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 3b8z_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 0.000 174.605 174.600 0.009 0.000 1.055 264 S CA 0.000 58.211 58.200 0.018 0.000 1.107 264 S CB 0.000 63.216 63.200 0.027 0.000 0.593 265 R N 1.144 121.653 120.500 0.015 0.000 2.670 265 R HA 0.773 5.114 4.340 0.002 0.000 0.289 265 R C -0.107 176.204 176.300 0.020 0.000 0.965 265 R CA -0.862 55.239 56.100 0.000 0.000 0.899 265 R CB 1.816 32.114 30.300 -0.003 0.000 1.173 265 R HN 0.729 nan 8.270 nan 0.000 0.456 266 A N 2.911 125.714 122.820 -0.029 0.000 2.483 266 A HA 0.256 4.577 4.320 0.002 0.000 0.238 266 A C -0.213 177.432 177.584 0.101 0.000 1.070 266 A CA 0.081 52.120 52.037 0.004 0.000 0.770 266 A CB 0.339 19.146 19.000 -0.323 0.000 1.008 266 A HN 0.512 nan 8.150 nan 0.000 0.497 267 R N 0.908 121.536 120.500 0.213 0.000 2.686 267 R HA 0.540 4.881 4.340 0.002 0.000 0.283 267 R C -1.031 175.345 176.300 0.127 0.000 0.978 267 R CA -0.517 55.661 56.100 0.130 0.000 0.897 267 R CB 1.768 32.126 30.300 0.097 0.000 1.192 267 R HN 0.893 nan 8.270 nan 0.000 0.457 268 Q N 1.225 121.074 119.800 0.082 0.000 2.285 268 Q HA 0.392 4.733 4.340 0.002 0.000 0.269 268 Q C -1.380 174.643 176.000 0.039 0.000 1.030 268 Q CA -0.670 55.168 55.803 0.058 0.000 0.788 268 Q CB 2.413 31.197 28.738 0.075 0.000 1.266 268 Q HN 0.387 nan 8.270 nan 0.000 0.438 269 V N 4.054 123.968 119.914 0.000 0.000 2.368 269 V HA 0.208 4.329 4.120 0.002 0.000 0.266 269 V C -0.348 175.767 176.094 0.035 0.000 1.045 269 V CA -0.408 61.894 62.300 0.004 0.000 0.899 269 V CB 1.011 32.794 31.823 -0.066 0.000 1.006 269 V HN 0.773 nan 8.190 nan 0.000 0.470 270 E N 5.500 125.746 120.200 0.078 0.000 2.129 270 E HA 0.397 4.748 4.350 0.002 0.000 0.283 270 E C -0.819 175.851 176.600 0.116 0.000 1.080 270 E CA -0.133 56.330 56.400 0.103 0.000 0.867 270 E CB 0.901 30.687 29.700 0.143 0.000 1.056 270 E HN 0.551 nan 8.360 nan 0.000 0.404 271 L N 3.811 125.085 121.223 0.086 0.000 2.325 271 L HA 0.393 4.734 4.340 0.002 0.000 0.278 271 L C -0.540 176.342 176.870 0.019 0.000 1.023 271 L CA -1.120 53.756 54.840 0.061 0.000 0.811 271 L CB 0.986 43.070 42.059 0.042 0.000 1.249 271 L HN 0.374 nan 8.230 nan 0.000 0.431 272 L N 4.389 125.547 121.223 -0.109 0.000 2.282 272 L HA 0.505 4.846 4.340 0.002 0.000 0.288 272 L C -0.877 175.966 176.870 -0.045 0.000 1.033 272 L CA 0.061 54.755 54.840 -0.245 0.000 0.807 272 L CB 0.991 42.518 42.059 -0.886 0.000 1.209 272 L HN 0.394 nan 8.230 nan 0.000 0.423 273 L N 6.206 127.448 121.223 0.031 0.000 2.296 273 L HA 0.647 4.988 4.340 0.002 0.000 0.286 273 L C -0.830 176.118 176.870 0.129 0.000 1.023 273 L CA -0.875 54.054 54.840 0.148 0.000 0.812 273 L CB 1.710 43.850 42.059 0.135 0.000 1.223 273 L HN 0.344 nan 8.230 nan 0.000 0.421 274 V N 2.158 122.174 119.914 0.169 0.000 2.588 274 V HA 0.749 4.870 4.120 0.002 0.000 0.304 274 V C -0.048 176.080 176.094 0.058 0.000 1.042 274 V CA -0.533 61.811 62.300 0.074 0.000 0.877 274 V CB 1.778 33.632 31.823 0.051 0.000 0.996 274 V HN 0.868 nan 8.190 nan 0.000 0.425 275 A N 3.249 126.075 122.820 0.011 0.000 2.342 275 A HA 0.822 5.143 4.320 0.002 0.000 0.323 275 A C -0.493 177.062 177.584 -0.049 0.000 1.125 275 A CA -0.618 51.427 52.037 0.014 0.000 0.785 275 A CB 1.170 20.173 19.000 0.004 0.000 1.221 275 A HN 0.897 nan 8.150 nan 0.000 0.463 276 D N 1.452 121.821 120.400 -0.053 0.000 2.478 276 D HA 0.478 5.119 4.640 0.002 0.000 0.269 276 D C 1.194 177.477 176.300 -0.029 0.000 1.232 276 D CA 0.098 54.053 54.000 -0.076 0.000 1.059 276 D CB 0.763 41.501 40.800 -0.104 0.000 1.104 276 D HN 0.415 nan 8.370 nan 0.000 0.566 277 A N -0.009 122.791 122.820 -0.034 0.000 1.940 277 A HA -0.165 4.156 4.320 0.002 0.000 0.219 277 A C 2.167 179.748 177.584 -0.005 0.000 1.176 277 A CA 2.632 54.659 52.037 -0.016 0.000 0.631 277 A CB -1.215 17.773 19.000 -0.020 0.000 0.814 277 A HN 0.673 nan 8.150 nan 0.000 0.446 278 S N -0.766 114.931 115.700 -0.006 0.000 2.399 278 S HA -0.162 4.309 4.470 0.002 0.000 0.231 278 S C 1.935 176.551 174.600 0.027 0.000 1.022 278 S CA 1.667 59.866 58.200 -0.001 0.000 0.983 278 S CB -0.445 62.753 63.200 -0.002 0.000 0.803 278 S HN 0.391 nan 8.310 nan 0.000 0.480 279 M N 1.905 121.544 119.600 0.066 0.000 2.156 279 M HA 0.171 4.652 4.480 0.002 0.000 0.264 279 M C 2.763 179.161 176.300 0.164 0.000 1.067 279 M CA 1.524 56.921 55.300 0.163 0.000 1.131 279 M CB -1.916 30.766 32.600 0.137 0.000 1.368 279 M HN 0.539 nan 8.290 nan 0.000 0.416 280 A N 0.480 123.347 122.820 0.078 0.000 1.908 280 A HA -0.179 4.142 4.320 0.002 0.000 0.218 280 A C 2.325 179.924 177.584 0.026 0.000 1.181 280 A CA 1.567 53.638 52.037 0.057 0.000 0.627 280 A CB -0.671 18.345 19.000 0.027 0.000 0.818 280 A HN 0.459 nan 8.150 nan 0.000 0.445 281 R N -0.727 119.772 120.500 -0.002 0.000 2.120 281 R HA -0.135 4.206 4.340 0.002 0.000 0.234 281 R C 2.319 178.566 176.300 -0.088 0.000 1.123 281 R CA 1.672 57.750 56.100 -0.037 0.000 0.975 281 R CB -0.201 30.076 30.300 -0.040 0.000 0.866 281 R HN 0.656 nan 8.270 nan 0.000 0.446 282 K N -0.380 119.937 120.400 -0.138 0.000 2.128 282 K HA -0.073 4.248 4.320 0.002 0.000 0.202 282 K C 1.199 177.540 176.600 -0.431 0.000 1.050 282 K CA 1.044 57.119 56.287 -0.353 0.000 0.966 282 K CB 0.179 32.330 32.500 -0.582 0.000 0.759 282 K HN 0.112 nan 8.250 nan 0.000 0.454 283 Y N 0.011 120.248 120.300 -0.105 0.000 2.507 283 Y HA 0.224 4.775 4.550 0.001 0.000 0.263 283 Y C 1.465 177.329 175.900 -0.059 0.000 1.093 283 Y CA 0.237 58.271 58.100 -0.109 0.000 1.285 283 Y CB 0.424 38.801 38.460 -0.139 0.000 1.115 283 Y HN 0.341 nan 8.280 nan 0.000 0.533 284 G N 1.699 110.548 108.800 0.082 0.000 2.614 284 G HA2 -0.476 3.485 3.960 0.002 0.000 0.303 284 G HA3 -0.476 3.485 3.960 0.002 0.000 0.303 284 G C 0.939 175.876 174.900 0.063 0.000 1.270 284 G CA 1.036 46.164 45.100 0.048 0.000 0.988 284 G HN 0.454 nan 8.290 nan 0.000 0.551 285 R N 1.170 121.696 120.500 0.044 0.000 2.280 285 R HA 0.309 4.650 4.340 0.002 0.000 0.207 285 R C 2.316 178.650 176.300 0.057 0.000 1.043 285 R CA 2.033 58.157 56.100 0.041 0.000 1.006 285 R CB -0.947 29.368 30.300 0.025 0.000 0.885 285 R HN 1.096 nan 8.270 nan 0.000 0.467 286 G N 0.457 109.307 108.800 0.083 0.000 2.920 286 G HA2 -0.041 3.920 3.960 0.002 0.000 0.208 286 G HA3 -0.041 3.920 3.960 0.002 0.000 0.208 286 G C 0.991 175.966 174.900 0.126 0.000 1.159 286 G CA -0.047 45.124 45.100 0.117 0.000 0.784 286 G HN 0.267 nan 8.290 nan 0.000 0.535 287 L N 0.493 121.768 121.223 0.088 0.000 2.027 287 L HA -0.015 4.326 4.340 0.002 0.000 0.206 287 L C 2.724 179.570 176.870 -0.041 0.000 1.074 287 L CA 2.260 57.101 54.840 0.001 0.000 0.745 287 L CB -0.681 41.393 42.059 0.025 0.000 0.898 287 L HN 0.383 nan 8.230 nan 0.000 0.433 288 Q N -1.445 118.354 119.800 -0.002 0.000 2.061 288 Q HA -0.327 4.014 4.340 0.002 0.000 0.204 288 Q C 2.328 178.312 176.000 -0.027 0.000 0.984 288 Q CA 2.080 57.869 55.803 -0.024 0.000 0.846 288 Q CB -0.297 28.447 28.738 0.009 0.000 0.902 288 Q HN 0.745 nan 8.270 nan 0.000 0.421 289 H N -0.877 118.167 119.070 -0.043 0.000 2.352 289 H HA -0.213 4.344 4.556 0.002 0.000 0.299 289 H C 1.758 177.045 175.328 -0.069 0.000 1.097 289 H CA 2.105 58.128 56.048 -0.042 0.000 1.311 289 H CB -0.458 29.300 29.762 -0.006 0.000 1.377 289 H HN 0.452 nan 8.280 nan 0.000 0.504 290 Y N 0.676 120.823 120.300 -0.255 0.000 2.128 290 Y HA -0.214 4.337 4.550 0.001 0.000 0.284 290 Y C 2.176 177.792 175.900 -0.474 0.000 1.154 290 Y CA 1.983 59.841 58.100 -0.403 0.000 1.149 290 Y CB -0.496 37.622 38.460 -0.571 0.000 0.976 290 Y HN 0.257 nan 8.280 nan 0.000 0.505 291 L N -0.676 120.220 121.223 -0.544 0.000 2.093 291 L HA -0.218 4.123 4.340 0.002 0.000 0.208 291 L C 2.445 179.023 176.870 -0.487 0.000 1.085 291 L CA 1.038 55.466 54.840 -0.687 0.000 0.755 291 L CB -0.603 41.111 42.059 -0.575 0.000 0.904 291 L HN 0.283 nan 8.230 nan 0.000 0.435 292 L N -0.810 120.202 121.223 -0.351 0.000 2.141 292 L HA -0.164 4.177 4.340 0.002 0.000 0.209 292 L C 2.587 179.274 176.870 -0.305 0.000 1.094 292 L CA 1.215 55.901 54.840 -0.256 0.000 0.763 292 L CB -0.785 41.172 42.059 -0.170 0.000 0.908 292 L HN 0.269 nan 8.230 nan 0.000 0.437 293 T N 0.356 114.641 114.554 -0.449 0.000 2.777 293 T HA -0.130 4.221 4.350 0.002 0.000 0.266 293 T C 1.994 176.475 174.700 -0.364 0.000 1.040 293 T CA 1.099 62.953 62.100 -0.409 0.000 1.141 293 T CB -0.221 68.358 68.868 -0.481 0.000 0.868 293 T HN 0.186 nan 8.240 nan 0.000 0.444 294 L N 0.935 121.862 121.223 -0.492 0.000 2.012 294 L HA -0.154 4.187 4.340 0.002 0.000 0.210 294 L C 3.106 179.842 176.870 -0.223 0.000 1.073 294 L CA 1.447 56.047 54.840 -0.400 0.000 0.748 294 L CB -0.829 40.933 42.059 -0.496 0.000 0.891 294 L HN 0.251 nan 8.230 nan 0.000 0.431 295 A N -0.859 121.850 122.820 -0.184 0.000 1.902 295 A HA -0.244 4.077 4.320 0.002 0.000 0.217 295 A C 2.558 180.103 177.584 -0.065 0.000 1.181 295 A CA 2.140 54.130 52.037 -0.077 0.000 0.623 295 A CB -0.698 18.266 19.000 -0.060 0.000 0.818 295 A HN 0.377 nan 8.150 nan 0.000 0.443 296 S N -0.538 115.100 115.700 -0.103 0.000 2.382 296 S HA -0.105 4.366 4.470 0.002 0.000 0.228 296 S C 1.886 176.448 174.600 -0.064 0.000 1.027 296 S CA 1.338 59.495 58.200 -0.071 0.000 0.991 296 S CB -0.533 62.615 63.200 -0.086 0.000 0.823 296 S HN 0.492 nan 8.310 nan 0.000 0.469 297 I N 1.557 122.055 120.570 -0.119 0.000 2.179 297 I HA -0.171 4.000 4.170 0.002 0.000 0.242 297 I C 2.795 178.852 176.117 -0.100 0.000 1.088 297 I CA 1.216 62.428 61.300 -0.145 0.000 1.357 297 I CB -0.540 37.302 38.000 -0.264 0.000 1.051 297 I HN 0.362 nan 8.210 nan 0.000 0.409 298 A N 0.521 123.304 122.820 -0.061 0.000 1.933 298 A HA -0.263 4.058 4.320 0.002 0.000 0.218 298 A C 2.177 179.898 177.584 0.229 0.000 1.175 298 A CA 2.044 54.131 52.037 0.083 0.000 0.628 298 A CB -1.006 18.076 19.000 0.135 0.000 0.814 298 A HN 0.561 nan 8.150 nan 0.000 0.444 299 N N -0.435 118.348 118.700 0.139 0.000 2.120 299 N HA -0.219 4.522 4.740 0.002 0.000 0.188 299 N C 2.101 177.705 175.510 0.157 0.000 1.024 299 N CA 1.416 54.559 53.050 0.155 0.000 0.852 299 N CB -0.203 38.323 38.487 0.065 0.000 1.003 299 N HN 0.578 nan 8.380 nan 0.000 0.424 300 R N 0.822 121.378 120.500 0.092 0.000 2.091 300 R HA -0.104 4.237 4.340 0.002 0.000 0.238 300 R C 2.416 178.797 176.300 0.135 0.000 1.136 300 R CA 1.142 57.294 56.100 0.087 0.000 0.959 300 R CB -0.243 30.082 30.300 0.043 0.000 0.856 300 R HN 0.255 nan 8.270 nan 0.000 0.437 301 L N -0.668 120.624 121.223 0.115 0.000 2.017 301 L HA -0.200 4.141 4.340 0.002 0.000 0.208 301 L C 2.219 179.278 176.870 0.315 0.000 1.073 301 L CA 1.448 56.345 54.840 0.095 0.000 0.745 301 L CB -0.570 41.443 42.059 -0.077 0.000 0.894 301 L HN 0.239 nan 8.230 nan 0.000 0.432 302 Y N -0.457 120.063 120.300 0.367 0.000 2.403 302 Y HA -0.181 4.370 4.550 0.002 0.000 0.291 302 Y C 2.603 178.591 175.900 0.147 0.000 1.143 302 Y CA 1.154 59.426 58.100 0.286 0.000 1.257 302 Y CB -0.108 38.424 38.460 0.120 0.000 0.984 302 Y HN 0.111 nan 8.280 nan 0.000 0.550 303 S N -1.524 114.321 115.700 0.242 0.000 2.593 303 S HA -0.065 4.406 4.470 0.002 0.000 0.217 303 S C 0.440 175.115 174.600 0.126 0.000 0.966 303 S CA -0.126 58.138 58.200 0.106 0.000 0.914 303 S CB -0.382 62.858 63.200 0.067 0.000 0.776 303 S HN 0.356 nan 8.310 nan 0.000 0.523 304 H N 1.226 120.385 119.070 0.147 0.000 2.683 304 H HA 0.332 4.889 4.556 0.002 0.000 0.339 304 H C 1.246 176.653 175.328 0.131 0.000 1.081 304 H CA 0.286 56.419 56.048 0.141 0.000 1.432 304 H CB 1.128 30.993 29.762 0.173 0.000 1.462 304 H HN 0.161 nan 8.280 nan 0.000 0.557 305 A N 3.492 126.156 122.820 -0.259 0.000 2.076 305 A HA -0.208 4.113 4.320 0.002 0.000 0.220 305 A C 2.345 179.993 177.584 0.107 0.000 1.160 305 A CA 1.761 53.752 52.037 -0.077 0.000 0.653 305 A CB -0.632 18.274 19.000 -0.157 0.000 0.801 305 A HN 0.781 nan 8.150 nan 0.000 0.455 306 S N -0.593 115.336 115.700 0.382 0.000 2.474 306 S HA -0.015 4.456 4.470 0.002 0.000 0.235 306 S C 1.658 176.387 174.600 0.216 0.000 0.997 306 S CA 1.061 59.467 58.200 0.344 0.000 0.949 306 S CB -0.547 62.905 63.200 0.420 0.000 0.766 306 S HN 0.544 nan 8.310 nan 0.000 0.517 307 I N 1.347 121.996 120.570 0.132 0.000 3.251 307 I HA -0.000 4.171 4.170 0.002 0.000 0.277 307 I C 0.444 176.501 176.117 -0.099 0.000 1.268 307 I CA 0.533 61.716 61.300 -0.195 0.000 1.449 307 I CB -0.299 37.329 38.000 -0.620 0.000 1.083 307 I HN 0.275 nan 8.210 nan 0.000 0.464 308 E N 0.654 120.847 120.200 -0.010 0.000 2.883 308 E HA -0.275 4.076 4.350 0.002 0.000 0.271 308 E C -0.468 176.138 176.600 0.010 0.000 1.049 308 E CA 0.520 56.924 56.400 0.007 0.000 0.817 308 E CB -1.802 27.904 29.700 0.010 0.000 1.407 308 E HN 0.623 nan 8.360 nan 0.000 0.434 309 N N -0.600 118.101 118.700 0.003 0.000 2.396 309 N HA 0.172 4.913 4.740 0.002 0.000 0.275 309 N C -1.237 174.312 175.510 0.066 0.000 1.218 309 N CA -0.754 52.318 53.050 0.038 0.000 0.812 309 N CB 1.102 39.600 38.487 0.019 0.000 1.592 309 N HN 0.106 nan 8.380 nan 0.000 0.480 310 H N 2.091 121.172 119.070 0.019 0.000 2.761 310 H HA 0.438 4.995 4.556 0.002 0.000 0.284 310 H C -1.050 174.299 175.328 0.035 0.000 1.105 310 H CA 0.129 56.196 56.048 0.030 0.000 1.352 310 H CB 0.041 29.817 29.762 0.025 0.000 1.423 310 H HN 0.464 nan 8.280 nan 0.000 0.464 311 I N 5.984 126.469 120.570 -0.142 0.000 2.499 311 I HA 0.345 4.516 4.170 0.002 0.000 0.288 311 I C -0.310 175.737 176.117 -0.117 0.000 1.048 311 I CA -0.817 60.454 61.300 -0.049 0.000 1.062 311 I CB 1.715 39.723 38.000 0.013 0.000 1.238 311 I HN 0.357 nan 8.210 nan 0.000 0.426 312 R N 5.769 126.226 120.500 -0.072 0.000 2.854 312 R HA 0.728 5.069 4.340 0.002 0.000 0.271 312 R C -1.197 175.075 176.300 -0.046 0.000 0.996 312 R CA -1.019 55.056 56.100 -0.042 0.000 0.961 312 R CB 2.331 32.633 30.300 0.003 0.000 1.182 312 R HN 0.513 nan 8.270 nan 0.000 0.479 313 L N 1.005 122.210 121.223 -0.030 0.000 2.329 313 L HA 0.754 5.095 4.340 0.002 0.000 0.279 313 L C 0.008 176.881 176.870 0.005 0.000 1.014 313 L CA -0.980 53.838 54.840 -0.035 0.000 0.814 313 L CB 1.873 43.908 42.059 -0.040 0.000 1.257 313 L HN 0.590 nan 8.230 nan 0.000 0.424 314 A N 2.811 125.641 122.820 0.017 0.000 2.401 314 A HA 0.804 5.125 4.320 0.002 0.000 0.310 314 A C -0.895 176.710 177.584 0.036 0.000 1.075 314 A CA -0.532 51.524 52.037 0.032 0.000 0.746 314 A CB 1.927 20.955 19.000 0.047 0.000 1.277 314 A HN 0.385 nan 8.150 nan 0.000 0.425 315 V N 3.180 123.114 119.914 0.032 0.000 2.347 315 V HA 0.194 4.315 4.120 0.002 0.000 0.280 315 V C 1.101 177.225 176.094 0.051 0.000 1.021 315 V CA -0.270 62.050 62.300 0.034 0.000 0.847 315 V CB 1.068 32.899 31.823 0.012 0.000 0.990 315 V HN 0.773 nan 8.190 nan 0.000 0.444 316 V N 4.392 124.349 119.914 0.072 0.000 2.255 316 V HA -0.024 4.097 4.120 0.002 0.000 0.243 316 V C 0.722 176.865 176.094 0.081 0.000 1.038 316 V CA 1.987 64.347 62.300 0.101 0.000 1.008 316 V CB -0.524 31.398 31.823 0.166 0.000 0.645 316 V HN 1.052 nan 8.190 nan 0.000 0.449 317 K N -2.039 118.396 120.400 0.059 0.000 2.672 317 K HA 0.601 4.922 4.320 0.002 0.000 0.295 317 K C -1.918 174.697 176.600 0.025 0.000 1.042 317 K CA -0.818 55.496 56.287 0.046 0.000 0.869 317 K CB 2.107 34.647 32.500 0.067 0.000 1.541 317 K HN -0.229 nan 8.250 nan 0.000 0.396 318 V N 1.479 121.408 119.914 0.025 0.000 2.409 318 V HA 0.477 4.598 4.120 0.002 0.000 0.291 318 V C -0.948 175.168 176.094 0.036 0.000 1.020 318 V CA -0.788 61.523 62.300 0.018 0.000 0.848 318 V CB 1.553 33.370 31.823 -0.010 0.000 0.990 318 V HN 0.552 nan 8.190 nan 0.000 0.430 319 V N 5.586 125.532 119.914 0.054 0.000 2.459 319 V HA 0.516 4.637 4.120 0.002 0.000 0.295 319 V C -0.266 175.856 176.094 0.047 0.000 1.029 319 V CA -0.589 61.756 62.300 0.076 0.000 0.874 319 V CB 2.124 34.038 31.823 0.151 0.000 0.985 319 V HN 0.608 nan 8.190 nan 0.000 0.438 320 V N 6.421 126.358 119.914 0.037 0.000 2.384 320 V HA 0.475 4.596 4.120 0.002 0.000 0.287 320 V C -0.048 176.053 176.094 0.011 0.000 1.020 320 V CA -0.465 61.843 62.300 0.014 0.000 0.850 320 V CB 1.545 33.378 31.823 0.018 0.000 0.987 320 V HN 0.618 nan 8.190 nan 0.000 0.436 321 L N 4.129 125.336 121.223 -0.027 0.000 2.399 321 L HA 0.971 5.312 4.340 0.002 0.000 0.265 321 L C 0.755 177.613 176.870 -0.021 0.000 1.089 321 L CA -0.006 54.811 54.840 -0.038 0.000 0.802 321 L CB 1.591 43.569 42.059 -0.135 0.000 1.180 321 L HN 0.910 nan 8.230 nan 0.000 0.454 322 G N -0.206 108.592 108.800 -0.004 0.000 2.357 322 G HA2 0.375 4.336 3.960 0.002 0.000 0.643 322 G HA3 0.375 4.336 3.960 0.002 0.000 0.643 322 G C -0.746 174.167 174.900 0.023 0.000 1.358 322 G CA -0.217 44.886 45.100 0.005 0.000 0.986 322 G HN 1.098 nan 8.290 nan 0.000 0.620 323 D N -1.510 118.903 120.400 0.022 0.000 6.041 323 D HA 0.496 5.137 4.640 0.002 0.000 0.239 323 D C 1.274 177.597 176.300 0.039 0.000 1.667 323 D CA 1.949 55.966 54.000 0.028 0.000 1.478 323 D CB -1.950 38.867 40.800 0.030 0.000 0.683 323 D HN 3.082 nan 8.370 nan 0.000 0.375 324 K N 0.153 120.575 120.400 0.037 0.000 6.536 324 K HA 0.477 4.798 4.320 0.002 0.000 0.703 324 K C 1.472 178.103 176.600 0.052 0.000 1.892 324 K CA 1.909 58.223 56.287 0.044 0.000 1.651 324 K CB -2.625 29.906 32.500 0.052 0.000 1.852 324 K HN 2.885 nan 8.250 nan 0.000 0.324 325 D N -0.561 119.865 120.400 0.044 0.000 2.719 325 D HA 0.176 4.817 4.640 0.002 0.000 0.170 325 D C 1.580 177.904 176.300 0.040 0.000 1.631 325 D CA 4.390 58.419 54.000 0.048 0.000 1.883 325 D CB -2.357 38.484 40.800 0.068 0.000 1.378 325 D HN 2.892 nan 8.370 nan 0.000 0.448 326 K N -2.635 117.788 120.400 0.038 0.000 3.578 326 K HA 0.082 4.403 4.320 0.002 0.000 0.270 326 K C 1.910 178.523 176.600 0.021 0.000 1.003 326 K CA 2.480 58.776 56.287 0.015 0.000 1.128 326 K CB -2.853 29.645 32.500 -0.003 0.000 1.341 326 K HN 2.573 nan 8.250 nan 0.000 0.499 327 S N -2.741 113.005 115.700 0.075 0.000 2.115 327 S HA -0.195 4.276 4.470 0.002 0.000 0.227 327 S C 0.251 174.943 174.600 0.154 0.000 1.127 327 S CA 2.554 60.852 58.200 0.165 0.000 1.645 327 S CB -1.270 62.093 63.200 0.272 0.000 2.159 327 S HN 2.384 nan 8.310 nan 0.000 0.584 328 L N 2.572 123.781 121.223 -0.023 0.000 2.408 328 L HA 0.652 4.993 4.340 0.002 0.000 0.268 328 L C -0.884 175.949 176.870 -0.062 0.000 0.986 328 L CA -0.385 54.390 54.840 -0.108 0.000 0.820 328 L CB 1.839 43.599 42.059 -0.499 0.000 1.303 328 L HN 0.136 nan 8.230 nan 0.000 0.411 329 E N 4.601 124.797 120.200 -0.007 0.000 2.052 329 E HA 0.302 4.653 4.350 0.002 0.000 0.283 329 E C -1.028 175.557 176.600 -0.026 0.000 1.071 329 E CA -0.220 56.176 56.400 -0.006 0.000 0.851 329 E CB 1.547 31.260 29.700 0.021 0.000 1.066 329 E HN 0.423 nan 8.360 nan 0.000 0.396 330 V N 2.920 122.804 119.914 -0.050 0.000 2.398 330 V HA 0.351 4.472 4.120 0.002 0.000 0.286 330 V C 0.394 176.461 176.094 -0.044 0.000 1.026 330 V CA -0.429 61.833 62.300 -0.063 0.000 0.868 330 V CB 1.436 33.200 31.823 -0.099 0.000 0.982 330 V HN 0.721 nan 8.190 nan 0.000 0.443 331 S N 3.698 119.374 115.700 -0.040 0.000 2.732 331 S HA 0.533 5.004 4.470 0.002 0.000 0.293 331 S C 0.216 174.793 174.600 -0.038 0.000 1.159 331 S CA -0.936 57.244 58.200 -0.034 0.000 0.847 331 S CB 1.991 65.175 63.200 -0.026 0.000 1.169 331 S HN 0.511 nan 8.310 nan 0.000 0.501 332 K N 0.350 120.729 120.400 -0.034 0.000 2.486 332 K HA 0.103 4.424 4.320 0.002 0.000 0.194 332 K C 0.293 176.865 176.600 -0.046 0.000 1.033 332 K CA 0.145 56.411 56.287 -0.036 0.000 1.004 332 K CB -0.230 32.253 32.500 -0.029 0.000 0.798 332 K HN 0.487 nan 8.250 nan 0.000 0.495 333 N N 1.334 120.004 118.700 -0.051 0.000 2.402 333 N HA 0.047 4.788 4.740 0.002 0.000 0.252 333 N C 0.443 175.909 175.510 -0.072 0.000 1.118 333 N CA 0.013 53.019 53.050 -0.073 0.000 0.945 333 N CB 1.273 39.718 38.487 -0.071 0.000 1.147 333 N HN 0.061 nan 8.380 nan 0.000 0.495 334 A N 4.348 127.119 122.820 -0.082 0.000 1.902 334 A HA -0.085 4.236 4.320 0.002 0.000 0.217 334 A C 2.099 179.651 177.584 -0.054 0.000 1.181 334 A CA 1.776 53.776 52.037 -0.062 0.000 0.623 334 A CB -0.695 18.273 19.000 -0.053 0.000 0.818 334 A HN 0.728 nan 8.150 nan 0.000 0.443 335 A N -0.984 121.779 122.820 -0.095 0.000 1.902 335 A HA -0.080 4.241 4.320 0.002 0.000 0.217 335 A C 2.308 179.880 177.584 -0.020 0.000 1.181 335 A CA 2.284 54.285 52.037 -0.060 0.000 0.623 335 A CB -1.249 17.681 19.000 -0.117 0.000 0.818 335 A HN 0.426 nan 8.150 nan 0.000 0.443 336 T N -0.314 114.219 114.554 -0.035 0.000 2.821 336 T HA -0.099 4.252 4.350 0.002 0.000 0.267 336 T C 1.985 176.697 174.700 0.020 0.000 1.046 336 T CA 1.846 63.944 62.100 -0.003 0.000 1.139 336 T CB -0.497 68.363 68.868 -0.013 0.000 0.871 336 T HN 0.539 nan 8.240 nan 0.000 0.454 337 T N 2.373 116.931 114.554 0.006 0.000 2.746 337 T HA -0.027 4.324 4.350 0.002 0.000 0.267 337 T C 1.887 176.635 174.700 0.079 0.000 1.039 337 T CA 0.772 62.884 62.100 0.021 0.000 1.142 337 T CB -0.441 68.412 68.868 -0.024 0.000 0.866 337 T HN 0.118 nan 8.240 nan 0.000 0.444 338 L N 1.519 122.783 121.223 0.069 0.000 2.017 338 L HA -0.018 4.323 4.340 0.002 0.000 0.208 338 L C 2.377 179.329 176.870 0.136 0.000 1.073 338 L CA 1.887 56.800 54.840 0.122 0.000 0.745 338 L CB -0.530 41.575 42.059 0.076 0.000 0.894 338 L HN 0.068 nan 8.230 nan 0.000 0.432 339 K N -0.745 119.707 120.400 0.088 0.000 2.032 339 K HA -0.210 4.111 4.320 0.002 0.000 0.209 339 K C 1.877 178.539 176.600 0.105 0.000 1.048 339 K CA 1.797 58.131 56.287 0.078 0.000 0.927 339 K CB -0.123 32.410 32.500 0.055 0.000 0.712 339 K HN 0.435 nan 8.250 nan 0.000 0.441 340 N N 0.251 119.024 118.700 0.121 0.000 2.171 340 N HA -0.139 4.602 4.740 0.002 0.000 0.184 340 N C 1.609 177.256 175.510 0.229 0.000 1.021 340 N CA 0.860 54.000 53.050 0.149 0.000 0.854 340 N CB -0.441 38.115 38.487 0.116 0.000 0.994 340 N HN 0.160 nan 8.380 nan 0.000 0.426 341 F N 1.852 121.848 119.950 0.078 0.000 2.134 341 F HA -0.146 4.382 4.527 0.002 0.000 0.299 341 F C 2.225 178.154 175.800 0.214 0.000 1.097 341 F CA 0.790 58.855 58.000 0.108 0.000 1.264 341 F CB -0.583 38.421 39.000 0.007 0.000 1.001 341 F HN -0.002 nan 8.300 nan 0.000 0.479 342 c N 0.775 119.381 118.600 0.010 0.000 2.413 342 c HA -0.179 4.392 4.570 0.002 0.000 0.276 342 c C 2.803 176.890 174.090 -0.006 0.000 1.248 342 c CA 1.478 57.764 56.329 -0.071 0.000 1.742 342 c CB -1.209 41.310 42.510 0.015 0.000 2.017 342 c HN 0.532 nan 8.230 nan 0.000 0.481 343 K N -0.641 119.806 120.400 0.078 0.000 2.001 343 K HA -0.218 4.103 4.320 0.002 0.000 0.208 343 K C 2.042 178.742 176.600 0.167 0.000 1.048 343 K CA 1.757 58.117 56.287 0.122 0.000 0.932 343 K CB -0.411 32.164 32.500 0.124 0.000 0.715 343 K HN 0.635 nan 8.250 nan 0.000 0.437 344 W N 2.387 123.698 121.300 0.018 0.000 2.318 344 W HA -0.329 4.332 4.660 0.002 0.000 0.313 344 W C 2.227 178.812 176.519 0.111 0.000 1.221 344 W CA 2.662 60.064 57.345 0.095 0.000 1.266 344 W CB -0.244 29.284 29.460 0.114 0.000 1.150 344 W HN 0.364 nan 8.180 nan 0.000 0.496 345 Q N -1.545 118.355 119.800 0.168 0.000 2.167 345 Q HA -0.253 4.088 4.340 0.002 0.000 0.202 345 Q C 2.176 178.235 176.000 0.098 0.000 0.970 345 Q CA 2.249 58.086 55.803 0.055 0.000 0.855 345 Q CB -1.529 27.075 28.738 -0.223 0.000 0.911 345 Q HN 0.602 nan 8.270 nan 0.000 0.438 346 H N 0.485 119.526 119.070 -0.048 0.000 2.357 346 H HA -0.054 4.503 4.556 0.002 0.000 0.301 346 H C 1.700 176.945 175.328 -0.138 0.000 1.082 346 H CA 1.641 57.643 56.048 -0.077 0.000 1.342 346 H CB 0.301 30.026 29.762 -0.061 0.000 1.389 346 H HN 0.472 nan 8.280 nan 0.000 0.511 347 Q N -0.567 119.096 119.800 -0.228 0.000 2.226 347 Q HA -0.158 4.183 4.340 0.002 0.000 0.204 347 Q C 1.283 176.946 176.000 -0.561 0.000 0.975 347 Q CA 1.435 56.990 55.803 -0.412 0.000 0.866 347 Q CB 0.087 28.592 28.738 -0.389 0.000 0.915 347 Q HN 0.674 nan 8.270 nan 0.000 0.440 348 H N -1.147 117.677 119.070 -0.409 0.000 2.575 348 H HA 0.127 4.684 4.556 0.002 0.000 0.267 348 H C 0.032 175.217 175.328 -0.239 0.000 0.966 348 H CA -0.359 55.465 56.048 -0.372 0.000 1.165 348 H CB 0.360 29.763 29.762 -0.599 0.000 1.433 348 H HN 0.023 nan 8.280 nan 0.000 0.544 349 N N 1.478 120.045 118.700 -0.222 0.000 2.525 349 N HA -0.004 4.737 4.740 0.002 0.000 0.271 349 N C -0.416 174.857 175.510 -0.393 0.000 1.194 349 N CA -0.038 52.716 53.050 -0.493 0.000 0.964 349 N CB 0.701 38.788 38.487 -0.665 0.000 1.126 349 N HN 0.157 nan 8.380 nan 0.000 0.452 350 Q N 1.507 121.062 119.800 -0.410 0.000 2.235 350 Q HA 0.237 4.578 4.340 0.002 0.000 0.250 350 Q C -0.238 175.654 176.000 -0.181 0.000 0.909 350 Q CA -0.631 54.937 55.803 -0.391 0.000 0.910 350 Q CB 1.662 29.908 28.738 -0.820 0.000 1.223 350 Q HN 0.571 nan 8.270 nan 0.000 0.432 351 L N 1.369 122.492 121.223 -0.166 0.000 2.455 351 L HA 0.302 4.643 4.340 0.002 0.000 0.272 351 L C 0.319 177.145 176.870 -0.073 0.000 1.174 351 L CA 0.920 55.707 54.840 -0.088 0.000 0.869 351 L CB 0.329 42.341 42.059 -0.078 0.000 1.130 351 L HN 0.838 nan 8.230 nan 0.000 0.474 352 G N 3.751 112.463 108.800 -0.146 0.000 3.322 352 G HA2 -0.207 3.754 3.960 0.002 0.000 0.686 352 G HA3 -0.207 3.754 3.960 0.002 0.000 0.686 352 G C 0.102 174.767 174.900 -0.392 0.000 1.015 352 G CA -0.184 44.799 45.100 -0.195 0.000 0.826 352 G HN 0.780 nan 8.290 nan 0.000 0.538 353 D N 0.864 120.953 120.400 -0.518 0.000 2.350 353 D HA -0.075 4.566 4.640 0.002 0.000 0.216 353 D C 2.100 178.316 176.300 -0.141 0.000 0.968 353 D CA 1.201 54.893 54.000 -0.514 0.000 0.894 353 D CB 0.154 40.770 40.800 -0.306 0.000 0.909 353 D HN 0.642 nan 8.370 nan 0.000 0.520 354 D N -1.430 118.918 120.400 -0.087 0.000 2.277 354 D HA -0.168 4.473 4.640 0.002 0.000 0.208 354 D C 0.961 177.275 176.300 0.024 0.000 0.962 354 D CA 0.193 54.180 54.000 -0.022 0.000 0.865 354 D CB -0.700 40.081 40.800 -0.032 0.000 0.939 354 D HN 0.260 nan 8.370 nan 0.000 0.510 355 H N 1.779 120.829 119.070 -0.033 0.000 2.886 355 H HA 0.044 4.601 4.556 0.002 0.000 0.329 355 H C 0.821 176.179 175.328 0.051 0.000 1.044 355 H CA 0.498 56.551 56.048 0.008 0.000 1.456 355 H CB 1.079 30.846 29.762 0.009 0.000 1.464 355 H HN 0.088 nan 8.280 nan 0.000 0.573 356 E N 2.917 123.150 120.200 0.055 0.000 2.160 356 E HA -0.164 4.187 4.350 0.002 0.000 0.195 356 E C 0.737 177.496 176.600 0.264 0.000 0.991 356 E CA 1.043 57.518 56.400 0.125 0.000 0.810 356 E CB 0.299 30.015 29.700 0.028 0.000 0.742 356 E HN 0.690 nan 8.360 nan 0.000 0.466 357 E N 0.002 120.497 120.200 0.492 0.000 2.463 357 E HA -0.008 4.343 4.350 0.002 0.000 0.193 357 E C -0.159 176.539 176.600 0.162 0.000 1.041 357 E CA -0.102 56.477 56.400 0.298 0.000 0.879 357 E CB 0.119 29.966 29.700 0.246 0.000 0.997 357 E HN 0.248 nan 8.360 nan 0.000 0.478 358 H N 0.814 119.918 119.070 0.056 0.000 2.722 358 H HA 0.071 4.628 4.556 0.002 0.000 0.328 358 H C -0.793 174.527 175.328 -0.015 0.000 1.067 358 H CA -0.169 55.800 56.048 -0.131 0.000 1.447 358 H CB 0.112 29.830 29.762 -0.074 0.000 1.469 358 H HN -0.073 nan 8.280 nan 0.000 0.544 359 Y N 1.682 121.672 120.300 -0.517 0.000 2.509 359 Y HA 0.333 4.884 4.550 0.002 0.000 0.341 359 Y C 0.330 175.966 175.900 -0.440 0.000 1.038 359 Y CA -1.273 56.645 58.100 -0.304 0.000 1.089 359 Y CB 1.004 39.388 38.460 -0.127 0.000 1.241 359 Y HN 0.496 nan 8.280 nan 0.000 0.468 360 D N 1.271 121.703 120.400 0.054 0.000 2.305 360 D HA 0.275 4.916 4.640 0.002 0.000 0.206 360 D C 0.099 176.472 176.300 0.121 0.000 0.974 360 D CA 0.982 55.039 54.000 0.094 0.000 0.871 360 D CB 0.507 41.385 40.800 0.130 0.000 0.947 360 D HN 0.651 nan 8.370 nan 0.000 0.516 361 A N -0.101 122.819 122.820 0.166 0.000 2.574 361 A HA 0.715 5.036 4.320 0.002 0.000 0.297 361 A C -1.542 176.127 177.584 0.142 0.000 1.062 361 A CA -0.445 51.680 52.037 0.146 0.000 0.686 361 A CB 1.832 20.885 19.000 0.089 0.000 1.285 361 A HN 0.026 nan 8.150 nan 0.000 0.403 362 A N 1.650 124.551 122.820 0.134 0.000 2.371 362 A HA 0.782 5.103 4.320 0.002 0.000 0.311 362 A C -0.965 176.796 177.584 0.295 0.000 1.068 362 A CA -0.420 51.688 52.037 0.119 0.000 0.744 362 A CB 0.748 19.769 19.000 0.035 0.000 1.239 362 A HN 0.776 nan 8.150 nan 0.000 0.435 363 I N 2.800 123.501 120.570 0.219 0.000 2.447 363 I HA 0.348 4.519 4.170 0.002 0.000 0.287 363 I C -0.870 175.076 176.117 -0.285 0.000 1.023 363 I CA -0.534 60.747 61.300 -0.031 0.000 1.083 363 I CB 1.287 39.188 38.000 -0.164 0.000 1.245 363 I HN 0.615 nan 8.210 nan 0.000 0.434 364 L N 7.013 127.781 121.223 -0.757 0.000 2.295 364 L HA 0.607 4.948 4.340 0.002 0.000 0.285 364 L C -1.320 175.125 176.870 -0.709 0.000 1.035 364 L CA 0.196 54.464 54.840 -0.954 0.000 0.806 364 L CB 0.871 41.905 42.059 -1.709 0.000 1.214 364 L HN 0.233 nan 8.230 nan 0.000 0.426 365 F N 3.190 122.973 119.950 -0.279 0.000 2.443 365 F HA 0.692 5.220 4.527 0.002 0.000 0.335 365 F C 0.572 176.292 175.800 -0.133 0.000 1.104 365 F CA -0.396 57.512 58.000 -0.154 0.000 1.013 365 F CB 2.095 41.042 39.000 -0.088 0.000 1.136 365 F HN 0.505 nan 8.300 nan 0.000 0.470 366 T N 1.854 116.452 114.554 0.073 0.000 2.900 366 T HA 0.371 4.722 4.350 0.002 0.000 0.303 366 T C 0.588 175.330 174.700 0.070 0.000 1.142 366 T CA -0.673 61.446 62.100 0.033 0.000 1.007 366 T CB 1.370 70.210 68.868 -0.047 0.000 1.156 366 T HN 0.720 nan 8.240 nan 0.000 0.490 367 R N 1.052 121.587 120.500 0.058 0.000 2.297 367 R HA 0.152 4.493 4.340 0.002 0.000 0.197 367 R C 0.276 176.588 176.300 0.020 0.000 0.943 367 R CA -0.013 56.117 56.100 0.051 0.000 1.038 367 R CB 0.235 30.556 30.300 0.035 0.000 0.957 367 R HN 0.576 nan 8.270 nan 0.000 0.484 368 E N 1.962 122.164 120.200 0.003 0.000 2.452 368 E HA -0.091 4.260 4.350 0.002 0.000 0.261 368 E C -0.451 176.146 176.600 -0.006 0.000 0.987 368 E CA 0.266 56.660 56.400 -0.009 0.000 0.926 368 E CB 0.478 30.164 29.700 -0.024 0.000 0.934 368 E HN -0.006 nan 8.360 nan 0.000 0.452 369 D N 3.547 123.943 120.400 -0.006 0.000 2.346 369 D HA 0.019 4.660 4.640 0.002 0.000 0.267 369 D C -0.322 175.971 176.300 -0.013 0.000 1.320 369 D CA 0.009 54.006 54.000 -0.004 0.000 0.951 369 D CB -0.155 40.643 40.800 -0.004 0.000 1.079 369 D HN 0.248 nan 8.370 nan 0.000 0.509 370 L N 3.401 124.615 121.223 -0.014 0.000 2.416 370 L HA 0.205 4.546 4.340 0.002 0.000 0.272 370 L C -0.039 176.816 176.870 -0.024 0.000 1.161 370 L CA -0.523 54.303 54.840 -0.025 0.000 0.845 370 L CB 0.787 42.831 42.059 -0.026 0.000 1.119 370 L HN 0.423 nan 8.230 nan 0.000 0.464 371 c N 2.970 121.547 118.600 -0.038 0.000 2.340 371 c HA 0.628 5.199 4.570 0.002 0.000 0.323 371 c C 0.951 174.995 174.090 -0.075 0.000 1.260 371 c CA -0.871 55.432 56.329 -0.043 0.000 1.464 371 c CB 0.560 43.043 42.510 -0.045 0.000 2.156 371 c HN 0.968 nan 8.230 nan 0.000 0.476 372 G N 0.741 109.507 108.800 -0.058 0.000 2.525 372 G HA2 0.213 4.174 3.960 0.002 0.000 0.287 372 G HA3 0.213 4.174 3.960 0.002 0.000 0.287 372 G C 0.812 175.613 174.900 -0.166 0.000 1.350 372 G CA -0.147 44.899 45.100 -0.090 0.000 1.039 372 G HN 0.874 nan 8.290 nan 0.000 0.513 373 H N -0.912 118.040 119.070 -0.198 0.000 2.489 373 H HA -0.048 4.508 4.556 0.001 0.000 0.293 373 H C 1.620 176.651 175.328 -0.495 0.000 1.066 373 H CA 1.528 57.339 56.048 -0.395 0.000 1.305 373 H CB 0.375 29.791 29.762 -0.576 0.000 1.386 373 H HN 0.497 nan 8.280 nan 0.000 0.551 374 H N -1.932 117.204 119.070 0.108 0.000 2.927 374 H HA 0.270 4.827 4.556 0.001 0.000 0.255 374 H C 0.431 175.780 175.328 0.035 0.000 0.974 374 H CA 0.288 56.376 56.048 0.067 0.000 1.199 374 H CB 1.148 30.947 29.762 0.063 0.000 1.447 374 H HN 0.044 nan 8.280 nan 0.000 0.467 375 S N -0.844 114.921 115.700 0.109 0.000 2.567 375 S HA 0.205 4.676 4.470 0.002 0.000 0.270 375 S C 0.092 174.708 174.600 0.027 0.000 1.152 375 S CA -0.538 57.700 58.200 0.063 0.000 0.835 375 S CB 0.811 64.051 63.200 0.068 0.000 1.115 375 S HN 0.234 nan 8.310 nan 0.000 0.459 376 c N 2.036 120.645 118.600 0.014 0.000 2.626 376 c HA 0.212 4.783 4.570 0.002 0.000 0.266 376 c C 1.581 175.676 174.090 0.008 0.000 1.317 376 c CA -0.162 56.169 56.329 0.004 0.000 1.716 376 c CB -1.675 40.834 42.510 -0.001 0.000 1.819 376 c HN 0.813 nan 8.230 nan 0.000 0.578 377 D N 1.006 121.414 120.400 0.013 0.000 2.263 377 D HA -0.057 4.584 4.640 0.002 0.000 0.208 377 D C 1.077 177.377 176.300 0.000 0.000 0.971 377 D CA 0.847 54.851 54.000 0.006 0.000 0.867 377 D CB -0.340 40.461 40.800 0.003 0.000 0.929 377 D HN 0.372 nan 8.370 nan 0.000 0.492 378 T N 0.623 115.181 114.554 0.007 0.000 2.867 378 T HA -0.033 4.318 4.350 0.002 0.000 0.290 378 T C 1.515 176.214 174.700 -0.002 0.000 1.025 378 T CA 0.393 62.496 62.100 0.004 0.000 1.146 378 T CB 0.664 69.538 68.868 0.009 0.000 1.024 378 T HN 0.062 nan 8.240 nan 0.000 0.519 379 L N 1.858 123.073 121.223 -0.012 0.000 2.749 379 L HA 0.398 4.739 4.340 0.002 0.000 0.242 379 L C 1.225 178.092 176.870 -0.005 0.000 1.103 379 L CA -0.084 54.753 54.840 -0.004 0.000 0.906 379 L CB 0.448 42.498 42.059 -0.016 0.000 1.228 379 L HN 0.789 nan 8.230 nan 0.000 0.517 380 G N -0.044 108.757 108.800 0.001 0.000 2.646 380 G HA2 0.590 4.551 3.960 0.002 0.000 0.291 380 G HA3 0.590 4.551 3.960 0.002 0.000 0.291 380 G C -1.807 173.128 174.900 0.058 0.000 1.445 380 G CA -0.341 44.769 45.100 0.017 0.000 0.814 380 G HN -0.176 nan 8.290 nan 0.000 0.495 381 M N 0.409 120.042 119.600 0.055 0.000 2.413 381 M HA 0.710 5.191 4.480 0.002 0.000 0.287 381 M C -1.468 174.877 176.300 0.076 0.000 1.186 381 M CA -0.543 54.799 55.300 0.070 0.000 0.927 381 M CB 2.247 34.867 32.600 0.034 0.000 1.715 381 M HN 1.500 nan 8.290 nan 0.000 0.478 382 A N 2.444 125.308 122.820 0.073 0.000 2.605 382 A HA 0.617 4.938 4.320 0.002 0.000 0.294 382 A C -1.753 175.831 177.584 0.001 0.000 1.062 382 A CA -0.840 51.239 52.037 0.069 0.000 0.682 382 A CB 1.381 20.458 19.000 0.128 0.000 1.278 382 A HN 0.747 nan 8.150 nan 0.000 0.410 383 D N 0.203 120.608 120.400 0.008 0.000 2.361 383 D HA 0.368 5.009 4.640 0.002 0.000 0.239 383 D C -0.171 176.105 176.300 -0.040 0.000 1.200 383 D CA 0.378 54.362 54.000 -0.028 0.000 0.915 383 D CB 1.240 42.035 40.800 -0.008 0.000 1.170 383 D HN 0.218 nan 8.370 nan 0.000 0.444 384 V N 0.614 120.482 119.914 -0.078 0.000 2.347 384 V HA 0.489 4.610 4.120 0.002 0.000 0.280 384 V C 1.109 177.174 176.094 -0.049 0.000 1.021 384 V CA 0.075 62.324 62.300 -0.085 0.000 0.847 384 V CB 0.778 32.508 31.823 -0.155 0.000 0.990 384 V HN 0.891 nan 8.190 nan 0.000 0.444 385 G N 4.095 112.874 108.800 -0.034 0.000 2.141 385 G HA2 -0.249 3.712 3.960 0.002 0.000 0.242 385 G HA3 -0.249 3.712 3.960 0.002 0.000 0.242 385 G C 0.541 175.566 174.900 0.208 0.000 0.982 385 G CA 0.354 45.519 45.100 0.109 0.000 0.662 385 G HN 1.035 nan 8.290 nan 0.000 0.527 386 T N -1.627 112.990 114.554 0.106 0.000 3.223 386 T HA 0.481 4.832 4.350 0.002 0.000 0.259 386 T C 1.961 176.731 174.700 0.115 0.000 1.015 386 T CA 0.426 62.579 62.100 0.087 0.000 0.908 386 T CB 0.340 69.227 68.868 0.032 0.000 1.054 386 T HN 0.400 nan 8.240 nan 0.000 0.567 387 I N 0.297 120.975 120.570 0.180 0.000 2.423 387 I HA -0.114 4.057 4.170 0.002 0.000 0.254 387 I C 1.080 177.283 176.117 0.143 0.000 1.151 387 I CA 0.953 62.345 61.300 0.153 0.000 1.421 387 I CB 0.097 38.195 38.000 0.163 0.000 1.079 387 I HN 0.394 nan 8.210 nan 0.000 0.431 388 c N 0.339 119.028 118.600 0.150 0.000 2.778 388 c HA 0.294 4.865 4.570 0.002 0.000 0.294 388 c C 0.818 174.954 174.090 0.076 0.000 1.331 388 c CA -0.374 56.021 56.329 0.109 0.000 1.741 388 c CB -1.270 41.296 42.510 0.093 0.000 2.106 388 c HN 0.255 nan 8.230 nan 0.000 0.603 389 S N 2.461 118.198 115.700 0.062 0.000 2.488 389 S HA 0.221 4.692 4.470 0.002 0.000 0.310 389 S C -1.689 172.913 174.600 0.004 0.000 1.093 389 S CA -0.449 57.763 58.200 0.021 0.000 1.129 389 S CB 1.004 64.204 63.200 -0.001 0.000 0.989 389 S HN 0.253 nan 8.310 nan 0.000 0.479 390 P HA -0.150 nan 4.420 nan 0.000 0.217 390 P C 1.150 178.401 177.300 -0.081 0.000 1.148 390 P CA 1.045 64.170 63.100 0.041 0.000 0.828 390 P CB 0.228 32.013 31.700 0.142 0.000 0.783 391 E N -0.933 119.062 120.200 -0.342 0.000 2.204 391 E HA -0.133 4.218 4.350 0.002 0.000 0.195 391 E C 1.151 177.628 176.600 -0.204 0.000 0.990 391 E CA 0.763 56.832 56.400 -0.551 0.000 0.821 391 E CB 0.016 29.402 29.700 -0.524 0.000 0.750 391 E HN 0.165 nan 8.360 nan 0.000 0.477 392 R N -0.295 120.144 120.500 -0.101 0.000 2.600 392 R HA 0.151 4.492 4.340 0.002 0.000 0.392 392 R C 0.064 176.370 176.300 0.010 0.000 1.032 392 R CA 0.022 56.099 56.100 -0.037 0.000 1.139 392 R CB 0.913 31.194 30.300 -0.033 0.000 1.400 392 R HN -0.161 nan 8.270 nan 0.000 0.566 393 S N 1.493 117.209 115.700 0.025 0.000 3.170 393 S HA 0.327 4.798 4.470 0.002 0.000 0.257 393 S C -0.191 174.458 174.600 0.083 0.000 1.284 393 S CA -0.428 57.810 58.200 0.063 0.000 0.973 393 S CB -0.674 62.574 63.200 0.080 0.000 1.330 393 S HN 0.391 nan 8.310 nan 0.000 0.493 394 c N 1.601 120.256 118.600 0.093 0.000 3.239 394 c HA 0.980 5.551 4.570 0.002 0.000 0.329 394 c C -0.356 173.839 174.090 0.174 0.000 1.252 394 c CA -0.999 55.423 56.329 0.154 0.000 1.323 394 c CB 0.603 43.171 42.510 0.096 0.000 1.663 394 c HN 0.813 nan 8.230 nan 0.000 0.487 395 A N 0.829 123.781 122.820 0.219 0.000 2.572 395 A HA 0.977 5.298 4.320 0.002 0.000 0.295 395 A C -0.761 176.815 177.584 -0.014 0.000 1.072 395 A CA -0.179 51.917 52.037 0.098 0.000 0.691 395 A CB 1.410 20.437 19.000 0.045 0.000 1.291 395 A HN 2.456 nan 8.150 nan 0.000 0.404 396 V N -0.518 119.346 119.914 -0.084 0.000 2.604 396 V HA 0.865 4.986 4.120 0.002 0.000 0.305 396 V C -0.920 175.047 176.094 -0.211 0.000 1.043 396 V CA -0.773 61.389 62.300 -0.230 0.000 0.888 396 V CB 1.505 33.231 31.823 -0.161 0.000 0.995 396 V HN 0.667 nan 8.190 nan 0.000 0.429 397 I N 2.763 123.145 120.570 -0.313 0.000 2.499 397 I HA 0.495 4.666 4.170 0.002 0.000 0.288 397 I C -0.059 176.002 176.117 -0.093 0.000 1.048 397 I CA -0.343 60.821 61.300 -0.228 0.000 1.062 397 I CB 1.901 39.639 38.000 -0.436 0.000 1.238 397 I HN 0.970 nan 8.210 nan 0.000 0.426 398 E N 4.340 124.535 120.200 -0.010 0.000 2.180 398 E HA 0.055 4.406 4.350 0.002 0.000 0.283 398 E C -0.680 175.992 176.600 0.119 0.000 1.061 398 E CA -0.377 56.049 56.400 0.044 0.000 0.861 398 E CB 0.820 30.540 29.700 0.033 0.000 1.056 398 E HN 0.466 nan 8.360 nan 0.000 0.407 399 D N 4.282 124.783 120.400 0.170 0.000 2.435 399 D HA -0.047 4.594 4.640 0.002 0.000 0.230 399 D C 0.499 176.899 176.300 0.165 0.000 1.215 399 D CA -0.168 53.972 54.000 0.233 0.000 0.947 399 D CB 0.484 41.467 40.800 0.304 0.000 1.048 399 D HN 0.488 nan 8.370 nan 0.000 0.512 400 D N 2.574 123.062 120.400 0.147 0.000 2.355 400 D HA 0.023 4.664 4.640 0.002 0.000 0.218 400 D C 1.368 177.711 176.300 0.071 0.000 1.004 400 D CA 0.552 54.610 54.000 0.097 0.000 0.880 400 D CB 0.041 40.905 40.800 0.107 0.000 0.911 400 D HN 0.557 nan 8.370 nan 0.000 0.528 401 G N 0.538 109.406 108.800 0.114 0.000 2.176 401 G HA2 -0.286 3.675 3.960 0.002 0.000 0.253 401 G HA3 -0.286 3.675 3.960 0.002 0.000 0.253 401 G C 0.493 175.428 174.900 0.058 0.000 0.979 401 G CA 0.603 45.760 45.100 0.094 0.000 0.641 401 G HN 0.481 nan 8.290 nan 0.000 0.530 402 L N -2.389 118.842 121.223 0.013 0.000 2.598 402 L HA 0.517 4.858 4.340 0.002 0.000 0.205 402 L C 1.683 178.538 176.870 -0.024 0.000 1.054 402 L CA 1.028 55.810 54.840 -0.095 0.000 0.934 402 L CB -0.106 41.751 42.059 -0.338 0.000 1.704 402 L HN 0.087 nan 8.230 nan 0.000 0.491 403 H N 0.013 119.182 119.070 0.166 0.000 2.551 403 H HA 0.420 4.977 4.556 0.002 0.000 0.271 403 H C 1.938 177.394 175.328 0.214 0.000 0.984 403 H CA 0.594 56.782 56.048 0.233 0.000 1.164 403 H CB 0.247 30.086 29.762 0.129 0.000 1.437 403 H HN 0.469 nan 8.280 nan 0.000 0.550 404 A N 1.443 124.408 122.820 0.241 0.000 1.927 404 A HA -0.219 4.102 4.320 0.002 0.000 0.220 404 A C 2.654 180.299 177.584 0.103 0.000 1.185 404 A CA 1.991 54.141 52.037 0.188 0.000 0.639 404 A CB -0.748 18.378 19.000 0.211 0.000 0.820 404 A HN 0.414 nan 8.150 nan 0.000 0.451 405 A N -1.307 121.476 122.820 -0.063 0.000 1.933 405 A HA 0.028 4.349 4.320 0.002 0.000 0.218 405 A C 1.968 179.410 177.584 -0.238 0.000 1.175 405 A CA 1.481 53.377 52.037 -0.235 0.000 0.628 405 A CB -0.731 17.981 19.000 -0.481 0.000 0.814 405 A HN 0.520 nan 8.150 nan 0.000 0.444 406 F N 0.271 120.247 119.950 0.043 0.000 2.206 406 F HA -0.092 4.436 4.527 0.002 0.000 0.298 406 F C 2.718 178.538 175.800 0.033 0.000 1.090 406 F CA 1.528 59.532 58.000 0.007 0.000 1.323 406 F CB -0.881 38.108 39.000 -0.018 0.000 1.028 406 F HN 0.092 nan 8.300 nan 0.000 0.492 407 T N -0.076 114.600 114.554 0.205 0.000 2.746 407 T HA -0.155 4.196 4.350 0.002 0.000 0.267 407 T C 2.220 177.002 174.700 0.137 0.000 1.039 407 T CA 1.357 63.526 62.100 0.117 0.000 1.142 407 T CB -0.591 68.329 68.868 0.086 0.000 0.866 407 T HN 0.027 nan 8.240 nan 0.000 0.444 408 V N 1.728 121.715 119.914 0.121 0.000 2.287 408 V HA -0.205 3.916 4.120 0.002 0.000 0.248 408 V C 2.902 179.113 176.094 0.196 0.000 1.053 408 V CA 1.810 64.179 62.300 0.115 0.000 1.027 408 V CB -1.232 30.669 31.823 0.129 0.000 0.646 408 V HN 0.546 nan 8.190 nan 0.000 0.447 409 A N -0.712 122.246 122.820 0.231 0.000 1.902 409 A HA -0.310 4.011 4.320 0.002 0.000 0.217 409 A C 2.099 179.920 177.584 0.395 0.000 1.181 409 A CA 2.339 54.609 52.037 0.388 0.000 0.623 409 A CB -0.897 18.235 19.000 0.219 0.000 0.818 409 A HN 0.795 nan 8.150 nan 0.000 0.443 410 H N -0.598 118.563 119.070 0.151 0.000 2.321 410 H HA -0.095 4.462 4.556 0.002 0.000 0.300 410 H C 1.969 177.305 175.328 0.014 0.000 1.087 410 H CA 1.700 57.788 56.048 0.066 0.000 1.319 410 H CB 0.127 29.902 29.762 0.022 0.000 1.379 410 H HN 0.373 nan 8.280 nan 0.000 0.501 411 E N 0.619 120.996 120.200 0.295 0.000 2.072 411 E HA -0.124 4.227 4.350 0.002 0.000 0.191 411 E C 2.495 179.191 176.600 0.160 0.000 0.985 411 E CA 0.952 57.504 56.400 0.252 0.000 0.801 411 E CB -0.164 29.654 29.700 0.195 0.000 0.750 411 E HN 0.634 nan 8.360 nan 0.000 0.452 412 I N 0.967 121.630 120.570 0.155 0.000 2.264 412 I HA -0.210 3.961 4.170 0.002 0.000 0.248 412 I C 2.444 178.616 176.117 0.092 0.000 1.111 412 I CA 1.266 62.629 61.300 0.105 0.000 1.382 412 I CB -0.623 37.415 38.000 0.065 0.000 1.060 412 I HN 0.114 nan 8.210 nan 0.000 0.418 413 G N 0.263 109.156 108.800 0.156 0.000 2.446 413 G HA2 -0.274 3.687 3.960 0.002 0.000 0.217 413 G HA3 -0.274 3.687 3.960 0.002 0.000 0.217 413 G C 1.497 176.312 174.900 -0.141 0.000 1.168 413 G CA 0.805 45.908 45.100 0.005 0.000 0.771 413 G HN 0.345 nan 8.290 nan 0.000 0.551 414 H N 0.565 119.578 119.070 -0.095 0.000 2.319 414 H HA -0.015 4.542 4.556 0.002 0.000 0.297 414 H C 2.782 178.021 175.328 -0.148 0.000 1.097 414 H CA 1.214 57.179 56.048 -0.138 0.000 1.285 414 H CB -0.578 29.140 29.762 -0.073 0.000 1.368 414 H HN 0.269 nan 8.280 nan 0.000 0.495 415 L N 0.282 121.527 121.223 0.036 0.000 2.127 415 L HA -0.170 4.171 4.340 0.002 0.000 0.211 415 L C 2.049 178.831 176.870 -0.146 0.000 1.089 415 L CA 0.738 55.571 54.840 -0.011 0.000 0.757 415 L CB -0.344 41.732 42.059 0.028 0.000 0.899 415 L HN 0.148 nan 8.230 nan 0.000 0.434 416 L N -0.322 120.721 121.223 -0.299 0.000 2.645 416 L HA 0.128 4.469 4.340 0.002 0.000 0.235 416 L C 1.329 177.387 176.870 -1.353 0.000 1.150 416 L CA 0.493 54.890 54.840 -0.738 0.000 0.911 416 L CB -0.323 41.493 42.059 -0.405 0.000 1.077 416 L HN 0.464 nan 8.230 nan 0.000 0.438 417 G N -0.176 108.144 108.800 -0.799 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 0.150 174.867 174.900 -0.305 0.000 0.982 417 G CA -0.454 44.315 45.100 -0.552 0.000 0.650 417 G HN 0.196 nan 8.290 nan 0.000 0.527 418 L N 1.492 122.562 121.223 -0.255 0.000 2.349 418 L HA 0.569 4.910 4.340 0.002 0.000 0.275 418 L C 0.839 177.632 176.870 -0.128 0.000 1.115 418 L CA -0.396 54.334 54.840 -0.183 0.000 0.820 418 L CB 1.415 43.354 42.059 -0.200 0.000 1.135 418 L HN 0.155 nan 8.230 nan 0.000 0.445 419 S N -0.076 115.525 115.700 -0.166 0.000 2.730 419 S HA 0.362 4.833 4.470 0.002 0.000 0.284 419 S C -0.374 174.207 174.600 -0.032 0.000 1.153 419 S CA -0.682 57.418 58.200 -0.167 0.000 0.995 419 S CB 0.769 63.809 63.200 -0.265 0.000 1.058 419 S HN 0.483 nan 8.310 nan 0.000 0.552 420 H N 0.808 119.947 119.070 0.115 0.000 2.732 420 H HA 0.073 4.630 4.556 0.002 0.000 0.351 420 H C 0.412 175.807 175.328 0.112 0.000 1.090 420 H CA -0.419 55.695 56.048 0.111 0.000 1.431 420 H CB 0.502 30.354 29.762 0.150 0.000 1.447 420 H HN 0.535 nan 8.280 nan 0.000 0.582 421 D N 1.397 121.931 120.400 0.222 0.000 2.218 421 D HA -0.142 4.499 4.640 0.002 0.000 0.204 421 D C 1.071 177.457 176.300 0.144 0.000 0.976 421 D CA 1.163 55.251 54.000 0.147 0.000 0.853 421 D CB -0.056 40.795 40.800 0.085 0.000 0.939 421 D HN 0.687 nan 8.370 nan 0.000 0.481 422 D N -0.068 120.421 120.400 0.148 0.000 2.340 422 D HA -0.036 4.605 4.640 0.002 0.000 0.217 422 D C 0.479 176.865 176.300 0.144 0.000 1.081 422 D CA -0.102 53.967 54.000 0.114 0.000 0.842 422 D CB -0.369 40.469 40.800 0.063 0.000 0.934 422 D HN -0.016 nan 8.370 nan 0.000 0.511 423 S N -0.352 115.471 115.700 0.204 0.000 2.614 423 S HA 0.124 4.595 4.470 0.002 0.000 0.265 423 S C 1.147 175.859 174.600 0.187 0.000 1.303 423 S CA -0.719 57.606 58.200 0.207 0.000 1.000 423 S CB 2.456 65.803 63.200 0.245 0.000 0.935 423 S HN 0.059 nan 8.310 nan 0.000 0.551 424 K N 0.130 120.627 120.400 0.162 0.000 2.057 424 K HA -0.148 4.173 4.320 0.002 0.000 0.207 424 K C 1.835 178.530 176.600 0.159 0.000 1.049 424 K CA 1.421 57.786 56.287 0.130 0.000 0.931 424 K CB -0.400 32.161 32.500 0.102 0.000 0.714 424 K HN 0.697 nan 8.250 nan 0.000 0.440 425 F N 1.235 121.229 119.950 0.073 0.000 2.063 425 F HA -0.375 4.153 4.527 0.001 0.000 0.298 425 F C 2.213 178.099 175.800 0.144 0.000 1.109 425 F CA 1.916 59.968 58.000 0.087 0.000 1.212 425 F CB -0.527 38.524 39.000 0.085 0.000 0.973 425 F HN 0.109 nan 8.300 nan 0.000 0.480 426 c N 0.424 119.249 118.600 0.375 0.000 2.466 426 c HA -0.103 4.468 4.570 0.002 0.000 0.278 426 c C 2.660 176.895 174.090 0.241 0.000 1.288 426 c CA 1.122 57.667 56.329 0.360 0.000 1.722 426 c CB -1.102 41.606 42.510 0.330 0.000 2.017 426 c HN 0.540 nan 8.230 nan 0.000 0.488 427 E N 0.660 120.951 120.200 0.152 0.000 2.051 427 E HA -0.192 4.159 4.350 0.002 0.000 0.192 427 E C 2.093 178.712 176.600 0.031 0.000 0.991 427 E CA 1.110 57.568 56.400 0.096 0.000 0.799 427 E CB -0.220 29.526 29.700 0.077 0.000 0.748 427 E HN 0.677 nan 8.360 nan 0.000 0.449 428 E N -0.079 120.109 120.200 -0.019 0.000 2.208 428 E HA -0.081 4.270 4.350 0.002 0.000 0.193 428 E C 1.943 178.436 176.600 -0.179 0.000 0.988 428 E CA 1.069 57.422 56.400 -0.078 0.000 0.828 428 E CB 0.091 29.748 29.700 -0.073 0.000 0.763 428 E HN 0.202 nan 8.360 nan 0.000 0.478 429 T N -0.054 114.320 114.554 -0.300 0.000 2.978 429 T HA 0.012 4.364 4.350 0.002 0.000 0.262 429 T C 1.049 175.292 174.700 -0.761 0.000 1.063 429 T CA 0.714 62.435 62.100 -0.632 0.000 1.140 429 T CB -0.006 68.275 68.868 -0.978 0.000 0.886 429 T HN 0.085 nan 8.240 nan 0.000 0.470 430 F N 0.542 120.449 119.950 -0.072 0.000 2.729 430 F HA 0.498 5.025 4.527 0.001 0.000 0.315 430 F C 1.601 177.393 175.800 -0.013 0.000 1.102 430 F CA -0.202 57.779 58.000 -0.032 0.000 1.204 430 F CB 0.495 39.488 39.000 -0.013 0.000 1.052 430 F HN 0.337 nan 8.300 nan 0.000 0.551 431 G N 0.730 109.583 108.800 0.088 0.000 2.488 431 G HA2 -0.253 3.708 3.960 0.002 0.000 0.237 431 G HA3 -0.253 3.708 3.960 0.002 0.000 0.237 431 G C -0.069 174.875 174.900 0.073 0.000 1.209 431 G CA -0.434 44.702 45.100 0.061 0.000 0.929 431 G HN 0.567 nan 8.290 nan 0.000 0.578 432 S N -0.008 115.728 115.700 0.060 0.000 2.525 432 S HA 0.436 4.907 4.470 0.002 0.000 0.285 432 S C 0.651 175.288 174.600 0.062 0.000 1.283 432 S CA 1.074 59.304 58.200 0.050 0.000 1.072 432 S CB 1.193 64.415 63.200 0.036 0.000 0.867 432 S HN 2.043 nan 8.310 nan 0.000 0.492 433 T N 2.530 117.119 114.554 0.058 0.000 2.908 433 T HA 0.040 4.391 4.350 0.002 0.000 0.301 433 T C -0.014 174.709 174.700 0.039 0.000 1.019 433 T CA 0.012 62.148 62.100 0.060 0.000 1.152 433 T CB -0.241 68.661 68.868 0.057 0.000 0.966 433 T HN 0.754 nan 8.240 nan 0.000 0.540 434 E N 4.059 124.281 120.200 0.036 0.000 2.259 434 E HA 0.199 4.551 4.350 0.002 0.000 0.281 434 E C -0.345 176.254 176.600 -0.001 0.000 1.027 434 E CA -0.751 55.657 56.400 0.014 0.000 0.838 434 E CB 0.672 30.377 29.700 0.008 0.000 1.066 434 E HN 0.664 nan 8.360 nan 0.000 0.401 435 D N 2.160 122.550 120.400 -0.017 0.000 2.294 435 D HA 0.152 4.793 4.640 0.002 0.000 0.250 435 D C 0.041 176.305 176.300 -0.060 0.000 1.058 435 D CA -0.372 53.607 54.000 -0.035 0.000 0.950 435 D CB 1.093 41.873 40.800 -0.035 0.000 1.158 435 D HN 0.367 nan 8.370 nan 0.000 0.453 436 K N -0.470 119.878 120.400 -0.085 0.000 3.230 436 K HA -0.155 4.166 4.320 0.002 0.000 0.285 436 K C -0.142 176.364 176.600 -0.157 0.000 1.196 436 K CA 0.658 56.870 56.287 -0.124 0.000 0.838 436 K CB -0.524 31.908 32.500 -0.113 0.000 1.262 436 K HN 0.296 nan 8.250 nan 0.000 0.492 437 R N 0.103 120.521 120.500 -0.136 0.000 2.782 437 R HA 0.340 4.681 4.340 0.002 0.000 0.258 437 R C 1.415 177.601 176.300 -0.190 0.000 1.055 437 R CA -0.823 55.170 56.100 -0.178 0.000 1.065 437 R CB 0.229 30.472 30.300 -0.095 0.000 1.172 437 R HN -0.029 nan 8.270 nan 0.000 0.510 438 L N 0.735 121.769 121.223 -0.316 0.000 2.141 438 L HA -0.060 4.281 4.340 0.002 0.000 0.209 438 L C 1.516 178.390 176.870 0.008 0.000 1.094 438 L CA 1.160 55.834 54.840 -0.277 0.000 0.763 438 L CB -0.088 41.542 42.059 -0.714 0.000 0.908 438 L HN 0.343 nan 8.230 nan 0.000 0.437 439 M N -0.768 118.843 119.600 0.019 0.000 2.581 439 M HA 0.092 4.573 4.480 0.002 0.000 0.224 439 M C 0.931 177.325 176.300 0.157 0.000 1.171 439 M CA 0.118 55.436 55.300 0.030 0.000 0.993 439 M CB -0.982 31.613 32.600 -0.008 0.000 1.685 439 M HN 0.021 nan 8.290 nan 0.000 0.479 440 S N 1.162 116.917 115.700 0.091 0.000 2.558 440 S HA 0.036 4.507 4.470 0.002 0.000 0.288 440 S C 1.422 176.009 174.600 -0.022 0.000 1.318 440 S CA 0.378 58.592 58.200 0.023 0.000 1.056 440 S CB 0.637 63.806 63.200 -0.050 0.000 0.853 440 S HN 0.591 nan 8.310 nan 0.000 0.505 441 S N 4.281 119.867 115.700 -0.190 0.000 2.527 441 S HA 0.224 4.695 4.470 0.002 0.000 0.222 441 S C 0.467 174.924 174.600 -0.239 0.000 0.985 441 S CA -0.060 57.888 58.200 -0.421 0.000 0.921 441 S CB -0.428 62.478 63.200 -0.490 0.000 0.772 441 S HN 0.637 nan 8.310 nan 0.000 0.529 442 I N 1.049 121.518 120.570 -0.168 0.000 2.797 442 I HA 0.401 4.572 4.170 0.002 0.000 0.307 442 I C -0.629 175.382 176.117 -0.177 0.000 1.033 442 I CA -1.310 59.901 61.300 -0.147 0.000 1.071 442 I CB 2.058 39.997 38.000 -0.101 0.000 1.255 442 I HN 0.046 nan 8.210 nan 0.000 0.445 443 L N 4.002 125.113 121.223 -0.188 0.000 2.278 443 L HA 0.410 4.751 4.340 0.002 0.000 0.287 443 L C 0.104 176.872 176.870 -0.170 0.000 1.072 443 L CA 0.128 54.819 54.840 -0.248 0.000 0.819 443 L CB 0.696 42.577 42.059 -0.297 0.000 1.176 443 L HN 0.771 nan 8.230 nan 0.000 0.435 444 T N -0.019 114.426 114.554 -0.181 0.000 3.025 444 T HA 0.297 4.648 4.350 0.002 0.000 0.142 444 T C -0.027 174.580 174.700 -0.154 0.000 0.865 444 T CA 0.077 62.097 62.100 -0.133 0.000 0.837 444 T CB 1.064 69.864 68.868 -0.113 0.000 1.934 444 T HN 0.653 nan 8.240 nan 0.000 0.331 445 S N 0.205 115.793 115.700 -0.187 0.000 2.625 445 S HA 0.730 5.201 4.470 0.002 0.000 0.271 445 S C -1.962 172.468 174.600 -0.283 0.000 1.161 445 S CA -0.919 57.139 58.200 -0.237 0.000 0.820 445 S CB 1.404 64.506 63.200 -0.164 0.000 1.137 445 S HN 0.293 nan 8.310 nan 0.000 0.470 446 I N 2.266 122.619 120.570 -0.361 0.000 2.378 446 I HA 0.394 4.565 4.170 0.002 0.000 0.291 446 I C -0.285 175.693 176.117 -0.230 0.000 0.992 446 I CA -0.400 60.700 61.300 -0.333 0.000 1.154 446 I CB 1.339 39.079 38.000 -0.433 0.000 1.315 446 I HN 0.849 nan 8.210 nan 0.000 0.448 447 D N 5.468 125.746 120.400 -0.203 0.000 2.346 447 D HA 0.216 4.858 4.640 0.002 0.000 0.260 447 D C 0.991 177.178 176.300 -0.188 0.000 1.252 447 D CA 0.017 53.922 54.000 -0.159 0.000 0.895 447 D CB 1.417 42.137 40.800 -0.133 0.000 1.097 447 D HN 0.654 nan 8.370 nan 0.000 0.489 448 A N 3.147 125.888 122.820 -0.131 0.000 2.067 448 A HA -0.143 4.178 4.320 0.002 0.000 0.219 448 A C 2.059 179.566 177.584 -0.129 0.000 1.158 448 A CA 1.558 53.524 52.037 -0.120 0.000 0.661 448 A CB -0.312 18.669 19.000 -0.030 0.000 0.801 448 A HN 0.595 nan 8.150 nan 0.000 0.452 449 S N -1.624 114.031 115.700 -0.074 0.000 2.496 449 S HA 0.098 4.569 4.470 0.002 0.000 0.224 449 S C 0.761 175.342 174.600 -0.033 0.000 0.996 449 S CA 0.881 59.101 58.200 0.033 0.000 0.927 449 S CB -0.026 63.200 63.200 0.043 0.000 0.774 449 S HN 0.459 nan 8.310 nan 0.000 0.524 450 K N 1.371 121.632 120.400 -0.231 0.000 2.987 450 K HA 0.258 4.579 4.320 0.002 0.000 0.224 450 K C -2.797 173.610 176.600 -0.323 0.000 1.209 450 K CA -1.194 54.955 56.287 -0.230 0.000 0.971 450 K CB 1.427 33.902 32.500 -0.041 0.000 1.252 450 K HN -0.005 nan 8.250 nan 0.000 0.580 451 P HA -0.044 nan 4.420 nan 0.000 0.233 451 P C -0.668 176.215 177.300 -0.694 0.000 1.167 451 P CA 0.469 63.180 63.100 -0.648 0.000 0.770 451 P CB 0.127 31.315 31.700 -0.854 0.000 0.837 452 W N 0.679 121.878 121.300 -0.167 0.000 2.736 452 W HA 0.385 5.046 4.660 0.001 0.000 0.335 452 W C 0.656 177.116 176.519 -0.099 0.000 1.059 452 W CA -0.723 56.545 57.345 -0.129 0.000 1.226 452 W CB 1.124 30.512 29.460 -0.120 0.000 1.416 452 W HN -0.255 nan 8.180 nan 0.000 0.505 453 S N 0.974 116.767 115.700 0.155 0.000 2.645 453 S HA 0.214 4.685 4.470 0.002 0.000 0.266 453 S C 1.170 175.756 174.600 -0.022 0.000 1.258 453 S CA -0.487 57.737 58.200 0.040 0.000 0.990 453 S CB 1.598 64.802 63.200 0.008 0.000 0.967 453 S HN 0.542 nan 8.310 nan 0.000 0.556 454 K N 0.258 120.606 120.400 -0.088 0.000 2.097 454 K HA -0.085 4.236 4.320 0.002 0.000 0.206 454 K C 2.234 178.526 176.600 -0.513 0.000 1.049 454 K CA 1.805 57.975 56.287 -0.194 0.000 0.933 454 K CB -1.245 31.183 32.500 -0.120 0.000 0.717 454 K HN 0.709 nan 8.250 nan 0.000 0.442 455 c N 0.363 118.601 118.600 -0.603 0.000 2.413 455 c HA -0.134 4.437 4.570 0.002 0.000 0.276 455 c C 2.473 176.337 174.090 -0.378 0.000 1.248 455 c CA 1.856 57.678 56.329 -0.844 0.000 1.742 455 c CB -1.231 41.120 42.510 -0.264 0.000 2.017 455 c HN 0.638 nan 8.230 nan 0.000 0.481 456 T N 0.763 115.216 114.554 -0.168 0.000 2.674 456 T HA -0.164 4.187 4.350 0.002 0.000 0.265 456 T C 2.033 176.644 174.700 -0.149 0.000 1.039 456 T CA 2.356 64.396 62.100 -0.100 0.000 1.150 456 T CB -0.491 68.386 68.868 0.015 0.000 0.864 456 T HN 0.847 nan 8.240 nan 0.000 0.427 457 S N 2.011 117.625 115.700 -0.142 0.000 2.368 457 S HA -0.030 4.441 4.470 0.002 0.000 0.225 457 S C 2.419 176.973 174.600 -0.076 0.000 1.030 457 S CA 1.076 59.207 58.200 -0.116 0.000 0.999 457 S CB -0.700 62.461 63.200 -0.065 0.000 0.844 457 S HN 0.504 nan 8.310 nan 0.000 0.459 458 A N 1.738 124.490 122.820 -0.114 0.000 1.930 458 A HA -0.002 4.319 4.320 0.002 0.000 0.217 458 A C 2.418 180.061 177.584 0.097 0.000 1.175 458 A CA 1.954 53.993 52.037 0.004 0.000 0.627 458 A CB -1.532 17.481 19.000 0.022 0.000 0.815 458 A HN 0.568 nan 8.150 nan 0.000 0.443 459 T N 0.451 115.046 114.554 0.068 0.000 2.777 459 T HA -0.059 4.292 4.350 0.002 0.000 0.266 459 T C 1.801 176.575 174.700 0.124 0.000 1.040 459 T CA 1.222 63.421 62.100 0.165 0.000 1.141 459 T CB -0.247 68.719 68.868 0.164 0.000 0.868 459 T HN 0.291 nan 8.240 nan 0.000 0.444 460 I N 1.908 122.492 120.570 0.023 0.000 2.163 460 I HA -0.161 4.010 4.170 0.002 0.000 0.243 460 I C 2.628 178.824 176.117 0.132 0.000 1.085 460 I CA 1.573 62.892 61.300 0.031 0.000 1.347 460 I CB -1.688 36.263 38.000 -0.081 0.000 1.044 460 I HN 0.271 nan 8.210 nan 0.000 0.408 461 T N 0.619 115.227 114.554 0.090 0.000 2.684 461 T HA -0.189 4.162 4.350 0.002 0.000 0.267 461 T C 1.792 176.568 174.700 0.127 0.000 1.036 461 T CA 1.400 63.556 62.100 0.094 0.000 1.148 461 T CB -0.223 68.688 68.868 0.071 0.000 0.863 461 T HN 0.415 nan 8.240 nan 0.000 0.436 462 E N 0.085 120.382 120.200 0.161 0.000 2.077 462 E HA -0.106 4.245 4.350 0.002 0.000 0.193 462 E C 1.928 178.651 176.600 0.205 0.000 0.989 462 E CA 0.934 57.437 56.400 0.171 0.000 0.800 462 E CB -0.288 29.536 29.700 0.207 0.000 0.746 462 E HN 0.479 nan 8.360 nan 0.000 0.452 463 F N 1.608 121.622 119.950 0.106 0.000 2.095 463 F HA -0.195 4.333 4.527 0.002 0.000 0.298 463 F C 1.999 177.855 175.800 0.093 0.000 1.104 463 F CA 1.350 59.440 58.000 0.150 0.000 1.232 463 F CB -0.103 38.963 39.000 0.110 0.000 0.987 463 F HN -0.095 nan 8.300 nan 0.000 0.475 464 L N -0.259 121.084 121.223 0.201 0.000 2.056 464 L HA -0.201 4.140 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 1.361 56.234 54.840 0.054 0.000 0.749 464 L CB -0.885 41.243 42.059 0.115 0.000 0.901 464 L HN 0.054 nan 8.230 nan 0.000 0.433 465 D N 0.125 120.521 120.400 -0.006 0.000 2.182 465 D HA -0.175 4.466 4.640 0.002 0.000 0.201 465 D C 1.577 177.813 176.300 -0.106 0.000 0.986 465 D CA 1.148 55.127 54.000 -0.035 0.000 0.847 465 D CB -0.208 40.594 40.800 0.003 0.000 0.942 465 D HN 0.269 nan 8.370 nan 0.000 0.467 466 D N -0.965 119.336 120.400 -0.165 0.000 2.363 466 D HA 0.095 4.736 4.640 0.002 0.000 0.220 466 D C 1.574 177.535 176.300 -0.564 0.000 0.994 466 D CA 0.957 54.767 54.000 -0.317 0.000 0.890 466 D CB 0.292 40.919 40.800 -0.289 0.000 0.906 466 D HN 0.315 nan 8.370 nan 0.000 0.530 467 G N 0.123 108.646 108.800 -0.461 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 0.715 175.348 174.900 -0.445 0.000 0.986 467 G CA 0.130 44.994 45.100 -0.393 0.000 0.643 467 G HN 0.478 nan 8.290 nan 0.000 0.522 468 H N 0.070 118.841 119.070 -0.500 0.000 2.555 468 H HA 0.338 4.896 4.556 0.002 0.000 0.269 468 H C 2.253 177.283 175.328 -0.496 0.000 0.988 468 H CA 0.846 56.473 56.048 -0.701 0.000 1.178 468 H CB 0.547 29.464 29.762 -1.407 0.000 1.373 468 H HN 0.415 nan 8.280 nan 0.000 0.588 469 G N -0.722 107.957 108.800 -0.201 0.000 3.993 469 G HA2 -0.015 3.946 3.960 0.002 0.000 0.294 469 G HA3 -0.015 3.946 3.960 0.002 0.000 0.294 469 G C 0.433 175.349 174.900 0.027 0.000 1.043 469 G CA -0.398 44.739 45.100 0.062 0.000 0.839 469 G HN 0.370 nan 8.290 nan 0.000 0.516 470 N N 0.067 118.753 118.700 -0.023 0.000 2.459 470 N HA -0.092 4.649 4.740 0.002 0.000 0.181 470 N C 2.299 177.816 175.510 0.011 0.000 1.046 470 N CA 1.070 54.110 53.050 -0.016 0.000 0.904 470 N CB -0.027 38.433 38.487 -0.045 0.000 0.964 470 N HN 0.518 nan 8.380 nan 0.000 0.444 471 c N -0.170 118.450 118.600 0.032 0.000 2.466 471 c HA 0.143 4.714 4.570 0.002 0.000 0.283 471 c C 1.743 175.876 174.090 0.071 0.000 1.472 471 c CA -0.261 56.099 56.329 0.053 0.000 1.765 471 c CB -1.539 41.022 42.510 0.085 0.000 1.724 471 c HN 0.333 nan 8.230 nan 0.000 0.560 472 L N -0.116 121.147 121.223 0.067 0.000 2.607 472 L HA 0.235 4.576 4.340 0.002 0.000 0.228 472 L C 2.221 179.124 176.870 0.056 0.000 1.123 472 L CA 0.124 55.005 54.840 0.070 0.000 0.890 472 L CB -0.345 41.760 42.059 0.076 0.000 1.103 472 L HN 0.309 nan 8.230 nan 0.000 0.468 473 L N 0.059 121.305 121.223 0.039 0.000 2.240 473 L HA -0.055 4.286 4.340 0.002 0.000 0.211 473 L C 0.802 177.686 176.870 0.023 0.000 1.106 473 L CA 0.396 55.251 54.840 0.026 0.000 0.793 473 L CB -0.294 41.770 42.059 0.008 0.000 0.927 473 L HN 0.404 nan 8.230 nan 0.000 0.446 474 D N 1.090 121.506 120.400 0.027 0.000 2.343 474 D HA 0.064 4.705 4.640 0.002 0.000 0.255 474 D C 0.308 176.631 176.300 0.039 0.000 1.187 474 D CA 0.043 54.059 54.000 0.026 0.000 0.875 474 D CB 1.550 42.363 40.800 0.022 0.000 1.136 474 D HN 0.189 nan 8.370 nan 0.000 0.469 475 L N 2.142 123.385 121.223 0.032 0.000 3.066 475 L HA 0.177 4.518 4.340 0.002 0.000 0.265 475 L C -1.183 175.710 176.870 0.038 0.000 1.232 475 L CA -0.882 53.982 54.840 0.041 0.000 1.031 475 L CB 0.280 42.360 42.059 0.035 0.000 1.379 475 L HN 0.292 nan 8.230 nan 0.000 0.563 476 P HA -0.077 nan 4.420 nan 0.000 0.229 476 P C 0.710 178.032 177.300 0.037 0.000 1.160 476 P CA 0.501 63.619 63.100 0.030 0.000 0.777 476 P CB 0.231 31.945 31.700 0.024 0.000 0.814 477 R N 1.547 122.075 120.500 0.047 0.000 2.539 477 R HA 0.155 4.496 4.340 0.002 0.000 0.275 477 R C 0.423 176.752 176.300 0.047 0.000 1.077 477 R CA -0.338 55.792 56.100 0.050 0.000 1.097 477 R CB 0.539 30.875 30.300 0.060 0.000 1.018 477 R HN 0.071 nan 8.270 nan 0.000 0.483 478 K N 3.564 123.989 120.400 0.042 0.000 2.350 478 K HA 0.013 4.334 4.320 0.002 0.000 0.279 478 K C -0.211 176.414 176.600 0.041 0.000 1.027 478 K CA -0.338 55.973 56.287 0.041 0.000 0.969 478 K CB 0.504 33.024 32.500 0.034 0.000 0.954 478 K HN 0.551 nan 8.250 nan 0.000 0.474 479 Q N 1.729 121.555 119.800 0.045 0.000 2.432 479 Q HA 0.145 4.486 4.340 0.002 0.000 0.264 479 Q C -0.195 175.822 176.000 0.027 0.000 1.035 479 Q CA -0.444 55.382 55.803 0.039 0.000 0.908 479 Q CB 0.498 29.262 28.738 0.044 0.000 1.280 479 Q HN 0.603 nan 8.270 nan 0.000 0.455 480 I N 0.000 120.581 120.570 0.019 0.000 2.984 480 I HA 0.000 4.171 4.170 0.002 0.000 0.288 480 I CA 0.000 61.303 61.300 0.005 0.000 1.566 480 I CB 0.000 37.996 38.000 -0.007 0.000 1.214 480 I HN 0.000 nan 8.210 nan 0.000 0.494