500 -0.002 0.000 2.120 281 R HA -0.115 4.226 4.340 0.002 0.000 0.234 281 R C 2.323 178.570 176.300 -0.088 0.000 1.123 281 R CA 1.617 57.695 56.100 -0.037 0.000 0.975 281 R CB -0.194 30.082 30.300 -0.040 0.000 0.866 281 R HN 0.639 nan 8.270 nan 0.000 0.446 282 K N -0.322 119.996 120.400 -0.138 0.000 2.098 282 K HA -0.085 4.236 4.320 0.002 0.000 0.203 282 K C 1.145 177.492 176.600 -0.422 0.000 1.051 282 K CA 1.145 57.221 56.287 -0.353 0.000 0.957 282 K CB 0.175 32.321 32.500 -0.590 0.000 0.738 282 K HN 0.129 nan 8.250 nan 0.000 0.447 283 Y N -0.072 120.164 120.300 -0.107 0.000 2.507 283 Y HA 0.221 4.772 4.550 0.001 0.000 0.263 283 Y C 1.467 177.329 175.900 -0.065 0.000 1.093 283 Y CA 0.212 58.244 58.100 -0.113 0.000 1.285 283 Y CB 0.418 38.794 38.460 -0.140 0.000 1.115 283 Y HN 0.334 nan 8.280 nan 0.000 0.533 284 G N 1.768 110.615 108.800 0.079 0.000 2.634 284 G HA2 -0.478 3.482 3.960 0.002 0.000 0.309 284 G HA3 -0.478 3.482 3.960 0.002 0.000 0.309 284 G C 0.955 175.890 174.900 0.059 0.000 1.265 284 G CA 1.106 46.233 45.100 0.045 0.000 0.998 284 G HN 0.465 nan 8.290 nan 0.000 0.551 285 R N 1.210 121.734 120.500 0.040 0.000 2.316 285 R HA 0.322 4.663 4.340 0.002 0.000 0.202 285 R C 2.269 178.600 176.300 0.052 0.000 1.029 285 R CA 1.967 58.089 56.100 0.037 0.000 1.018 285 R CB -0.886 29.427 30.300 0.021 0.000 0.888 285 R HN 1.043 nan 8.270 nan 0.000 0.471 286 G N 0.387 109.234 108.800 0.078 0.000 2.985 286 G HA2 -0.028 3.933 3.960 0.002 0.000 0.209 286 G HA3 -0.028 3.933 3.960 0.002 0.000 0.209 286 G C 0.973 175.941 174.900 0.113 0.000 1.165 286 G CA -0.091 45.074 45.100 0.109 0.000 0.776 286 G HN 0.269 nan 8.290 nan 0.000 0.541 287 L N 0.365 121.634 121.223 0.077 0.000 2.027 287 L HA 0.006 4.347 4.340 0.002 0.000 0.206 287 L C 2.652 179.487 176.870 -0.058 0.000 1.074 287 L CA 2.106 56.935 54.840 -0.017 0.000 0.745 287 L CB -0.614 41.455 42.059 0.017 0.000 0.898 287 L HN 0.350 nan 8.230 nan 0.000 0.433 288 Q N -1.407 118.387 119.800 -0.011 0.000 2.050 288 Q HA -0.318 4.022 4.340 0.002 0.000 0.202 288 Q C 2.317 178.299 176.000 -0.029 0.000 0.980 288 Q CA 2.054 57.840 55.803 -0.029 0.000 0.840 288 Q CB -0.246 28.497 28.738 0.007 0.000 0.898 288 Q HN 0.738 nan 8.270 nan 0.000 0.424 289 H N -0.792 118.249 119.070 -0.048 0.000 2.353 289 H HA -0.198 4.359 4.556 0.002 0.000 0.300 289 H C 1.739 177.026 175.328 -0.067 0.000 1.090 289 H CA 2.076 58.098 56.048 -0.043 0.000 1.327 289 H CB -0.413 29.344 29.762 -0.008 0.000 1.383 289 H HN 0.407 nan 8.280 nan 0.000 0.508 290 Y N 0.633 120.784 120.300 -0.248 0.000 2.128 290 Y HA -0.210 4.341 4.550 0.001 0.000 0.284 290 Y C 2.155 177.779 175.900 -0.461 0.000 1.154 290 Y CA 1.941 59.804 58.100 -0.395 0.000 1.149 290 Y CB -0.502 37.616 38.460 -0.570 0.000 0.976 290 Y HN 0.240 nan 8.280 nan 0.000 0.505 291 L N -0.642 120.253 121.223 -0.546 0.000 2.056 291 L HA -0.229 4.112 4.340 0.002 0.000 0.207 291 L C 2.463 179.053 176.870 -0.467 0.000 1.078 291 L CA 1.182 55.614 54.840 -0.679 0.000 0.749 291 L CB -0.690 41.011 42.059 -0.597 0.000 0.901 291 L HN 0.276 nan 8.230 nan 0.000 0.433 292 L N -0.776 120.246 121.223 -0.334 0.000 2.131 292 L HA -0.177 4.164 4.340 0.002 0.000 0.210 292 L C 2.606 179.306 176.870 -0.284 0.000 1.092 292 L CA 1.275 55.971 54.840 -0.240 0.000 0.759 292 L CB -0.864 41.100 42.059 -0.158 0.000 0.903 292 L HN 0.270 nan 8.230 nan 0.000 0.435 293 T N 0.315 114.614 114.554 -0.425 0.000 2.777 293 T HA -0.129 4.222 4.350 0.002 0.000 0.266 293 T C 1.994 176.501 174.700 -0.322 0.000 1.040 293 T CA 1.112 62.983 62.100 -0.382 0.000 1.141 293 T CB -0.229 68.365 68.868 -0.457 0.000 0.868 293 T HN 0.187 nan 8.240 nan 0.000 0.444 294 L N 0.915 121.871 121.223 -0.445 0.000 2.012 294 L HA -0.161 4.180 4.340 0.002 0.000 0.210 294 L C 3.099 179.879 176.870 -0.151 0.000 1.073 294 L CA 1.459 56.095 54.840 -0.339 0.000 0.748 294 L CB -0.815 40.979 42.059 -0.443 0.000 0.891 294 L HN 0.255 nan 8.230 nan 0.000 0.431 295 A N -0.971 121.769 122.820 -0.133 0.000 1.933 295 A HA -0.237 4.084 4.320 0.002 0.000 0.218 295 A C 2.552 180.130 177.584 -0.009 0.000 1.175 295 A CA 2.128 54.148 52.037 -0.028 0.000 0.628 295 A CB -0.662 18.322 19.000 -0.027 0.000 0.814 295 A HN 0.370 nan 8.150 nan 0.000 0.444 296 S N -0.588 115.080 115.700 -0.053 0.000 2.383 296 S HA -0.091 4.380 4.470 0.002 0.000 0.227 296 S C 1.871 176.473 174.600 0.003 0.000 1.026 296 S CA 1.300 59.486 58.200 -0.023 0.000 0.981 296 S CB -0.511 62.657 63.200 -0.053 0.000 0.818 296 S HN 0.496 nan 8.310 nan 0.000 0.472 297 I N 1.542 122.094 120.570 -0.029 0.000 2.179 297 I HA -0.158 4.013 4.170 0.002 0.000 0.242 297 I C 2.774 178.932 176.117 0.069 0.000 1.088 297 I CA 1.177 62.473 61.300 -0.007 0.000 1.357 297 I CB -0.527 37.426 38.000 -0.079 0.000 1.051 297 I HN 0.340 nan 8.210 nan 0.000 0.409 298 A N 0.583 123.463 122.820 0.100 0.000 1.933 298 A HA -0.276 4.045 4.320 0.002 0.000 0.218 298 A C 2.181 179.959 177.584 0.323 0.000 1.175 298 A CA 2.137 54.310 52.037 0.227 0.000 0.628 298 A CB -1.060 18.091 19.000 0.251 0.000 0.814 298 A HN 0.565 nan 8.150 nan 0.000 0.444 299 N N -0.526 118.304 118.700 0.216 0.000 2.120 299 N HA -0.226 4.515 4.740 0.002 0.000 0.188 299 N C 2.111 177.743 175.510 0.203 0.000 1.024 299 N CA 1.436 54.611 53.050 0.207 0.000 0.852 299 N CB -0.201 38.349 38.487 0.105 0.000 1.003 299 N HN 0.576 nan 8.380 nan 0.000 0.424 300 R N 0.801 121.387 120.500 0.144 0.000 2.091 300 R HA -0.103 4.238 4.340 0.002 0.000 0.238 300 R C 2.403 178.804 176.300 0.169 0.000 1.136 300 R CA 1.088 57.265 56.100 0.128 0.000 0.959 300 R CB -0.227 30.126 30.300 0.088 0.000 0.856 300 R HN 0.260 nan 8.270 nan 0.000 0.437 301 L N -0.624 120.699 121.223 0.166 0.000 2.046 301 L HA -0.201 4.140 4.340 0.002 0.000 0.208 301 L C 2.203 179.263 176.870 0.318 0.000 1.077 301 L CA 1.446 56.357 54.840 0.117 0.000 0.747 301 L CB -0.557 41.477 42.059 -0.042 0.000 0.896 301 L HN 0.233 nan 8.230 nan 0.000 0.432 302 Y N -0.468 120.068 120.300 0.393 0.000 2.403 302 Y HA -0.190 4.361 4.550 0.001 0.000 0.291 302 Y C 2.608 178.610 175.900 0.170 0.000 1.143 302 Y CA 1.219 59.505 58.100 0.311 0.000 1.257 302 Y CB -0.143 38.402 38.460 0.142 0.000 0.984 302 Y HN 0.113 nan 8.280 nan 0.000 0.550 303 S N -1.471 114.383 115.700 0.257 0.000 2.603 303 S HA -0.068 4.403 4.470 0.002 0.000 0.220 303 S C 0.455 175.132 174.600 0.129 0.000 0.967 303 S CA -0.124 58.146 58.200 0.116 0.000 0.920 303 S CB -0.415 62.828 63.200 0.073 0.000 0.773 303 S HN 0.361 nan 8.310 nan 0.000 0.529 304 H N 1.188 120.348 119.070 0.149 0.000 2.652 304 H HA 0.318 4.875 4.556 0.002 0.000 0.349 304 H C 1.231 176.633 175.328 0.123 0.000 1.099 304 H CA 0.308 56.437 56.048 0.135 0.000 1.417 304 H CB 1.100 30.957 29.762 0.159 0.000 1.457 304 H HN 0.166 nan 8.280 nan 0.000 0.568 305 A N 3.401 126.049 122.820 -0.286 0.000 2.070 305 A HA -0.187 4.134 4.320 0.002 0.000 0.220 305 A C 2.331 179.970 177.584 0.091 0.000 1.159 305 A CA 1.577 53.558 52.037 -0.093 0.000 0.656 305 A CB -0.588 18.310 19.000 -0.170 0.000 0.800 305 A HN 0.773 nan 8.150 nan 0.000 0.453 306 S N -0.513 115.406 115.700 0.366 0.000 2.474 306 S HA -0.023 4.447 4.470 0.002 0.000 0.235 306 S C 1.688 176.408 174.600 0.199 0.000 0.997 306 S CA 1.054 59.451 58.200 0.328 0.000 0.949 306 S CB -0.552 62.889 63.200 0.401 0.000 0.766 306 S HN 0.543 nan 8.310 nan 0.000 0.517 307 I N 1.343 121.981 120.570 0.115 0.000 2.928 307 I HA -0.023 4.148 4.170 0.002 0.000 0.266 307 I C 0.464 176.517 176.117 -0.107 0.000 1.234 307 I CA 0.675 61.849 61.300 -0.210 0.000 1.483 307 I CB -0.271 37.349 38.000 -0.633 0.000 1.097 307 I HN 0.293 nan 8.210 nan 0.000 0.455 308 E N 0.585 120.773 120.200 -0.019 0.000 3.170 308 E HA -0.267 4.084 4.350 0.002 0.000 0.284 308 E C -0.449 176.154 176.600 0.006 0.000 0.967 308 E CA 0.480 56.881 56.400 0.001 0.000 0.919 308 E CB -1.909 27.793 29.700 0.003 0.000 1.469 308 E HN 0.615 nan 8.360 nan 0.000 0.444 309 N N -0.574 118.127 118.700 0.000 0.000 2.396 309 N HA 0.173 4.913 4.740 0.002 0.000 0.275 309 N C -1.283 174.267 175.510 0.067 0.000 1.218 309 N CA -0.742 52.330 53.050 0.037 0.000 0.812 309 N CB 1.124 39.623 38.487 0.020 0.000 1.592 309 N HN 0.109 nan 8.380 nan 0.000 0.480 310 H N 2.117 121.198 119.070 0.019 0.000 2.761 310 H HA 0.448 5.005 4.556 0.002 0.000 0.284 310 H C -1.057 174.293 175.328 0.036 0.000 1.105 310 H CA 0.136 56.203 56.048 0.031 0.000 1.352 310 H CB 0.045 29.822 29.762 0.026 0.000 1.423 310 H HN 0.462 nan 8.280 nan 0.000 0.464 311 I N 6.012 126.524 120.570 -0.097 0.000 2.499 311 I HA 0.340 4.511 4.170 0.002 0.000 0.288 311 I C -0.369 175.701 176.117 -0.079 0.000 1.048 311 I CA -0.793 60.494 61.300 -0.021 0.000 1.062 311 I CB 1.699 39.711 38.000 0.019 0.000 1.238 311 I HN 0.351 nan 8.210 nan 0.000 0.426 312 R N 5.795 126.268 120.500 -0.045 0.000 2.854 312 R HA 0.733 5.074 4.340 0.002 0.000 0.271 312 R C -1.187 175.094 176.300 -0.032 0.000 0.994 312 R CA -1.014 55.073 56.100 -0.022 0.000 0.945 312 R CB 2.316 32.629 30.300 0.021 0.000 1.194 312 R HN 0.513 nan 8.270 nan 0.000 0.476 313 L N 0.890 122.105 121.223 -0.013 0.000 2.334 313 L HA 0.787 5.128 4.340 0.002 0.000 0.276 313 L C -0.039 176.845 176.870 0.022 0.000 1.014 313 L CA -1.031 53.800 54.840 -0.015 0.000 0.815 313 L CB 1.896 43.948 42.059 -0.012 0.000 1.268 313 L HN 0.601 nan 8.230 nan 0.000 0.428 314 A N 2.565 125.404 122.820 0.031 0.000 2.414 314 A HA 0.772 5.093 4.320 0.002 0.000 0.306 314 A C -0.948 176.665 177.584 0.048 0.000 1.054 314 A CA -0.512 51.552 52.037 0.044 0.000 0.724 314 A CB 1.923 20.957 19.000 0.056 0.000 1.267 314 A HN 0.375 nan 8.150 nan 0.000 0.418 315 V N 3.319 123.259 119.914 0.043 0.000 2.370 315 V HA 0.189 4.310 4.120 0.002 0.000 0.279 315 V C 1.116 177.245 176.094 0.058 0.000 1.029 315 V CA -0.218 62.108 62.300 0.043 0.000 0.870 315 V CB 1.120 32.956 31.823 0.022 0.000 0.984 315 V HN 0.771 nan 8.190 nan 0.000 0.451 316 V N 4.423 124.383 119.914 0.077 0.000 2.283 316 V HA 0.004 4.125 4.120 0.002 0.000 0.243 316 V C 0.698 176.843 176.094 0.085 0.000 1.039 316 V CA 1.876 64.238 62.300 0.103 0.000 1.016 316 V CB -0.532 31.390 31.823 0.164 0.000 0.650 316 V HN 1.049 nan 8.190 nan 0.000 0.449 317 K N -1.975 118.462 120.400 0.062 0.000 2.672 317 K HA 0.575 4.896 4.320 0.002 0.000 0.295 317 K C -1.922 174.694 176.600 0.027 0.000 1.042 317 K CA -0.820 55.496 56.287 0.048 0.000 0.869 317 K CB 2.056 34.597 32.500 0.068 0.000 1.541 317 K HN -0.231 nan 8.250 nan 0.000 0.396 318 V N 1.519 121.448 119.914 0.025 0.000 2.417 318 V HA 0.474 4.595 4.120 0.002 0.000 0.291 318 V C -0.872 175.241 176.094 0.033 0.000 1.024 318 V CA -0.776 61.533 62.300 0.015 0.000 0.861 318 V CB 1.492 33.307 31.823 -0.013 0.000 0.985 318 V HN 0.540 nan 8.190 nan 0.000 0.436 319 V N 5.611 125.553 119.914 0.046 0.000 2.495 319 V HA 0.506 4.627 4.120 0.002 0.000 0.298 319 V C -0.270 175.846 176.094 0.036 0.000 1.031 319 V CA -0.574 61.766 62.300 0.067 0.000 0.871 319 V CB 2.159 34.065 31.823 0.138 0.000 0.988 319 V HN 0.615 nan 8.190 nan 0.000 0.432 320 V N 6.489 126.421 119.914 0.031 0.000 2.417 320 V HA 0.492 4.613 4.120 0.002 0.000 0.291 320 V C -0.057 176.043 176.094 0.009 0.000 1.024 320 V CA -0.481 61.825 62.300 0.009 0.000 0.861 320 V CB 1.490 33.322 31.823 0.014 0.000 0.985 320 V HN 0.630 nan 8.190 nan 0.000 0.436 321 L N 3.730 124.936 121.223 -0.029 0.000 2.375 321 L HA 0.915 5.256 4.340 0.002 0.000 0.268 321 L C 1.264 178.125 176.870 -0.015 0.000 1.058 321 L CA 0.373 55.193 54.840 -0.033 0.000 0.803 321 L CB 1.255 43.240 42.059 -0.124 0.000 1.212 321 L HN 0.849 nan 8.230 nan 0.000 0.451 322 G N -0.409 108.393 108.800 0.003 0.000 3.898 322 G HA2 -0.204 3.757 3.960 0.002 0.000 0.196 322 G HA3 -0.204 3.757 3.960 0.002 0.000 0.196 322 G C 0.374 175.287 174.900 0.020 0.000 1.322 322 G CA 0.586 45.689 45.100 0.005 0.000 0.942 322 G HN 0.671 nan 8.290 nan 0.000 0.400 323 D N 1.133 121.550 120.400 0.028 0.000 2.143 323 D HA 0.373 5.014 4.640 0.002 0.000 0.230 323 D C 1.437 177.759 176.300 0.036 0.000 1.058 323 D CA 3.414 57.432 54.000 0.030 0.000 0.947 323 D CB -1.023 39.797 40.800 0.033 0.000 1.269 323 D HN 1.453 nan 8.370 nan 0.000 0.498 324 K N -1.302 119.126 120.400 0.047 0.000 2.276 324 K HA 0.526 4.847 4.320 0.002 0.000 0.283 324 K C 1.151 177.791 176.600 0.066 0.000 1.044 324 K CA 1.576 57.894 56.287 0.052 0.000 0.944 324 K CB -0.414 32.118 32.500 0.053 0.000 1.012 324 K HN 1.624 nan 8.250 nan 0.000 0.472 325 D N -0.152 120.284 120.400 0.061 0.000 2.332 325 D HA -0.228 4.413 4.640 0.002 0.000 0.166 325 D C 1.874 178.216 176.300 0.070 0.000 1.574 325 D CA 4.177 58.221 54.000 0.073 0.000 1.598 325 D CB -2.276 38.585 40.800 0.100 0.000 1.354 325 D HN 2.373 nan 8.370 nan 0.000 0.481 326 K N -2.376 118.062 120.400 0.062 0.000 3.870 326 K HA -0.024 4.297 4.320 0.002 0.000 0.370 326 K C 1.978 178.611 176.600 0.055 0.000 0.607 326 K CA 3.315 59.628 56.287 0.042 0.000 1.617 326 K CB -2.735 29.780 32.500 0.025 0.000 1.221 326 K HN 2.659 nan 8.250 nan 0.000 0.485 327 S N -3.070 112.695 115.700 0.107 0.000 1.929 327 S HA -0.151 4.320 4.470 0.002 0.000 0.234 327 S C 0.169 174.890 174.600 0.201 0.000 1.022 327 S CA 2.352 60.678 58.200 0.210 0.000 1.520 327 S CB -1.410 61.979 63.200 0.316 0.000 1.942 327 S HN 2.380 nan 8.310 nan 0.000 0.555 328 L N 2.626 123.864 121.223 0.025 0.000 2.431 328 L HA 0.662 5.003 4.340 0.002 0.000 0.266 328 L C -1.073 175.780 176.870 -0.029 0.000 0.978 328 L CA -0.359 54.448 54.840 -0.054 0.000 0.822 328 L CB 1.878 43.697 42.059 -0.400 0.000 1.310 328 L HN 0.150 nan 8.230 nan 0.000 0.409 329 E N 4.448 124.659 120.200 0.017 0.000 2.052 329 E HA 0.310 4.661 4.350 0.002 0.000 0.283 329 E C -1.011 175.583 176.600 -0.010 0.000 1.071 329 E CA -0.136 56.271 56.400 0.012 0.000 0.851 329 E CB 1.399 31.121 29.700 0.037 0.000 1.066 329 E HN 0.402 nan 8.360 nan 0.000 0.396 330 V N 2.903 122.795 119.914 -0.037 0.000 2.398 330 V HA 0.386 4.507 4.120 0.002 0.000 0.286 330 V C 0.396 176.468 176.094 -0.035 0.000 1.026 330 V CA -0.464 61.804 62.300 -0.053 0.000 0.868 330 V CB 1.437 33.205 31.823 -0.090 0.000 0.982 330 V HN 0.708 nan 8.190 nan 0.000 0.443 331 S N 3.677 119.359 115.700 -0.030 0.000 2.720 331 S HA 0.530 5.001 4.470 0.002 0.000 0.287 331 S C 0.201 174.785 174.600 -0.027 0.000 1.168 331 S CA -0.937 57.249 58.200 -0.024 0.000 0.832 331 S CB 1.965 65.156 63.200 -0.015 0.000 1.166 331 S HN 0.504 nan 8.310 nan 0.000 0.493 332 K N 0.373 120.759 120.400 -0.023 0.000 2.486 332 K HA 0.109 4.430 4.320 0.002 0.000 0.194 332 K C 0.272 176.855 176.600 -0.029 0.000 1.033 332 K CA 0.130 56.403 56.287 -0.023 0.000 1.004 332 K CB -0.233 32.256 32.500 -0.019 0.000 0.798 332 K HN 0.468 nan 8.250 nan 0.000 0.495 333 N N 1.304 119.985 118.700 -0.032 0.000 2.415 333 N HA 0.052 4.793 4.740 0.002 0.000 0.250 333 N C 0.456 175.940 175.510 -0.043 0.000 1.127 333 N CA -0.000 53.022 53.050 -0.047 0.000 0.945 333 N CB 1.262 39.721 38.487 -0.046 0.000 1.196 333 N HN 0.062 nan 8.380 nan 0.000 0.499 334 A N 4.327 127.119 122.820 -0.047 0.000 1.902 334 A HA -0.101 4.220 4.320 0.002 0.000 0.217 334 A C 2.088 179.662 177.584 -0.016 0.000 1.181 334 A CA 1.845 53.866 52.037 -0.028 0.000 0.623 334 A CB -0.699 18.291 19.000 -0.016 0.000 0.818 334 A HN 0.721 nan 8.150 nan 0.000 0.443 335 A N -1.076 121.719 122.820 -0.041 0.000 1.898 335 A HA -0.060 4.261 4.320 0.002 0.000 0.216 335 A C 2.307 179.901 177.584 0.017 0.000 1.181 335 A CA 2.242 54.276 52.037 -0.006 0.000 0.620 335 A CB -1.206 17.776 19.000 -0.030 0.000 0.819 335 A HN 0.429 nan 8.150 nan 0.000 0.442 336 T N -0.376 114.178 114.554 -0.001 0.000 2.821 336 T HA -0.089 4.262 4.350 0.002 0.000 0.267 336 T C 1.975 176.699 174.700 0.039 0.000 1.046 336 T CA 1.802 63.915 62.100 0.022 0.000 1.139 336 T CB -0.473 68.401 68.868 0.010 0.000 0.871 336 T HN 0.520 nan 8.240 nan 0.000 0.454 337 T N 2.397 116.967 114.554 0.026 0.000 2.746 337 T HA -0.020 4.331 4.350 0.002 0.000 0.267 337 T C 1.881 176.636 174.700 0.091 0.000 1.039 337 T CA 0.735 62.858 62.100 0.037 0.000 1.142 337 T CB -0.423 68.440 68.868 -0.007 0.000 0.866 337 T HN 0.115 nan 8.240 nan 0.000 0.444 338 L N 1.558 122.831 121.223 0.083 0.000 2.017 338 L HA -0.004 4.337 4.340 0.002 0.000 0.208 338 L C 2.367 179.325 176.870 0.146 0.000 1.073 338 L CA 1.884 56.804 54.840 0.134 0.000 0.745 338 L CB -0.559 41.555 42.059 0.091 0.000 0.894 338 L HN 0.078 nan 8.230 nan 0.000 0.432 339 K N -0.707 119.753 120.400 0.101 0.000 2.032 339 K HA -0.225 4.096 4.320 0.002 0.000 0.209 339 K C 1.900 178.569 176.600 0.114 0.000 1.048 339 K CA 1.875 58.215 56.287 0.089 0.000 0.927 339 K CB -0.146 32.395 32.500 0.068 0.000 0.712 339 K HN 0.427 nan 8.250 nan 0.000 0.441 340 N N 0.228 119.006 118.700 0.130 0.000 2.142 340 N HA -0.148 4.593 4.740 0.002 0.000 0.186 340 N C 1.620 177.273 175.510 0.238 0.000 1.023 340 N CA 0.947 54.092 53.050 0.158 0.000 0.852 340 N CB -0.443 38.120 38.487 0.127 0.000 0.998 340 N HN 0.177 nan 8.380 nan 0.000 0.424 341 F N 1.844 121.845 119.950 0.085 0.000 2.134 341 F HA -0.143 4.385 4.527 0.001 0.000 0.299 341 F C 2.238 178.166 175.800 0.215 0.000 1.097 341 F CA 0.780 58.846 58.000 0.110 0.000 1.264 341 F CB -0.601 38.404 39.000 0.008 0.000 1.001 341 F HN -0.000 nan 8.300 nan 0.000 0.479 342 c N 0.835 119.448 118.600 0.021 0.000 2.413 342 c HA -0.200 4.371 4.570 0.002 0.000 0.276 342 c C 2.802 176.897 174.090 0.008 0.000 1.248 342 c CA 1.548 57.844 56.329 -0.055 0.000 1.742 342 c CB -1.255 41.271 42.510 0.026 0.000 2.017 342 c HN 0.538 nan 8.230 nan 0.000 0.481 343 K N -0.672 119.781 120.400 0.088 0.000 2.001 343 K HA -0.218 4.103 4.320 0.002 0.000 0.208 343 K C 2.042 178.748 176.600 0.177 0.000 1.048 343 K CA 1.759 58.124 56.287 0.131 0.000 0.932 343 K CB -0.414 32.166 32.500 0.132 0.000 0.715 343 K HN 0.641 nan 8.250 nan 0.000 0.437 344 W N 2.359 123.673 121.300 0.025 0.000 2.317 344 W HA -0.334 4.327 4.660 0.002 0.000 0.318 344 W C 2.229 178.815 176.519 0.111 0.000 1.227 344 W CA 2.652 60.057 57.345 0.099 0.000 1.269 344 W CB -0.247 29.283 29.460 0.116 0.000 1.155 344 W HN 0.362 nan 8.180 nan 0.000 0.484 345 Q N -1.510 118.410 119.800 0.200 0.000 2.167 345 Q HA -0.264 4.077 4.340 0.002 0.000 0.202 345 Q C 2.186 178.262 176.000 0.128 0.000 0.970 345 Q CA 2.252 58.116 55.803 0.102 0.000 0.855 345 Q CB -1.514 27.108 28.738 -0.192 0.000 0.911 345 Q HN 0.602 nan 8.270 nan 0.000 0.438 346 H N 0.519 119.575 119.070 -0.024 0.000 2.357 346 H HA -0.033 4.524 4.556 0.002 0.000 0.301 346 H C 1.705 176.963 175.328 -0.117 0.000 1.082 346 H CA 1.591 57.605 56.048 -0.058 0.000 1.342 346 H CB 0.289 30.022 29.762 -0.048 0.000 1.389 346 H HN 0.472 nan 8.280 nan 0.000 0.511 347 Q N -0.474 119.199 119.800 -0.213 0.000 2.234 347 Q HA -0.169 4.172 4.340 0.002 0.000 0.206 347 Q C 1.303 176.986 176.000 -0.529 0.000 0.980 347 Q CA 1.515 57.085 55.803 -0.388 0.000 0.869 347 Q CB 0.042 28.561 28.738 -0.364 0.000 0.912 347 Q HN 0.678 nan 8.270 nan 0.000 0.436 348 H N -1.094 117.735 119.070 -0.402 0.000 2.575 348 H HA 0.127 4.684 4.556 0.001 0.000 0.267 348 H C 0.058 175.250 175.328 -0.227 0.000 0.966 348 H CA -0.345 55.485 56.048 -0.362 0.000 1.165 348 H CB 0.335 29.752 29.762 -0.574 0.000 1.433 348 H HN 0.031 nan 8.280 nan 0.000 0.544 349 N N 1.362 119.931 118.700 -0.219 0.000 2.503 349 N HA 0.002 4.743 4.740 0.002 0.000 0.267 349 N C -0.566 174.714 175.510 -0.384 0.000 1.214 349 N CA -0.118 52.636 53.050 -0.495 0.000 0.959 349 N CB 0.737 38.809 38.487 -0.693 0.000 1.142 349 N HN 0.088 nan 8.380 nan 0.000 0.455 350 Q N 2.407 121.972 119.800 -0.393 0.000 2.398 350 Q HA 0.328 4.669 4.340 0.002 0.000 0.251 350 Q C -0.436 175.556 176.000 -0.013 0.000 0.999 350 Q CA -0.365 55.251 55.803 -0.312 0.000 0.874 350 Q CB 0.657 28.997 28.738 -0.663 0.000 1.215 350 Q HN 0.488 nan 8.270 nan 0.000 0.470 351 L N 0.880 122.076 121.223 -0.044 0.000 2.380 351 L HA 0.626 4.967 4.340 0.002 0.000 0.273 351 L C 0.786 177.590 176.870 -0.110 0.000 1.138 351 L CA -0.282 54.554 54.840 -0.007 0.000 0.832 351 L CB 0.616 42.659 42.059 -0.026 0.000 1.124 351 L HN 0.775 nan 8.230 nan 0.000 0.454 352 G N 1.822 110.467 108.800 -0.259 0.000 2.992 352 G HA2 -0.153 3.808 3.960 0.002 0.000 0.677 352 G HA3 -0.153 3.808 3.960 0.002 0.000 0.677 352 G C -0.015 174.645 174.900 -0.400 0.000 1.191 352 G CA -0.620 44.351 45.100 -0.216 0.000 1.178 352 G HN 0.722 nan 8.290 nan 0.000 0.506 353 D N 1.122 121.223 120.400 -0.499 0.000 2.350 353 D HA -0.074 4.567 4.640 0.002 0.000 0.216 353 D C 2.009 178.242 176.300 -0.111 0.000 0.968 353 D CA 1.271 55.002 54.000 -0.449 0.000 0.894 353 D CB 0.235 40.880 40.800 -0.258 0.000 0.909 353 D HN 0.618 nan 8.370 nan 0.000 0.520 354 D N -1.475 118.882 120.400 -0.072 0.000 2.347 354 D HA -0.148 4.493 4.640 0.002 0.000 0.215 354 D C 0.963 177.284 176.300 0.034 0.000 0.976 354 D CA 0.149 54.143 54.000 -0.011 0.000 0.884 354 D CB -0.802 39.984 40.800 -0.025 0.000 0.915 354 D HN 0.249 nan 8.370 nan 0.000 0.526 355 H N 1.594 120.650 119.070 -0.023 0.000 2.803 355 H HA 0.068 4.625 4.556 0.002 0.000 0.330 355 H C 0.616 175.979 175.328 0.058 0.000 1.057 355 H CA 0.442 56.500 56.048 0.016 0.000 1.458 355 H CB 1.043 30.816 29.762 0.017 0.000 1.470 355 H HN 0.037 nan 8.280 nan 0.000 0.560 356 E N 2.746 122.983 120.200 0.060 0.000 2.209 356 E HA -0.157 4.194 4.350 0.002 0.000 0.196 356 E C 0.858 177.620 176.600 0.271 0.000 0.993 356 E CA 1.003 57.480 56.400 0.130 0.000 0.819 356 E CB 0.349 30.066 29.700 0.029 0.000 0.745 356 E HN 0.624 nan 8.360 nan 0.000 0.477 357 E N 0.095 120.604 120.200 0.514 0.000 2.474 357 E HA -0.002 4.349 4.350 0.002 0.000 0.195 357 E C -0.296 176.412 176.600 0.180 0.000 1.039 357 E CA 0.016 56.605 56.400 0.315 0.000 0.881 357 E CB 0.089 29.943 29.700 0.257 0.000 0.970 357 E HN 0.304 nan 8.360 nan 0.000 0.486 358 H N 0.782 119.894 119.070 0.070 0.000 2.803 358 H HA 0.080 4.637 4.556 0.002 0.000 0.330 358 H C -0.712 174.616 175.328 -0.000 0.000 1.057 358 H CA -0.126 55.851 56.048 -0.118 0.000 1.458 358 H CB 0.071 29.792 29.762 -0.068 0.000 1.470 358 H HN -0.099 nan 8.280 nan 0.000 0.560 359 Y N 1.687 121.701 120.300 -0.477 0.000 2.487 359 Y HA 0.329 4.880 4.550 0.002 0.000 0.337 359 Y C 0.353 176.020 175.900 -0.387 0.000 1.076 359 Y CA -1.252 56.687 58.100 -0.268 0.000 1.115 359 Y CB 1.011 39.405 38.460 -0.110 0.000 1.235 359 Y HN 0.502 nan 8.280 nan 0.000 0.468 360 D N 1.302 121.745 120.400 0.071 0.000 2.305 360 D HA 0.272 4.913 4.640 0.002 0.000 0.206 360 D C 0.116 176.493 176.300 0.127 0.000 0.974 360 D CA 0.955 55.015 54.000 0.100 0.000 0.871 360 D CB 0.509 41.388 40.800 0.132 0.000 0.947 360 D HN 0.647 nan 8.370 nan 0.000 0.516 361 A N -0.079 122.845 122.820 0.174 0.000 2.574 361 A HA 0.712 5.033 4.320 0.002 0.000 0.297 361 A C -1.565 176.112 177.584 0.155 0.000 1.062 361 A CA -0.440 51.691 52.037 0.156 0.000 0.686 361 A CB 1.838 20.897 19.000 0.099 0.000 1.285 361 A HN 0.030 nan 8.150 nan 0.000 0.403 362 A N 1.608 124.517 122.820 0.148 0.000 2.371 362 A HA 0.781 5.102 4.320 0.002 0.000 0.311 362 A C -1.011 176.758 177.584 0.308 0.000 1.068 362 A CA -0.416 51.702 52.037 0.135 0.000 0.744 362 A CB 0.772 19.802 19.000 0.048 0.000 1.239 362 A HN 0.789 nan 8.150 nan 0.000 0.435 363 I N 2.746 123.458 120.570 0.236 0.000 2.466 363 I HA 0.359 4.530 4.170 0.002 0.000 0.289 363 I C -0.839 175.113 176.117 -0.276 0.000 1.026 363 I CA -0.550 60.742 61.300 -0.013 0.000 1.078 363 I CB 1.268 39.187 38.000 -0.136 0.000 1.249 363 I HN 0.619 nan 8.210 nan 0.000 0.429 364 L N 6.897 127.658 121.223 -0.770 0.000 2.295 364 L HA 0.614 4.955 4.340 0.002 0.000 0.285 364 L C -1.347 175.089 176.870 -0.723 0.000 1.035 364 L CA 0.202 54.462 54.840 -0.967 0.000 0.806 364 L CB 0.915 41.955 42.059 -1.698 0.000 1.214 364 L HN 0.242 nan 8.230 nan 0.000 0.426 365 F N 3.153 122.933 119.950 -0.284 0.000 2.458 365 F HA 0.690 5.218 4.527 0.002 0.000 0.336 365 F C 0.501 176.219 175.800 -0.136 0.000 1.114 365 F CA -0.406 57.500 58.000 -0.157 0.000 0.987 365 F CB 2.149 41.091 39.000 -0.096 0.000 1.130 365 F HN 0.498 nan 8.300 nan 0.000 0.458 366 T N 1.815 116.408 114.554 0.065 0.000 2.900 366 T HA 0.382 4.733 4.350 0.002 0.000 0.303 366 T C 0.567 175.305 174.700 0.064 0.000 1.142 366 T CA -0.662 61.456 62.100 0.029 0.000 1.007 366 T CB 1.399 70.238 68.868 -0.048 0.000 1.156 366 T HN 0.720 nan 8.240 nan 0.000 0.490 367 R N 0.990 121.521 120.500 0.051 0.000 2.297 367 R HA 0.163 4.504 4.340 0.002 0.000 0.197 367 R C 0.222 176.531 176.300 0.015 0.000 0.943 367 R CA -0.076 56.050 56.100 0.044 0.000 1.038 367 R CB 0.254 30.571 30.300 0.028 0.000 0.957 367 R HN 0.566 nan 8.270 nan 0.000 0.484 368 E N 1.997 122.197 120.200 0.001 0.000 2.452 368 E HA -0.088 4.263 4.350 0.002 0.000 0.261 368 E C -0.448 176.149 176.600 -0.005 0.000 0.987 368 E CA 0.264 56.658 56.400 -0.009 0.000 0.926 368 E CB 0.484 30.172 29.700 -0.021 0.000 0.934 368 E HN -0.006 nan 8.360 nan 0.000 0.452 369 D N 3.538 123.935 120.400 -0.005 0.000 2.346 369 D HA 0.019 4.660 4.640 0.002 0.000 0.267 369 D C -0.355 175.941 176.300 -0.006 0.000 1.320 369 D CA 0.015 54.014 54.000 -0.001 0.000 0.951 369 D CB -0.137 40.662 40.800 -0.001 0.000 1.079 369 D HN 0.247 nan 8.370 nan 0.000 0.509 370 L N 3.426 124.646 121.223 -0.006 0.000 2.416 370 L HA 0.238 4.579 4.340 0.002 0.000 0.272 370 L C -0.070 176.796 176.870 -0.007 0.000 1.161 370 L CA -0.558 54.275 54.840 -0.012 0.000 0.845 370 L CB 0.868 42.919 42.059 -0.014 0.000 1.119 370 L HN 0.423 nan 8.230 nan 0.000 0.464 371 c N 2.848 121.439 118.600 -0.015 0.000 2.369 371 c HA 0.685 5.256 4.570 0.002 0.000 0.322 371 c C 0.869 174.941 174.090 -0.029 0.000 1.258 371 c CA -0.800 55.522 56.329 -0.013 0.000 1.487 371 c CB 0.605 43.103 42.510 -0.019 0.000 2.165 371 c HN 0.970 nan 8.230 nan 0.000 0.483 372 G N 0.627 109.427 108.800 0.001 0.000 2.583 372 G HA2 0.286 4.247 3.960 0.002 0.000 0.280 372 G HA3 0.286 4.247 3.960 0.002 0.000 0.280 372 G C 0.754 175.648 174.900 -0.010 0.000 1.376 372 G CA -0.163 44.936 45.100 -0.000 0.000 1.043 372 G HN 0.858 nan 8.290 nan 0.000 0.538 373 H N -0.992 118.143 119.070 0.108 0.000 2.489 373 H HA -0.053 4.504 4.556 0.001 0.000 0.293 373 H C 1.939 177.248 175.328 -0.031 0.000 1.066 373 H CA 1.538 57.612 56.048 0.044 0.000 1.305 373 H CB 0.281 30.066 29.762 0.038 0.000 1.386 373 H HN 0.523 nan 8.280 nan 0.000 0.551 374 H N -0.501 118.637 119.070 0.113 0.000 2.406 374 H HA 0.105 4.662 4.556 0.002 0.000 0.304 374 H C 1.032 176.384 175.328 0.040 0.000 1.042 374 H CA 0.909 57.000 56.048 0.072 0.000 1.360 374 H CB 0.879 30.681 29.762 0.067 0.000 1.448 374 H HN 0.280 nan 8.280 nan 0.000 0.553 375 S N -1.233 114.557 115.700 0.150 0.000 2.669 375 S HA 0.094 4.564 4.470 0.002 0.000 0.266 375 S C -0.041 174.588 174.600 0.048 0.000 1.149 375 S CA -0.557 57.689 58.200 0.076 0.000 0.842 375 S CB 0.897 64.139 63.200 0.071 0.000 1.160 375 S HN 0.228 nan 8.310 nan 0.000 0.487 376 c N 1.148 119.765 118.600 0.028 0.000 2.673 376 c HA 0.339 4.910 4.570 0.002 0.000 0.274 376 c C 1.534 175.633 174.090 0.015 0.000 1.276 376 c CA -0.090 56.249 56.329 0.016 0.000 1.701 376 c CB -1.715 40.800 42.510 0.008 0.000 1.836 376 c HN 0.803 nan 8.230 nan 0.000 0.596 377 D N 1.218 121.629 120.400 0.018 0.000 2.218 377 D HA -0.058 4.583 4.640 0.002 0.000 0.204 377 D C 1.114 177.414 176.300 0.000 0.000 0.976 377 D CA 1.006 55.011 54.000 0.008 0.000 0.853 377 D CB -0.290 40.512 40.800 0.002 0.000 0.939 377 D HN 0.378 nan 8.370 nan 0.000 0.481 378 T N 0.590 115.147 114.554 0.006 0.000 2.946 378 T HA 0.081 4.432 4.350 0.002 0.000 0.311 378 T C 1.453 176.154 174.700 0.002 0.000 1.063 378 T CA 0.165 62.265 62.100 0.000 0.000 1.139 378 T CB 0.919 69.799 68.868 0.020 0.000 0.994 378 T HN 0.009 nan 8.240 nan 0.000 0.547 379 L N 1.530 122.750 121.223 -0.006 0.000 2.766 379 L HA 0.429 4.770 4.340 0.002 0.000 0.242 379 L C 1.104 177.976 176.870 0.004 0.000 1.136 379 L CA -0.244 54.601 54.840 0.007 0.000 0.933 379 L CB 0.348 42.417 42.059 0.017 0.000 1.241 379 L HN 0.826 nan 8.230 nan 0.000 0.522 380 G N 0.159 108.966 108.800 0.011 0.000 2.489 380 G HA2 0.523 4.484 3.960 0.002 0.000 0.291 380 G HA3 0.523 4.484 3.960 0.002 0.000 0.291 380 G C -1.910 173.031 174.900 0.069 0.000 1.487 380 G CA -0.429 44.685 45.100 0.024 0.000 0.795 380 G HN -0.162 nan 8.290 nan 0.000 0.513 381 M N 0.347 119.987 119.600 0.068 0.000 2.465 381 M HA 0.737 5.218 4.480 0.002 0.000 0.284 381 M C -1.380 174.972 176.300 0.086 0.000 1.212 381 M CA -0.577 54.774 55.300 0.085 0.000 0.910 381 M CB 2.263 34.894 32.600 0.052 0.000 1.725 381 M HN 1.666 nan 8.290 nan 0.000 0.477 382 A N 2.294 125.160 122.820 0.078 0.000 2.604 382 A HA 0.620 4.941 4.320 0.002 0.000 0.295 382 A C -1.688 175.889 177.584 -0.011 0.000 1.067 382 A CA -0.827 51.251 52.037 0.069 0.000 0.683 382 A CB 1.385 20.463 19.000 0.131 0.000 1.281 382 A HN 0.751 nan 8.150 nan 0.000 0.407 383 D N 0.138 120.539 120.400 0.002 0.000 2.361 383 D HA 0.358 4.998 4.640 0.002 0.000 0.239 383 D C -0.194 176.073 176.300 -0.054 0.000 1.200 383 D CA 0.455 54.432 54.000 -0.038 0.000 0.915 383 D CB 1.164 41.958 40.800 -0.010 0.000 1.170 383 D HN 0.217 nan 8.370 nan 0.000 0.444 384 V N 0.576 120.435 119.914 -0.092 0.000 2.347 384 V HA 0.499 4.620 4.120 0.002 0.000 0.280 384 V C 1.085 177.146 176.094 -0.056 0.000 1.021 384 V CA 0.056 62.299 62.300 -0.096 0.000 0.847 384 V CB 0.817 32.538 31.823 -0.169 0.000 0.990 384 V HN 0.886 nan 8.190 nan 0.000 0.444 385 G N 4.092 112.869 108.800 -0.039 0.000 2.141 385 G HA2 -0.248 3.713 3.960 0.002 0.000 0.242 385 G HA3 -0.248 3.713 3.960 0.002 0.000 0.242 385 G C 0.535 175.557 174.900 0.204 0.000 0.982 385 G CA 0.343 45.501 45.100 0.096 0.000 0.662 385 G HN 1.032 nan 8.290 nan 0.000 0.527 386 T N -1.560 113.057 114.554 0.104 0.000 3.223 386 T HA 0.483 4.834 4.350 0.002 0.000 0.259 386 T C 1.943 176.713 174.700 0.116 0.000 1.015 386 T CA 0.423 62.575 62.100 0.087 0.000 0.908 386 T CB 0.355 69.242 68.868 0.031 0.000 1.054 386 T HN 0.400 nan 8.240 nan 0.000 0.567 387 I N 0.243 120.920 120.570 0.179 0.000 2.530 387 I HA -0.117 4.054 4.170 0.002 0.000 0.257 387 I C 1.114 177.318 176.117 0.146 0.000 1.179 387 I CA 0.966 62.359 61.300 0.155 0.000 1.440 387 I CB 0.095 38.194 38.000 0.166 0.000 1.087 387 I HN 0.399 nan 8.210 nan 0.000 0.440 388 c N 0.214 118.904 118.600 0.149 0.000 2.778 388 c HA 0.297 4.868 4.570 0.002 0.000 0.294 388 c C 0.812 174.950 174.090 0.081 0.000 1.331 388 c CA -0.365 56.031 56.329 0.111 0.000 1.741 388 c CB -1.149 41.417 42.510 0.095 0.000 2.106 388 c HN 0.260 nan 8.230 nan 0.000 0.603 389 S N 2.436 118.176 115.700 0.066 0.000 2.488 389 S HA 0.222 4.693 4.470 0.002 0.000 0.310 389 S C -1.691 172.918 174.600 0.016 0.000 1.093 389 S CA -0.455 57.762 58.200 0.029 0.000 1.129 389 S CB 1.062 64.264 63.200 0.004 0.000 0.989 389 S HN 0.244 nan 8.310 nan 0.000 0.479 390 P HA -0.159 nan 4.420 nan 0.000 0.217 390 P C 1.203 178.481 177.300 -0.038 0.000 1.148 390 P CA 1.054 64.191 63.100 0.062 0.000 0.828 390 P CB 0.237 32.032 31.700 0.159 0.000 0.783 391 E N -0.965 119.062 120.200 -0.288 0.000 2.204 391 E HA -0.146 4.205 4.350 0.002 0.000 0.195 391 E C 1.097 177.588 176.600 -0.182 0.000 0.990 391 E CA 0.786 56.883 56.400 -0.505 0.000 0.821 391 E CB 0.035 29.432 29.700 -0.505 0.000 0.750 391 E HN 0.148 nan 8.360 nan 0.000 0.477 392 R N -0.362 120.086 120.500 -0.086 0.000 2.600 392 R HA 0.152 4.493 4.340 0.002 0.000 0.392 392 R C 0.007 176.317 176.300 0.017 0.000 1.032 392 R CA 0.017 56.100 56.100 -0.028 0.000 1.139 392 R CB 0.891 31.174 30.300 -0.029 0.000 1.400 392 R HN -0.164 nan 8.270 nan 0.000 0.566 393 S N 1.488 117.209 115.700 0.036 0.000 3.170 393 S HA 0.322 4.793 4.470 0.002 0.000 0.257 393 S C -0.148 174.507 174.600 0.091 0.000 1.284 393 S CA -0.433 57.810 58.200 0.071 0.000 0.973 393 S CB -0.690 62.563 63.200 0.088 0.000 1.330 393 S HN 0.401 nan 8.310 nan 0.000 0.493 394 c N 1.485 120.144 118.600 0.099 0.000 3.239 394 c HA 0.993 5.564 4.570 0.002 0.000 0.329 394 c C -0.373 173.824 174.090 0.178 0.000 1.252 394 c CA -0.981 55.444 56.329 0.159 0.000 1.323 394 c CB 0.655 43.228 42.510 0.105 0.000 1.663 394 c HN 0.802 nan 8.230 nan 0.000 0.487 395 A N 0.655 123.610 122.820 0.226 0.000 2.572 395 A HA 0.961 5.282 4.320 0.002 0.000 0.295 395 A C -0.790 176.793 177.584 -0.001 0.000 1.072 395 A CA -0.146 51.955 52.037 0.107 0.000 0.691 395 A CB 1.352 20.384 19.000 0.054 0.000 1.291 395 A HN 2.460 nan 8.150 nan 0.000 0.404 396 V N -0.464 119.406 119.914 -0.072 0.000 2.604 396 V HA 0.866 4.987 4.120 0.002 0.000 0.305 396 V C -0.863 175.108 176.094 -0.205 0.000 1.043 396 V CA -0.766 61.403 62.300 -0.219 0.000 0.888 396 V CB 1.494 33.224 31.823 -0.154 0.000 0.995 396 V HN 0.669 nan 8.190 nan 0.000 0.429 397 I N 2.791 123.172 120.570 -0.315 0.000 2.499 397 I HA 0.488 4.659 4.170 0.002 0.000 0.288 397 I C -0.074 175.978 176.117 -0.107 0.000 1.048 397 I CA -0.307 60.851 61.300 -0.237 0.000 1.062 397 I CB 1.903 39.626 38.000 -0.461 0.000 1.238 397 I HN 0.970 nan 8.210 nan 0.000 0.426 398 E N 4.499 124.687 120.200 -0.020 0.000 2.180 398 E HA 0.056 4.407 4.350 0.002 0.000 0.283 398 E C -0.655 176.005 176.600 0.100 0.000 1.061 398 E CA -0.401 56.019 56.400 0.033 0.000 0.861 398 E CB 0.799 30.515 29.700 0.026 0.000 1.056 398 E HN 0.481 nan 8.360 nan 0.000 0.407 399 D N 4.243 124.737 120.400 0.156 0.000 2.359 399 D HA -0.054 4.587 4.640 0.002 0.000 0.250 399 D C 0.424 176.810 176.300 0.143 0.000 1.264 399 D CA -0.203 53.926 54.000 0.215 0.000 0.911 399 D CB 0.631 41.613 40.800 0.304 0.000 1.056 399 D HN 0.492 nan 8.370 nan 0.000 0.499 400 D N 2.780 123.248 120.400 0.114 0.000 2.340 400 D HA 0.051 4.692 4.640 0.002 0.000 0.220 400 D C 1.401 177.716 176.300 0.025 0.000 1.039 400 D CA 0.462 54.498 54.000 0.060 0.000 0.866 400 D CB -0.085 40.755 40.800 0.066 0.000 0.913 400 D HN 0.588 nan 8.370 nan 0.000 0.523 401 G N 0.360 109.210 108.800 0.083 0.000 2.184 401 G HA2 -0.300 3.661 3.960 0.002 0.000 0.264 401 G HA3 -0.300 3.661 3.960 0.002 0.000 0.264 401 G C 0.576 175.472 174.900 -0.007 0.000 0.975 401 G CA 0.668 45.814 45.100 0.077 0.000 0.642 401 G HN 0.422 nan 8.290 nan 0.000 0.536 402 L N -1.712 119.437 121.223 -0.123 0.000 2.678 402 L HA 0.456 4.797 4.340 0.002 0.000 0.211 402 L C 1.629 178.266 176.870 -0.389 0.000 1.043 402 L CA 0.944 55.581 54.840 -0.338 0.000 0.881 402 L CB 0.180 41.867 42.059 -0.621 0.000 1.361 402 L HN 0.248 nan 8.230 nan 0.000 0.484 403 H N -1.101 117.954 119.070 -0.026 0.000 2.592 403 H HA 0.446 5.003 4.556 0.002 0.000 0.279 403 H C 1.687 176.979 175.328 -0.060 0.000 1.089 403 H CA 0.530 56.538 56.048 -0.067 0.000 1.150 403 H CB 0.353 30.154 29.762 0.064 0.000 1.575 403 H HN 0.263 nan 8.280 nan 0.000 0.547 404 A N 1.204 124.052 122.820 0.046 0.000 1.972 404 A HA -0.074 4.247 4.320 0.002 0.000 0.219 404 A C 2.560 180.175 177.584 0.053 0.000 1.169 404 A CA 1.484 53.576 52.037 0.092 0.000 0.635 404 A CB -0.430 18.653 19.000 0.140 0.000 0.810 404 A HN 0.386 nan 8.150 nan 0.000 0.446 405 A N -1.012 121.752 122.820 -0.093 0.000 1.972 405 A HA -0.005 4.316 4.320 0.002 0.000 0.219 405 A C 2.029 179.659 177.584 0.078 0.000 1.169 405 A CA 1.251 53.243 52.037 -0.075 0.000 0.635 405 A CB -0.739 18.134 19.000 -0.211 0.000 0.810 405 A HN 0.570 nan 8.150 nan 0.000 0.446 406 F N 0.202 120.172 119.950 0.033 0.000 2.146 406 F HA -0.152 4.375 4.527 0.001 0.000 0.298 406 F C 2.764 178.585 175.800 0.035 0.000 1.096 406 F CA 1.143 59.140 58.000 -0.004 0.000 1.275 406 F CB -0.497 38.480 39.000 -0.038 0.000 1.008 406 F HN 0.162 nan 8.300 nan 0.000 0.480 407 T N -0.015 114.680 114.554 0.235 0.000 2.746 407 T HA -0.156 4.195 4.350 0.002 0.000 0.267 407 T C 2.093 176.899 174.700 0.178 0.000 1.039 407 T CA 1.161 63.353 62.100 0.153 0.000 1.142 407 T CB -0.601 68.327 68.868 0.100 0.000 0.866 407 T HN 0.015 nan 8.240 nan 0.000 0.444 408 V N 1.817 121.832 119.914 0.168 0.000 2.287 408 V HA -0.218 3.903 4.120 0.002 0.000 0.248 408 V C 2.924 179.166 176.094 0.246 0.000 1.053 408 V CA 1.857 64.256 62.300 0.166 0.000 1.027 408 V CB -1.254 30.682 31.823 0.188 0.000 0.646 408 V HN 0.554 nan 8.190 nan 0.000 0.447 409 A N -0.780 122.222 122.820 0.302 0.000 1.902 409 A HA -0.310 4.011 4.320 0.002 0.000 0.217 409 A C 2.087 179.908 177.584 0.396 0.000 1.181 409 A CA 2.345 54.642 52.037 0.434 0.000 0.623 409 A CB -0.885 18.284 19.000 0.282 0.000 0.818 409 A HN 0.790 nan 8.150 nan 0.000 0.443 410 H N -0.374 118.790 119.070 0.157 0.000 2.321 410 H HA -0.103 4.454 4.556 0.002 0.000 0.300 410 H C 1.968 177.317 175.328 0.035 0.000 1.087 410 H CA 1.864 57.951 56.048 0.064 0.000 1.319 410 H CB 0.127 29.895 29.762 0.011 0.000 1.379 410 H HN 0.388 nan 8.280 nan 0.000 0.501 411 E N 0.532 120.896 120.200 0.273 0.000 2.106 411 E HA -0.118 4.233 4.350 0.002 0.000 0.192 411 E C 2.527 179.217 176.600 0.148 0.000 0.984 411 E CA 0.940 57.481 56.400 0.235 0.000 0.806 411 E CB -0.191 29.628 29.700 0.199 0.000 0.750 411 E HN 0.628 nan 8.360 nan 0.000 0.458 412 I N 1.073 121.735 120.570 0.154 0.000 2.264 412 I HA -0.198 3.973 4.170 0.002 0.000 0.248 412 I C 2.427 178.596 176.117 0.085 0.000 1.111 412 I CA 1.243 62.607 61.300 0.106 0.000 1.382 412 I CB -0.586 37.461 38.000 0.079 0.000 1.060 412 I HN 0.114 nan 8.210 nan 0.000 0.418 413 G N 0.168 109.048 108.800 0.133 0.000 2.446 413 G HA2 -0.265 3.696 3.960 0.002 0.000 0.217 413 G HA3 -0.265 3.696 3.960 0.002 0.000 0.217 413 G C 1.503 176.307 174.900 -0.161 0.000 1.168 413 G CA 0.728 45.819 45.100 -0.016 0.000 0.771 413 G HN 0.345 nan 8.290 nan 0.000 0.551 414 H N 0.543 119.539 119.070 -0.125 0.000 2.352 414 H HA 0.004 4.560 4.556 0.001 0.000 0.299 414 H C 2.777 178.008 175.328 -0.161 0.000 1.097 414 H CA 1.146 57.098 56.048 -0.159 0.000 1.311 414 H CB -0.496 29.205 29.762 -0.102 0.000 1.377 414 H HN 0.270 nan 8.280 nan 0.000 0.504 415 L N 0.287 121.526 121.223 0.026 0.000 2.127 415 L HA -0.169 4.172 4.340 0.002 0.000 0.211 415 L C 2.042 178.822 176.870 -0.150 0.000 1.089 415 L CA 0.744 55.575 54.840 -0.016 0.000 0.757 415 L CB -0.366 41.711 42.059 0.030 0.000 0.899 415 L HN 0.145 nan 8.230 nan 0.000 0.434 416 L N -0.189 120.855 121.223 -0.298 0.000 2.645 416 L HA 0.109 4.450 4.340 0.002 0.000 0.235 416 L C 1.328 177.377 176.870 -1.369 0.000 1.150 416 L CA 0.513 54.923 54.840 -0.717 0.000 0.911 416 L CB -0.427 41.400 42.059 -0.387 0.000 1.077 416 L HN 0.473 nan 8.230 nan 0.000 0.438 417 G N -0.221 108.068 108.800 -0.852 0.000 2.157 417 G HA2 -0.237 3.724 3.960 0.002 0.000 0.239 417 G HA3 -0.237 3.724 3.960 0.002 0.000 0.239 417 G C 0.140 174.846 174.900 -0.323 0.000 0.982 417 G CA -0.453 44.279 45.100 -0.612 0.000 0.650 417 G HN 0.203 nan 8.290 nan 0.000 0.527 418 L N 1.521 122.585 121.223 -0.265 0.000 2.349 418 L HA 0.567 4.908 4.340 0.002 0.000 0.275 418 L C 0.861 177.663 176.870 -0.113 0.000 1.115 418 L CA -0.470 54.261 54.840 -0.182 0.000 0.820 418 L CB 1.411 43.347 42.059 -0.204 0.000 1.135 418 L HN 0.149 nan 8.230 nan 0.000 0.445 419 S N -0.027 115.591 115.700 -0.137 0.000 2.707 419 S HA 0.331 4.802 4.470 0.002 0.000 0.276 419 S C -0.289 174.323 174.600 0.020 0.000 1.179 419 S CA -0.677 57.450 58.200 -0.122 0.000 0.992 419 S CB 0.652 63.724 63.200 -0.214 0.000 1.030 419 S HN 0.482 nan 8.310 nan 0.000 0.554 420 H N 0.795 119.932 119.070 0.112 0.000 2.815 420 H HA 0.047 4.604 4.556 0.001 0.000 0.350 420 H C 0.385 175.776 175.328 0.106 0.000 1.080 420 H CA -0.444 55.668 56.048 0.107 0.000 1.433 420 H CB 0.490 30.334 29.762 0.136 0.000 1.432 420 H HN 0.543 nan 8.280 nan 0.000 0.592 421 D N 1.419 121.942 120.400 0.206 0.000 2.218 421 D HA -0.140 4.501 4.640 0.002 0.000 0.204 421 D C 1.103 177.479 176.300 0.127 0.000 0.976 421 D CA 1.159 55.237 54.000 0.130 0.000 0.853 421 D CB -0.059 40.777 40.800 0.059 0.000 0.939 421 D HN 0.686 nan 8.370 nan 0.000 0.481 422 D N -0.096 120.381 120.400 0.127 0.000 2.342 422 D HA -0.033 4.608 4.640 0.002 0.000 0.221 422 D C 0.417 176.795 176.300 0.130 0.000 1.101 422 D CA -0.107 53.951 54.000 0.096 0.000 0.837 422 D CB -0.359 40.466 40.800 0.042 0.000 0.938 422 D HN -0.017 nan 8.370 nan 0.000 0.508 423 S N -0.386 115.429 115.700 0.191 0.000 2.603 423 S HA 0.140 4.611 4.470 0.002 0.000 0.268 423 S C 1.158 175.863 174.600 0.176 0.000 1.317 423 S CA -0.733 57.583 58.200 0.194 0.000 1.012 423 S CB 2.560 65.899 63.200 0.231 0.000 0.926 423 S HN 0.049 nan 8.310 nan 0.000 0.539 424 K N 0.230 120.722 120.400 0.152 0.000 2.063 424 K HA -0.176 4.145 4.320 0.002 0.000 0.208 424 K C 1.826 178.519 176.600 0.154 0.000 1.048 424 K CA 1.659 58.021 56.287 0.125 0.000 0.928 424 K CB -0.413 32.148 32.500 0.102 0.000 0.713 424 K HN 0.715 nan 8.250 nan 0.000 0.442 425 F N 1.102 121.091 119.950 0.065 0.000 2.065 425 F HA -0.337 4.191 4.527 0.001 0.000 0.298 425 F C 2.183 178.060 175.800 0.129 0.000 1.112 425 F CA 1.807 59.853 58.000 0.076 0.000 1.212 425 F CB -0.493 38.551 39.000 0.074 0.000 0.975 425 F HN 0.101 nan 8.300 nan 0.000 0.476 426 c N 0.554 119.358 118.600 0.339 0.000 2.466 426 c HA -0.104 4.466 4.570 0.002 0.000 0.278 426 c C 2.660 176.871 174.090 0.202 0.000 1.288 426 c CA 1.127 57.648 56.329 0.319 0.000 1.722 426 c CB -1.103 41.598 42.510 0.318 0.000 2.017 426 c HN 0.543 nan 8.230 nan 0.000 0.488 427 E N 0.604 120.879 120.200 0.126 0.000 2.051 427 E HA -0.178 4.173 4.350 0.002 0.000 0.192 427 E C 2.165 178.767 176.600 0.004 0.000 0.991 427 E CA 0.951 57.395 56.400 0.073 0.000 0.799 427 E CB -0.211 29.527 29.700 0.062 0.000 0.748 427 E HN 0.623 nan 8.360 nan 0.000 0.449 428 E N 0.033 120.207 120.200 -0.043 0.000 2.150 428 E HA -0.116 4.235 4.350 0.002 0.000 0.193 428 E C 2.030 178.504 176.600 -0.211 0.000 0.985 428 E CA 1.211 57.550 56.400 -0.102 0.000 0.814 428 E CB -0.029 29.615 29.700 -0.093 0.000 0.752 428 E HN 0.265 nan 8.360 nan 0.000 0.466 429 T N -0.394 113.955 114.554 -0.342 0.000 2.939 429 T HA 0.038 4.389 4.350 0.002 0.000 0.254 429 T C 1.254 175.492 174.700 -0.769 0.000 1.041 429 T CA 0.621 62.309 62.100 -0.687 0.000 1.142 429 T CB -0.072 68.135 68.868 -1.103 0.000 0.874 429 T HN 0.077 nan 8.240 nan 0.000 0.452 430 F N 0.676 120.571 119.950 -0.092 0.000 2.706 430 F HA 0.505 5.032 4.527 0.001 0.000 0.313 430 F C 1.626 177.410 175.800 -0.027 0.000 1.096 430 F CA -0.094 57.876 58.000 -0.049 0.000 1.219 430 F CB 0.561 39.542 39.000 -0.031 0.000 1.051 430 F HN 0.384 nan 8.300 nan 0.000 0.568 431 G N 0.616 109.464 108.800 0.079 0.000 2.481 431 G HA2 -0.237 3.724 3.960 0.002 0.000 0.230 431 G HA3 -0.237 3.724 3.960 0.002 0.000 0.230 431 G C -0.128 174.811 174.900 0.064 0.000 1.210 431 G CA -0.512 44.620 45.100 0.053 0.000 0.936 431 G HN 0.539 nan 8.290 nan 0.000 0.583 432 S N -0.099 115.632 115.700 0.050 0.000 2.563 432 S HA 0.405 4.876 4.470 0.002 0.000 0.294 432 S C 0.704 175.334 174.600 0.050 0.000 1.279 432 S CA 1.115 59.339 58.200 0.041 0.000 1.069 432 S CB 1.093 64.309 63.200 0.028 0.000 0.828 432 S HN 2.114 nan 8.310 nan 0.000 0.497 433 T N 2.375 116.956 114.554 0.045 0.000 2.908 433 T HA 0.063 4.414 4.350 0.002 0.000 0.301 433 T C -0.036 174.678 174.700 0.023 0.000 1.019 433 T CA -0.088 62.039 62.100 0.045 0.000 1.152 433 T CB -0.213 68.680 68.868 0.042 0.000 0.966 433 T HN 0.746 nan 8.240 nan 0.000 0.540 434 E N 4.113 124.323 120.200 0.017 0.000 2.259 434 E HA 0.218 4.569 4.350 0.002 0.000 0.281 434 E C -0.309 176.275 176.600 -0.027 0.000 1.027 434 E CA -0.699 55.696 56.400 -0.008 0.000 0.838 434 E CB 0.704 30.394 29.700 -0.017 0.000 1.066 434 E HN 0.678 nan 8.360 nan 0.000 0.401 435 D N 1.930 122.305 120.400 -0.042 0.000 2.385 435 D HA 0.194 4.835 4.640 0.002 0.000 0.254 435 D C -0.021 176.220 176.300 -0.098 0.000 1.053 435 D CA -0.488 53.473 54.000 -0.065 0.000 0.992 435 D CB 1.219 41.985 40.800 -0.057 0.000 1.145 435 D HN 0.362 nan 8.370 nan 0.000 0.523 436 K N -0.602 119.720 120.400 -0.131 0.000 3.281 436 K HA -0.148 4.173 4.320 0.002 0.000 0.295 436 K C -0.145 176.310 176.600 -0.243 0.000 1.233 436 K CA 0.675 56.853 56.287 -0.182 0.000 0.866 436 K CB -0.569 31.840 32.500 -0.152 0.000 1.265 436 K HN 0.287 nan 8.250 nan 0.000 0.482 437 R N 0.102 120.467 120.500 -0.225 0.000 2.828 437 R HA 0.356 4.697 4.340 0.002 0.000 0.264 437 R C 1.373 177.484 176.300 -0.315 0.000 1.022 437 R CA -0.870 55.059 56.100 -0.285 0.000 1.021 437 R CB 0.281 30.479 30.300 -0.171 0.000 1.163 437 R HN -0.047 nan 8.270 nan 0.000 0.494 438 L N 0.772 121.719 121.223 -0.460 0.000 2.191 438 L HA -0.068 4.273 4.340 0.002 0.000 0.212 438 L C 1.554 178.385 176.870 -0.065 0.000 1.103 438 L CA 1.176 55.758 54.840 -0.431 0.000 0.769 438 L CB -0.101 41.441 42.059 -0.861 0.000 0.908 438 L HN 0.354 nan 8.230 nan 0.000 0.438 439 M N -0.922 118.672 119.600 -0.011 0.000 2.568 439 M HA 0.090 4.571 4.480 0.002 0.000 0.226 439 M C 0.991 177.374 176.300 0.138 0.000 1.148 439 M CA 0.150 55.481 55.300 0.050 0.000 1.007 439 M CB -0.910 31.692 32.600 0.003 0.000 1.651 439 M HN 0.031 nan 8.290 nan 0.000 0.488 440 S N 1.176 116.896 115.700 0.034 0.000 2.558 440 S HA 0.030 4.501 4.470 0.002 0.000 0.288 440 S C 1.493 176.017 174.600 -0.127 0.000 1.318 440 S CA 0.404 58.580 58.200 -0.041 0.000 1.056 440 S CB 0.684 63.820 63.200 -0.107 0.000 0.853 440 S HN 0.588 nan 8.310 nan 0.000 0.505 441 S N 4.230 119.748 115.700 -0.304 0.000 2.453 441 S HA 0.137 4.608 4.470 0.002 0.000 0.231 441 S C 0.470 174.870 174.600 -0.333 0.000 1.005 441 S CA 0.372 58.222 58.200 -0.583 0.000 0.949 441 S CB -0.458 62.416 63.200 -0.543 0.000 0.774 441 S HN 0.657 nan 8.310 nan 0.000 0.510 442 I N 1.356 121.789 120.570 -0.228 0.000 2.466 442 I HA 0.358 4.529 4.170 0.002 0.000 0.289 442 I C -0.633 175.372 176.117 -0.187 0.000 1.026 442 I CA -0.869 60.320 61.300 -0.184 0.000 1.078 442 I CB 2.149 40.071 38.000 -0.130 0.000 1.249 442 I HN 0.107 nan 8.210 nan 0.000 0.429 443 L N 5.949 127.047 121.223 -0.208 0.000 2.562 443 L HA 0.062 4.403 4.340 0.002 0.000 0.271 443 L C 0.665 177.411 176.870 -0.206 0.000 1.167 443 L CA 0.979 55.675 54.840 -0.239 0.000 0.917 443 L CB 0.569 42.451 42.059 -0.295 0.000 1.187 443 L HN 0.760 nan 8.230 nan 0.000 0.482 444 T N 1.743 116.175 114.554 -0.204 0.000 2.688 444 T HA 0.467 4.818 4.350 0.002 0.000 0.249 444 T C 0.168 174.766 174.700 -0.170 0.000 0.944 444 T CA 0.096 62.101 62.100 -0.158 0.000 1.058 444 T CB 1.112 69.889 68.868 -0.151 0.000 1.673 444 T HN 0.645 nan 8.240 nan 0.000 0.565 445 S N 0.738 116.351 115.700 -0.144 0.000 2.652 445 S HA 0.633 5.104 4.470 0.002 0.000 0.270 445 S C -0.399 174.040 174.600 -0.269 0.000 1.243 445 S CA -0.806 57.305 58.200 -0.148 0.000 0.999 445 S CB 0.306 63.455 63.200 -0.086 0.000 0.973 445 S HN 0.545 nan 8.310 nan 0.000 0.544 446 I N 1.837 122.197 120.570 -0.349 0.000 2.378 446 I HA 0.315 4.485 4.170 0.002 0.000 0.291 446 I C -0.205 175.731 176.117 -0.301 0.000 0.992 446 I CA -0.557 60.458 61.300 -0.475 0.000 1.154 446 I CB 1.365 38.813 38.000 -0.919 0.000 1.315 446 I HN 0.771 nan 8.210 nan 0.000 0.448 447 D N 5.364 125.598 120.400 -0.276 0.000 2.344 447 D HA 0.237 4.878 4.640 0.002 0.000 0.253 447 D C 1.044 177.198 176.300 -0.244 0.000 1.255 447 D CA 0.006 53.883 54.000 -0.205 0.000 0.894 447 D CB 1.460 42.156 40.800 -0.174 0.000 1.067 447 D HN 0.656 nan 8.370 nan 0.000 0.492 448 A N 3.254 125.973 122.820 -0.168 0.000 2.019 448 A HA -0.157 4.164 4.320 0.002 0.000 0.219 448 A C 2.098 179.578 177.584 -0.173 0.000 1.164 448 A CA 1.496 53.440 52.037 -0.154 0.000 0.644 448 A CB -0.199 18.772 19.000 -0.049 0.000 0.805 448 A HN 0.520 nan 8.150 nan 0.000 0.449 449 S N -1.507 114.123 115.700 -0.117 0.000 2.489 449 S HA 0.045 4.515 4.470 0.002 0.000 0.228 449 S C 0.821 175.361 174.600 -0.099 0.000 0.995 449 S CA 0.882 59.071 58.200 -0.018 0.000 0.934 449 S CB -0.181 63.026 63.200 0.012 0.000 0.771 449 S HN 0.512 nan 8.310 nan 0.000 0.522 450 K N 0.835 121.059 120.400 -0.294 0.000 2.987 450 K HA 0.243 4.564 4.320 0.002 0.000 0.224 450 K C -2.794 173.573 176.600 -0.388 0.000 1.209 450 K CA -1.071 55.041 56.287 -0.292 0.000 0.971 450 K CB 1.337 33.788 32.500 -0.082 0.000 1.252 450 K HN 0.010 nan 8.250 nan 0.000 0.580 451 P HA -0.007 nan 4.420 nan 0.000 0.241 451 P C -0.753 176.063 177.300 -0.807 0.000 1.191 451 P CA 0.350 62.998 63.100 -0.754 0.000 0.771 451 P CB 0.100 31.224 31.700 -0.959 0.000 0.929 452 W N 0.730 121.895 121.300 -0.227 0.000 2.702 452 W HA 0.386 5.046 4.660 0.001 0.000 0.331 452 W C 0.644 177.080 176.519 -0.138 0.000 1.049 452 W CA -0.748 56.492 57.345 -0.177 0.000 1.230 452 W CB 1.205 30.574 29.460 -0.153 0.000 1.408 452 W HN -0.253 nan 8.180 nan 0.000 0.492 453 S N 1.038 116.811 115.700 0.122 0.000 2.645 453 S HA 0.216 4.687 4.470 0.002 0.000 0.266 453 S C 1.193 175.765 174.600 -0.047 0.000 1.258 453 S CA -0.471 57.734 58.200 0.009 0.000 0.990 453 S CB 1.592 64.780 63.200 -0.019 0.000 0.967 453 S HN 0.545 nan 8.310 nan 0.000 0.556 454 K N 0.235 120.567 120.400 -0.114 0.000 2.057 454 K HA -0.086 4.235 4.320 0.002 0.000 0.207 454 K C 2.246 178.518 176.600 -0.546 0.000 1.049 454 K CA 1.820 57.972 56.287 -0.224 0.000 0.931 454 K CB -1.255 31.151 32.500 -0.157 0.000 0.714 454 K HN 0.707 nan 8.250 nan 0.000 0.440 455 c N 0.391 118.604 118.600 -0.646 0.000 2.413 455 c HA -0.140 4.431 4.570 0.002 0.000 0.276 455 c C 2.487 176.353 174.090 -0.374 0.000 1.248 455 c CA 1.872 57.685 56.329 -0.859 0.000 1.742 455 c CB -1.237 41.116 42.510 -0.261 0.000 2.017 455 c HN 0.640 nan 8.230 nan 0.000 0.481 456 T N 0.619 115.066 114.554 -0.178 0.000 2.674 456 T HA -0.157 4.194 4.350 0.002 0.000 0.265 456 T C 2.030 176.637 174.700 -0.154 0.000 1.039 456 T CA 2.294 64.328 62.100 -0.110 0.000 1.150 456 T CB -0.448 68.415 68.868 -0.009 0.000 0.864 456 T HN 0.845 nan 8.240 nan 0.000 0.427 457 S N 1.817 117.426 115.700 -0.152 0.000 2.383 457 S HA 0.040 4.510 4.470 0.002 0.000 0.227 457 S C 2.410 176.961 174.600 -0.081 0.000 1.026 457 S CA 0.964 59.090 58.200 -0.123 0.000 0.981 457 S CB -0.598 62.556 63.200 -0.076 0.000 0.818 457 S HN 0.485 nan 8.310 nan 0.000 0.472 458 A N 1.758 124.505 122.820 -0.121 0.000 1.898 458 A HA 0.002 4.323 4.320 0.002 0.000 0.216 458 A C 2.412 180.054 177.584 0.097 0.000 1.181 458 A CA 1.954 53.993 52.037 0.002 0.000 0.620 458 A CB -1.543 17.468 19.000 0.020 0.000 0.819 458 A HN 0.556 nan 8.150 nan 0.000 0.442 459 T N -0.197 114.400 114.554 0.072 0.000 2.821 459 T HA -0.043 4.308 4.350 0.002 0.000 0.267 459 T C 1.819 176.593 174.700 0.123 0.000 1.046 459 T CA 1.308 63.509 62.100 0.168 0.000 1.139 459 T CB -0.277 68.693 68.868 0.170 0.000 0.871 459 T HN 0.421 nan 8.240 nan 0.000 0.454 460 I N 0.836 121.421 120.570 0.025 0.000 2.439 460 I HA -0.169 4.002 4.170 0.002 0.000 0.251 460 I C 2.334 178.529 176.117 0.130 0.000 1.139 460 I CA 1.045 62.367 61.300 0.035 0.000 1.438 460 I CB -0.132 37.811 38.000 -0.096 0.000 1.085 460 I HN 0.217 nan 8.210 nan 0.000 0.427 461 T N 0.461 115.067 114.554 0.087 0.000 2.684 461 T HA -0.218 4.133 4.350 0.002 0.000 0.267 461 T C 1.651 176.426 174.700 0.124 0.000 1.036 461 T CA 1.728 63.883 62.100 0.092 0.000 1.148 461 T CB -0.263 68.645 68.868 0.067 0.000 0.863 461 T HN 0.462 nan 8.240 nan 0.000 0.436 462 E N 0.083 120.377 120.200 0.156 0.000 2.077 462 E HA -0.089 4.262 4.350 0.002 0.000 0.193 462 E C 1.889 178.610 176.600 0.201 0.000 0.989 462 E CA 0.879 57.378 56.400 0.165 0.000 0.800 462 E CB -0.275 29.543 29.700 0.197 0.000 0.746 462 E HN 0.474 nan 8.360 nan 0.000 0.452 463 F N 1.523 121.535 119.950 0.103 0.000 2.095 463 F HA -0.202 4.326 4.527 0.002 0.000 0.298 463 F C 1.920 177.777 175.800 0.095 0.000 1.104 463 F CA 1.389 59.478 58.000 0.149 0.000 1.232 463 F CB -0.073 38.991 39.000 0.106 0.000 0.987 463 F HN -0.089 nan 8.300 nan 0.000 0.475 464 L N -0.300 121.042 121.223 0.198 0.000 2.056 464 L HA -0.188 4.153 4.340 0.002 0.000 0.207 464 L C 2.121 178.964 176.870 -0.044 0.000 1.078 464 L CA 1.283 56.154 54.840 0.052 0.000 0.749 464 L CB -0.876 41.253 42.059 0.116 0.000 0.901 464 L HN 0.049 nan 8.230 nan 0.000 0.433 465 D N 0.178 120.575 120.400 -0.006 0.000 2.149 465 D HA -0.178 4.463 4.640 0.002 0.000 0.198 465 D C 1.584 177.822 176.300 -0.103 0.000 0.990 465 D CA 1.158 55.137 54.000 -0.034 0.000 0.839 465 D CB -0.195 40.607 40.800 0.003 0.000 0.948 465 D HN 0.263 nan 8.370 nan 0.000 0.460 466 D N -0.921 119.384 120.400 -0.158 0.000 2.371 466 D HA 0.076 4.717 4.640 0.002 0.000 0.221 466 D C 1.584 177.557 176.300 -0.544 0.000 0.986 466 D CA 1.006 54.822 54.000 -0.307 0.000 0.899 466 D CB 0.261 40.887 40.800 -0.290 0.000 0.902 466 D HN 0.326 nan 8.370 nan 0.000 0.530 467 G N 0.057 108.588 108.800 -0.449 0.000 2.176 467 G HA2 -0.305 3.656 3.960 0.002 0.000 0.232 467 G HA3 -0.305 3.656 3.960 0.002 0.000 0.232 467 G C 0.729 175.363 174.900 -0.443 0.000 0.986 467 G CA 0.145 45.014 45.100 -0.386 0.000 0.643 467 G HN 0.474 nan 8.290 nan 0.000 0.522 468 H N 0.110 118.880 119.070 -0.501 0.000 2.555 468 H HA 0.323 4.880 4.556 0.002 0.000 0.269 468 H C 2.287 177.319 175.328 -0.493 0.000 0.988 468 H CA 0.869 56.493 56.048 -0.706 0.000 1.178 468 H CB 0.511 29.400 29.762 -1.456 0.000 1.373 468 H HN 0.413 nan 8.280 nan 0.000 0.588 469 G N -0.745 107.936 108.800 -0.199 0.000 3.899 469 G HA2 -0.018 3.943 3.960 0.002 0.000 0.293 469 G HA3 -0.018 3.943 3.960 0.002 0.000 0.293 469 G C 0.477 175.394 174.900 0.029 0.000 1.054 469 G CA -0.391 44.746 45.100 0.062 0.000 0.846 469 G HN 0.383 nan 8.290 nan 0.000 0.525 470 N N 0.047 118.734 118.700 -0.022 0.000 2.459 470 N HA -0.088 4.653 4.740 0.002 0.000 0.181 470 N C 2.271 177.788 175.510 0.012 0.000 1.046 470 N CA 1.042 54.083 53.050 -0.015 0.000 0.904 470 N CB -0.018 38.442 38.487 -0.045 0.000 0.964 470 N HN 0.512 nan 8.380 nan 0.000 0.444 471 c N -0.194 118.427 118.600 0.034 0.000 2.511 471 c HA 0.161 4.732 4.570 0.002 0.000 0.277 471 c C 1.722 175.856 174.090 0.073 0.000 1.451 471 c CA -0.288 56.074 56.329 0.055 0.000 1.735 471 c CB -1.573 40.989 42.510 0.087 0.000 1.704 471 c HN 0.331 nan 8.230 nan 0.000 0.571 472 L N -0.125 121.139 121.223 0.068 0.000 2.607 472 L HA 0.240 4.581 4.340 0.002 0.000 0.228 472 L C 2.188 179.092 176.870 0.057 0.000 1.123 472 L CA 0.132 55.015 54.840 0.071 0.000 0.890 472 L CB -0.296 41.810 42.059 0.078 0.000 1.103 472 L HN 0.309 nan 8.230 nan 0.000 0.468 473 L N 0.038 121.285 121.223 0.040 0.000 2.313 473 L HA -0.046 4.295 4.340 0.002 0.000 0.214 473 L C 0.769 177.654 176.870 0.025 0.000 1.119 473 L CA 0.359 55.215 54.840 0.027 0.000 0.809 473 L CB -0.271 41.794 42.059 0.010 0.000 0.933 473 L HN 0.392 nan 8.230 nan 0.000 0.449 474 D N 0.892 121.310 120.400 0.031 0.000 2.317 474 D HA 0.077 4.718 4.640 0.002 0.000 0.252 474 D C 0.378 176.703 176.300 0.042 0.000 1.174 474 D CA -0.041 53.977 54.000 0.029 0.000 0.866 474 D CB 1.700 42.516 40.800 0.027 0.000 1.127 474 D HN 0.178 nan 8.370 nan 0.000 0.467 475 L N 2.160 123.404 121.223 0.035 0.000 3.014 475 L HA 0.157 4.498 4.340 0.002 0.000 0.263 475 L C -1.067 175.828 176.870 0.042 0.000 1.207 475 L CA -0.827 54.040 54.840 0.044 0.000 1.017 475 L CB 0.149 42.229 42.059 0.036 0.000 1.360 475 L HN 0.293 nan 8.230 nan 0.000 0.560 476 P HA -0.118 nan 4.420 nan 0.000 0.226 476 P C 0.725 178.050 177.300 0.040 0.000 1.153 476 P CA 0.645 63.764 63.100 0.033 0.000 0.777 476 P CB 0.178 31.894 31.700 0.027 0.000 0.794 477 R N 1.760 122.291 120.500 0.051 0.000 2.539 477 R HA 0.146 4.487 4.340 0.002 0.000 0.275 477 R C 0.573 176.904 176.300 0.052 0.000 1.077 477 R CA -0.461 55.671 56.100 0.054 0.000 1.097 477 R CB 0.517 30.857 30.300 0.066 0.000 1.018 477 R HN 0.039 nan 8.270 nan 0.000 0.483 478 K N 3.267 123.696 120.400 0.048 0.000 2.350 478 K HA 0.024 4.345 4.320 0.002 0.000 0.279 478 K C -0.527 176.102 176.600 0.049 0.000 1.027 478 K CA -0.433 55.882 56.287 0.047 0.000 0.969 478 K CB 0.693 33.217 32.500 0.040 0.000 0.954 478 K HN 0.560 nan 8.250 nan 0.000 0.474 479 Q N 2.105 121.936 119.800 0.053 0.000 2.432 479 Q HA 0.112 4.453 4.340 0.002 0.000 0.264 479 Q C -0.241 175.782 176.000 0.039 0.000 1.035 479 Q CA -0.559 55.273 55.803 0.049 0.000 0.908 479 Q CB 0.540 29.311 28.738 0.055 0.000 1.280 479 Q HN 0.679 nan 8.270 nan 0.000 0.455 480 I N 0.000 120.590 120.570 0.034 0.000 2.984 480 I HA 0.000 4.171 4.170 0.002 0.000 0.288 480 I CA 0.000 61.313 61.300 0.022 0.000 1.566 480 I CB 0.000 38.007 38.000 0.011 0.000 1.214 480 I HN 0.000 nan 8.210 nan 0.000 0.494