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_A 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 0.000 174.601 174.600 0.002 0.000 1.055 264 S CA 0.000 58.208 58.200 0.013 0.000 1.107 264 S CB 0.000 63.220 63.200 0.033 0.000 0.593 265 R N 1.850 122.347 120.500 -0.004 0.000 2.357 265 R HA 0.719 5.025 4.340 -0.055 0.000 0.296 265 R C 0.775 177.060 176.300 -0.024 0.000 1.052 265 R CA -0.125 55.959 56.100 -0.026 0.000 0.988 265 R CB 1.201 31.488 30.300 -0.022 0.000 1.025 265 R HN 0.931 nan 8.270 nan 0.000 0.469 266 A N 3.404 126.162 122.820 -0.103 0.000 2.520 266 A HA 0.133 4.420 4.320 -0.055 0.000 0.235 266 A C -0.150 177.443 177.584 0.015 0.000 1.065 266 A CA 0.121 52.071 52.037 -0.145 0.000 0.764 266 A CB 0.348 19.061 19.000 -0.477 0.000 1.002 266 A HN 0.545 nan 8.150 nan 0.000 0.502 267 R N 1.284 121.866 120.500 0.137 0.000 2.621 267 R HA 0.523 4.829 4.340 -0.055 0.000 0.292 267 R C -1.491 174.881 176.300 0.120 0.000 0.969 267 R CA -0.628 55.537 56.100 0.108 0.000 0.887 267 R CB 1.715 32.074 30.300 0.098 0.000 1.180 267 R HN 0.776 nan 8.270 nan 0.000 0.450 268 Q N 0.852 120.700 119.800 0.081 0.000 2.310 268 Q HA 0.387 4.694 4.340 -0.055 0.000 0.270 268 Q C -0.783 175.249 176.000 0.053 0.000 1.025 268 Q CA -0.575 55.270 55.803 0.070 0.000 0.772 268 Q CB 2.820 31.602 28.738 0.073 0.000 1.253 268 Q HN 0.285 nan 8.270 nan 0.000 0.450 269 V N 2.852 122.779 119.914 0.022 0.000 2.353 269 V HA 0.175 4.262 4.120 -0.055 0.000 0.264 269 V C 0.018 176.142 176.094 0.051 0.000 1.049 269 V CA -0.540 61.773 62.300 0.023 0.000 0.896 269 V CB 0.609 32.406 31.823 -0.043 0.000 1.025 269 V HN 0.693 nan 8.190 nan 0.000 0.475 270 E N 5.413 125.666 120.200 0.088 0.000 2.166 270 E HA 0.359 4.676 4.350 -0.055 0.000 0.279 270 E C -0.749 175.925 176.600 0.124 0.000 1.095 270 E CA -0.079 56.388 56.400 0.111 0.000 0.888 270 E CB 0.803 30.589 29.700 0.144 0.000 1.041 270 E HN 0.554 nan 8.360 nan 0.000 0.414 271 L N 3.875 125.157 121.223 0.098 0.000 2.325 271 L HA 0.390 4.697 4.340 -0.055 0.000 0.278 271 L C -0.512 176.378 176.870 0.033 0.000 1.023 271 L CA -1.138 53.747 54.840 0.076 0.000 0.811 271 L CB 0.999 43.094 42.059 0.061 0.000 1.249 271 L HN 0.379 nan 8.230 nan 0.000 0.431 272 L N 4.389 125.551 121.223 -0.103 0.000 2.275 272 L HA 0.499 4.806 4.340 -0.055 0.000 0.288 272 L C -0.904 175.945 176.870 -0.035 0.000 1.046 272 L CA 0.082 54.778 54.840 -0.241 0.000 0.805 272 L CB 0.991 42.508 42.059 -0.903 0.000 1.193 272 L HN 0.392 nan 8.230 nan 0.000 0.426 273 L N 6.289 127.538 121.223 0.043 0.000 2.296 273 L HA 0.631 4.938 4.340 -0.055 0.000 0.286 273 L C -0.830 176.127 176.870 0.145 0.000 1.023 273 L CA -0.861 54.076 54.840 0.162 0.000 0.812 273 L CB 1.682 43.826 42.059 0.140 0.000 1.223 273 L HN 0.350 nan 8.230 nan 0.000 0.421 274 V N 2.164 122.192 119.914 0.190 0.000 2.540 274 V HA 0.781 4.868 4.120 -0.055 0.000 0.302 274 V C -0.000 176.152 176.094 0.098 0.000 1.035 274 V CA -0.533 61.830 62.300 0.106 0.000 0.873 274 V CB 1.735 33.613 31.823 0.091 0.000 0.992 274 V HN 0.860 nan 8.190 nan 0.000 0.428 275 A N 3.171 126.015 122.820 0.039 0.000 2.355 275 A HA 0.815 5.102 4.320 -0.055 0.000 0.317 275 A C -0.558 177.010 177.584 -0.026 0.000 1.094 275 A CA -0.644 51.418 52.037 0.041 0.000 0.764 275 A CB 1.212 20.227 19.000 0.024 0.000 1.230 275 A HN 0.901 nan 8.150 nan 0.000 0.448 276 D N 1.521 121.899 120.400 -0.036 0.000 2.451 276 D HA 0.482 5.089 4.640 -0.055 0.000 0.259 276 D C 1.206 177.492 176.300 -0.023 0.000 1.201 276 D CA 0.083 54.044 54.000 -0.064 0.000 1.028 276 D CB 0.742 41.488 40.800 -0.091 0.000 1.095 276 D HN 0.426 nan 8.370 nan 0.000 0.539 277 A N 0.051 122.853 122.820 -0.030 0.000 1.940 277 A HA -0.173 4.114 4.320 -0.055 0.000 0.219 277 A C 2.157 179.738 177.584 -0.005 0.000 1.176 277 A CA 2.641 54.670 52.037 -0.014 0.000 0.631 277 A CB -1.247 17.742 19.000 -0.018 0.000 0.814 277 A HN 0.678 nan 8.150 nan 0.000 0.446 278 S N -0.670 115.026 115.700 -0.007 0.000 2.382 278 S HA -0.187 4.250 4.470 -0.055 0.000 0.228 278 S C 1.944 176.555 174.600 0.018 0.000 1.027 278 S CA 1.731 59.928 58.200 -0.005 0.000 0.991 278 S CB -0.483 62.712 63.200 -0.007 0.000 0.823 278 S HN 0.387 nan 8.310 nan 0.000 0.469 279 M N 1.948 121.585 119.600 0.062 0.000 2.132 279 M HA 0.117 4.564 4.480 -0.055 0.000 0.263 279 M C 2.726 179.117 176.300 0.152 0.000 1.065 279 M CA 1.567 56.959 55.300 0.153 0.000 1.122 279 M CB -1.930 30.756 32.600 0.144 0.000 1.365 279 M HN 0.563 nan 8.290 nan 0.000 0.411 280 A N 0.509 123.373 122.820 0.073 0.000 1.902 280 A HA -0.174 4.112 4.320 -0.055 0.000 0.217 280 A C 2.312 179.910 177.584 0.024 0.000 1.181 280 A CA 1.607 53.676 52.037 0.054 0.000 0.623 280 A CB -0.570 18.446 19.000 0.027 0.000 0.818 280 A HN 0.475 nan 8.150 nan 0.000 0.443 281 R N -0.597 119.900 120.500 -0.006 0.000 2.092 281 R HA -0.091 4.216 4.340 -0.055 0.000 0.231 281 R C 2.243 178.487 176.300 -0.093 0.000 1.119 281 R CA 1.536 57.612 56.100 -0.040 0.000 0.970 281 R CB -0.219 30.055 30.300 -0.042 0.000 0.864 281 R HN 0.465 nan 8.270 nan 0.000 0.440 282 K N 0.162 120.478 120.400 -0.140 0.000 2.025 282 K HA -0.114 4.173 4.320 -0.055 0.000 0.207 282 K C 1.160 177.461 176.600 -0.498 0.000 1.049 282 K CA 1.599 57.669 56.287 -0.361 0.000 0.933 282 K CB -0.065 32.135 32.500 -0.499 0.000 0.714 282 K HN 0.213 nan 8.250 nan 0.000 0.438 283 Y N -0.560 119.672 120.300 -0.113 0.000 2.481 283 Y HA 0.276 4.793 4.550 -0.055 0.000 0.258 283 Y C 1.433 177.292 175.900 -0.068 0.000 1.103 283 Y CA 0.171 58.198 58.100 -0.122 0.000 1.287 283 Y CB 0.436 38.807 38.460 -0.150 0.000 1.108 283 Y HN 0.296 nan 8.280 nan 0.000 0.529 284 G N 1.155 109.992 108.800 0.061 0.000 2.596 284 G HA2 -0.409 3.517 3.960 -0.055 0.000 0.295 284 G HA3 -0.409 3.517 3.960 -0.055 0.000 0.295 284 G C 0.930 175.865 174.900 0.058 0.000 1.240 284 G CA 0.677 45.798 45.100 0.036 0.000 0.985 284 G HN 0.380 nan 8.290 nan 0.000 0.555 285 R N 1.283 121.807 120.500 0.039 0.000 2.307 285 R HA 0.192 4.499 4.340 -0.055 0.000 0.199 285 R C 2.602 178.933 176.300 0.051 0.000 1.000 285 R CA 0.880 57.003 56.100 0.037 0.000 1.023 285 R CB -0.291 30.021 30.300 0.020 0.000 0.908 285 R HN 0.608 nan 8.270 nan 0.000 0.473 286 G N 0.584 109.429 108.800 0.075 0.000 2.848 286 G HA2 -0.132 3.795 3.960 -0.055 0.000 0.208 286 G HA3 -0.132 3.795 3.960 -0.055 0.000 0.208 286 G C 1.146 176.121 174.900 0.125 0.000 1.152 286 G CA -0.157 45.008 45.100 0.108 0.000 0.789 286 G HN 0.136 nan 8.290 nan 0.000 0.531 287 L N 0.551 121.832 121.223 0.096 0.000 1.994 287 L HA -0.087 4.220 4.340 -0.055 0.000 0.208 287 L C 2.739 179.596 176.870 -0.021 0.000 1.071 287 L CA 2.520 57.378 54.840 0.029 0.000 0.745 287 L CB -0.716 41.374 42.059 0.052 0.000 0.892 287 L HN 0.374 nan 8.230 nan 0.000 0.431 288 Q N -1.602 118.203 119.800 0.009 0.000 2.096 288 Q HA -0.328 3.979 4.340 -0.055 0.000 0.204 288 Q C 2.322 178.311 176.000 -0.018 0.000 0.982 288 Q CA 2.029 57.823 55.803 -0.015 0.000 0.850 288 Q CB -0.288 28.459 28.738 0.014 0.000 0.901 288 Q HN 0.757 nan 8.270 nan 0.000 0.422 289 H N -0.834 118.210 119.070 -0.043 0.000 2.352 289 H HA -0.216 4.308 4.556 -0.052 0.000 0.299 289 H C 1.722 177.007 175.328 -0.071 0.000 1.097 289 H CA 2.194 58.218 56.048 -0.041 0.000 1.311 289 H CB -0.489 29.269 29.762 -0.007 0.000 1.377 289 H HN 0.440 nan 8.280 nan 0.000 0.504 290 Y N 0.636 120.779 120.300 -0.261 0.000 2.128 290 Y HA -0.211 4.307 4.550 -0.053 0.000 0.284 290 Y C 2.262 177.878 175.900 -0.473 0.000 1.154 290 Y CA 1.915 59.760 58.100 -0.426 0.000 1.149 290 Y CB -0.563 37.511 38.460 -0.643 0.000 0.976 290 Y HN 0.240 nan 8.280 nan 0.000 0.505 291 L N -0.562 120.354 121.223 -0.512 0.000 2.042 291 L HA -0.270 4.037 4.340 -0.055 0.000 0.210 291 L C 2.484 179.080 176.870 -0.457 0.000 1.076 291 L CA 1.459 55.923 54.840 -0.627 0.000 0.749 291 L CB -0.769 41.008 42.059 -0.470 0.000 0.893 291 L HN 0.287 nan 8.230 nan 0.000 0.432 292 L N -0.917 120.110 121.223 -0.325 0.000 2.141 292 L HA -0.167 4.140 4.340 -0.055 0.000 0.209 292 L C 2.610 179.311 176.870 -0.282 0.000 1.094 292 L CA 1.207 55.905 54.840 -0.237 0.000 0.763 292 L CB -0.875 41.092 42.059 -0.154 0.000 0.908 292 L HN 0.278 nan 8.230 nan 0.000 0.437 293 T N 0.426 114.726 114.554 -0.423 0.000 2.708 293 T HA -0.153 4.163 4.350 -0.055 0.000 0.266 293 T C 1.996 176.496 174.700 -0.333 0.000 1.037 293 T CA 1.195 63.062 62.100 -0.388 0.000 1.146 293 T CB -0.250 68.341 68.868 -0.462 0.000 0.865 293 T HN 0.193 nan 8.240 nan 0.000 0.435 294 L N 0.817 121.757 121.223 -0.472 0.000 2.012 294 L HA -0.148 4.159 4.340 -0.055 0.000 0.210 294 L C 3.085 179.862 176.870 -0.154 0.000 1.073 294 L CA 1.433 56.056 54.840 -0.360 0.000 0.748 294 L CB -0.765 40.998 42.059 -0.493 0.000 0.891 294 L HN 0.259 nan 8.230 nan 0.000 0.431 295 A N -0.998 121.740 122.820 -0.137 0.000 1.933 295 A HA -0.224 4.063 4.320 -0.055 0.000 0.218 295 A C 2.546 180.127 177.584 -0.005 0.000 1.175 295 A CA 1.990 54.011 52.037 -0.026 0.000 0.628 295 A CB -0.630 18.354 19.000 -0.025 0.000 0.814 295 A HN 0.375 nan 8.150 nan 0.000 0.444 296 S N -0.424 115.246 115.700 -0.050 0.000 2.368 296 S HA -0.116 4.320 4.470 -0.055 0.000 0.225 296 S C 1.887 176.493 174.600 0.010 0.000 1.030 296 S CA 1.447 59.635 58.200 -0.020 0.000 0.999 296 S CB -0.507 62.662 63.200 -0.051 0.000 0.844 296 S HN 0.495 nan 8.310 nan 0.000 0.459 297 I N 1.525 122.083 120.570 -0.019 0.000 2.202 297 I HA -0.117 4.019 4.170 -0.055 0.000 0.242 297 I C 2.826 178.993 176.117 0.085 0.000 1.091 297 I CA 1.090 62.395 61.300 0.009 0.000 1.368 297 I CB -0.565 37.403 38.000 -0.054 0.000 1.058 297 I HN 0.358 nan 8.210 nan 0.000 0.410 298 A N 0.824 123.710 122.820 0.111 0.000 1.908 298 A HA -0.280 4.007 4.320 -0.055 0.000 0.218 298 A C 2.203 179.986 177.584 0.332 0.000 1.181 298 A CA 2.173 54.352 52.037 0.236 0.000 0.627 298 A CB -1.040 18.112 19.000 0.254 0.000 0.818 298 A HN 0.563 nan 8.150 nan 0.000 0.445 299 N N -0.470 118.364 118.700 0.223 0.000 2.120 299 N HA -0.220 4.487 4.740 -0.055 0.000 0.188 299 N C 2.047 177.688 175.510 0.217 0.000 1.024 299 N CA 1.564 54.745 53.050 0.219 0.000 0.852 299 N CB -0.208 38.349 38.487 0.117 0.000 1.003 299 N HN 0.542 nan 8.380 nan 0.000 0.424 300 R N 0.571 121.165 120.500 0.157 0.000 2.096 300 R HA -0.022 4.285 4.340 -0.055 0.000 0.235 300 R C 2.464 178.876 176.300 0.186 0.000 1.127 300 R CA 0.910 57.094 56.100 0.139 0.000 0.968 300 R CB -0.129 30.229 30.300 0.096 0.000 0.861 300 R HN 0.258 nan 8.270 nan 0.000 0.440 301 L N -0.980 120.357 121.223 0.189 0.000 2.046 301 L HA -0.199 4.108 4.340 -0.055 0.000 0.208 301 L C 1.999 179.082 176.870 0.354 0.000 1.077 301 L CA 1.374 56.306 54.840 0.153 0.000 0.747 301 L CB -0.505 41.551 42.059 -0.004 0.000 0.896 301 L HN 0.247 nan 8.230 nan 0.000 0.432 302 Y N -0.402 120.139 120.300 0.402 0.000 2.403 302 Y HA -0.190 4.342 4.550 -0.030 0.000 0.291 302 Y C 2.682 178.682 175.900 0.168 0.000 1.143 302 Y CA 1.192 59.482 58.100 0.317 0.000 1.257 302 Y CB -0.114 38.442 38.460 0.161 0.000 0.984 302 Y HN 0.125 nan 8.280 nan 0.000 0.550 303 S N -1.676 114.181 115.700 0.263 0.000 2.527 303 S HA -0.095 4.342 4.470 -0.055 0.000 0.222 303 S C 0.583 175.256 174.600 0.122 0.000 0.985 303 S CA -0.078 58.190 58.200 0.113 0.000 0.921 303 S CB -0.373 62.869 63.200 0.070 0.000 0.772 303 S HN 0.371 nan 8.310 nan 0.000 0.529 304 H N 1.493 120.653 119.070 0.151 0.000 2.928 304 H HA 0.201 4.748 4.556 -0.016 0.000 0.338 304 H C 1.352 176.751 175.328 0.119 0.000 1.047 304 H CA 0.491 56.622 56.048 0.139 0.000 1.435 304 H CB 0.832 30.702 29.762 0.180 0.000 1.428 304 H HN 0.178 nan 8.280 nan 0.000 0.590 305 A N 3.611 126.331 122.820 -0.167 0.000 2.024 305 A HA -0.221 4.066 4.320 -0.055 0.000 0.220 305 A C 2.411 180.084 177.584 0.149 0.000 1.164 305 A CA 1.775 53.800 52.037 -0.020 0.000 0.643 305 A CB -0.684 18.254 19.000 -0.103 0.000 0.806 305 A HN 0.800 nan 8.150 nan 0.000 0.451 306 S N -0.487 115.468 115.700 0.426 0.000 2.469 306 S HA -0.073 4.364 4.470 -0.055 0.000 0.238 306 S C 1.692 176.410 174.600 0.197 0.000 0.998 306 S CA 1.209 59.609 58.200 0.334 0.000 0.957 306 S CB -0.582 62.830 63.200 0.354 0.000 0.764 306 S HN 0.555 nan 8.310 nan 0.000 0.514 307 I N 1.313 121.948 120.570 0.109 0.000 3.059 307 I HA -0.019 4.118 4.170 -0.055 0.000 0.270 307 I C 0.478 176.546 176.117 -0.081 0.000 1.238 307 I CA 0.588 61.775 61.300 -0.188 0.000 1.478 307 I CB -0.277 37.383 38.000 -0.567 0.000 1.097 307 I HN 0.284 nan 8.210 nan 0.000 0.455 308 E N 0.656 120.857 120.200 0.001 0.000 2.883 308 E HA -0.276 4.041 4.350 -0.055 0.000 0.271 308 E C -0.381 176.234 176.600 0.024 0.000 1.049 308 E CA 0.490 56.903 56.400 0.021 0.000 0.817 308 E CB -1.937 27.781 29.700 0.029 0.000 1.407 308 E HN 0.623 nan 8.360 nan 0.000 0.434 309 N N -0.796 117.914 118.700 0.016 0.000 2.610 309 N HA 0.201 4.908 4.740 -0.055 0.000 0.264 309 N C -1.330 174.225 175.510 0.074 0.000 1.348 309 N CA -0.739 52.340 53.050 0.049 0.000 0.819 309 N CB 1.151 39.655 38.487 0.029 0.000 1.521 309 N HN 0.089 nan 8.380 nan 0.000 0.497 310 H N 1.818 120.905 119.070 0.027 0.000 2.741 310 H HA 0.476 5.003 4.556 -0.048 0.000 0.282 310 H C -1.143 174.210 175.328 0.041 0.000 1.122 310 H CA -0.043 56.028 56.048 0.037 0.000 1.293 310 H CB -0.083 29.698 29.762 0.031 0.000 1.415 310 H HN 0.444 nan 8.280 nan 0.000 0.472 311 I N 5.745 126.319 120.570 0.007 0.000 2.499 311 I HA 0.341 4.478 4.170 -0.055 0.000 0.288 311 I C -0.425 175.695 176.117 0.004 0.000 1.048 311 I CA -0.795 60.535 61.300 0.051 0.000 1.062 311 I CB 1.548 39.571 38.000 0.038 0.000 1.238 311 I HN 0.287 nan 8.210 nan 0.000 0.426 312 R N 6.121 126.638 120.500 0.029 0.000 2.750 312 R HA 0.696 5.002 4.340 -0.055 0.000 0.281 312 R C -1.187 175.113 176.300 -0.000 0.000 0.972 312 R CA -0.985 55.133 56.100 0.031 0.000 0.912 312 R CB 2.212 32.559 30.300 0.079 0.000 1.187 312 R HN 0.536 nan 8.270 nan 0.000 0.464 313 L N 1.305 122.532 121.223 0.006 0.000 2.295 313 L HA 0.714 5.021 4.340 -0.055 0.000 0.285 313 L C 0.072 176.962 176.870 0.033 0.000 1.035 313 L CA -1.011 53.827 54.840 -0.003 0.000 0.806 313 L CB 1.804 43.861 42.059 -0.002 0.000 1.214 313 L HN 0.581 nan 8.230 nan 0.000 0.426 314 A N 3.530 126.374 122.820 0.040 0.000 2.311 314 A HA 0.648 4.935 4.320 -0.055 0.000 0.306 314 A C -0.556 177.061 177.584 0.055 0.000 1.189 314 A CA -0.492 51.575 52.037 0.051 0.000 0.791 314 A CB 1.354 20.390 19.000 0.061 0.000 1.172 314 A HN 0.408 nan 8.150 nan 0.000 0.481 315 V N 4.065 124.007 119.914 0.047 0.000 2.455 315 V HA 0.190 4.277 4.120 -0.055 0.000 0.273 315 V C 1.327 177.457 176.094 0.061 0.000 1.045 315 V CA 0.536 62.865 62.300 0.048 0.000 0.976 315 V CB 1.026 32.865 31.823 0.028 0.000 0.993 315 V HN 1.049 nan 8.190 nan 0.000 0.475 316 V N 1.845 121.807 119.914 0.081 0.000 3.643 316 V HA 0.483 4.570 4.120 -0.055 0.000 0.280 316 V C 0.419 176.577 176.094 0.106 0.000 1.351 316 V CA 0.426 62.788 62.300 0.103 0.000 1.073 316 V CB -0.215 31.692 31.823 0.140 0.000 0.863 316 V HN 0.765 nan 8.190 nan 0.000 0.436 317 K N -0.094 120.354 120.400 0.080 0.000 2.572 317 K HA 0.656 4.943 4.320 -0.055 0.000 0.263 317 K C -2.178 174.445 176.600 0.039 0.000 0.932 317 K CA -0.461 55.869 56.287 0.072 0.000 0.838 317 K CB 2.937 35.500 32.500 0.104 0.000 1.366 317 K HN -0.003 nan 8.250 nan 0.000 0.425 318 V N 3.099 123.040 119.914 0.046 0.000 2.638 318 V HA 0.545 4.632 4.120 -0.055 0.000 0.306 318 V C -0.947 175.182 176.094 0.058 0.000 1.052 318 V CA -0.854 61.470 62.300 0.040 0.000 0.885 318 V CB 1.863 33.698 31.823 0.019 0.000 0.999 318 V HN 0.502 nan 8.190 nan 0.000 0.424 319 V N 4.954 124.912 119.914 0.074 0.000 2.531 319 V HA 0.515 4.602 4.120 -0.055 0.000 0.301 319 V C -0.447 175.683 176.094 0.059 0.000 1.034 319 V CA -0.635 61.722 62.300 0.095 0.000 0.865 319 V CB 2.224 34.158 31.823 0.184 0.000 0.995 319 V HN 0.611 nan 8.190 nan 0.000 0.424 320 V N 6.216 126.157 119.914 0.045 0.000 2.398 320 V HA 0.463 4.550 4.120 -0.055 0.000 0.286 320 V C 0.041 176.144 176.094 0.014 0.000 1.026 320 V CA -0.499 61.813 62.300 0.021 0.000 0.868 320 V CB 1.521 33.357 31.823 0.022 0.000 0.982 320 V HN 0.633 nan 8.190 nan 0.000 0.443 321 L N 4.318 125.527 121.223 -0.024 0.000 2.418 321 L HA 0.834 5.141 4.340 -0.055 0.000 0.265 321 L C 0.998 177.858 176.870 -0.016 0.000 1.143 321 L CA 0.398 55.214 54.840 -0.041 0.000 0.809 321 L CB 1.036 43.017 42.059 -0.130 0.000 1.124 321 L HN 0.849 nan 8.230 nan 0.000 0.456 322 G N -0.358 108.442 108.800 -0.000 0.000 2.899 322 G HA2 0.249 4.176 3.960 -0.055 0.000 0.137 322 G HA3 0.249 4.176 3.960 -0.055 0.000 0.137 322 G C -0.165 174.746 174.900 0.018 0.000 1.198 322 G CA 0.323 45.427 45.100 0.008 0.000 1.126 322 G HN 0.469 nan 8.290 nan 0.000 0.589 323 D N -0.011 120.404 120.400 0.025 0.000 2.346 323 D HA 0.455 5.062 4.640 -0.055 0.000 0.248 323 D C 1.161 177.488 176.300 0.044 0.000 1.173 323 D CA 1.282 55.300 54.000 0.030 0.000 0.878 323 D CB -0.793 40.022 40.800 0.025 0.000 0.919 323 D HN 0.867 nan 8.370 nan 0.000 0.513 324 K N 0.090 120.525 120.400 0.058 0.000 2.686 324 K HA 0.474 4.761 4.320 -0.055 0.000 0.244 324 K C 0.992 177.646 176.600 0.091 0.000 1.262 324 K CA 0.850 57.186 56.287 0.082 0.000 1.199 324 K CB -1.846 30.720 32.500 0.111 0.000 1.428 324 K HN 1.228 nan 8.250 nan 0.000 0.247 325 D N -1.352 119.090 120.400 0.069 0.000 2.983 325 D HA 0.085 4.692 4.640 -0.055 0.000 0.225 325 D C 0.740 177.080 176.300 0.067 0.000 1.174 325 D CA 2.009 56.048 54.000 0.066 0.000 0.831 325 D CB -2.694 38.151 40.800 0.075 0.000 1.104 325 D HN 2.368 nan 8.370 nan 0.000 0.421 326 K N -1.662 118.771 120.400 0.056 0.000 4.326 326 K HA 0.086 4.373 4.320 -0.055 0.000 0.299 326 K C 1.699 178.336 176.600 0.061 0.000 1.005 326 K CA 1.930 58.241 56.287 0.041 0.000 0.935 326 K CB -2.692 29.827 32.500 0.032 0.000 1.551 326 K HN 1.855 nan 8.250 nan 0.000 0.438 327 S N -1.174 114.568 115.700 0.071 0.000 2.372 327 S HA 0.073 4.510 4.470 -0.055 0.000 0.227 327 S C 0.840 175.488 174.600 0.080 0.000 1.044 327 S CA 1.993 60.283 58.200 0.150 0.000 1.050 327 S CB -0.506 62.788 63.200 0.157 0.000 0.901 327 S HN 1.986 nan 8.310 nan 0.000 0.447 328 L N -1.475 119.693 121.223 -0.092 0.000 2.540 328 L HA 0.693 4.999 4.340 -0.055 0.000 0.256 328 L C -1.211 175.622 176.870 -0.061 0.000 1.001 328 L CA -0.892 53.898 54.840 -0.083 0.000 0.843 328 L CB 1.641 43.545 42.059 -0.258 0.000 1.436 328 L HN -0.192 nan 8.230 nan 0.000 0.410 329 E N 1.056 121.248 120.200 -0.013 0.000 2.156 329 E HA 0.573 4.890 4.350 -0.055 0.000 0.279 329 E C -1.146 175.441 176.600 -0.022 0.000 0.965 329 E CA -0.931 55.461 56.400 -0.013 0.000 0.789 329 E CB 2.400 32.106 29.700 0.011 0.000 1.098 329 E HN 0.474 nan 8.360 nan 0.000 0.397 330 V N 3.363 123.253 119.914 -0.039 0.000 2.383 330 V HA 0.201 4.287 4.120 -0.055 0.000 0.275 330 V C 0.268 176.348 176.094 -0.024 0.000 1.036 330 V CA -0.267 62.007 62.300 -0.043 0.000 0.889 330 V CB 0.981 32.764 31.823 -0.066 0.000 0.985 330 V HN 0.739 nan 8.190 nan 0.000 0.459 331 S N 4.229 119.921 115.700 -0.013 0.000 2.689 331 S HA 0.520 4.957 4.470 -0.055 0.000 0.306 331 S C 0.511 175.106 174.600 -0.008 0.000 1.104 331 S CA -0.879 57.317 58.200 -0.007 0.000 0.973 331 S CB 1.946 65.148 63.200 0.003 0.000 1.121 331 S HN 0.548 nan 8.310 nan 0.000 0.523 332 K N 0.344 120.740 120.400 -0.007 0.000 2.365 332 K HA 0.058 4.345 4.320 -0.055 0.000 0.199 332 K C 0.388 176.986 176.600 -0.003 0.000 1.045 332 K CA 0.259 56.541 56.287 -0.008 0.000 0.962 332 K CB -0.236 32.258 32.500 -0.010 0.000 0.759 332 K HN 0.529 nan 8.250 nan 0.000 0.469 333 N N 1.224 119.927 118.700 0.004 0.000 2.399 333 N HA 0.019 4.726 4.740 -0.055 0.000 0.259 333 N C 0.429 175.950 175.510 0.019 0.000 1.160 333 N CA 0.035 53.093 53.050 0.013 0.000 0.946 333 N CB 1.266 39.764 38.487 0.018 0.000 1.156 333 N HN 0.067 nan 8.380 nan 0.000 0.489 334 A N 4.326 127.159 122.820 0.022 0.000 1.933 334 A HA -0.090 4.197 4.320 -0.055 0.000 0.218 334 A C 2.092 179.702 177.584 0.044 0.000 1.175 334 A CA 1.767 53.820 52.037 0.027 0.000 0.628 334 A CB -0.630 18.389 19.000 0.032 0.000 0.814 334 A HN 0.728 nan 8.150 nan 0.000 0.444 335 A N -1.150 121.702 122.820 0.053 0.000 1.930 335 A HA -0.049 4.237 4.320 -0.055 0.000 0.217 335 A C 2.297 179.914 177.584 0.055 0.000 1.175 335 A CA 2.208 54.279 52.037 0.057 0.000 0.627 335 A CB -1.091 17.944 19.000 0.058 0.000 0.815 335 A HN 0.419 nan 8.150 nan 0.000 0.443 336 T N -0.417 114.166 114.554 0.048 0.000 2.812 336 T HA -0.086 4.231 4.350 -0.055 0.000 0.264 336 T C 2.023 176.760 174.700 0.061 0.000 1.042 336 T CA 1.795 63.925 62.100 0.049 0.000 1.140 336 T CB -0.481 68.410 68.868 0.039 0.000 0.870 336 T HN 0.524 nan 8.240 nan 0.000 0.445 337 T N 2.582 117.167 114.554 0.052 0.000 2.720 337 T HA -0.075 4.242 4.350 -0.055 0.000 0.268 337 T C 1.881 176.647 174.700 0.110 0.000 1.037 337 T CA 0.917 63.051 62.100 0.057 0.000 1.144 337 T CB -0.472 68.403 68.868 0.012 0.000 0.864 337 T HN 0.107 nan 8.240 nan 0.000 0.444 338 L N 1.447 122.733 121.223 0.106 0.000 2.017 338 L HA -0.015 4.292 4.340 -0.055 0.000 0.208 338 L C 2.380 179.350 176.870 0.167 0.000 1.073 338 L CA 1.920 56.855 54.840 0.159 0.000 0.745 338 L CB -0.579 41.547 42.059 0.112 0.000 0.894 338 L HN 0.102 nan 8.230 nan 0.000 0.432 339 K N -0.765 119.702 120.400 0.112 0.000 2.032 339 K HA -0.223 4.064 4.320 -0.055 0.000 0.209 339 K C 1.887 178.556 176.600 0.115 0.000 1.048 339 K CA 1.897 58.239 56.287 0.092 0.000 0.927 339 K CB -0.136 32.404 32.500 0.065 0.000 0.712 339 K HN 0.420 nan 8.250 nan 0.000 0.441 340 N N 0.100 118.881 118.700 0.135 0.000 2.216 340 N HA -0.137 4.570 4.740 -0.055 0.000 0.183 340 N C 1.584 177.238 175.510 0.239 0.000 1.017 340 N CA 0.893 54.038 53.050 0.159 0.000 0.861 340 N CB -0.379 38.187 38.487 0.131 0.000 0.986 340 N HN 0.189 nan 8.380 nan 0.000 0.428 341 F N 1.816 121.825 119.950 0.098 0.000 2.146 341 F HA -0.127 4.367 4.527 -0.055 0.000 0.298 341 F C 2.178 178.119 175.800 0.236 0.000 1.096 341 F CA 0.775 58.854 58.000 0.132 0.000 1.275 341 F CB -0.571 38.453 39.000 0.038 0.000 1.008 341 F HN -0.013 nan 8.300 nan 0.000 0.480 342 c N 0.987 119.608 118.600 0.035 0.000 2.413 342 c HA -0.166 4.371 4.570 -0.055 0.000 0.277 342 c C 2.707 176.798 174.090 0.001 0.000 1.265 342 c CA 1.279 57.574 56.329 -0.057 0.000 1.752 342 c CB -1.168 41.363 42.510 0.035 0.000 1.998 342 c HN 0.448 nan 8.230 nan 0.000 0.489 343 K N -0.800 119.648 120.400 0.079 0.000 2.025 343 K HA -0.185 4.102 4.320 -0.055 0.000 0.207 343 K C 1.891 178.587 176.600 0.160 0.000 1.049 343 K CA 1.674 58.025 56.287 0.108 0.000 0.933 343 K CB -0.294 32.273 32.500 0.112 0.000 0.714 343 K HN 0.677 nan 8.250 nan 0.000 0.438 344 W N 2.949 124.258 121.300 0.016 0.000 2.335 344 W HA -0.301 4.325 4.660 -0.056 0.000 0.311 344 W C 2.230 178.803 176.519 0.091 0.000 1.213 344 W CA 2.318 59.718 57.345 0.090 0.000 1.274 344 W CB -0.032 29.498 29.460 0.118 0.000 1.148 344 W HN 0.154 nan 8.180 nan 0.000 0.498 345 Q N -1.491 118.384 119.800 0.126 0.000 2.172 345 Q HA -0.251 4.056 4.340 -0.055 0.000 0.200 345 Q C 2.198 178.218 176.000 0.034 0.000 0.964 345 Q CA 2.172 57.972 55.803 -0.005 0.000 0.855 345 Q CB -1.495 27.086 28.738 -0.263 0.000 0.918 345 Q HN 0.535 nan 8.270 nan 0.000 0.444 346 H N 0.081 119.110 119.070 -0.069 0.000 2.357 346 H HA -0.099 4.423 4.556 -0.056 0.000 0.301 346 H C 1.829 177.063 175.328 -0.156 0.000 1.082 346 H CA 1.862 57.856 56.048 -0.090 0.000 1.342 346 H CB 0.308 30.030 29.762 -0.067 0.000 1.389 346 H HN 0.453 nan 8.280 nan 0.000 0.511 347 Q N 0.367 120.055 119.800 -0.187 0.000 2.170 347 Q HA -0.151 4.156 4.340 -0.055 0.000 0.203 347 Q C 1.258 176.923 176.000 -0.558 0.000 0.976 347 Q CA 1.756 57.347 55.803 -0.354 0.000 0.858 347 Q CB -0.174 28.366 28.738 -0.330 0.000 0.907 347 Q HN 0.599 nan 8.270 nan 0.000 0.433 348 H N -1.016 117.780 119.070 -0.457 0.000 2.539 348 H HA 0.232 4.755 4.556 -0.055 0.000 0.269 348 H C -0.145 175.019 175.328 -0.274 0.000 0.980 348 H CA -0.100 55.691 56.048 -0.427 0.000 1.152 348 H CB 0.244 29.570 29.762 -0.726 0.000 1.407 348 H HN 0.119 nan 8.280 nan 0.000 0.564 349 N N 1.318 119.846 118.700 -0.286 0.000 2.503 349 N HA -0.013 4.693 4.740 -0.055 0.000 0.267 349 N C -0.487 174.754 175.510 -0.448 0.000 1.214 349 N CA -0.039 52.669 53.050 -0.570 0.000 0.959 349 N CB 0.727 38.730 38.487 -0.807 0.000 1.142 349 N HN 0.150 nan 8.380 nan 0.000 0.455 350 Q N 2.401 121.932 119.800 -0.448 0.000 2.349 350 Q HA 0.276 4.583 4.340 -0.055 0.000 0.254 350 Q C -0.275 175.630 176.000 -0.159 0.000 0.980 350 Q CA -0.386 55.183 55.803 -0.391 0.000 0.924 350 Q CB 0.899 29.183 28.738 -0.757 0.000 1.209 350 Q HN 0.506 nan 8.270 nan 0.000 0.445 351 L N 0.964 122.099 121.223 -0.147 0.000 2.439 351 L HA 0.466 4.773 4.340 -0.055 0.000 0.269 351 L C 0.812 177.614 176.870 -0.113 0.000 1.179 351 L CA 0.002 54.803 54.840 -0.066 0.000 0.828 351 L CB 0.443 42.443 42.059 -0.098 0.000 1.106 351 L HN 0.817 nan 8.230 nan 0.000 0.467 352 G N 1.760 110.406 108.800 -0.257 0.000 3.421 352 G HA2 -0.171 3.756 3.960 -0.055 0.000 0.686 352 G HA3 -0.171 3.756 3.960 -0.055 0.000 0.686 352 G C 0.041 174.668 174.900 -0.454 0.000 1.056 352 G CA -0.502 44.432 45.100 -0.277 0.000 0.891 352 G HN 0.769 nan 8.290 nan 0.000 0.514 353 D N 1.001 121.090 120.400 -0.518 0.000 2.350 353 D HA -0.077 4.530 4.640 -0.055 0.000 0.216 353 D C 2.163 178.392 176.300 -0.118 0.000 0.968 353 D CA 1.187 54.918 54.000 -0.448 0.000 0.894 353 D CB 0.164 40.815 40.800 -0.250 0.000 0.909 353 D HN 0.658 nan 8.370 nan 0.000 0.520 354 D N -1.268 119.083 120.400 -0.081 0.000 2.269 354 D HA -0.183 4.424 4.640 -0.055 0.000 0.208 354 D C 0.993 177.304 176.300 0.018 0.000 0.963 354 D CA 0.347 54.333 54.000 -0.023 0.000 0.864 354 D CB -0.767 40.013 40.800 -0.034 0.000 0.936 354 D HN 0.287 nan 8.370 nan 0.000 0.505 355 H N 1.736 120.790 119.070 -0.028 0.000 2.848 355 H HA 0.025 4.547 4.556 -0.056 0.000 0.341 355 H C 0.922 176.280 175.328 0.050 0.000 1.060 355 H CA 0.500 56.554 56.048 0.011 0.000 1.444 355 H CB 1.038 30.806 29.762 0.010 0.000 1.446 355 H HN 0.100 nan 8.280 nan 0.000 0.583 356 E N 3.011 123.197 120.200 -0.023 0.000 2.130 356 E HA -0.192 4.125 4.350 -0.055 0.000 0.196 356 E C 0.464 177.212 176.600 0.247 0.000 0.998 356 E CA 1.201 57.657 56.400 0.093 0.000 0.806 356 E CB 0.230 29.931 29.700 0.002 0.000 0.738 356 E HN 0.685 nan 8.360 nan 0.000 0.459 357 E N -0.025 120.460 120.200 0.475 0.000 2.496 357 E HA 0.022 4.339 4.350 -0.055 0.000 0.200 357 E C -0.500 176.191 176.600 0.151 0.000 1.016 357 E CA -0.196 56.380 56.400 0.294 0.000 0.962 357 E CB 0.223 30.067 29.700 0.239 0.000 1.071 357 E HN 0.195 nan 8.360 nan 0.000 0.457 358 H N 0.661 119.771 119.070 0.066 0.000 2.767 358 H HA 0.085 4.608 4.556 -0.055 0.000 0.316 358 H C -0.837 174.474 175.328 -0.029 0.000 1.059 358 H CA -0.310 55.658 56.048 -0.132 0.000 1.461 358 H CB 0.142 29.858 29.762 -0.077 0.000 1.475 358 H HN -0.005 nan 8.280 nan 0.000 0.531 359 Y N 1.909 121.893 120.300 -0.526 0.000 2.446 359 Y HA 0.326 4.843 4.550 -0.055 0.000 0.338 359 Y C 0.403 176.039 175.900 -0.439 0.000 1.055 359 Y CA -1.278 56.637 58.100 -0.308 0.000 1.101 359 Y CB 0.950 39.332 38.460 -0.130 0.000 1.221 359 Y HN 0.509 nan 8.280 nan 0.000 0.460 360 D N 1.477 121.907 120.400 0.049 0.000 2.271 360 D HA 0.238 4.845 4.640 -0.055 0.000 0.206 360 D C 0.122 176.502 176.300 0.133 0.000 0.967 360 D CA 0.987 55.047 54.000 0.100 0.000 0.867 360 D CB 0.439 41.321 40.800 0.137 0.000 0.960 360 D HN 0.649 nan 8.370 nan 0.000 0.509 361 A N -0.070 122.855 122.820 0.174 0.000 2.549 361 A HA 0.719 5.006 4.320 -0.055 0.000 0.297 361 A C -1.473 176.202 177.584 0.150 0.000 1.061 361 A CA -0.476 51.656 52.037 0.159 0.000 0.690 361 A CB 1.945 21.008 19.000 0.105 0.000 1.287 361 A HN 0.027 nan 8.150 nan 0.000 0.402 362 A N 1.818 124.727 122.820 0.149 0.000 2.355 362 A HA 0.760 5.047 4.320 -0.055 0.000 0.317 362 A C -0.915 176.863 177.584 0.323 0.000 1.094 362 A CA -0.417 51.699 52.037 0.131 0.000 0.764 362 A CB 0.671 19.695 19.000 0.039 0.000 1.230 362 A HN 0.743 nan 8.150 nan 0.000 0.448 363 I N 2.959 123.665 120.570 0.226 0.000 2.418 363 I HA 0.340 4.477 4.170 -0.055 0.000 0.287 363 I C -0.782 175.165 176.117 -0.282 0.000 1.008 363 I CA -0.568 60.714 61.300 -0.030 0.000 1.104 363 I CB 1.180 39.094 38.000 -0.144 0.000 1.264 363 I HN 0.598 nan 8.210 nan 0.000 0.438 364 L N 7.137 127.902 121.223 -0.763 0.000 2.289 364 L HA 0.586 4.893 4.340 -0.055 0.000 0.285 364 L C -1.243 175.212 176.870 -0.693 0.000 1.049 364 L CA 0.200 54.481 54.840 -0.931 0.000 0.804 364 L CB 0.782 41.868 42.059 -1.622 0.000 1.195 364 L HN 0.227 nan 8.230 nan 0.000 0.428 365 F N 3.237 123.033 119.950 -0.256 0.000 2.436 365 F HA 0.672 5.162 4.527 -0.062 0.000 0.340 365 F C 0.582 176.312 175.800 -0.117 0.000 1.113 365 F CA -0.402 57.518 58.000 -0.134 0.000 1.022 365 F CB 2.054 41.013 39.000 -0.067 0.000 1.128 365 F HN 0.484 nan 8.300 nan 0.000 0.466 366 T N 1.986 116.587 114.554 0.079 0.000 2.903 366 T HA 0.369 4.686 4.350 -0.055 0.000 0.299 366 T C 0.738 175.483 174.700 0.075 0.000 1.093 366 T CA -0.710 61.414 62.100 0.040 0.000 1.002 366 T CB 1.340 70.187 68.868 -0.035 0.000 1.127 366 T HN 0.566 nan 8.240 nan 0.000 0.488 367 R N 1.187 121.720 120.500 0.055 0.000 2.275 367 R HA 0.181 4.488 4.340 -0.055 0.000 0.199 367 R C 0.352 176.661 176.300 0.015 0.000 0.989 367 R CA 0.113 56.238 56.100 0.042 0.000 1.016 367 R CB -0.050 30.260 30.300 0.016 0.000 0.918 367 R HN 0.607 nan 8.270 nan 0.000 0.473 368 E N 1.831 122.032 120.200 0.003 0.000 2.442 368 E HA -0.099 4.218 4.350 -0.055 0.000 0.262 368 E C -0.309 176.289 176.600 -0.004 0.000 1.004 368 E CA 0.255 56.650 56.400 -0.007 0.000 0.928 368 E CB 0.410 30.100 29.700 -0.017 0.000 0.937 368 E HN -0.034 nan 8.360 nan 0.000 0.446 369 D N 3.476 123.872 120.400 -0.006 0.000 2.359 369 D HA 0.063 4.670 4.640 -0.055 0.000 0.250 369 D C -0.315 175.980 176.300 -0.009 0.000 1.264 369 D CA -0.100 53.897 54.000 -0.005 0.000 0.911 369 D CB -0.185 40.610 40.800 -0.009 0.000 1.056 369 D HN 0.232 nan 8.370 nan 0.000 0.499 370 L N 3.113 124.332 121.223 -0.007 0.000 2.397 370 L HA 0.271 4.578 4.340 -0.055 0.000 0.271 370 L C -0.006 176.858 176.870 -0.011 0.000 1.148 370 L CA -0.607 54.228 54.840 -0.008 0.000 0.825 370 L CB 0.922 42.977 42.059 -0.006 0.000 1.117 370 L HN 0.395 nan 8.230 nan 0.000 0.456 371 c N 2.332 120.925 118.600 -0.011 0.000 2.408 371 c HA 0.739 5.276 4.570 -0.055 0.000 0.321 371 c C 0.862 174.943 174.090 -0.015 0.000 1.245 371 c CA -0.715 55.600 56.329 -0.023 0.000 1.523 371 c CB 0.790 43.284 42.510 -0.028 0.000 2.178 371 c HN 0.976 nan 8.230 nan 0.000 0.488 372 G N 1.052 109.825 108.800 -0.045 0.000 2.702 372 G HA2 0.339 4.266 3.960 -0.055 0.000 0.254 372 G HA3 0.339 4.266 3.960 -0.055 0.000 0.254 372 G C 0.985 175.852 174.900 -0.056 0.000 1.380 372 G CA -0.074 45.007 45.100 -0.031 0.000 1.042 372 G HN 0.886 nan 8.290 nan 0.000 0.557 373 H N -1.204 117.904 119.070 0.063 0.000 2.387 373 H HA -0.134 4.388 4.556 -0.057 0.000 0.299 373 H C 1.574 176.961 175.328 0.099 0.000 1.099 373 H CA 1.954 58.044 56.048 0.070 0.000 1.315 373 H CB -0.274 29.532 29.762 0.073 0.000 1.380 373 H HN 0.630 nan 8.280 nan 0.000 0.513 374 H N 0.221 119.087 119.070 -0.339 0.000 2.594 374 H HA 0.224 4.746 4.556 -0.056 0.000 0.274 374 H C 0.080 175.333 175.328 -0.125 0.000 0.982 374 H CA 0.763 56.718 56.048 -0.154 0.000 1.228 374 H CB 1.152 30.834 29.762 -0.133 0.000 1.447 374 H HN 0.409 nan 8.280 nan 0.000 0.485 375 S N -1.211 114.385 115.700 -0.173 0.000 2.588 375 S HA 0.206 4.643 4.470 -0.055 0.000 0.269 375 S C 0.160 174.707 174.600 -0.089 0.000 1.157 375 S CA -0.443 57.674 58.200 -0.139 0.000 0.824 375 S CB 0.982 64.171 63.200 -0.018 0.000 1.126 375 S HN 0.253 nan 8.310 nan 0.000 0.464 376 c N 1.930 120.490 118.600 -0.066 0.000 2.613 376 c HA 0.249 4.786 4.570 -0.055 0.000 0.273 376 c C 1.592 175.665 174.090 -0.029 0.000 1.304 376 c CA -0.156 56.147 56.329 -0.043 0.000 1.702 376 c CB -1.742 40.747 42.510 -0.036 0.000 1.792 376 c HN 0.839 nan 8.230 nan 0.000 0.588 377 D N 1.284 121.668 120.400 -0.026 0.000 2.221 377 D HA -0.069 4.538 4.640 -0.055 0.000 0.204 377 D C 1.078 177.365 176.300 -0.022 0.000 0.982 377 D CA 0.962 54.951 54.000 -0.018 0.000 0.857 377 D CB -0.401 40.392 40.800 -0.012 0.000 0.934 377 D HN 0.422 nan 8.370 nan 0.000 0.475 378 T N 0.730 115.267 114.554 -0.028 0.000 2.933 378 T HA 0.033 4.350 4.350 -0.055 0.000 0.306 378 T C 1.486 176.182 174.700 -0.008 0.000 1.045 378 T CA 0.227 62.315 62.100 -0.020 0.000 1.143 378 T CB 0.914 69.775 68.868 -0.012 0.000 1.003 378 T HN 0.045 nan 8.240 nan 0.000 0.540 379 L N 1.465 122.684 121.223 -0.007 0.000 2.858 379 L HA 0.432 4.739 4.340 -0.055 0.000 0.251 379 L C 1.171 178.048 176.870 0.012 0.000 1.149 379 L CA -0.220 54.625 54.840 0.010 0.000 0.955 379 L CB 0.343 42.415 42.059 0.020 0.000 1.289 379 L HN 0.878 nan 8.230 nan 0.000 0.542 380 G N 0.079 108.891 108.800 0.020 0.000 2.547 380 G HA2 0.547 4.474 3.960 -0.055 0.000 0.291 380 G HA3 0.547 4.474 3.960 -0.055 0.000 0.291 380 G C -1.907 173.047 174.900 0.090 0.000 1.471 380 G CA -0.411 44.712 45.100 0.038 0.000 0.798 380 G HN -0.166 nan 8.290 nan 0.000 0.504 381 M N 0.190 119.847 119.600 0.095 0.000 2.465 381 M HA 0.723 5.170 4.480 -0.055 0.000 0.284 381 M C -1.400 174.973 176.300 0.123 0.000 1.212 381 M CA -0.538 54.836 55.300 0.123 0.000 0.910 381 M CB 2.281 34.934 32.600 0.089 0.000 1.725 381 M HN 1.682 nan 8.290 nan 0.000 0.477 382 A N 2.221 125.115 122.820 0.122 0.000 2.605 382 A HA 0.627 4.913 4.320 -0.055 0.000 0.294 382 A C -1.820 175.769 177.584 0.009 0.000 1.062 382 A CA -0.854 51.243 52.037 0.100 0.000 0.682 382 A CB 1.338 20.435 19.000 0.161 0.000 1.278 382 A HN 0.732 nan 8.150 nan 0.000 0.410 383 D N 0.270 120.675 120.400 0.008 0.000 2.361 383 D HA 0.366 4.973 4.640 -0.055 0.000 0.239 383 D C -0.002 176.263 176.300 -0.058 0.000 1.200 383 D CA 0.258 54.231 54.000 -0.044 0.000 0.915 383 D CB 1.055 41.846 40.800 -0.015 0.000 1.170 383 D HN 0.222 nan 8.370 nan 0.000 0.444 384 V N 0.590 120.440 119.914 -0.105 0.000 2.383 384 V HA 0.489 4.576 4.120 -0.055 0.000 0.275 384 V C 1.222 177.281 176.094 -0.059 0.000 1.036 384 V CA 0.264 62.505 62.300 -0.100 0.000 0.889 384 V CB 0.679 32.404 31.823 -0.164 0.000 0.985 384 V HN 0.890 nan 8.190 nan 0.000 0.459 385 G N 4.113 112.880 108.800 -0.056 0.000 2.157 385 G HA2 -0.261 3.666 3.960 -0.055 0.000 0.248 385 G HA3 -0.261 3.666 3.960 -0.055 0.000 0.248 385 G C 0.629 175.644 174.900 0.193 0.000 0.979 385 G CA 0.398 45.544 45.100 0.078 0.000 0.650 385 G HN 1.030 nan 8.290 nan 0.000 0.529 386 T N -1.475 113.138 114.554 0.098 0.000 3.206 386 T HA 0.449 4.766 4.350 -0.055 0.000 0.253 386 T C 2.033 176.810 174.700 0.128 0.000 1.042 386 T CA 0.526 62.683 62.100 0.094 0.000 0.931 386 T CB 0.277 69.173 68.868 0.046 0.000 1.029 386 T HN 0.453 nan 8.240 nan 0.000 0.564 387 I N 0.244 120.923 120.570 0.183 0.000 2.530 387 I HA -0.106 4.031 4.170 -0.055 0.000 0.257 387 I C 1.037 177.252 176.117 0.162 0.000 1.179 387 I CA 0.939 62.338 61.300 0.165 0.000 1.440 387 I CB 0.071 38.173 38.000 0.170 0.000 1.087 387 I HN 0.381 nan 8.210 nan 0.000 0.440 388 c N 0.299 119.000 118.600 0.167 0.000 2.760 388 c HA 0.316 4.853 4.570 -0.055 0.000 0.293 388 c C 0.759 174.907 174.090 0.096 0.000 1.383 388 c CA -0.400 56.006 56.329 0.128 0.000 1.771 388 c CB -1.205 41.370 42.510 0.110 0.000 2.353 388 c HN 0.261 nan 8.230 nan 0.000 0.578 389 S N 2.511 118.264 115.700 0.088 0.000 2.505 389 S HA 0.217 4.654 4.470 -0.055 0.000 0.280 389 S C -1.680 172.960 174.600 0.067 0.000 1.197 389 S CA -0.460 57.774 58.200 0.057 0.000 1.138 389 S CB 0.978 64.195 63.200 0.029 0.000 1.010 389 S HN 0.255 nan 8.310 nan 0.000 0.480 390 P HA -0.221 nan 4.420 nan 0.000 0.217 390 P C 1.603 178.990 177.300 0.145 0.000 1.151 390 P CA 1.054 64.245 63.100 0.152 0.000 0.849 390 P CB 0.151 31.987 31.700 0.227 0.000 0.787 391 E N -0.882 119.298 120.200 -0.034 0.000 2.274 391 E HA -0.124 4.193 4.350 -0.055 0.000 0.194 391 E C 1.167 177.732 176.600 -0.058 0.000 0.996 391 E CA 0.997 57.272 56.400 -0.208 0.000 0.840 391 E CB -0.321 29.118 29.700 -0.436 0.000 0.772 391 E HN 0.203 nan 8.360 nan 0.000 0.491 392 R N 0.655 121.149 120.500 -0.009 0.000 2.596 392 R HA 0.195 4.502 4.340 -0.055 0.000 0.369 392 R C 0.103 176.434 176.300 0.053 0.000 1.042 392 R CA -0.052 56.058 56.100 0.017 0.000 1.120 392 R CB 0.557 30.859 30.300 0.002 0.000 1.353 392 R HN -0.039 nan 8.270 nan 0.000 0.564 393 S N 1.467 117.211 115.700 0.074 0.000 3.363 393 S HA 0.288 4.725 4.470 -0.055 0.000 0.267 393 S C -0.130 174.541 174.600 0.118 0.000 1.288 393 S CA -0.393 57.866 58.200 0.099 0.000 0.948 393 S CB -0.770 62.497 63.200 0.113 0.000 1.397 393 S HN 0.394 nan 8.310 nan 0.000 0.493 394 c N 1.627 120.303 118.600 0.128 0.000 3.239 394 c HA 0.964 5.501 4.570 -0.055 0.000 0.329 394 c C -0.412 173.802 174.090 0.207 0.000 1.252 394 c CA -1.045 55.402 56.329 0.197 0.000 1.323 394 c CB 0.599 43.203 42.510 0.156 0.000 1.663 394 c HN 0.805 nan 8.230 nan 0.000 0.487 395 A N 0.897 123.862 122.820 0.243 0.000 2.572 395 A HA 0.966 5.253 4.320 -0.055 0.000 0.295 395 A C -0.707 176.871 177.584 -0.009 0.000 1.072 395 A CA -0.185 51.921 52.037 0.114 0.000 0.691 395 A CB 1.379 20.418 19.000 0.064 0.000 1.291 395 A HN 2.447 nan 8.150 nan 0.000 0.404 396 V N -0.388 119.487 119.914 -0.065 0.000 2.628 396 V HA 0.873 4.960 4.120 -0.055 0.000 0.306 396 V C -0.837 175.144 176.094 -0.188 0.000 1.045 396 V CA -0.788 61.387 62.300 -0.207 0.000 0.905 396 V CB 1.479 33.219 31.823 -0.137 0.000 0.997 396 V HN 0.655 nan 8.190 nan 0.000 0.436 397 I N 2.728 123.126 120.570 -0.288 0.000 2.499 397 I HA 0.476 4.613 4.170 -0.055 0.000 0.288 397 I C -0.116 175.952 176.117 -0.082 0.000 1.048 397 I CA -0.341 60.834 61.300 -0.208 0.000 1.062 397 I CB 1.838 39.587 38.000 -0.418 0.000 1.238 397 I HN 0.981 nan 8.210 nan 0.000 0.426 398 E N 4.589 124.787 120.200 -0.003 0.000 2.129 398 E HA 0.072 4.389 4.350 -0.055 0.000 0.283 398 E C -0.643 176.023 176.600 0.110 0.000 1.080 398 E CA -0.398 56.028 56.400 0.044 0.000 0.867 398 E CB 0.746 30.465 29.700 0.030 0.000 1.056 398 E HN 0.505 nan 8.360 nan 0.000 0.404 399 D N 4.074 124.577 120.400 0.172 0.000 2.344 399 D HA -0.040 4.567 4.640 -0.055 0.000 0.253 399 D C 0.261 176.653 176.300 0.154 0.000 1.255 399 D CA -0.268 53.870 54.000 0.230 0.000 0.894 399 D CB 0.791 41.791 40.800 0.333 0.000 1.067 399 D HN 0.467 nan 8.370 nan 0.000 0.492 400 D N 2.711 123.186 120.400 0.125 0.000 2.350 400 D HA 0.099 4.706 4.640 -0.055 0.000 0.213 400 D C 1.589 177.914 176.300 0.041 0.000 1.031 400 D CA 0.427 54.469 54.000 0.070 0.000 0.861 400 D CB -0.233 40.608 40.800 0.069 0.000 0.926 400 D HN 0.575 nan 8.370 nan 0.000 0.520 401 G N 0.802 109.663 108.800 0.102 0.000 2.184 401 G HA2 -0.328 3.599 3.960 -0.055 0.000 0.264 401 G HA3 -0.328 3.599 3.960 -0.055 0.000 0.264 401 G C 0.841 175.731 174.900 -0.017 0.000 0.975 401 G CA 0.959 46.115 45.100 0.094 0.000 0.642 401 G HN 0.532 nan 8.290 nan 0.000 0.536 402 L N -4.915 116.224 121.223 -0.139 0.000 2.694 402 L HA 0.543 4.850 4.340 -0.055 0.000 0.228 402 L C 1.533 178.064 176.870 -0.565 0.000 1.048 402 L CA 0.169 54.768 54.840 -0.401 0.000 0.887 402 L CB 0.051 41.751 42.059 -0.599 0.000 1.265 402 L HN 0.058 nan 8.230 nan 0.000 0.492 403 H N 0.404 119.439 119.070 -0.057 0.000 2.916 403 H HA 0.475 4.991 4.556 -0.068 0.000 0.262 403 H C 1.833 177.113 175.328 -0.080 0.000 1.178 403 H CA 0.352 56.328 56.048 -0.119 0.000 1.090 403 H CB 0.944 30.728 29.762 0.038 0.000 1.657 403 H HN 0.326 nan 8.280 nan 0.000 0.601 404 A N 1.274 124.119 122.820 0.042 0.000 1.940 404 A HA -0.099 4.188 4.320 -0.055 0.000 0.219 404 A C 2.536 180.168 177.584 0.080 0.000 1.176 404 A CA 1.687 53.787 52.037 0.104 0.000 0.631 404 A CB -0.448 18.642 19.000 0.150 0.000 0.814 404 A HN 0.375 nan 8.150 nan 0.000 0.446 405 A N -1.016 121.771 122.820 -0.054 0.000 1.930 405 A HA 0.001 4.288 4.320 -0.055 0.000 0.217 405 A C 2.052 179.718 177.584 0.136 0.000 1.175 405 A CA 1.245 53.270 52.037 -0.018 0.000 0.627 405 A CB -0.755 18.163 19.000 -0.136 0.000 0.815 405 A HN 0.570 nan 8.150 nan 0.000 0.443 406 F N 0.337 120.312 119.950 0.042 0.000 2.134 406 F HA -0.179 4.247 4.527 -0.169 0.000 0.299 406 F C 2.787 178.613 175.800 0.043 0.000 1.097 406 F CA 1.162 59.163 58.000 0.001 0.000 1.264 406 F CB -0.592 38.392 39.000 -0.027 0.000 1.001 406 F HN 0.171 nan 8.300 nan 0.000 0.479 407 T N 0.025 114.731 114.554 0.252 0.000 2.746 407 T HA -0.163 4.154 4.350 -0.055 0.000 0.267 407 T C 2.072 176.885 174.700 0.189 0.000 1.039 407 T CA 1.210 63.409 62.100 0.166 0.000 1.142 407 T CB -0.623 68.313 68.868 0.113 0.000 0.866 407 T HN 0.023 nan 8.240 nan 0.000 0.444 408 V N 1.769 121.794 119.914 0.185 0.000 2.287 408 V HA -0.209 3.878 4.120 -0.055 0.000 0.248 408 V C 2.918 179.171 176.094 0.264 0.000 1.053 408 V CA 1.818 64.227 62.300 0.182 0.000 1.027 408 V CB -1.254 30.694 31.823 0.208 0.000 0.646 408 V HN 0.553 nan 8.190 nan 0.000 0.447 409 A N -0.726 122.284 122.820 0.316 0.000 1.902 409 A HA -0.315 3.972 4.320 -0.055 0.000 0.217 409 A C 2.091 179.915 177.584 0.400 0.000 1.181 409 A CA 2.379 54.678 52.037 0.436 0.000 0.623 409 A CB -0.896 18.254 19.000 0.250 0.000 0.818 409 A HN 0.785 nan 8.150 nan 0.000 0.443 410 H N -0.354 118.811 119.070 0.158 0.000 2.321 410 H HA -0.103 4.415 4.556 -0.064 0.000 0.300 410 H C 1.974 177.325 175.328 0.038 0.000 1.087 410 H CA 1.861 57.950 56.048 0.068 0.000 1.319 410 H CB 0.126 29.901 29.762 0.022 0.000 1.379 410 H HN 0.403 nan 8.280 nan 0.000 0.501 411 E N 0.498 120.875 120.200 0.296 0.000 2.106 411 E HA -0.117 4.200 4.350 -0.055 0.000 0.192 411 E C 2.523 179.224 176.600 0.169 0.000 0.984 411 E CA 0.923 57.478 56.400 0.259 0.000 0.806 411 E CB -0.147 29.687 29.700 0.223 0.000 0.750 411 E HN 0.631 nan 8.360 nan 0.000 0.458 412 I N 1.132 121.807 120.570 0.174 0.000 2.286 412 I HA -0.190 3.947 4.170 -0.055 0.000 0.248 412 I C 2.460 178.642 176.117 0.108 0.000 1.115 412 I CA 1.217 62.594 61.300 0.130 0.000 1.392 412 I CB -0.618 37.448 38.000 0.111 0.000 1.065 412 I HN 0.112 nan 8.210 nan 0.000 0.418 413 G N 0.311 109.207 108.800 0.160 0.000 2.446 413 G HA2 -0.273 3.654 3.960 -0.055 0.000 0.217 413 G HA3 -0.273 3.654 3.960 -0.055 0.000 0.217 413 G C 1.497 176.316 174.900 -0.135 0.000 1.168 413 G CA 0.800 45.907 45.100 0.012 0.000 0.771 413 G HN 0.350 nan 8.290 nan 0.000 0.551 414 H N 0.552 119.568 119.070 -0.091 0.000 2.319 414 H HA -0.003 4.524 4.556 -0.048 0.000 0.299 414 H C 2.782 178.021 175.328 -0.149 0.000 1.092 414 H CA 1.162 57.130 56.048 -0.133 0.000 1.302 414 H CB -0.547 29.169 29.762 -0.076 0.000 1.373 414 H HN 0.265 nan 8.280 nan 0.000 0.497 415 L N 0.325 121.573 121.223 0.042 0.000 2.127 415 L HA -0.176 4.130 4.340 -0.055 0.000 0.211 415 L C 1.981 178.752 176.870 -0.164 0.000 1.089 415 L CA 0.815 55.649 54.840 -0.011 0.000 0.757 415 L CB -0.392 41.690 42.059 0.038 0.000 0.899 415 L HN 0.150 nan 8.230 nan 0.000 0.434 416 L N -0.211 120.839 121.223 -0.288 0.000 2.660 416 L HA 0.125 4.432 4.340 -0.055 0.000 0.238 416 L C 1.336 177.431 176.870 -1.292 0.000 1.161 416 L CA 0.494 54.932 54.840 -0.671 0.000 0.937 416 L CB -0.369 41.490 42.059 -0.333 0.000 1.122 416 L HN 0.463 nan 8.230 nan 0.000 0.435 417 G N -0.323 107.957 108.800 -0.868 0.000 2.157 417 G HA2 -0.241 3.685 3.960 -0.055 0.000 0.239 417 G HA3 -0.241 3.685 3.960 -0.055 0.000 0.239 417 G C 0.181 174.899 174.900 -0.303 0.000 0.982 417 G CA -0.452 44.262 45.100 -0.643 0.000 0.650 417 G HN 0.202 nan 8.290 nan 0.000 0.527 418 L N 1.699 122.784 121.223 -0.230 0.000 2.349 418 L HA 0.530 4.837 4.340 -0.055 0.000 0.275 418 L C 0.908 177.747 176.870 -0.051 0.000 1.115 418 L CA -0.398 54.364 54.840 -0.129 0.000 0.820 418 L CB 1.344 43.313 42.059 -0.149 0.000 1.135 418 L HN 0.163 nan 8.230 nan 0.000 0.445 419 S N 0.182 115.843 115.700 -0.066 0.000 2.707 419 S HA 0.319 4.756 4.470 -0.055 0.000 0.276 419 S C -0.257 174.391 174.600 0.080 0.000 1.179 419 S CA -0.675 57.499 58.200 -0.044 0.000 0.992 419 S CB 0.625 63.792 63.200 -0.055 0.000 1.030 419 S HN 0.481 nan 8.310 nan 0.000 0.554 420 H N 0.672 119.842 119.070 0.167 0.000 2.707 420 H HA 0.064 4.586 4.556 -0.056 0.000 0.359 420 H C 0.421 175.828 175.328 0.131 0.000 1.113 420 H CA -0.466 55.671 56.048 0.148 0.000 1.422 420 H CB 0.507 30.378 29.762 0.181 0.000 1.443 420 H HN 0.546 nan 8.280 nan 0.000 0.591 421 D N 1.157 121.694 120.400 0.228 0.000 2.218 421 D HA -0.142 4.465 4.640 -0.055 0.000 0.204 421 D C 1.037 177.413 176.300 0.126 0.000 0.976 421 D CA 1.129 55.211 54.000 0.137 0.000 0.853 421 D CB -0.090 40.746 40.800 0.061 0.000 0.939 421 D HN 0.680 nan 8.370 nan 0.000 0.481 422 D N 0.339 120.819 120.400 0.134 0.000 2.370 422 D HA -0.037 4.570 4.640 -0.055 0.000 0.230 422 D C 0.251 176.634 176.300 0.137 0.000 1.143 422 D CA -0.117 53.943 54.000 0.101 0.000 0.834 422 D CB -0.352 40.478 40.800 0.051 0.000 0.944 422 D HN -0.025 nan 8.370 nan 0.000 0.504 423 S N -0.550 115.265 115.700 0.192 0.000 2.632 423 S HA 0.254 4.690 4.470 -0.055 0.000 0.271 423 S C 1.080 175.778 174.600 0.164 0.000 1.260 423 S CA -0.716 57.602 58.200 0.197 0.000 1.010 423 S CB 2.551 65.898 63.200 0.245 0.000 0.965 423 S HN -0.167 nan 8.310 nan 0.000 0.534 424 K N 0.479 120.965 120.400 0.143 0.000 2.103 424 K HA -0.048 4.239 4.320 -0.055 0.000 0.207 424 K C 1.538 178.221 176.600 0.138 0.000 1.048 424 K CA 1.495 57.851 56.287 0.115 0.000 0.930 424 K CB -0.794 31.763 32.500 0.094 0.000 0.716 424 K HN 0.696 nan 8.250 nan 0.000 0.444 425 F N 0.195 120.178 119.950 0.056 0.000 2.069 425 F HA -0.324 4.168 4.527 -0.058 0.000 0.298 425 F C 1.982 177.840 175.800 0.096 0.000 1.113 425 F CA 1.765 59.801 58.000 0.060 0.000 1.214 425 F CB -0.642 38.389 39.000 0.053 0.000 0.978 425 F HN 0.051 nan 8.300 nan 0.000 0.474 426 c N 0.261 118.956 118.600 0.157 0.000 2.446 426 c HA -0.149 4.387 4.570 -0.055 0.000 0.277 426 c C 2.729 176.872 174.090 0.088 0.000 1.275 426 c CA 1.303 57.702 56.329 0.116 0.000 1.727 426 c CB -1.207 41.432 42.510 0.215 0.000 2.010 426 c HN 0.626 nan 8.230 nan 0.000 0.486 427 E N 0.867 121.110 120.200 0.072 0.000 2.077 427 E HA -0.219 4.098 4.350 -0.055 0.000 0.193 427 E C 1.920 178.523 176.600 0.005 0.000 0.989 427 E CA 1.227 57.660 56.400 0.055 0.000 0.800 427 E CB -0.074 29.655 29.700 0.049 0.000 0.746 427 E HN 0.652 nan 8.360 nan 0.000 0.452 428 E N -0.732 119.437 120.200 -0.051 0.000 2.274 428 E HA -0.081 4.236 4.350 -0.055 0.000 0.194 428 E C 1.810 178.294 176.600 -0.193 0.000 0.996 428 E CA 1.141 57.482 56.400 -0.098 0.000 0.840 428 E CB 0.215 29.864 29.700 -0.086 0.000 0.772 428 E HN 0.231 nan 8.360 nan 0.000 0.491 429 T N -0.128 114.249 114.554 -0.295 0.000 2.937 429 T HA -0.007 4.310 4.350 -0.055 0.000 0.260 429 T C 1.100 175.447 174.700 -0.589 0.000 1.051 429 T CA 0.828 62.626 62.100 -0.504 0.000 1.141 429 T CB -0.009 68.442 68.868 -0.694 0.000 0.879 429 T HN 0.104 nan 8.240 nan 0.000 0.459 430 F N -0.131 119.750 119.950 -0.116 0.000 2.727 430 F HA 0.434 4.932 4.527 -0.047 0.000 0.302 430 F C 1.925 177.698 175.800 -0.046 0.000 1.107 430 F CA 0.031 57.991 58.000 -0.066 0.000 1.277 430 F CB 0.455 39.426 39.000 -0.048 0.000 1.079 430 F HN 0.269 nan 8.300 nan 0.000 0.594 431 G N 0.781 109.634 108.800 0.088 0.000 2.176 431 G HA2 -0.203 3.724 3.960 -0.055 0.000 0.253 431 G HA3 -0.203 3.724 3.960 -0.055 0.000 0.253 431 G C 0.222 175.157 174.900 0.059 0.000 0.979 431 G CA 0.291 45.420 45.100 0.049 0.000 0.641 431 G HN 0.705 nan 8.290 nan 0.000 0.530 432 S N -1.598 114.155 115.700 0.088 0.000 2.636 432 S HA 0.857 5.293 4.470 -0.055 0.000 0.268 432 S C -0.664 173.970 174.600 0.056 0.000 1.159 432 S CA 0.586 58.820 58.200 0.057 0.000 0.815 432 S CB 2.043 65.268 63.200 0.041 0.000 1.130 432 S HN 1.775 nan 8.310 nan 0.000 0.471 433 T N -1.451 113.120 114.554 0.027 0.000 2.907 433 T HA 0.726 5.043 4.350 -0.055 0.000 0.292 433 T C -1.151 173.540 174.700 -0.015 0.000 1.043 433 T CA -0.725 61.384 62.100 0.015 0.000 1.003 433 T CB 1.738 70.625 68.868 0.032 0.000 1.084 433 T HN 0.701 nan 8.240 nan 0.000 0.483 434 E N 1.414 121.593 120.200 -0.035 0.000 2.166 434 E HA 0.385 4.702 4.350 -0.055 0.000 0.275 434 E C -0.738 175.832 176.600 -0.050 0.000 0.941 434 E CA -0.843 55.525 56.400 -0.053 0.000 0.784 434 E CB 1.144 30.795 29.700 -0.081 0.000 1.115 434 E HN 0.588 nan 8.360 nan 0.000 0.399 435 D N 1.745 122.111 120.400 -0.056 0.000 2.437 435 D HA 0.202 4.809 4.640 -0.055 0.000 0.259 435 D C -0.036 176.205 176.300 -0.099 0.000 1.118 435 D CA -0.431 53.527 54.000 -0.069 0.000 1.017 435 D CB 0.919 41.683 40.800 -0.059 0.000 1.120 435 D HN 0.369 nan 8.370 nan 0.000 0.541 436 K N -0.997 119.329 120.400 -0.123 0.000 3.281 436 K HA -0.154 4.132 4.320 -0.055 0.000 0.295 436 K C -0.157 176.307 176.600 -0.227 0.000 1.233 436 K CA 0.699 56.886 56.287 -0.167 0.000 0.866 436 K CB -0.662 31.755 32.500 -0.138 0.000 1.265 436 K HN 0.266 nan 8.250 nan 0.000 0.482 437 R N 0.074 120.444 120.500 -0.216 0.000 2.902 437 R HA 0.367 4.674 4.340 -0.055 0.000 0.258 437 R C 1.333 177.448 176.300 -0.308 0.000 1.071 437 R CA -0.905 55.029 56.100 -0.276 0.000 1.024 437 R CB 0.243 30.442 30.300 -0.169 0.000 1.184 437 R HN -0.045 nan 8.270 nan 0.000 0.492 438 L N 0.722 121.673 121.223 -0.452 0.000 2.191 438 L HA -0.061 4.246 4.340 -0.055 0.000 0.212 438 L C 1.492 178.324 176.870 -0.064 0.000 1.103 438 L CA 1.144 55.721 54.840 -0.439 0.000 0.769 438 L CB -0.101 41.428 42.059 -0.883 0.000 0.908 438 L HN 0.342 nan 8.230 nan 0.000 0.438 439 M N -0.906 118.688 119.600 -0.011 0.000 2.505 439 M HA 0.097 4.544 4.480 -0.055 0.000 0.230 439 M C 0.941 177.333 176.300 0.153 0.000 1.153 439 M CA 0.127 55.459 55.300 0.054 0.000 0.997 439 M CB -0.845 31.772 32.600 0.027 0.000 1.606 439 M HN -0.000 nan 8.290 nan 0.000 0.481 440 S N 1.039 116.770 115.700 0.050 0.000 2.558 440 S HA 0.038 4.475 4.470 -0.055 0.000 0.288 440 S C 1.515 176.058 174.600 -0.095 0.000 1.318 440 S CA 0.369 58.557 58.200 -0.021 0.000 1.056 440 S CB 0.663 63.810 63.200 -0.090 0.000 0.853 440 S HN 0.600 nan 8.310 nan 0.000 0.505 441 S N 4.343 119.877 115.700 -0.276 0.000 2.442 441 S HA -0.026 4.411 4.470 -0.055 0.000 0.236 441 S C 0.821 175.248 174.600 -0.287 0.000 1.007 441 S CA 0.540 58.417 58.200 -0.537 0.000 0.965 441 S CB -0.584 62.340 63.200 -0.460 0.000 0.773 441 S HN 0.782 nan 8.310 nan 0.000 0.504 442 I N -1.156 119.298 120.570 -0.195 0.000 2.499 442 I HA 0.474 4.611 4.170 -0.055 0.000 0.288 442 I C -0.370 175.652 176.117 -0.159 0.000 1.048 442 I CA -1.512 59.695 61.300 -0.155 0.000 1.062 442 I CB 1.172 39.108 38.000 -0.107 0.000 1.238 442 I HN 0.082 nan 8.210 nan 0.000 0.426 443 L N 6.915 128.033 121.223 -0.175 0.000 2.894 443 L HA -0.062 4.245 4.340 -0.055 0.000 0.286 443 L C 0.807 177.574 176.870 -0.171 0.000 1.077 443 L CA 0.606 55.324 54.840 -0.203 0.000 1.070 443 L CB -0.075 41.837 42.059 -0.246 0.000 1.470 443 L HN 0.988 nan 8.230 nan 0.000 0.452 444 T N 0.297 114.747 114.554 -0.174 0.000 2.902 444 T HA 0.469 4.786 4.350 -0.055 0.000 0.287 444 T C 0.447 175.057 174.700 -0.151 0.000 1.048 444 T CA -0.307 61.707 62.100 -0.143 0.000 0.941 444 T CB 1.052 69.832 68.868 -0.147 0.000 1.432 444 T HN 0.594 nan 8.240 nan 0.000 0.586 445 S N -0.147 115.480 115.700 -0.121 0.000 2.614 445 S HA 0.499 4.936 4.470 -0.055 0.000 0.265 445 S C -0.206 174.265 174.600 -0.215 0.000 1.303 445 S CA -0.955 57.176 58.200 -0.114 0.000 1.000 445 S CB -0.096 63.063 63.200 -0.069 0.000 0.935 445 S HN 0.567 nan 8.310 nan 0.000 0.551 446 I N 1.837 122.244 120.570 -0.271 0.000 2.378 446 I HA 0.284 4.420 4.170 -0.055 0.000 0.291 446 I C 0.105 176.064 176.117 -0.264 0.000 0.992 446 I CA -0.526 60.528 61.300 -0.411 0.000 1.154 446 I CB 1.332 38.841 38.000 -0.818 0.000 1.315 446 I HN 0.779 nan 8.210 nan 0.000 0.448 447 D N 5.560 125.809 120.400 -0.253 0.000 2.342 447 D HA 0.166 4.773 4.640 -0.055 0.000 0.260 447 D C 1.053 177.224 176.300 -0.216 0.000 1.278 447 D CA 0.093 53.980 54.000 -0.187 0.000 0.910 447 D CB 1.411 42.110 40.800 -0.168 0.000 1.079 447 D HN 0.677 nan 8.370 nan 0.000 0.496 448 A N 3.237 125.974 122.820 -0.137 0.000 1.978 448 A HA -0.198 4.089 4.320 -0.055 0.000 0.220 448 A C 2.116 179.640 177.584 -0.099 0.000 1.170 448 A CA 1.909 53.881 52.037 -0.109 0.000 0.636 448 A CB -0.321 18.666 19.000 -0.021 0.000 0.810 448 A HN 0.610 nan 8.150 nan 0.000 0.448 449 S N -1.855 113.813 115.700 -0.054 0.000 2.496 449 S HA 0.105 4.542 4.470 -0.055 0.000 0.224 449 S C 0.780 175.375 174.600 -0.008 0.000 0.996 449 S CA 0.918 59.152 58.200 0.055 0.000 0.927 449 S CB -0.013 63.214 63.200 0.044 0.000 0.774 449 S HN 0.475 nan 8.310 nan 0.000 0.524 450 K N 1.489 121.752 120.400 -0.228 0.000 3.088 450 K HA 0.274 4.560 4.320 -0.055 0.000 0.193 450 K C -2.731 173.636 176.600 -0.388 0.000 1.176 450 K CA -1.337 54.790 56.287 -0.267 0.000 0.907 450 K CB 1.427 33.875 32.500 -0.086 0.000 1.139 450 K HN 0.001 nan 8.250 nan 0.000 0.597 451 P HA -0.061 nan 4.420 nan 0.000 0.233 451 P C -0.670 176.176 177.300 -0.757 0.000 1.167 451 P CA 0.482 63.142 63.100 -0.733 0.000 0.770 451 P CB 0.131 31.279 31.700 -0.920 0.000 0.837 452 W N 0.777 121.920 121.300 -0.263 0.000 2.632 452 W HA 0.370 5.061 4.660 0.051 0.000 0.328 452 W C 0.679 177.107 176.519 -0.152 0.000 1.044 452 W CA -0.747 56.483 57.345 -0.192 0.000 1.225 452 W CB 1.149 30.514 29.460 -0.159 0.000 1.396 452 W HN -0.247 nan 8.180 nan 0.000 0.499 453 S N 1.125 116.897 115.700 0.119 0.000 2.614 453 S HA 0.173 4.610 4.470 -0.055 0.000 0.265 453 S C 1.160 175.731 174.600 -0.049 0.000 1.303 453 S CA -0.456 57.738 58.200 -0.010 0.000 1.000 453 S CB 1.573 64.750 63.200 -0.037 0.000 0.935 453 S HN 0.561 nan 8.310 nan 0.000 0.551 454 K N 0.304 120.592 120.400 -0.187 0.000 2.097 454 K HA -0.070 4.217 4.320 -0.055 0.000 0.206 454 K C 2.219 178.587 176.600 -0.387 0.000 1.049 454 K CA 1.681 57.786 56.287 -0.303 0.000 0.933 454 K CB -1.159 31.049 32.500 -0.488 0.000 0.717 454 K HN 0.715 nan 8.250 nan 0.000 0.442 455 c N 0.229 118.560 118.600 -0.448 0.000 2.413 455 c HA -0.117 4.420 4.570 -0.055 0.000 0.276 455 c C 2.466 176.618 174.090 0.104 0.000 1.248 455 c CA 1.764 58.037 56.329 -0.094 0.000 1.742 455 c CB -1.169 41.364 42.510 0.038 0.000 2.017 455 c HN 0.619 nan 8.230 nan 0.000 0.481 456 T N 0.654 115.237 114.554 0.048 0.000 2.674 456 T HA -0.160 4.157 4.350 -0.055 0.000 0.265 456 T C 2.032 176.728 174.700 -0.007 0.000 1.039 456 T CA 2.260 64.384 62.100 0.039 0.000 1.150 456 T CB -0.455 68.462 68.868 0.081 0.000 0.864 456 T HN 0.841 nan 8.240 nan 0.000 0.427 457 S N 2.019 117.712 115.700 -0.011 0.000 2.368 457 S HA -0.037 4.400 4.470 -0.055 0.000 0.225 457 S C 2.431 177.065 174.600 0.057 0.000 1.030 457 S CA 1.105 59.297 58.200 -0.014 0.000 0.999 457 S CB -0.733 62.467 63.200 -0.000 0.000 0.844 457 S HN 0.496 nan 8.310 nan 0.000 0.459 458 A N 1.773 124.670 122.820 0.129 0.000 1.902 458 A HA -0.030 4.257 4.320 -0.055 0.000 0.217 458 A C 2.436 180.138 177.584 0.197 0.000 1.181 458 A CA 2.091 54.252 52.037 0.207 0.000 0.623 458 A CB -1.609 17.633 19.000 0.404 0.000 0.818 458 A HN 0.588 nan 8.150 nan 0.000 0.443 459 T N 0.346 115.027 114.554 0.212 0.000 2.777 459 T HA -0.032 4.285 4.350 -0.055 0.000 0.266 459 T C 1.822 176.616 174.700 0.157 0.000 1.040 459 T CA 1.238 63.469 62.100 0.218 0.000 1.141 459 T CB -0.322 68.684 68.868 0.230 0.000 0.868 459 T HN 0.378 nan 8.240 nan 0.000 0.444 460 I N 1.543 122.158 120.570 0.075 0.000 2.163 460 I HA -0.209 3.927 4.170 -0.055 0.000 0.243 460 I C 2.659 178.864 176.117 0.147 0.000 1.085 460 I CA 1.427 62.765 61.300 0.064 0.000 1.347 460 I CB -1.090 36.885 38.000 -0.042 0.000 1.044 460 I HN 0.291 nan 8.210 nan 0.000 0.408 461 T N 0.291 114.911 114.554 0.110 0.000 2.684 461 T HA -0.191 4.125 4.350 -0.055 0.000 0.267 461 T C 1.791 176.561 174.700 0.118 0.000 1.036 461 T CA 1.352 63.513 62.100 0.101 0.000 1.148 461 T CB -0.248 68.670 68.868 0.083 0.000 0.863 461 T HN 0.394 nan 8.240 nan 0.000 0.436 462 E N -0.013 120.274 120.200 0.146 0.000 2.077 462 E HA -0.090 4.227 4.350 -0.055 0.000 0.193 462 E C 1.928 178.627 176.600 0.164 0.000 0.989 462 E CA 0.819 57.302 56.400 0.139 0.000 0.800 462 E CB -0.257 29.541 29.700 0.163 0.000 0.746 462 E HN 0.477 nan 8.360 nan 0.000 0.452 463 F N 1.576 121.572 119.950 0.076 0.000 2.095 463 F HA -0.198 4.298 4.527 -0.051 0.000 0.298 463 F C 2.005 177.832 175.800 0.046 0.000 1.104 463 F CA 1.333 59.401 58.000 0.113 0.000 1.232 463 F CB -0.116 38.946 39.000 0.103 0.000 0.987 463 F HN -0.092 nan 8.300 nan 0.000 0.475 464 L N -0.265 121.055 121.223 0.161 0.000 2.056 464 L HA -0.185 4.122 4.340 -0.055 0.000 0.207 464 L C 2.167 178.989 176.870 -0.080 0.000 1.078 464 L CA 1.657 56.509 54.840 0.020 0.000 0.749 464 L CB -0.894 41.224 42.059 0.099 0.000 0.901 464 L HN 0.108 nan 8.230 nan 0.000 0.433 465 D N 0.264 120.640 120.400 -0.040 0.000 2.149 465 D HA -0.211 4.395 4.640 -0.055 0.000 0.198 465 D C 1.546 177.759 176.300 -0.145 0.000 0.990 465 D CA 1.155 55.116 54.000 -0.064 0.000 0.839 465 D CB 0.029 40.819 40.800 -0.018 0.000 0.948 465 D HN 0.181 nan 8.370 nan 0.000 0.460 466 D N -1.082 119.183 120.400 -0.225 0.000 2.378 466 D HA 0.115 4.722 4.640 -0.055 0.000 0.227 466 D C 1.395 177.299 176.300 -0.660 0.000 1.012 466 D CA 1.050 54.815 54.000 -0.391 0.000 0.905 466 D CB 0.129 40.699 40.800 -0.384 0.000 0.895 466 D HN 0.367 nan 8.370 nan 0.000 0.532 467 G N 0.394 108.874 108.800 -0.534 0.000 2.132 467 G HA2 -0.300 3.626 3.960 -0.055 0.000 0.228 467 G HA3 -0.300 3.626 3.960 -0.055 0.000 0.228 467 G C 0.526 175.140 174.900 -0.478 0.000 1.000 467 G CA 0.109 44.954 45.100 -0.424 0.000 0.693 467 G HN 0.501 nan 8.290 nan 0.000 0.515 468 H N -0.503 118.264 119.070 -0.505 0.000 2.539 468 H HA 0.382 4.904 4.556 -0.056 0.000 0.269 468 H C 2.155 177.181 175.328 -0.503 0.000 0.980 468 H CA 0.532 56.158 56.048 -0.704 0.000 1.152 468 H CB 0.846 29.773 29.762 -1.391 0.000 1.407 468 H HN 0.380 nan 8.280 nan 0.000 0.564 469 G N -0.307 108.371 108.800 -0.204 0.000 3.899 469 G HA2 -0.050 3.876 3.960 -0.055 0.000 0.293 469 G HA3 -0.050 3.876 3.960 -0.055 0.000 0.293 469 G C 0.540 175.455 174.900 0.025 0.000 1.054 469 G CA -0.340 44.791 45.100 0.053 0.000 0.846 469 G HN 0.185 nan 8.290 nan 0.000 0.525 470 N N 0.590 119.279 118.700 -0.018 0.000 2.309 470 N HA -0.112 4.594 4.740 -0.055 0.000 0.182 470 N C 2.357 177.877 175.510 0.015 0.000 1.018 470 N CA 1.354 54.396 53.050 -0.013 0.000 0.876 470 N CB -0.238 38.227 38.487 -0.036 0.000 0.972 470 N HN 0.560 nan 8.380 nan 0.000 0.434 471 c N -0.484 118.140 118.600 0.041 0.000 2.511 471 c HA 0.239 4.776 4.570 -0.055 0.000 0.277 471 c C 1.837 175.973 174.090 0.076 0.000 1.451 471 c CA -0.375 55.990 56.329 0.060 0.000 1.735 471 c CB -1.662 40.905 42.510 0.094 0.000 1.704 471 c HN 0.249 nan 8.230 nan 0.000 0.571 472 L N -0.065 121.201 121.223 0.071 0.000 2.607 472 L HA 0.246 4.553 4.340 -0.055 0.000 0.228 472 L C 2.175 179.077 176.870 0.054 0.000 1.123 472 L CA 0.124 55.008 54.840 0.072 0.000 0.890 472 L CB -0.272 41.836 42.059 0.082 0.000 1.103 472 L HN 0.320 nan 8.230 nan 0.000 0.468 473 L N -0.160 121.085 121.223 0.036 0.000 2.179 473 L HA -0.026 4.281 4.340 -0.055 0.000 0.208 473 L C 1.108 177.988 176.870 0.017 0.000 1.096 473 L CA 0.346 55.197 54.840 0.019 0.000 0.779 473 L CB -0.263 41.798 42.059 0.004 0.000 0.922 473 L HN 0.411 nan 8.230 nan 0.000 0.443 474 D N 0.371 120.785 120.400 0.024 0.000 2.354 474 D HA 0.212 4.819 4.640 -0.055 0.000 0.247 474 D C -0.188 176.133 176.300 0.035 0.000 1.138 474 D CA -0.304 53.709 54.000 0.022 0.000 0.958 474 D CB 1.428 42.238 40.800 0.017 0.000 1.144 474 D HN -0.055 nan 8.370 nan 0.000 0.458 475 L N 0.355 121.596 121.223 0.030 0.000 2.343 475 L HA 0.352 4.659 4.340 -0.055 0.000 0.275 475 L C -1.898 175.001 176.870 0.048 0.000 1.056 475 L CA -1.963 52.899 54.840 0.037 0.000 0.804 475 L CB 1.459 43.533 42.059 0.026 0.000 1.203 475 L HN 0.311 nan 8.230 nan 0.000 0.440 476 P HA 0.127 nan 4.420 nan 0.000 0.271 476 P C -0.219 177.112 177.300 0.052 0.000 1.216 476 P CA -0.248 62.891 63.100 0.066 0.000 0.776 476 P CB 0.823 32.565 31.700 0.069 0.000 0.881 477 R N 2.151 122.683 120.500 0.053 0.000 2.090 477 R HA -0.036 4.271 4.340 -0.055 0.000 0.228 477 R C 1.185 177.506 176.300 0.035 0.000 1.110 477 R CA 1.098 57.219 56.100 0.034 0.000 0.973 477 R CB -0.023 30.291 30.300 0.024 0.000 0.869 477 R HN 0.498 nan 8.270 nan 0.000 0.440 478 K N 1.118 121.547 120.400 0.047 0.000 3.157 478 K HA 0.097 4.384 4.320 -0.055 0.000 0.173 478 K C -0.901 175.730 176.600 0.052 0.000 1.127 478 K CA -0.171 56.143 56.287 0.045 0.000 0.849 478 K CB 0.776 33.303 32.500 0.045 0.000 1.038 478 K HN -0.084 nan 8.250 nan 0.000 0.603 479 Q N 2.462 122.292 119.800 0.049 0.000 2.308 479 Q HA -0.008 4.299 4.340 -0.055 0.000 0.313 479 Q C 0.073 176.098 176.000 0.042 0.000 1.075 479 Q CA 0.783 56.615 55.803 0.048 0.000 0.995 479 Q CB 0.540 29.304 28.738 0.043 0.000 1.107 479 Q HN 0.536 nan 8.270 nan 0.000 0.380 480 I N 0.000 120.595 120.570 0.041 0.000 2.984 480 I HA 0.000 4.137 4.170 -0.055 0.000 0.288 480 I CA 0.000 61.320 61.300 0.034 0.000 1.566 480 I CB 0.000 38.020 38.000 0.034 0.000 1.214 480 I HN 0.000 nan 8.210 nan 0.000 0.494