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 1fqk_1_B DATA FIRST_RESID 284 DATA SEQUENCE LVDIPTKMRV ERWAFNFSEL IRDPKGRQSF QHFLRKEFSG ENLGFWEACE DATA SEQUENCE DLKYGDQSKV KEKAEEIYKL FLAPGARRWI NIDGKTMDIT VKGLKHPHRY DATA SEQUENCE VLDAAQTHIY MLMKKDSYAR YLKSPIYKEM LAKAIE 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 284 L HA 0.000 nan 4.340 nan 0.000 0.249 284 L C 0.000 176.888 176.870 0.030 0.000 1.165 284 L CA 0.000 54.855 54.840 0.024 0.000 0.813 284 L CB 0.000 42.072 42.059 0.021 0.000 0.961 285 V N 1.688 121.621 119.914 0.031 0.000 3.237 285 V HA 0.361 4.481 4.120 -0.000 0.000 0.305 285 V C -0.744 175.374 176.094 0.041 0.000 1.096 285 V CA 0.300 62.622 62.300 0.038 0.000 1.130 285 V CB 1.315 33.160 31.823 0.036 0.000 1.048 285 V HN 0.876 nan 8.190 nan 0.000 0.484 286 D N 3.774 124.205 120.400 0.052 0.000 2.420 286 D HA 0.327 4.967 4.640 -0.000 0.000 0.255 286 D C -0.633 175.707 176.300 0.067 0.000 1.185 286 D CA -0.168 53.868 54.000 0.060 0.000 0.904 286 D CB 0.451 41.294 40.800 0.072 0.000 1.102 286 D HN 0.441 nan 8.370 nan 0.000 0.534 287 I N 4.770 125.369 120.570 0.048 0.000 2.361 287 I HA 0.259 4.429 4.170 -0.000 0.000 0.282 287 I C -1.919 174.210 176.117 0.020 0.000 1.075 287 I CA -1.833 59.490 61.300 0.037 0.000 1.205 287 I CB 1.145 39.157 38.000 0.020 0.000 1.406 287 I HN 0.087 nan 8.210 nan 0.000 0.481 288 P HA -0.029 nan 4.420 nan 0.000 0.266 288 P C 0.230 177.478 177.300 -0.086 0.000 1.186 288 P CA 0.140 63.227 63.100 -0.022 0.000 0.767 288 P CB 0.373 32.046 31.700 -0.044 0.000 0.820 289 T N -0.914 113.581 114.554 -0.098 0.000 2.824 289 T HA 0.242 4.591 4.350 -0.000 0.000 0.277 289 T C 1.232 175.835 174.700 -0.162 0.000 0.975 289 T CA -0.504 61.534 62.100 -0.103 0.000 0.966 289 T CB 0.843 69.667 68.868 -0.073 0.000 1.054 289 T HN 0.147 nan 8.240 nan 0.000 0.533 290 K N 0.231 120.551 120.400 -0.134 0.000 2.001 290 K HA -0.140 4.180 4.320 -0.000 0.000 0.214 290 K C 2.402 178.901 176.600 -0.168 0.000 1.050 290 K CA 2.205 58.402 56.287 -0.150 0.000 0.934 290 K CB -0.782 31.657 32.500 -0.102 0.000 0.718 290 K HN 0.745 nan 8.250 nan 0.000 0.443 291 M N 0.289 119.814 119.600 -0.124 0.000 2.082 291 M HA -0.299 4.181 4.480 -0.000 0.000 0.258 291 M C 2.318 178.523 176.300 -0.158 0.000 1.071 291 M CA 2.129 57.365 55.300 -0.107 0.000 1.103 291 M CB -0.317 32.240 32.600 -0.072 0.000 1.307 291 M HN 0.226 nan 8.290 nan 0.000 0.409 292 R N -0.325 120.062 120.500 -0.188 0.000 2.115 292 R HA -0.196 4.144 4.340 -0.000 0.000 0.239 292 R C 1.792 177.693 176.300 -0.664 0.000 1.133 292 R CA 2.674 58.620 56.100 -0.257 0.000 0.935 292 R CB -0.722 29.471 30.300 -0.178 0.000 0.853 292 R HN 0.429 nan 8.270 nan 0.000 0.433 293 V N 1.319 120.731 119.914 -0.836 0.000 2.407 293 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 293 V C 2.175 177.948 176.094 -0.535 0.000 1.055 293 V CA 2.125 63.695 62.300 -1.218 0.000 1.049 293 V CB -0.566 30.773 31.823 -0.806 0.000 0.662 293 V HN 0.445 nan 8.190 nan 0.000 0.455 294 E N 0.724 120.759 120.200 -0.274 0.000 2.110 294 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 294 E C 2.215 178.871 176.600 0.093 0.000 0.988 294 E CA 1.371 57.751 56.400 -0.032 0.000 0.804 294 E CB -0.216 29.461 29.700 -0.038 0.000 0.745 294 E HN 0.700 nan 8.360 nan 0.000 0.458 295 R N 0.026 120.549 120.500 0.038 0.000 2.328 295 R HA -0.025 4.315 4.340 -0.000 0.000 0.200 295 R C 0.982 177.510 176.300 0.379 0.000 0.983 295 R CA 0.190 56.400 56.100 0.184 0.000 1.062 295 R CB -0.116 30.230 30.300 0.076 0.000 0.956 295 R HN 0.154 nan 8.270 nan 0.000 0.479 296 W N 0.741 122.175 121.300 0.224 0.000 2.770 296 W HA 0.273 4.933 4.660 -0.000 0.000 0.256 296 W C 1.530 178.207 176.519 0.264 0.000 1.291 296 W CA -0.078 57.404 57.345 0.227 0.000 1.396 296 W CB -0.011 29.639 29.460 0.316 0.000 1.114 296 W HN 0.266 nan 8.180 nan 0.000 0.637 297 A N -1.461 121.621 122.820 0.436 0.000 2.345 297 A HA 0.117 4.437 4.320 -0.000 0.000 0.225 297 A C 1.353 179.092 177.584 0.258 0.000 1.243 297 A CA -0.160 52.022 52.037 0.242 0.000 0.875 297 A CB -0.846 18.201 19.000 0.078 0.000 0.929 297 A HN 0.138 nan 8.150 nan 0.000 0.502 298 F N 0.635 120.699 119.950 0.191 0.000 2.270 298 F HA 0.227 4.754 4.527 -0.000 0.000 0.295 298 F C 0.412 176.301 175.800 0.148 0.000 1.087 298 F CA 1.172 59.253 58.000 0.135 0.000 1.365 298 F CB 0.158 39.223 39.000 0.108 0.000 1.056 298 F HN 0.350 nan 8.300 nan 0.000 0.506 299 N N -1.956 116.971 118.700 0.379 0.000 2.815 299 N HA 0.054 4.794 4.740 -0.000 0.000 0.253 299 N C -0.213 175.317 175.510 0.034 0.000 1.202 299 N CA -0.571 52.616 53.050 0.229 0.000 0.925 299 N CB 0.040 38.699 38.487 0.286 0.000 1.622 299 N HN -0.084 nan 8.380 nan 0.000 0.497 300 F N 2.506 122.141 119.950 -0.525 0.000 2.161 300 F HA -0.113 4.414 4.527 -0.000 0.000 0.300 300 F C 2.245 177.697 175.800 -0.580 0.000 1.089 300 F CA 2.492 59.787 58.000 -1.175 0.000 1.282 300 F CB -0.439 37.777 39.000 -1.308 0.000 1.010 300 F HN 0.620 nan 8.300 nan 0.000 0.485 301 S N -0.489 115.008 115.700 -0.340 0.000 2.399 301 S HA -0.177 4.293 4.470 -0.000 0.000 0.231 301 S C 1.871 176.289 174.600 -0.302 0.000 1.022 301 S CA 1.158 59.173 58.200 -0.308 0.000 0.983 301 S CB -0.620 62.560 63.200 -0.034 0.000 0.803 301 S HN 0.455 nan 8.310 nan 0.000 0.480 302 E N 1.262 121.373 120.200 -0.147 0.000 2.077 302 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 302 E C 2.055 178.550 176.600 -0.175 0.000 0.989 302 E CA 1.033 57.409 56.400 -0.040 0.000 0.800 302 E CB -0.588 29.203 29.700 0.153 0.000 0.746 302 E HN 0.572 nan 8.360 nan 0.000 0.452 303 L N 0.581 121.597 121.223 -0.346 0.000 2.141 303 L HA 0.000 4.340 4.340 -0.000 0.000 0.209 303 L C 2.084 178.460 176.870 -0.824 0.000 1.094 303 L CA 1.264 55.711 54.840 -0.656 0.000 0.763 303 L CB -0.167 41.602 42.059 -0.483 0.000 0.908 303 L HN 0.043 nan 8.230 nan 0.000 0.437 304 I N -1.447 118.591 120.570 -0.887 0.000 3.603 304 I HA 0.007 4.177 4.170 -0.000 0.000 0.297 304 I C 1.587 177.415 176.117 -0.481 0.000 1.269 304 I CA 0.095 60.881 61.300 -0.856 0.000 1.361 304 I CB -0.177 37.006 38.000 -1.362 0.000 1.063 304 I HN 0.170 nan 8.210 nan 0.000 0.448 305 R N 0.546 120.850 120.500 -0.326 0.000 2.310 305 R HA 0.126 4.466 4.340 -0.000 0.000 0.202 305 R C -0.025 176.230 176.300 -0.076 0.000 0.933 305 R CA 0.201 56.241 56.100 -0.101 0.000 1.054 305 R CB -0.506 29.761 30.300 -0.055 0.000 0.985 305 R HN 0.260 nan 8.270 nan 0.000 0.489 306 D N 0.444 120.738 120.400 -0.177 0.000 2.256 306 D HA 0.186 4.826 4.640 -0.000 0.000 0.240 306 D C -1.970 174.240 176.300 -0.150 0.000 1.062 306 D CA -2.324 51.608 54.000 -0.113 0.000 0.832 306 D CB 2.471 43.202 40.800 -0.115 0.000 1.135 306 D HN -0.200 nan 8.370 nan 0.000 0.484 307 P HA -0.095 nan 4.420 nan 0.000 0.216 307 P C 1.143 178.413 177.300 -0.049 0.000 1.153 307 P CA 0.968 64.055 63.100 -0.021 0.000 0.848 307 P CB 0.457 32.174 31.700 0.028 0.000 0.787 308 K N -0.629 119.768 120.400 -0.005 0.000 2.217 308 K HA 0.060 4.380 4.320 -0.000 0.000 0.202 308 K C 2.185 178.641 176.600 -0.240 0.000 1.051 308 K CA 1.285 57.594 56.287 0.037 0.000 0.952 308 K CB -1.267 31.406 32.500 0.288 0.000 0.736 308 K HN 0.137 nan 8.250 nan 0.000 0.453 309 G N 1.404 109.775 108.800 -0.716 0.000 2.453 309 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.215 309 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.215 309 G C 1.630 176.155 174.900 -0.625 0.000 1.201 309 G CA 0.390 44.632 45.100 -1.430 0.000 0.784 309 G HN 0.248 nan 8.290 nan 0.000 0.545 310 R N -0.015 120.244 120.500 -0.401 0.000 2.096 310 R HA -0.145 4.195 4.340 -0.000 0.000 0.240 310 R C 2.693 178.947 176.300 -0.078 0.000 1.139 310 R CA 1.660 57.666 56.100 -0.157 0.000 0.952 310 R CB -0.612 29.639 30.300 -0.081 0.000 0.854 310 R HN 0.489 nan 8.270 nan 0.000 0.436 311 Q N 0.186 119.921 119.800 -0.110 0.000 2.112 311 Q HA -0.184 4.156 4.340 -0.000 0.000 0.206 311 Q C 2.142 177.966 176.000 -0.294 0.000 0.987 311 Q CA 2.041 57.770 55.803 -0.123 0.000 0.858 311 Q CB -0.068 28.622 28.738 -0.080 0.000 0.905 311 Q HN 0.202 nan 8.270 nan 0.000 0.420 312 S N -0.846 114.735 115.700 -0.197 0.000 2.414 312 S HA -0.092 4.378 4.470 -0.000 0.000 0.227 312 S C 1.458 176.094 174.600 0.060 0.000 1.022 312 S CA 0.501 58.650 58.200 -0.085 0.000 0.958 312 S CB -0.305 63.036 63.200 0.236 0.000 0.797 312 S HN 0.531 nan 8.310 nan 0.000 0.493 313 F N 2.452 122.228 119.950 -0.290 0.000 2.259 313 F HA 0.109 4.636 4.527 -0.000 0.000 0.298 313 F C 2.317 178.087 175.800 -0.050 0.000 1.088 313 F CA 1.589 59.345 58.000 -0.406 0.000 1.358 313 F CB -0.668 38.029 39.000 -0.506 0.000 1.040 313 F HN 0.321 nan 8.300 nan 0.000 0.505 314 Q N -0.793 118.975 119.800 -0.053 0.000 2.119 314 Q HA -0.203 4.137 4.340 -0.000 0.000 0.201 314 Q C 1.980 178.039 176.000 0.098 0.000 0.972 314 Q CA 1.775 57.557 55.803 -0.034 0.000 0.847 314 Q CB -0.447 28.332 28.738 0.068 0.000 0.903 314 Q HN 0.611 nan 8.270 nan 0.000 0.433 315 H N -1.236 117.860 119.070 0.042 0.000 2.457 315 H HA -0.120 4.436 4.556 -0.000 0.000 0.294 315 H C 1.639 177.011 175.328 0.074 0.000 1.064 315 H CA 0.751 56.835 56.048 0.061 0.000 1.330 315 H CB 0.104 29.942 29.762 0.126 0.000 1.395 315 H HN 0.298 nan 8.280 nan 0.000 0.541 316 F N 1.477 121.481 119.950 0.090 0.000 2.149 316 F HA -0.087 4.440 4.527 -0.000 0.000 0.294 316 F C 2.007 177.745 175.800 -0.102 0.000 1.095 316 F CA 0.874 58.908 58.000 0.058 0.000 1.276 316 F CB -0.387 38.731 39.000 0.197 0.000 1.023 316 F HN -0.047 nan 8.300 nan 0.000 0.480 317 L N 0.032 121.056 121.223 -0.331 0.000 2.083 317 L HA -0.189 4.151 4.340 -0.000 0.000 0.209 317 L C 2.637 179.304 176.870 -0.339 0.000 1.083 317 L CA 1.006 55.598 54.840 -0.414 0.000 0.752 317 L CB -0.865 40.964 42.059 -0.385 0.000 0.899 317 L HN 0.060 nan 8.230 nan 0.000 0.433 318 R N 0.840 121.186 120.500 -0.257 0.000 2.105 318 R HA -0.166 4.174 4.340 -0.000 0.000 0.239 318 R C 2.210 178.209 176.300 -0.502 0.000 1.135 318 R CA 1.318 57.247 56.100 -0.285 0.000 0.967 318 R CB -0.391 29.802 30.300 -0.178 0.000 0.861 318 R HN 0.453 nan 8.270 nan 0.000 0.442 319 K N 0.594 120.728 120.400 -0.443 0.000 2.097 319 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 319 K C 1.461 177.735 176.600 -0.544 0.000 1.050 319 K CA 0.965 56.959 56.287 -0.488 0.000 0.938 319 K CB 0.080 32.397 32.500 -0.305 0.000 0.718 319 K HN 0.271 nan 8.250 nan 0.000 0.442 320 E N -0.111 119.798 120.200 -0.485 0.000 2.437 320 E HA 0.023 4.372 4.350 -0.000 0.000 0.189 320 E C -0.725 175.872 176.600 -0.006 0.000 1.054 320 E CA -0.209 56.044 56.400 -0.244 0.000 0.874 320 E CB 0.013 29.498 29.700 -0.358 0.000 1.011 320 E HN 0.176 nan 8.360 nan 0.000 0.474 321 F N 0.677 120.542 119.950 -0.143 0.000 3.090 321 F HA -0.257 4.270 4.527 -0.000 0.000 0.282 321 F C 0.671 176.424 175.800 -0.079 0.000 0.923 321 F CA 0.925 58.870 58.000 -0.091 0.000 0.977 321 F CB -2.225 36.734 39.000 -0.068 0.000 0.954 321 F HN 0.038 nan 8.300 nan 0.000 0.695 322 S N -2.021 113.678 115.700 -0.002 0.000 2.902 322 S HA 0.480 4.950 4.470 -0.000 0.000 0.250 322 S C 1.301 175.889 174.600 -0.019 0.000 1.046 322 S CA -0.050 58.151 58.200 0.002 0.000 1.069 322 S CB 0.659 63.846 63.200 -0.023 0.000 0.967 322 S HN 0.462 nan 8.310 nan 0.000 0.530 323 G N 2.585 111.373 108.800 -0.020 0.000 2.679 323 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.212 323 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.212 323 G C 1.395 176.360 174.900 0.109 0.000 1.137 323 G CA 0.666 45.763 45.100 -0.005 0.000 0.787 323 G HN 0.680 nan 8.290 nan 0.000 0.534 324 E N 1.342 121.631 120.200 0.148 0.000 2.268 324 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 324 E C 1.525 178.340 176.600 0.357 0.000 0.995 324 E CA 0.936 57.504 56.400 0.279 0.000 0.836 324 E CB -0.632 29.211 29.700 0.238 0.000 0.763 324 E HN 0.528 nan 8.360 nan 0.000 0.491 325 N N 0.499 119.341 118.700 0.236 0.000 2.171 325 N HA -0.092 4.648 4.740 -0.000 0.000 0.184 325 N C 1.805 177.515 175.510 0.332 0.000 1.021 325 N CA 0.904 54.112 53.050 0.263 0.000 0.854 325 N CB -0.119 38.473 38.487 0.176 0.000 0.994 325 N HN 0.035 nan 8.380 nan 0.000 0.426 326 L N 0.876 122.253 121.223 0.258 0.000 2.201 326 L HA 0.110 4.449 4.340 -0.000 0.000 0.212 326 L C 1.970 179.027 176.870 0.312 0.000 1.105 326 L CA 1.356 56.367 54.840 0.285 0.000 0.775 326 L CB -0.997 41.167 42.059 0.174 0.000 0.913 326 L HN 0.133 nan 8.230 nan 0.000 0.440 327 G N -1.363 107.617 108.800 0.301 0.000 2.403 327 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.216 327 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.216 327 G C 1.537 176.505 174.900 0.114 0.000 1.154 327 G CA 0.690 45.975 45.100 0.308 0.000 0.784 327 G HN 0.442 nan 8.290 nan 0.000 0.538 328 F N 0.058 119.923 119.950 -0.142 0.000 2.146 328 F HA 0.025 4.552 4.527 -0.000 0.000 0.298 328 F C 2.254 177.912 175.800 -0.235 0.000 1.096 328 F CA 1.279 58.906 58.000 -0.622 0.000 1.275 328 F CB -0.263 38.515 39.000 -0.371 0.000 1.008 328 F HN 0.251 nan 8.300 nan 0.000 0.480 329 W N 1.937 123.180 121.300 -0.095 0.000 2.332 329 W HA -0.203 4.457 4.660 -0.000 0.000 0.321 329 W C 2.367 178.741 176.519 -0.241 0.000 1.219 329 W CA 2.616 59.885 57.345 -0.127 0.000 1.277 329 W CB -0.609 28.900 29.460 0.082 0.000 1.161 329 W HN 0.108 nan 8.180 nan 0.000 0.476 330 E N -0.047 120.175 120.200 0.037 0.000 2.049 330 E HA -0.302 4.048 4.350 -0.000 0.000 0.198 330 E C 2.286 178.673 176.600 -0.356 0.000 1.007 330 E CA 1.586 57.895 56.400 -0.153 0.000 0.809 330 E CB -0.910 28.830 29.700 0.066 0.000 0.749 330 E HN 0.346 nan 8.360 nan 0.000 0.450 331 A N 1.157 123.775 122.820 -0.337 0.000 1.927 331 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 331 A C 2.514 179.781 177.584 -0.528 0.000 1.185 331 A CA 1.755 53.559 52.037 -0.388 0.000 0.639 331 A CB -1.123 17.585 19.000 -0.486 0.000 0.820 331 A HN 0.402 nan 8.150 nan 0.000 0.451 332 C N -0.920 117.932 119.300 -0.746 0.000 2.432 332 C HA -0.069 4.391 4.460 -0.000 0.000 0.277 332 C C 2.739 177.291 174.990 -0.730 0.000 1.249 332 C CA 1.051 59.610 59.018 -0.765 0.000 1.725 332 C CB -1.097 26.125 27.740 -0.862 0.000 2.028 332 C HN 0.618 nan 8.230 nan 0.000 0.477 333 E N 0.958 120.660 120.200 -0.829 0.000 2.023 333 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 333 E C 1.829 178.102 176.600 -0.545 0.000 1.003 333 E CA 1.492 57.404 56.400 -0.814 0.000 0.809 333 E CB -0.962 28.265 29.700 -0.788 0.000 0.755 333 E HN 0.704 nan 8.360 nan 0.000 0.449 334 D N 0.662 120.833 120.400 -0.381 0.000 2.315 334 D HA -0.179 4.461 4.640 -0.000 0.000 0.211 334 D C 1.902 178.068 176.300 -0.224 0.000 0.977 334 D CA 0.556 54.418 54.000 -0.230 0.000 0.894 334 D CB 0.083 40.783 40.800 -0.167 0.000 0.910 334 D HN 0.109 nan 8.370 nan 0.000 0.490 335 L N 0.561 121.592 121.223 -0.319 0.000 2.200 335 L HA 0.077 4.416 4.340 -0.000 0.000 0.200 335 L C 2.326 179.021 176.870 -0.291 0.000 1.072 335 L CA 1.208 55.885 54.840 -0.273 0.000 0.787 335 L CB -0.289 41.586 42.059 -0.307 0.000 0.957 335 L HN -0.207 nan 8.230 nan 0.000 0.459 336 K N -0.982 119.132 120.400 -0.477 0.000 2.031 336 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 336 K C 0.907 177.417 176.600 -0.149 0.000 1.049 336 K CA 1.647 57.609 56.287 -0.542 0.000 0.939 336 K CB -0.245 31.590 32.500 -1.108 0.000 0.717 336 K HN 0.371 nan 8.250 nan 0.000 0.438 337 Y N 0.791 120.946 120.300 -0.242 0.000 2.756 337 Y HA 0.256 4.805 4.550 -0.000 0.000 0.300 337 Y C 0.899 176.725 175.900 -0.124 0.000 1.113 337 Y CA -1.282 56.720 58.100 -0.163 0.000 1.291 337 Y CB 0.777 39.138 38.460 -0.166 0.000 1.175 337 Y HN 0.039 nan 8.280 nan 0.000 0.534 338 G N -0.603 108.207 108.800 0.017 0.000 3.108 338 G HA2 0.083 4.043 3.960 -0.000 0.000 0.268 338 G HA3 0.083 4.043 3.960 -0.000 0.000 0.268 338 G C -1.441 173.456 174.900 -0.005 0.000 1.361 338 G CA -0.667 44.427 45.100 -0.010 0.000 1.047 338 G HN 0.036 nan 8.290 nan 0.000 0.540 339 D N 0.486 120.881 120.400 -0.009 0.000 2.383 339 D HA 0.018 4.658 4.640 -0.000 0.000 0.275 339 D C 1.542 177.840 176.300 -0.003 0.000 1.344 339 D CA -0.049 53.949 54.000 -0.003 0.000 0.984 339 D CB 0.686 41.484 40.800 -0.003 0.000 1.104 339 D HN 0.189 nan 8.370 nan 0.000 0.524 340 Q N 2.004 121.808 119.800 0.006 0.000 2.576 340 Q HA -0.132 4.208 4.340 -0.000 0.000 0.218 340 Q C 1.787 177.795 176.000 0.013 0.000 0.983 340 Q CA 0.654 56.464 55.803 0.012 0.000 0.920 340 Q CB -0.339 28.416 28.738 0.028 0.000 0.973 340 Q HN 0.623 nan 8.270 nan 0.000 0.528 341 S N 0.300 116.005 115.700 0.009 0.000 2.428 341 S HA -0.060 4.410 4.470 -0.000 0.000 0.230 341 S C 1.251 175.856 174.600 0.009 0.000 1.014 341 S CA 0.595 58.800 58.200 0.010 0.000 0.957 341 S CB 0.088 63.292 63.200 0.007 0.000 0.784 341 S HN 0.290 nan 8.310 nan 0.000 0.499 342 K N 0.779 121.181 120.400 0.004 0.000 2.726 342 K HA 0.399 4.719 4.320 -0.000 0.000 0.209 342 K C 0.734 177.335 176.600 0.001 0.000 1.082 342 K CA -0.089 56.201 56.287 0.005 0.000 1.081 342 K CB 0.849 33.351 32.500 0.003 0.000 0.830 342 K HN 0.098 nan 8.250 nan 0.000 0.470 343 V N 1.783 121.697 119.914 0.001 0.000 2.231 343 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 343 V C 2.461 178.557 176.094 0.003 0.000 1.054 343 V CA 1.776 64.071 62.300 -0.008 0.000 1.015 343 V CB -0.268 31.556 31.823 0.003 0.000 0.638 343 V HN 0.445 nan 8.190 nan 0.000 0.444 344 K N -0.051 120.361 120.400 0.020 0.000 2.218 344 K HA -0.271 4.049 4.320 -0.000 0.000 0.205 344 K C 2.092 178.704 176.600 0.020 0.000 1.046 344 K CA 2.160 58.462 56.287 0.026 0.000 0.933 344 K CB -0.138 32.380 32.500 0.031 0.000 0.728 344 K HN 0.686 nan 8.250 nan 0.000 0.454 345 E N 0.376 120.585 120.200 0.016 0.000 2.051 345 E HA -0.122 4.228 4.350 -0.000 0.000 0.189 345 E C 1.796 178.411 176.600 0.024 0.000 0.979 345 E CA 0.762 57.174 56.400 0.019 0.000 0.803 345 E CB 0.183 29.892 29.700 0.015 0.000 0.761 345 E HN 0.246 nan 8.360 nan 0.000 0.451 346 K N 0.532 120.939 120.400 0.011 0.000 1.973 346 K HA -0.120 4.200 4.320 -0.000 0.000 0.212 346 K C 2.277 178.893 176.600 0.028 0.000 1.047 346 K CA 1.168 57.460 56.287 0.009 0.000 0.937 346 K CB -0.324 32.157 32.500 -0.030 0.000 0.721 346 K HN 0.103 nan 8.250 nan 0.000 0.440 347 A N 1.738 124.563 122.820 0.008 0.000 1.915 347 A HA -0.335 3.985 4.320 -0.000 0.000 0.220 347 A C 2.113 179.759 177.584 0.102 0.000 1.198 347 A CA 2.265 54.322 52.037 0.035 0.000 0.647 347 A CB -0.810 18.196 19.000 0.010 0.000 0.825 347 A HN 0.504 nan 8.150 nan 0.000 0.456 348 E N -0.914 119.330 120.200 0.074 0.000 2.097 348 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 348 E C 2.042 178.732 176.600 0.150 0.000 1.000 348 E CA 1.585 58.035 56.400 0.084 0.000 0.804 348 E CB -0.103 29.622 29.700 0.043 0.000 0.740 348 E HN 0.763 nan 8.360 nan 0.000 0.454 349 E N -0.223 120.055 120.200 0.129 0.000 2.318 349 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 349 E C 2.021 178.741 176.600 0.201 0.000 0.998 349 E CA 0.072 56.555 56.400 0.139 0.000 0.859 349 E CB 0.156 29.912 29.700 0.094 0.000 0.812 349 E HN 0.356 nan 8.360 nan 0.000 0.492 350 I N 0.571 121.281 120.570 0.234 0.000 2.286 350 I HA -0.256 3.913 4.170 -0.000 0.000 0.245 350 I C 2.379 178.751 176.117 0.425 0.000 1.104 350 I CA 0.959 62.472 61.300 0.355 0.000 1.397 350 I CB -0.348 37.762 38.000 0.182 0.000 1.072 350 I HN 0.199 nan 8.210 nan 0.000 0.417 351 Y N 2.041 122.466 120.300 0.209 0.000 2.181 351 Y HA -0.306 4.243 4.550 -0.000 0.000 0.288 351 Y C 2.552 178.525 175.900 0.123 0.000 1.146 351 Y CA 1.882 60.085 58.100 0.171 0.000 1.164 351 Y CB -0.175 38.344 38.460 0.098 0.000 0.982 351 Y HN -0.025 nan 8.280 nan 0.000 0.515 352 K N -0.432 120.068 120.400 0.167 0.000 2.148 352 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 352 K C 1.834 178.379 176.600 -0.092 0.000 1.050 352 K CA 1.391 57.690 56.287 0.019 0.000 0.942 352 K CB -0.210 32.355 32.500 0.110 0.000 0.724 352 K HN 0.429 nan 8.250 nan 0.000 0.446 353 L N -0.468 120.740 121.223 -0.025 0.000 2.298 353 L HA 0.189 4.529 4.340 -0.000 0.000 0.209 353 L C 1.020 177.673 176.870 -0.362 0.000 1.084 353 L CA 1.331 56.039 54.840 -0.219 0.000 0.816 353 L CB 0.122 42.016 42.059 -0.275 0.000 0.967 353 L HN 0.089 nan 8.230 nan 0.000 0.460 354 F N -2.236 117.735 119.950 0.036 0.000 2.711 354 F HA 0.253 4.780 4.527 -0.000 0.000 0.296 354 F C 1.721 177.531 175.800 0.017 0.000 1.096 354 F CA 0.229 58.277 58.000 0.081 0.000 1.280 354 F CB -0.016 39.137 39.000 0.255 0.000 1.060 354 F HN -0.164 nan 8.300 nan 0.000 0.608 355 L N -0.425 120.831 121.223 0.054 0.000 2.286 355 L HA 0.398 4.738 4.340 -0.000 0.000 0.203 355 L C 1.407 178.041 176.870 -0.392 0.000 1.068 355 L CA 0.048 54.833 54.840 -0.092 0.000 0.811 355 L CB -0.648 41.363 42.059 -0.079 0.000 0.989 355 L HN -0.048 nan 8.230 nan 0.000 0.467 356 A N 1.107 123.423 122.820 -0.840 0.000 2.555 356 A HA 0.154 4.474 4.320 -0.000 0.000 0.233 356 A C -2.208 174.887 177.584 -0.815 0.000 1.060 356 A CA -0.687 50.870 52.037 -0.799 0.000 0.759 356 A CB -0.789 17.822 19.000 -0.648 0.000 0.995 356 A HN -0.011 nan 8.150 nan 0.000 0.506 357 P HA 0.222 nan 4.420 nan 0.000 0.263 357 P C 1.002 177.597 177.300 -1.174 0.000 1.195 357 P CA 1.938 64.472 63.100 -0.943 0.000 0.762 357 P CB 0.499 31.988 31.700 -0.352 0.000 0.799 358 G N 2.569 110.155 108.800 -2.022 0.000 2.168 358 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.263 358 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.263 358 G C 0.540 175.065 174.900 -0.625 0.000 0.977 358 G CA -0.006 44.532 45.100 -0.935 0.000 0.659 358 G HN 0.838 nan 8.290 nan 0.000 0.533 359 A N -0.382 121.937 122.820 -0.834 0.000 2.547 359 A HA 0.503 4.823 4.320 -0.000 0.000 0.233 359 A C 1.487 178.944 177.584 -0.211 0.000 1.067 359 A CA 1.406 53.176 52.037 -0.445 0.000 0.763 359 A CB 0.022 18.759 19.000 -0.439 0.000 1.007 359 A HN 0.654 nan 8.150 nan 0.000 0.506 360 R N 0.250 120.644 120.500 -0.176 0.000 2.096 360 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 360 R C 0.874 177.122 176.300 -0.086 0.000 1.127 360 R CA 1.691 57.723 56.100 -0.114 0.000 0.968 360 R CB -0.077 30.146 30.300 -0.129 0.000 0.861 360 R HN 0.760 nan 8.270 nan 0.000 0.440 361 R N -0.730 119.666 120.500 -0.173 0.000 2.791 361 R HA 0.027 4.367 4.340 -0.000 0.000 0.357 361 R C -0.947 175.409 176.300 0.094 0.000 1.173 361 R CA -0.621 55.401 56.100 -0.131 0.000 1.060 361 R CB 0.187 30.173 30.300 -0.523 0.000 1.406 361 R HN 0.106 nan 8.270 nan 0.000 0.580 362 W N 3.444 124.693 121.300 -0.085 0.000 2.513 362 W HA -0.098 4.562 4.660 -0.000 0.000 0.339 362 W C 0.377 176.886 176.519 -0.016 0.000 1.257 362 W CA -0.354 56.959 57.345 -0.054 0.000 1.280 362 W CB -0.077 29.343 29.460 -0.068 0.000 1.214 362 W HN 0.241 nan 8.180 nan 0.000 0.567 363 I N 3.411 124.097 120.570 0.193 0.000 2.566 363 I HA 0.326 4.496 4.170 -0.000 0.000 0.303 363 I C 0.482 176.461 176.117 -0.231 0.000 0.983 363 I CA -0.919 60.354 61.300 -0.045 0.000 1.235 363 I CB 1.417 39.304 38.000 -0.189 0.000 1.386 363 I HN 0.308 nan 8.210 nan 0.000 0.494 364 N N 6.291 124.879 118.700 -0.187 0.000 2.663 364 N HA 0.360 5.100 4.740 -0.000 0.000 0.250 364 N C -0.917 174.516 175.510 -0.129 0.000 1.129 364 N CA -0.287 52.643 53.050 -0.200 0.000 0.995 364 N CB -0.081 38.337 38.487 -0.115 0.000 1.324 364 N HN 0.728 nan 8.380 nan 0.000 0.512 365 I N -1.109 119.323 120.570 -0.230 0.000 2.892 365 I HA 0.606 4.775 4.170 -0.000 0.000 0.306 365 I C -0.233 175.687 176.117 -0.329 0.000 1.078 365 I CA -1.267 59.796 61.300 -0.396 0.000 1.032 365 I CB 1.744 39.515 38.000 -0.381 0.000 1.229 365 I HN 0.115 nan 8.210 nan 0.000 0.435 366 D N 2.388 122.537 120.400 -0.419 0.000 2.377 366 D HA 0.295 4.935 4.640 -0.000 0.000 0.245 366 D C 1.274 177.500 176.300 -0.123 0.000 1.196 366 D CA -0.270 53.617 54.000 -0.188 0.000 0.962 366 D CB 1.031 41.765 40.800 -0.110 0.000 1.127 366 D HN 0.756 nan 8.370 nan 0.000 0.471 367 G N -0.603 108.162 108.800 -0.059 0.000 2.422 367 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 367 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 367 G C 1.293 176.186 174.900 -0.012 0.000 1.146 367 G CA 0.821 45.907 45.100 -0.022 0.000 0.769 367 G HN 0.566 nan 8.290 nan 0.000 0.547 368 K N -0.086 120.306 120.400 -0.014 0.000 1.985 368 K HA -0.113 4.207 4.320 -0.000 0.000 0.210 368 K C 2.550 179.151 176.600 0.001 0.000 1.047 368 K CA 1.800 58.089 56.287 0.003 0.000 0.932 368 K CB -0.504 32.004 32.500 0.013 0.000 0.716 368 K HN 0.232 nan 8.250 nan 0.000 0.439 369 T N 1.299 115.836 114.554 -0.028 0.000 2.849 369 T HA -0.186 4.164 4.350 -0.000 0.000 0.270 369 T C 1.578 176.270 174.700 -0.013 0.000 1.066 369 T CA 1.607 63.688 62.100 -0.030 0.000 1.130 369 T CB -0.145 68.643 68.868 -0.133 0.000 0.864 369 T HN 0.265 nan 8.240 nan 0.000 0.481 370 M N 1.203 120.791 119.600 -0.020 0.000 2.288 370 M HA 0.043 4.523 4.480 -0.000 0.000 0.266 370 M C 1.244 177.580 176.300 0.061 0.000 1.072 370 M CA 1.343 56.659 55.300 0.026 0.000 1.132 370 M CB -0.230 32.387 32.600 0.030 0.000 1.386 370 M HN -0.089 nan 8.290 nan 0.000 0.432 371 D N 0.185 120.612 120.400 0.045 0.000 2.103 371 D HA -0.047 4.593 4.640 -0.000 0.000 0.199 371 D C 2.083 178.412 176.300 0.049 0.000 0.978 371 D CA 1.545 55.574 54.000 0.048 0.000 0.829 371 D CB -0.366 40.455 40.800 0.035 0.000 0.981 371 D HN 0.425 nan 8.370 nan 0.000 0.464 372 I N 1.057 121.656 120.570 0.048 0.000 2.248 372 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 372 I C 2.239 178.398 176.117 0.070 0.000 1.107 372 I CA 1.149 62.483 61.300 0.056 0.000 1.373 372 I CB -0.455 37.581 38.000 0.060 0.000 1.055 372 I HN 0.002 nan 8.210 nan 0.000 0.418 373 T N 0.424 115.027 114.554 0.080 0.000 2.668 373 T HA -0.095 4.255 4.350 -0.000 0.000 0.262 373 T C 1.975 176.731 174.700 0.094 0.000 1.045 373 T CA 1.221 63.382 62.100 0.103 0.000 1.152 373 T CB -0.354 68.592 68.868 0.129 0.000 0.864 373 T HN 0.099 nan 8.240 nan 0.000 0.419 374 V N 1.863 121.835 119.914 0.095 0.000 2.828 374 V HA -0.169 3.950 4.120 -0.000 0.000 0.260 374 V C 2.364 178.456 176.094 -0.003 0.000 1.101 374 V CA 1.498 63.831 62.300 0.055 0.000 1.123 374 V CB -0.627 31.244 31.823 0.079 0.000 0.704 374 V HN 0.435 nan 8.190 nan 0.000 0.493 375 K N 0.512 120.920 120.400 0.015 0.000 2.021 375 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 375 K C 2.200 178.788 176.600 -0.019 0.000 1.047 375 K CA 1.343 57.623 56.287 -0.011 0.000 0.943 375 K CB -0.553 31.955 32.500 0.013 0.000 0.725 375 K HN 0.440 nan 8.250 nan 0.000 0.439 376 G N 1.208 110.033 108.800 0.042 0.000 2.470 376 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.220 376 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.220 376 G C 1.213 176.157 174.900 0.075 0.000 1.121 376 G CA 0.378 45.535 45.100 0.095 0.000 0.766 376 G HN 0.244 nan 8.290 nan 0.000 0.553 377 L N -0.197 121.037 121.223 0.017 0.000 2.675 377 L HA 0.128 4.468 4.340 -0.000 0.000 0.239 377 L C 2.066 178.889 176.870 -0.078 0.000 1.151 377 L CA 0.331 55.161 54.840 -0.016 0.000 0.905 377 L CB -0.023 42.003 42.059 -0.055 0.000 1.057 377 L HN 0.240 nan 8.230 nan 0.000 0.435 378 K N -1.079 119.238 120.400 -0.139 0.000 2.352 378 K HA 0.126 4.446 4.320 -0.000 0.000 0.194 378 K C -0.059 176.356 176.600 -0.308 0.000 1.038 378 K CA 0.345 56.465 56.287 -0.278 0.000 1.023 378 K CB 0.599 32.846 32.500 -0.422 0.000 0.840 378 K HN 0.273 nan 8.250 nan 0.000 0.519 379 H N 0.330 119.419 119.070 0.033 0.000 2.514 379 H HA 0.276 4.832 4.556 -0.000 0.000 0.226 379 H C -2.775 172.622 175.328 0.114 0.000 1.421 379 H CA -2.853 53.219 56.048 0.040 0.000 1.394 379 H CB 0.313 30.079 29.762 0.007 0.000 1.701 379 H HN -0.056 nan 8.280 nan 0.000 0.515 380 P HA 0.016 nan 4.420 nan 0.000 0.265 380 P C 0.317 177.774 177.300 0.262 0.000 1.187 380 P CA 0.747 63.957 63.100 0.183 0.000 0.766 380 P CB 0.725 32.478 31.700 0.087 0.000 0.820 381 H N 1.430 120.531 119.070 0.052 0.000 2.883 381 H HA 0.302 4.858 4.556 -0.000 0.000 0.277 381 H C 0.835 176.190 175.328 0.046 0.000 1.451 381 H CA -0.984 55.098 56.048 0.056 0.000 1.157 381 H CB 0.379 30.188 29.762 0.077 0.000 1.851 381 H HN 0.285 nan 8.280 nan 0.000 0.566 382 R N -0.138 120.350 120.500 -0.019 0.000 2.082 382 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 382 R C 0.303 176.397 176.300 -0.345 0.000 1.136 382 R CA 1.871 57.892 56.100 -0.132 0.000 0.935 382 R CB -0.811 29.533 30.300 0.072 0.000 0.842 382 R HN 0.346 nan 8.270 nan 0.000 0.430 383 Y N 0.989 121.054 120.300 -0.391 0.000 2.881 383 Y HA 0.192 4.742 4.550 -0.000 0.000 0.369 383 Y C 1.403 177.066 175.900 -0.396 0.000 1.066 383 Y CA -0.643 57.282 58.100 -0.293 0.000 1.616 383 Y CB 0.499 38.930 38.460 -0.049 0.000 1.436 383 Y HN -0.029 nan 8.280 nan 0.000 0.505 384 V N 0.110 119.719 119.914 -0.509 0.000 2.535 384 V HA -0.148 3.972 4.120 -0.000 0.000 0.246 384 V C 1.541 177.600 176.094 -0.058 0.000 1.045 384 V CA 1.531 63.675 62.300 -0.260 0.000 1.058 384 V CB -0.012 31.671 31.823 -0.232 0.000 0.689 384 V HN 0.536 nan 8.190 nan 0.000 0.461 385 L N 0.061 121.221 121.223 -0.105 0.000 2.645 385 L HA 0.087 4.426 4.340 -0.000 0.000 0.235 385 L C 1.755 178.630 176.870 0.009 0.000 1.150 385 L CA 0.068 54.897 54.840 -0.019 0.000 0.911 385 L CB -0.708 41.271 42.059 -0.132 0.000 1.077 385 L HN 0.297 nan 8.230 nan 0.000 0.438 386 D N 1.723 122.126 120.400 0.004 0.000 2.137 386 D HA -0.233 4.406 4.640 -0.000 0.000 0.189 386 D C 2.264 178.629 176.300 0.108 0.000 0.998 386 D CA 1.924 55.953 54.000 0.049 0.000 0.839 386 D CB 0.055 40.920 40.800 0.109 0.000 0.962 386 D HN 0.317 nan 8.370 nan 0.000 0.446 387 A N 0.807 123.701 122.820 0.122 0.000 1.873 387 A HA -0.143 4.176 4.320 -0.000 0.000 0.218 387 A C 2.324 180.022 177.584 0.189 0.000 1.193 387 A CA 3.051 55.174 52.037 0.143 0.000 0.629 387 A CB -1.141 17.930 19.000 0.117 0.000 0.826 387 A HN 0.270 nan 8.150 nan 0.000 0.447 388 A N -0.826 122.113 122.820 0.199 0.000 1.883 388 A HA -0.274 4.046 4.320 -0.000 0.000 0.217 388 A C 2.258 180.091 177.584 0.415 0.000 1.186 388 A CA 2.129 54.320 52.037 0.257 0.000 0.624 388 A CB -0.723 18.473 19.000 0.327 0.000 0.822 388 A HN 0.724 nan 8.150 nan 0.000 0.444 389 Q N -0.937 119.107 119.800 0.407 0.000 2.050 389 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 389 Q C 1.984 178.212 176.000 0.380 0.000 0.980 389 Q CA 2.201 58.237 55.803 0.389 0.000 0.840 389 Q CB -0.407 28.368 28.738 0.061 0.000 0.898 389 Q HN 0.558 nan 8.270 nan 0.000 0.424 390 T N -0.314 114.405 114.554 0.275 0.000 2.759 390 T HA -0.197 4.153 4.350 -0.000 0.000 0.269 390 T C 1.338 176.224 174.700 0.309 0.000 1.042 390 T CA 1.622 63.885 62.100 0.270 0.000 1.140 390 T CB -0.404 68.578 68.868 0.189 0.000 0.864 390 T HN 0.509 nan 8.240 nan 0.000 0.455 391 H N 0.788 119.982 119.070 0.207 0.000 2.276 391 H HA 0.018 4.574 4.556 -0.000 0.000 0.301 391 H C 2.023 177.449 175.328 0.162 0.000 1.073 391 H CA 1.376 57.514 56.048 0.150 0.000 1.311 391 H CB -0.197 29.621 29.762 0.093 0.000 1.379 391 H HN 0.118 nan 8.280 nan 0.000 0.494 392 I N 0.419 121.200 120.570 0.351 0.000 2.454 392 I HA -0.263 3.907 4.170 -0.000 0.000 0.254 392 I C 2.020 178.303 176.117 0.276 0.000 1.156 392 I CA 1.118 62.590 61.300 0.287 0.000 1.433 392 I CB -1.360 36.855 38.000 0.357 0.000 1.082 392 I HN 0.406 nan 8.210 nan 0.000 0.432 393 Y N 1.627 122.066 120.300 0.230 0.000 2.114 393 Y HA -0.243 4.307 4.550 -0.000 0.000 0.284 393 Y C 2.714 178.648 175.900 0.057 0.000 1.143 393 Y CA 1.807 60.025 58.100 0.196 0.000 1.135 393 Y CB -0.197 38.410 38.460 0.245 0.000 0.980 393 Y HN -0.039 nan 8.280 nan 0.000 0.499 394 M N -0.621 118.979 119.600 0.000 0.000 2.213 394 M HA -0.149 4.331 4.480 -0.000 0.000 0.263 394 M C 2.240 178.394 176.300 -0.244 0.000 1.062 394 M CA 1.192 56.384 55.300 -0.180 0.000 1.105 394 M CB -1.315 31.232 32.600 -0.088 0.000 1.385 394 M HN 0.490 nan 8.290 nan 0.000 0.417 395 L N 0.924 122.034 121.223 -0.188 0.000 1.990 395 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 395 L C 2.300 179.069 176.870 -0.168 0.000 1.072 395 L CA 1.999 56.748 54.840 -0.151 0.000 0.755 395 L CB -0.598 41.425 42.059 -0.061 0.000 0.889 395 L HN 0.230 nan 8.230 nan 0.000 0.432 396 M N -0.734 118.752 119.600 -0.189 0.000 2.067 396 M HA -0.249 4.231 4.480 -0.000 0.000 0.260 396 M C 2.394 178.321 176.300 -0.620 0.000 1.069 396 M CA 2.155 57.306 55.300 -0.248 0.000 1.117 396 M CB -0.600 31.932 32.600 -0.112 0.000 1.334 396 M HN 0.269 nan 8.290 nan 0.000 0.407 397 K N 0.611 120.380 120.400 -1.052 0.000 2.044 397 K HA -0.205 4.115 4.320 -0.000 0.000 0.210 397 K C 1.916 178.243 176.600 -0.455 0.000 1.049 397 K CA 1.466 57.053 56.287 -1.167 0.000 0.927 397 K CB 0.093 32.038 32.500 -0.925 0.000 0.713 397 K HN 0.157 nan 8.250 nan 0.000 0.443 398 K N -0.021 120.202 120.400 -0.294 0.000 2.186 398 K HA -0.060 4.260 4.320 -0.000 0.000 0.202 398 K C 1.531 178.072 176.600 -0.098 0.000 1.052 398 K CA 1.200 57.397 56.287 -0.150 0.000 0.965 398 K CB -0.018 32.408 32.500 -0.123 0.000 0.746 398 K HN 0.277 nan 8.250 nan 0.000 0.457 399 D N 0.068 120.412 120.400 -0.095 0.000 2.845 399 D HA 0.049 4.689 4.640 -0.000 0.000 0.272 399 D C 1.776 178.098 176.300 0.037 0.000 1.275 399 D CA 0.821 54.803 54.000 -0.029 0.000 1.029 399 D CB 0.125 40.909 40.800 -0.026 0.000 1.131 399 D HN -0.171 nan 8.370 nan 0.000 0.423 400 S N -0.444 115.300 115.700 0.074 0.000 2.354 400 S HA -0.187 4.282 4.470 -0.000 0.000 0.219 400 S C 1.797 176.620 174.600 0.372 0.000 1.035 400 S CA 1.359 59.716 58.200 0.262 0.000 1.037 400 S CB -0.807 62.550 63.200 0.263 0.000 0.956 400 S HN 0.385 nan 8.310 nan 0.000 0.428 401 Y N 2.840 123.166 120.300 0.043 0.000 1.997 401 Y HA -0.372 4.178 4.550 -0.000 0.000 0.265 401 Y C 2.511 178.391 175.900 -0.033 0.000 1.193 401 Y CA 1.368 59.411 58.100 -0.095 0.000 1.106 401 Y CB -1.299 36.809 38.460 -0.586 0.000 0.940 401 Y HN 0.201 nan 8.280 nan 0.000 0.494 402 A N 0.546 123.248 122.820 -0.197 0.000 1.896 402 A HA -0.337 3.982 4.320 -0.000 0.000 0.220 402 A C 2.368 179.820 177.584 -0.220 0.000 1.206 402 A CA 2.674 54.544 52.037 -0.280 0.000 0.647 402 A CB -0.949 17.974 19.000 -0.129 0.000 0.828 402 A HN 0.624 nan 8.150 nan 0.000 0.455 403 R N -2.586 117.891 120.500 -0.039 0.000 2.189 403 R HA -0.114 4.226 4.340 -0.000 0.000 0.223 403 R C 2.069 178.242 176.300 -0.212 0.000 1.092 403 R CA 1.318 57.437 56.100 0.032 0.000 0.989 403 R CB -0.401 30.087 30.300 0.314 0.000 0.876 403 R HN 0.765 nan 8.270 nan 0.000 0.457 404 Y N 1.402 121.325 120.300 -0.627 0.000 2.133 404 Y HA -0.182 4.368 4.550 -0.000 0.000 0.287 404 Y C 1.763 177.284 175.900 -0.632 0.000 1.134 404 Y CA 1.287 58.740 58.100 -1.079 0.000 1.133 404 Y CB -0.201 37.895 38.460 -0.607 0.000 0.987 404 Y HN -0.118 nan 8.280 nan 0.000 0.502 405 L N 0.699 121.448 121.223 -0.789 0.000 2.447 405 L HA -0.183 4.156 4.340 -0.000 0.000 0.225 405 L C 1.838 178.423 176.870 -0.475 0.000 1.148 405 L CA 1.531 55.801 54.840 -0.951 0.000 0.808 405 L CB -1.215 40.380 42.059 -0.773 0.000 0.928 405 L HN 0.321 nan 8.230 nan 0.000 0.448 406 K N -0.276 119.920 120.400 -0.341 0.000 2.308 406 K HA 0.112 4.432 4.320 -0.000 0.000 0.197 406 K C 1.213 177.758 176.600 -0.092 0.000 1.049 406 K CA 0.177 56.370 56.287 -0.157 0.000 0.991 406 K CB 0.256 32.692 32.500 -0.107 0.000 0.836 406 K HN 0.407 nan 8.250 nan 0.000 0.500 407 S N 1.546 117.160 115.700 -0.143 0.000 2.580 407 S HA 0.102 4.572 4.470 -0.000 0.000 0.266 407 S C -1.967 172.641 174.600 0.012 0.000 1.354 407 S CA -0.852 57.344 58.200 -0.006 0.000 1.008 407 S CB 0.921 64.153 63.200 0.054 0.000 0.898 407 S HN -0.172 nan 8.310 nan 0.000 0.555 408 P HA 0.101 nan 4.420 nan 0.000 0.219 408 P C 1.205 178.546 177.300 0.068 0.000 1.150 408 P CA 0.743 63.877 63.100 0.057 0.000 0.814 408 P CB -0.113 31.630 31.700 0.071 0.000 0.787 409 I N -2.479 118.172 120.570 0.133 0.000 2.800 409 I HA -0.240 3.930 4.170 -0.000 0.000 0.266 409 I C 1.991 178.195 176.117 0.144 0.000 1.249 409 I CA 1.471 62.890 61.300 0.197 0.000 1.458 409 I CB -0.344 37.878 38.000 0.370 0.000 1.093 409 I HN 0.023 nan 8.210 nan 0.000 0.466 410 Y N 1.075 121.275 120.300 -0.166 0.000 2.539 410 Y HA 0.075 4.625 4.550 -0.000 0.000 0.284 410 Y C 2.230 178.049 175.900 -0.135 0.000 1.134 410 Y CA 0.542 58.477 58.100 -0.275 0.000 1.251 410 Y CB 0.093 38.106 38.460 -0.744 0.000 1.260 410 Y HN -0.158 nan 8.280 nan 0.000 0.528 411 K N 0.555 120.875 120.400 -0.134 0.000 2.103 411 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 411 K C 1.741 178.235 176.600 -0.176 0.000 1.048 411 K CA 2.113 58.305 56.287 -0.157 0.000 0.930 411 K CB -0.098 32.374 32.500 -0.047 0.000 0.716 411 K HN 0.472 nan 8.250 nan 0.000 0.444 412 E N 0.283 120.420 120.200 -0.105 0.000 2.107 412 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 412 E C 1.941 178.482 176.600 -0.100 0.000 0.982 412 E CA 0.801 57.159 56.400 -0.070 0.000 0.809 412 E CB -0.034 29.663 29.700 -0.006 0.000 0.756 412 E HN 0.130 nan 8.360 nan 0.000 0.459 413 M N 0.760 120.289 119.600 -0.118 0.000 2.149 413 M HA -0.153 4.327 4.480 -0.000 0.000 0.261 413 M C 1.977 178.131 176.300 -0.243 0.000 1.064 413 M CA 1.158 56.393 55.300 -0.108 0.000 1.102 413 M CB -0.095 32.495 32.600 -0.017 0.000 1.369 413 M HN 0.120 nan 8.290 nan 0.000 0.408 414 L N -0.385 120.604 121.223 -0.390 0.000 2.131 414 L HA 0.141 4.481 4.340 -0.000 0.000 0.206 414 L C 2.249 178.986 176.870 -0.223 0.000 1.087 414 L CA 1.769 56.378 54.840 -0.385 0.000 0.767 414 L CB -1.004 40.753 42.059 -0.503 0.000 0.917 414 L HN 0.294 nan 8.230 nan 0.000 0.441 415 A N -0.609 122.108 122.820 -0.170 0.000 1.969 415 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 415 A C 1.850 179.382 177.584 -0.087 0.000 1.169 415 A CA 1.357 53.330 52.037 -0.107 0.000 0.635 415 A CB -0.440 18.513 19.000 -0.078 0.000 0.810 415 A HN 0.470 nan 8.150 nan 0.000 0.445 416 K N 0.465 120.813 120.400 -0.087 0.000 2.745 416 K HA 0.431 4.751 4.320 -0.000 0.000 0.223 416 K C 0.053 176.607 176.600 -0.078 0.000 1.057 416 K CA 0.136 56.387 56.287 -0.061 0.000 1.217 416 K CB 0.123 32.601 32.500 -0.035 0.000 0.993 416 K HN 0.385 nan 8.250 nan 0.000 0.478 417 A N 1.154 123.912 122.820 -0.104 0.000 2.331 417 A HA 0.339 4.659 4.320 -0.000 0.000 0.283 417 A C 0.027 177.561 177.584 -0.083 0.000 1.142 417 A CA -0.664 51.303 52.037 -0.117 0.000 0.812 417 A CB 0.136 19.041 19.000 -0.159 0.000 1.074 417 A HN 0.340 nan 8.150 nan 0.000 0.497 418 I N 2.864 123.390 120.570 -0.074 0.000 2.581 418 I HA 0.049 4.219 4.170 -0.000 0.000 0.285 418 I C 0.606 176.692 176.117 -0.051 0.000 1.129 418 I CA 0.597 61.866 61.300 -0.052 0.000 1.397 418 I CB -0.425 37.549 38.000 -0.042 0.000 1.399 418 I HN 0.905 nan 8.210 nan 0.000 0.537 419 E N 0.000 120.175 120.200 -0.042 0.000 2.725 419 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 419 E CA 0.000 56.378 56.400 -0.037 0.000 0.976 419 E CB 0.000 29.681 29.700 -0.031 0.000 0.812 419 E HN 0.000 nan 8.360 nan 0.000 0.440