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 3gov_1_A DATA FIRST_RESID 298 DATA SEQUENCE GNEcPELQPP VHGKIEPSQA KYFFKDQVLV ScDTGYKVLK DNVEMDTFQI DATA SEQUENCE EcLKDGTWSN KIPTcKIVDc RAPGELEHGL ITFSTRNNLT TYKSEIKYSc DATA SEQUENCE QEPYYKMLNN NTGIYTcSAQ GVWMNKVLGR SLPTcLPVCG LPKFSRK 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 298 G HA2 0.000 nan 3.960 nan 0.000 0.244 298 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 298 G C 0.000 174.993 174.900 0.156 0.000 0.946 298 G CA 0.000 45.144 45.100 0.073 0.000 0.502 299 N N 2.112 120.892 118.700 0.134 0.000 2.513 299 N HA 0.341 5.080 4.740 -0.002 0.000 0.268 299 N C -0.411 175.217 175.510 0.196 0.000 1.180 299 N CA 0.025 53.143 53.050 0.114 0.000 0.948 299 N CB 1.552 40.038 38.487 -0.001 0.000 1.083 299 N HN 0.510 nan 8.380 nan 0.000 0.455 300 E N 1.512 121.792 120.200 0.133 0.000 2.259 300 E HA 0.177 4.526 4.350 -0.002 0.000 0.281 300 E C -0.673 175.848 176.600 -0.132 0.000 1.027 300 E CA -0.502 55.861 56.400 -0.063 0.000 0.838 300 E CB 0.656 30.325 29.700 -0.051 0.000 1.066 300 E HN 0.482 nan 8.360 nan 0.000 0.401 301 c N 6.231 124.688 118.600 -0.238 0.000 2.405 301 c HA 0.446 5.015 4.570 -0.002 0.000 0.365 301 c C -1.940 172.161 174.090 0.018 0.000 1.233 301 c CA -1.375 54.788 56.329 -0.277 0.000 2.230 301 c CB 0.402 42.397 42.510 -0.859 0.000 2.443 301 c HN 0.680 nan 8.230 nan 0.000 0.556 302 P HA 0.065 nan 4.420 nan 0.000 0.272 302 P C -0.473 177.018 177.300 0.319 0.000 1.230 302 P CA -0.006 63.220 63.100 0.209 0.000 0.788 302 P CB 0.368 32.178 31.700 0.184 0.000 0.949 303 E N 1.043 121.363 120.200 0.200 0.000 2.529 303 E HA 0.007 4.356 4.350 -0.002 0.000 0.259 303 E C -0.650 176.006 176.600 0.094 0.000 0.966 303 E CA 0.044 56.550 56.400 0.176 0.000 0.937 303 E CB 0.041 29.801 29.700 0.100 0.000 0.923 303 E HN 0.327 nan 8.360 nan 0.000 0.468 304 L N 4.410 125.642 121.223 0.015 0.000 2.309 304 L HA 0.264 4.603 4.340 -0.002 0.000 0.282 304 L C 0.229 177.034 176.870 -0.109 0.000 1.036 304 L CA -0.603 54.128 54.840 -0.180 0.000 0.806 304 L CB 1.569 43.343 42.059 -0.475 0.000 1.220 304 L HN 0.538 nan 8.230 nan 0.000 0.429 305 Q N 4.441 124.171 119.800 -0.117 0.000 2.290 305 Q HA 0.359 4.698 4.340 -0.002 0.000 0.259 305 Q C -2.212 173.728 176.000 -0.102 0.000 0.941 305 Q CA -1.835 53.919 55.803 -0.083 0.000 0.912 305 Q CB 1.970 30.671 28.738 -0.061 0.000 1.244 305 Q HN 0.323 nan 8.270 nan 0.000 0.441 306 P HA 0.126 nan 4.420 nan 0.000 0.272 306 P C -2.525 174.726 177.300 -0.083 0.000 1.223 306 P CA -1.119 61.930 63.100 -0.086 0.000 0.784 306 P CB -0.062 31.596 31.700 -0.069 0.000 0.923 307 P HA 0.055 nan 4.420 nan 0.000 0.275 307 P C -0.179 177.067 177.300 -0.091 0.000 1.228 307 P CA -0.130 62.928 63.100 -0.069 0.000 0.786 307 P CB 0.437 32.108 31.700 -0.049 0.000 0.927 308 V N 4.755 124.608 119.914 -0.101 0.000 2.617 308 V HA -0.081 4.038 4.120 -0.002 0.000 0.304 308 V C 1.304 177.284 176.094 -0.190 0.000 1.040 308 V CA 0.656 62.843 62.300 -0.189 0.000 1.149 308 V CB -1.231 30.485 31.823 -0.178 0.000 0.914 308 V HN 0.771 nan 8.190 nan 0.000 0.487 309 H N 1.373 120.298 119.070 -0.241 0.000 2.992 309 H HA -0.163 4.392 4.556 -0.002 0.000 0.266 309 H C 0.613 175.766 175.328 -0.292 0.000 1.200 309 H CA 0.962 56.763 56.048 -0.411 0.000 1.135 309 H CB -1.214 28.004 29.762 -0.907 0.000 1.282 309 H HN 0.943 nan 8.280 nan 0.000 0.351 310 G N -0.515 108.224 108.800 -0.101 0.000 2.870 310 G HA2 0.651 4.610 3.960 -0.002 0.000 0.299 310 G HA3 0.651 4.610 3.960 -0.002 0.000 0.299 310 G C -0.819 174.047 174.900 -0.058 0.000 1.324 310 G CA -0.311 44.751 45.100 -0.063 0.000 0.808 310 G HN 0.292 nan 8.290 nan 0.000 0.535 311 K N -1.750 118.624 120.400 -0.044 0.000 2.578 311 K HA 0.736 5.054 4.320 -0.002 0.000 0.287 311 K C -1.779 174.794 176.600 -0.045 0.000 1.010 311 K CA -0.952 55.310 56.287 -0.041 0.000 0.889 311 K CB 1.859 34.342 32.500 -0.027 0.000 1.514 311 K HN 0.402 nan 8.250 nan 0.000 0.424 312 I N 1.117 121.660 120.570 -0.045 0.000 2.466 312 I HA 0.341 4.510 4.170 -0.002 0.000 0.289 312 I C -0.946 175.163 176.117 -0.014 0.000 1.026 312 I CA -0.633 60.632 61.300 -0.059 0.000 1.078 312 I CB 2.179 40.111 38.000 -0.113 0.000 1.249 312 I HN 0.620 nan 8.210 nan 0.000 0.429 313 E N 6.831 127.027 120.200 -0.006 0.000 2.343 313 E HA 0.465 4.814 4.350 -0.002 0.000 0.270 313 E C -2.632 174.003 176.600 0.057 0.000 0.895 313 E CA -1.956 54.465 56.400 0.033 0.000 0.767 313 E CB 2.631 32.343 29.700 0.020 0.000 1.248 313 E HN 0.260 nan 8.360 nan 0.000 0.440 314 P HA 0.091 nan 4.420 nan 0.000 0.278 314 P C -0.722 176.672 177.300 0.155 0.000 1.238 314 P CA -0.464 62.698 63.100 0.103 0.000 0.794 314 P CB 0.807 32.560 31.700 0.089 0.000 0.955 315 S N 2.352 118.108 115.700 0.093 0.000 2.430 315 S HA 0.153 4.622 4.470 -0.002 0.000 0.282 315 S C 0.200 174.801 174.600 0.000 0.000 1.186 315 S CA -0.228 58.025 58.200 0.090 0.000 1.060 315 S CB -0.268 62.959 63.200 0.045 0.000 0.966 315 S HN 0.375 nan 8.310 nan 0.000 0.501 316 Q N 1.053 120.777 119.800 -0.126 0.000 2.351 316 Q HA 0.613 4.952 4.340 -0.002 0.000 0.273 316 Q C 1.023 176.828 176.000 -0.325 0.000 1.077 316 Q CA -0.835 54.756 55.803 -0.353 0.000 0.843 316 Q CB 1.533 29.828 28.738 -0.738 0.000 1.367 316 Q HN 0.635 nan 8.270 nan 0.000 0.449 317 A N 1.733 124.421 122.820 -0.220 0.000 1.845 317 A HA -0.091 4.228 4.320 -0.002 0.000 0.215 317 A C 0.355 177.821 177.584 -0.197 0.000 1.195 317 A CA 1.470 53.424 52.037 -0.139 0.000 0.616 317 A CB 0.097 19.053 19.000 -0.073 0.000 0.832 317 A HN 0.482 nan 8.150 nan 0.000 0.443 318 K N -1.892 118.322 120.400 -0.311 0.000 2.395 318 K HA 0.626 4.945 4.320 -0.002 0.000 0.247 318 K C -1.864 174.312 176.600 -0.708 0.000 0.973 318 K CA -0.515 55.526 56.287 -0.410 0.000 0.828 318 K CB 1.115 33.373 32.500 -0.403 0.000 1.272 318 K HN 0.271 nan 8.250 nan 0.000 0.439 319 Y N 0.110 120.120 120.300 -0.483 0.000 2.446 319 Y HA 0.524 5.073 4.550 -0.002 0.000 0.345 319 Y C -0.290 175.197 175.900 -0.689 0.000 0.984 319 Y CA -0.695 57.180 58.100 -0.375 0.000 1.058 319 Y CB 1.548 39.993 38.460 -0.025 0.000 1.220 319 Y HN 0.404 nan 8.280 nan 0.000 0.455 320 F N 0.875 120.876 119.950 0.085 0.000 2.654 320 F HA 0.406 4.932 4.527 -0.002 0.000 0.334 320 F C -0.366 175.454 175.800 0.033 0.000 1.078 320 F CA -1.364 56.657 58.000 0.034 0.000 0.986 320 F CB 0.842 39.865 39.000 0.037 0.000 1.362 320 F HN 0.303 nan 8.300 nan 0.000 0.498 321 F N 2.537 122.565 119.950 0.130 0.000 2.623 321 F HA 0.059 4.585 4.527 -0.002 0.000 0.386 321 F C 0.999 176.814 175.800 0.024 0.000 1.068 321 F CA 0.161 58.170 58.000 0.015 0.000 1.265 321 F CB -0.030 38.978 39.000 0.014 0.000 1.026 321 F HN 0.616 nan 8.300 nan 0.000 0.568 322 K N 0.674 120.750 120.400 -0.540 0.000 3.583 322 K HA -0.223 4.096 4.320 -0.002 0.000 0.287 322 K C -0.341 176.153 176.600 -0.178 0.000 1.269 322 K CA 1.288 57.255 56.287 -0.534 0.000 0.998 322 K CB -1.498 30.588 32.500 -0.689 0.000 1.284 322 K HN 0.588 nan 8.250 nan 0.000 0.472 323 D N 2.406 122.776 120.400 -0.051 0.000 2.455 323 D HA 0.050 4.689 4.640 -0.002 0.000 0.241 323 D C 0.293 176.662 176.300 0.116 0.000 1.138 323 D CA 0.666 54.715 54.000 0.082 0.000 0.877 323 D CB 0.601 41.538 40.800 0.228 0.000 1.187 323 D HN 0.011 nan 8.370 nan 0.000 0.451 324 Q N 0.840 120.712 119.800 0.119 0.000 2.309 324 Q HA 0.573 4.912 4.340 -0.002 0.000 0.264 324 Q C -0.309 175.761 176.000 0.117 0.000 1.008 324 Q CA -1.026 54.836 55.803 0.098 0.000 0.853 324 Q CB 2.249 31.002 28.738 0.026 0.000 1.314 324 Q HN 0.333 nan 8.270 nan 0.000 0.448 325 V N -0.491 119.453 119.914 0.051 0.000 2.841 325 V HA 0.642 4.761 4.120 -0.002 0.000 0.310 325 V C -0.986 175.047 176.094 -0.101 0.000 1.090 325 V CA -0.994 61.288 62.300 -0.030 0.000 0.930 325 V CB 1.926 33.658 31.823 -0.151 0.000 1.014 325 V HN 0.662 nan 8.190 nan 0.000 0.425 326 L N 4.255 125.435 121.223 -0.072 0.000 2.296 326 L HA 0.640 4.979 4.340 -0.002 0.000 0.286 326 L C -0.354 176.480 176.870 -0.061 0.000 1.023 326 L CA -0.865 53.932 54.840 -0.072 0.000 0.812 326 L CB 1.921 43.959 42.059 -0.034 0.000 1.223 326 L HN 0.573 nan 8.230 nan 0.000 0.421 327 V N 2.615 122.504 119.914 -0.041 0.000 2.465 327 V HA 0.411 4.530 4.120 -0.002 0.000 0.279 327 V C 0.171 176.277 176.094 0.020 0.000 1.045 327 V CA -0.030 62.264 62.300 -0.011 0.000 0.938 327 V CB 1.514 33.357 31.823 0.034 0.000 0.986 327 V HN 0.825 nan 8.190 nan 0.000 0.467 328 S N 2.517 118.218 115.700 0.002 0.000 2.599 328 S HA 0.654 5.123 4.470 -0.002 0.000 0.287 328 S C -0.741 173.859 174.600 0.001 0.000 1.105 328 S CA -0.478 57.726 58.200 0.007 0.000 0.899 328 S CB 1.867 65.067 63.200 0.001 0.000 1.100 328 S HN 0.774 nan 8.310 nan 0.000 0.482 329 c N 1.490 120.095 118.600 0.010 0.000 2.470 329 c HA 0.558 5.127 4.570 -0.002 0.000 0.341 329 c C 0.103 174.200 174.090 0.011 0.000 1.190 329 c CA -1.065 55.271 56.329 0.011 0.000 1.904 329 c CB 0.840 43.384 42.510 0.056 0.000 2.354 329 c HN 0.802 nan 8.230 nan 0.000 0.509 330 D N 1.266 121.663 120.400 -0.005 0.000 2.364 330 D HA 0.086 4.725 4.640 -0.002 0.000 0.236 330 D C 0.252 176.586 176.300 0.056 0.000 1.221 330 D CA 0.688 54.702 54.000 0.022 0.000 0.891 330 D CB 0.365 41.170 40.800 0.009 0.000 1.190 330 D HN 0.493 nan 8.370 nan 0.000 0.449 331 T N 0.374 114.941 114.554 0.020 0.000 2.867 331 T HA 0.404 4.753 4.350 -0.002 0.000 0.297 331 T C 1.278 175.808 174.700 -0.282 0.000 0.989 331 T CA 0.725 62.775 62.100 -0.084 0.000 1.159 331 T CB 0.598 69.443 68.868 -0.038 0.000 0.928 331 T HN 0.575 nan 8.240 nan 0.000 0.538 332 G N 2.439 110.869 108.800 -0.616 0.000 2.179 332 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.220 332 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.220 332 G C -0.239 174.218 174.900 -0.738 0.000 0.990 332 G CA -0.429 43.893 45.100 -1.296 0.000 0.646 332 G HN 0.685 nan 8.290 nan 0.000 0.517 333 Y N -0.154 119.953 120.300 -0.322 0.000 2.576 333 Y HA 0.766 5.316 4.550 -0.001 0.000 0.346 333 Y C 0.168 175.989 175.900 -0.132 0.000 1.018 333 Y CA -1.153 56.835 58.100 -0.187 0.000 1.050 333 Y CB 1.873 40.252 38.460 -0.136 0.000 1.280 333 Y HN -0.099 nan 8.280 nan 0.000 0.474 334 K N 0.873 121.307 120.400 0.058 0.000 2.443 334 K HA 0.534 4.853 4.320 -0.002 0.000 0.251 334 K C -1.275 175.345 176.600 0.032 0.000 0.972 334 K CA -1.035 55.264 56.287 0.021 0.000 0.833 334 K CB 2.649 35.136 32.500 -0.022 0.000 1.317 334 K HN 0.404 nan 8.250 nan 0.000 0.441 335 V N 2.082 122.006 119.914 0.017 0.000 2.637 335 V HA 0.080 4.199 4.120 -0.002 0.000 0.296 335 V C 0.055 176.130 176.094 -0.032 0.000 1.046 335 V CA -0.447 61.854 62.300 0.002 0.000 1.066 335 V CB 0.567 32.399 31.823 0.016 0.000 0.968 335 V HN 0.472 nan 8.190 nan 0.000 0.483 336 L N 6.855 128.048 121.223 -0.051 0.000 2.294 336 L HA 0.530 4.869 4.340 -0.002 0.000 0.283 336 L C -0.236 176.556 176.870 -0.131 0.000 1.015 336 L CA -0.039 54.758 54.840 -0.071 0.000 0.831 336 L CB 0.923 42.958 42.059 -0.041 0.000 1.217 336 L HN 0.460 nan 8.230 nan 0.000 0.420 337 K N 4.099 124.400 120.400 -0.165 0.000 2.274 337 K HA 0.381 4.699 4.320 -0.002 0.000 0.262 337 K C -0.001 176.520 176.600 -0.133 0.000 0.961 337 K CA -0.457 55.700 56.287 -0.218 0.000 0.833 337 K CB 1.596 33.894 32.500 -0.336 0.000 1.102 337 K HN 0.799 nan 8.250 nan 0.000 0.436 338 D N 1.484 121.818 120.400 -0.109 0.000 3.996 338 D HA -0.286 4.353 4.640 -0.002 0.000 0.140 338 D C -0.109 176.158 176.300 -0.056 0.000 0.829 338 D CA 1.960 55.918 54.000 -0.070 0.000 1.111 338 D CB -0.379 40.384 40.800 -0.061 0.000 0.516 338 D HN 0.663 nan 8.370 nan 0.000 0.517 339 N N -0.357 118.316 118.700 -0.045 0.000 2.401 339 N HA 0.271 5.010 4.740 -0.002 0.000 0.264 339 N C -1.213 174.276 175.510 -0.036 0.000 1.238 339 N CA 0.059 53.088 53.050 -0.036 0.000 0.889 339 N CB 1.402 39.874 38.487 -0.025 0.000 1.196 339 N HN 0.098 nan 8.380 nan 0.000 0.511 340 V N 1.115 121.001 119.914 -0.047 0.000 2.487 340 V HA 0.266 4.385 4.120 -0.002 0.000 0.298 340 V C 0.138 176.203 176.094 -0.047 0.000 1.028 340 V CA -1.044 61.231 62.300 -0.042 0.000 0.860 340 V CB 2.015 33.812 31.823 -0.043 0.000 0.991 340 V HN 0.242 nan 8.190 nan 0.000 0.427 341 E N 6.500 126.679 120.200 -0.035 0.000 2.266 341 E HA 0.789 5.137 4.350 -0.002 0.000 0.277 341 E C -0.594 175.993 176.600 -0.023 0.000 1.018 341 E CA -0.729 55.652 56.400 -0.032 0.000 0.840 341 E CB 1.917 31.598 29.700 -0.033 0.000 1.082 341 E HN 0.719 nan 8.360 nan 0.000 0.395 342 M N 0.886 120.477 119.600 -0.015 0.000 2.644 342 M HA 0.406 4.885 4.480 -0.002 0.000 0.273 342 M C -1.183 175.125 176.300 0.014 0.000 1.253 342 M CA -0.897 54.405 55.300 0.004 0.000 0.852 342 M CB 2.077 34.690 32.600 0.021 0.000 1.708 342 M HN 0.196 nan 8.290 nan 0.000 0.471 343 D N 1.538 121.949 120.400 0.019 0.000 2.162 343 D HA 0.065 4.704 4.640 -0.002 0.000 0.203 343 D C 0.654 176.974 176.300 0.033 0.000 0.967 343 D CA 1.894 55.904 54.000 0.017 0.000 0.840 343 D CB 0.365 41.171 40.800 0.009 0.000 0.972 343 D HN 0.862 nan 8.370 nan 0.000 0.482 344 T N -2.436 112.152 114.554 0.056 0.000 2.916 344 T HA 0.533 4.882 4.350 -0.002 0.000 0.305 344 T C -1.223 173.574 174.700 0.161 0.000 1.119 344 T CA -0.968 61.178 62.100 0.077 0.000 1.008 344 T CB 2.114 71.004 68.868 0.038 0.000 1.129 344 T HN -0.116 nan 8.240 nan 0.000 0.480 345 F N 1.443 121.377 119.950 -0.027 0.000 2.540 345 F HA 0.644 5.170 4.527 -0.002 0.000 0.317 345 F C -0.458 175.323 175.800 -0.031 0.000 1.104 345 F CA -1.042 56.942 58.000 -0.026 0.000 0.913 345 F CB 2.371 41.351 39.000 -0.032 0.000 1.170 345 F HN 0.859 nan 8.300 nan 0.000 0.450 346 Q N 7.171 126.527 119.800 -0.740 0.000 2.307 346 Q HA 0.651 4.990 4.340 -0.002 0.000 0.262 346 Q C -1.165 174.374 176.000 -0.769 0.000 0.961 346 Q CA -0.735 54.735 55.803 -0.554 0.000 0.882 346 Q CB 1.496 30.063 28.738 -0.285 0.000 1.264 346 Q HN 0.767 nan 8.270 nan 0.000 0.446 347 I N 0.367 120.671 120.570 -0.443 0.000 2.846 347 I HA 0.683 4.852 4.170 -0.002 0.000 0.307 347 I C -0.929 175.227 176.117 0.066 0.000 1.053 347 I CA -0.956 60.215 61.300 -0.214 0.000 1.050 347 I CB 2.166 40.069 38.000 -0.162 0.000 1.239 347 I HN 0.654 nan 8.210 nan 0.000 0.439 348 E N 3.274 123.601 120.200 0.212 0.000 2.343 348 E HA 0.407 4.756 4.350 -0.002 0.000 0.270 348 E C -1.582 175.089 176.600 0.118 0.000 0.895 348 E CA -0.958 55.568 56.400 0.209 0.000 0.767 348 E CB 2.059 31.790 29.700 0.052 0.000 1.248 348 E HN 0.769 nan 8.360 nan 0.000 0.440 349 c N 4.641 123.101 118.600 -0.233 0.000 2.442 349 c HA 0.386 4.955 4.570 -0.002 0.000 0.362 349 c C 0.257 174.278 174.090 -0.116 0.000 1.242 349 c CA -0.455 55.507 56.329 -0.611 0.000 1.741 349 c CB -1.809 40.261 42.510 -0.733 0.000 2.378 349 c HN 0.609 nan 8.230 nan 0.000 0.549 350 L N 5.645 126.827 121.223 -0.068 0.000 2.468 350 L HA 0.293 4.632 4.340 -0.002 0.000 0.254 350 L C 1.791 178.721 176.870 0.100 0.000 1.171 350 L CA -0.307 54.609 54.840 0.127 0.000 0.809 350 L CB 0.286 42.368 42.059 0.038 0.000 1.155 350 L HN 0.700 nan 8.230 nan 0.000 0.473 351 K N 0.631 120.949 120.400 -0.138 0.000 2.103 351 K HA -0.193 4.126 4.320 -0.002 0.000 0.207 351 K C 1.251 177.659 176.600 -0.319 0.000 1.048 351 K CA 1.879 57.747 56.287 -0.698 0.000 0.930 351 K CB -0.019 31.958 32.500 -0.873 0.000 0.716 351 K HN 0.823 nan 8.250 nan 0.000 0.444 352 D N -1.274 119.017 120.400 -0.181 0.000 2.363 352 D HA -0.010 4.629 4.640 -0.002 0.000 0.226 352 D C 0.957 177.200 176.300 -0.096 0.000 1.020 352 D CA 0.925 54.852 54.000 -0.121 0.000 0.892 352 D CB 0.063 40.814 40.800 -0.081 0.000 0.900 352 D HN 0.394 nan 8.370 nan 0.000 0.531 353 G N -0.090 108.643 108.800 -0.112 0.000 2.141 353 G HA2 -0.224 3.734 3.960 -0.002 0.000 0.242 353 G HA3 -0.224 3.734 3.960 -0.002 0.000 0.242 353 G C 0.345 175.142 174.900 -0.171 0.000 0.982 353 G CA 0.473 45.499 45.100 -0.124 0.000 0.662 353 G HN 0.838 nan 8.290 nan 0.000 0.527 354 T N -2.683 111.776 114.554 -0.159 0.000 2.940 354 T HA 0.648 4.997 4.350 -0.002 0.000 0.288 354 T C 0.068 174.652 174.700 -0.193 0.000 1.033 354 T CA -0.822 61.206 62.100 -0.121 0.000 1.033 354 T CB 1.853 70.714 68.868 -0.011 0.000 1.079 354 T HN 0.372 nan 8.240 nan 0.000 0.496 355 W N 0.943 122.241 121.300 -0.004 0.000 2.303 355 W HA 0.398 5.057 4.660 -0.002 0.000 0.334 355 W C 2.002 178.521 176.519 0.000 0.000 1.197 355 W CA -0.163 57.170 57.345 -0.019 0.000 1.262 355 W CB 1.093 30.524 29.460 -0.050 0.000 1.153 355 W HN 0.958 nan 8.180 nan 0.000 0.596 356 S N 0.477 116.347 115.700 0.284 0.000 2.402 356 S HA -0.053 4.416 4.470 -0.002 0.000 0.229 356 S C 0.429 175.132 174.600 0.172 0.000 1.021 356 S CA 0.810 59.111 58.200 0.168 0.000 0.974 356 S CB -0.196 63.073 63.200 0.116 0.000 0.800 356 S HN 0.573 nan 8.310 nan 0.000 0.484 357 N N -0.529 118.293 118.700 0.204 0.000 2.732 357 N HA 0.300 5.038 4.740 -0.002 0.000 0.259 357 N C -1.690 173.908 175.510 0.146 0.000 1.402 357 N CA -0.528 52.642 53.050 0.199 0.000 0.829 357 N CB 2.183 40.876 38.487 0.344 0.000 1.495 357 N HN -0.014 nan 8.380 nan 0.000 0.511 358 K N 0.486 120.951 120.400 0.108 0.000 2.107 358 K HA 0.409 4.728 4.320 -0.002 0.000 0.251 358 K C 0.035 176.650 176.600 0.025 0.000 1.012 358 K CA -0.496 55.812 56.287 0.034 0.000 0.920 358 K CB 0.378 32.890 32.500 0.020 0.000 1.033 358 K HN 0.344 nan 8.250 nan 0.000 0.478 359 I N 3.628 124.167 120.570 -0.052 0.000 2.452 359 I HA 0.173 4.342 4.170 -0.002 0.000 0.287 359 I C -1.294 174.807 176.117 -0.027 0.000 1.079 359 I CA -1.584 59.685 61.300 -0.052 0.000 1.387 359 I CB 0.357 38.284 38.000 -0.123 0.000 1.404 359 I HN 0.586 nan 8.210 nan 0.000 0.522 360 P HA 0.308 nan 4.420 nan 0.000 0.279 360 P C -0.516 176.760 177.300 -0.040 0.000 1.282 360 P CA -0.511 62.553 63.100 -0.060 0.000 0.788 360 P CB 0.419 32.035 31.700 -0.140 0.000 1.139 361 T N -2.680 111.850 114.554 -0.039 0.000 2.927 361 T HA 0.439 4.788 4.350 -0.002 0.000 0.281 361 T C -0.108 174.596 174.700 0.008 0.000 0.998 361 T CA -0.612 61.480 62.100 -0.013 0.000 1.019 361 T CB 0.206 69.073 68.868 -0.002 0.000 1.061 361 T HN 0.420 nan 8.240 nan 0.000 0.518 362 c N 2.197 120.819 118.600 0.038 0.000 2.350 362 c HA 0.723 5.292 4.570 -0.002 0.000 0.348 362 c C 0.330 174.521 174.090 0.168 0.000 1.260 362 c CA -0.706 55.676 56.329 0.088 0.000 1.966 362 c CB 0.306 42.850 42.510 0.057 0.000 2.380 362 c HN 0.861 nan 8.230 nan 0.000 0.535 363 K N 3.215 123.721 120.400 0.177 0.000 2.345 363 K HA 0.471 4.790 4.320 -0.002 0.000 0.255 363 K C -0.769 175.856 176.600 0.043 0.000 0.934 363 K CA -0.406 55.952 56.287 0.119 0.000 0.801 363 K CB 1.668 34.184 32.500 0.027 0.000 1.137 363 K HN 0.845 nan 8.250 nan 0.000 0.424 364 I N 3.868 124.357 120.570 -0.135 0.000 2.648 364 I HA -0.028 4.141 4.170 -0.002 0.000 0.284 364 I C 0.021 175.924 176.117 -0.357 0.000 1.153 364 I CA -0.308 60.612 61.300 -0.633 0.000 1.426 364 I CB 0.858 38.513 38.000 -0.576 0.000 1.381 364 I HN 0.277 nan 8.210 nan 0.000 0.571 365 V N 7.119 126.793 119.914 -0.401 0.000 2.655 365 V HA -0.008 4.111 4.120 -0.002 0.000 0.300 365 V C 0.170 176.155 176.094 -0.181 0.000 1.044 365 V CA 0.200 62.353 62.300 -0.245 0.000 1.095 365 V CB 0.957 32.620 31.823 -0.266 0.000 0.952 365 V HN 0.636 nan 8.190 nan 0.000 0.485 366 D N 2.936 123.256 120.400 -0.132 0.000 2.256 366 D HA 0.268 4.907 4.640 -0.002 0.000 0.240 366 D C 0.350 176.578 176.300 -0.120 0.000 1.062 366 D CA -0.385 53.554 54.000 -0.101 0.000 0.832 366 D CB 1.728 42.499 40.800 -0.048 0.000 1.135 366 D HN 0.580 nan 8.370 nan 0.000 0.484 367 c N 3.842 122.323 118.600 -0.198 0.000 2.594 367 c HA 0.197 4.766 4.570 -0.002 0.000 0.265 367 c C 1.284 175.419 174.090 0.076 0.000 1.351 367 c CA -0.073 56.080 56.329 -0.293 0.000 1.744 367 c CB -1.260 40.594 42.510 -1.094 0.000 1.890 367 c HN 0.738 nan 8.230 nan 0.000 0.551 368 R N -0.497 120.105 120.500 0.170 0.000 3.906 368 R HA -0.235 4.104 4.340 -0.002 0.000 0.449 368 R C 0.240 176.785 176.300 0.409 0.000 0.241 368 R CA 0.550 56.792 56.100 0.235 0.000 1.420 368 R CB -1.707 28.679 30.300 0.143 0.000 1.053 368 R HN 0.427 nan 8.270 nan 0.000 0.539 369 A N 2.438 125.414 122.820 0.259 0.000 2.522 369 A HA 0.370 4.689 4.320 -0.002 0.000 0.256 369 A C -1.892 175.799 177.584 0.178 0.000 1.086 369 A CA -0.743 51.411 52.037 0.195 0.000 0.763 369 A CB -0.323 18.739 19.000 0.105 0.000 1.024 369 A HN 0.261 nan 8.150 nan 0.000 0.502 370 P HA 0.256 nan 4.420 nan 0.000 0.270 370 P C 0.676 177.892 177.300 -0.140 0.000 1.223 370 P CA 0.093 62.941 63.100 -0.421 0.000 0.785 370 P CB 0.494 31.565 31.700 -1.048 0.000 0.923 371 G N 1.028 109.785 108.800 -0.073 0.000 2.432 371 G HA2 0.040 3.999 3.960 -0.002 0.000 0.239 371 G HA3 0.040 3.999 3.960 -0.002 0.000 0.239 371 G C -0.376 174.499 174.900 -0.042 0.000 1.291 371 G CA -0.386 44.688 45.100 -0.044 0.000 0.863 371 G HN 0.456 nan 8.290 nan 0.000 0.560 372 E N 0.282 120.450 120.200 -0.054 0.000 2.257 372 E HA 0.106 4.455 4.350 -0.002 0.000 0.278 372 E C -0.391 176.144 176.600 -0.108 0.000 1.049 372 E CA -0.529 55.839 56.400 -0.054 0.000 0.876 372 E CB 1.464 31.127 29.700 -0.061 0.000 1.035 372 E HN 0.264 nan 8.360 nan 0.000 0.419 373 L N 3.974 125.141 121.223 -0.094 0.000 2.261 373 L HA 0.131 4.470 4.340 -0.002 0.000 0.289 373 L C 0.091 176.850 176.870 -0.184 0.000 1.059 373 L CA 0.019 54.742 54.840 -0.196 0.000 0.816 373 L CB 0.793 42.718 42.059 -0.223 0.000 1.191 373 L HN 0.460 nan 8.230 nan 0.000 0.431 374 E N 3.954 124.004 120.200 -0.250 0.000 2.414 374 E HA -0.007 4.342 4.350 -0.002 0.000 0.263 374 E C -0.127 176.177 176.600 -0.493 0.000 1.000 374 E CA 0.384 56.528 56.400 -0.426 0.000 0.914 374 E CB 0.125 29.514 29.700 -0.519 0.000 0.948 374 E HN 0.849 nan 8.360 nan 0.000 0.444 375 H N -0.131 118.767 119.070 -0.286 0.000 3.047 375 H HA -0.217 4.339 4.556 0.000 0.000 0.263 375 H C 0.212 175.381 175.328 -0.266 0.000 1.168 375 H CA 0.475 56.252 56.048 -0.451 0.000 1.152 375 H CB -1.470 27.599 29.762 -1.155 0.000 1.278 375 H HN 0.535 nan 8.280 nan 0.000 0.339 376 G N -0.488 108.258 108.800 -0.091 0.000 2.735 376 G HA2 0.760 4.719 3.960 -0.002 0.000 0.301 376 G HA3 0.760 4.719 3.960 -0.002 0.000 0.301 376 G C -0.941 173.955 174.900 -0.006 0.000 1.279 376 G CA -0.944 44.141 45.100 -0.025 0.000 1.019 376 G HN 0.092 nan 8.290 nan 0.000 0.497 377 L N -0.614 120.617 121.223 0.013 0.000 2.434 377 L HA 0.532 4.871 4.340 -0.002 0.000 0.260 377 L C -0.904 175.907 176.870 -0.098 0.000 0.983 377 L CA -0.658 54.166 54.840 -0.027 0.000 0.820 377 L CB 2.709 44.758 42.059 -0.017 0.000 1.361 377 L HN 0.318 nan 8.230 nan 0.000 0.410 378 I N 0.983 121.435 120.570 -0.196 0.000 2.378 378 I HA 0.384 4.553 4.170 -0.002 0.000 0.291 378 I C -0.488 175.436 176.117 -0.322 0.000 0.992 378 I CA -0.271 60.759 61.300 -0.450 0.000 1.154 378 I CB 1.999 39.605 38.000 -0.657 0.000 1.315 378 I HN 0.515 nan 8.210 nan 0.000 0.448 379 T N 6.227 120.576 114.554 -0.340 0.000 2.772 379 T HA 0.489 4.838 4.350 -0.002 0.000 0.288 379 T C -0.289 174.263 174.700 -0.247 0.000 0.994 379 T CA -0.327 61.672 62.100 -0.168 0.000 0.951 379 T CB 0.386 69.201 68.868 -0.088 0.000 0.933 379 T HN 0.080 nan 8.240 nan 0.000 0.447 380 F N 1.439 121.319 119.950 -0.117 0.000 2.382 380 F HA 0.307 4.834 4.527 -0.001 0.000 0.331 380 F C 1.362 177.136 175.800 -0.044 0.000 1.121 380 F CA -0.637 57.312 58.000 -0.087 0.000 1.183 380 F CB 0.719 39.681 39.000 -0.063 0.000 1.207 380 F HN 0.347 nan 8.300 nan 0.000 0.555 381 S N 2.177 117.974 115.700 0.162 0.000 2.414 381 S HA 0.274 4.743 4.470 -0.002 0.000 0.290 381 S C 0.059 174.717 174.600 0.096 0.000 1.160 381 S CA -0.308 57.950 58.200 0.096 0.000 1.069 381 S CB -0.373 62.873 63.200 0.077 0.000 1.012 381 S HN 0.832 nan 8.310 nan 0.000 0.510 382 T N 2.050 116.645 114.554 0.069 0.000 0.541 382 T HA -0.327 4.022 4.350 -0.002 0.000 0.774 382 T C 1.763 176.491 174.700 0.046 0.000 0.992 382 T CA 0.969 63.097 62.100 0.048 0.000 4.077 382 T CB -0.916 67.972 68.868 0.033 0.000 2.303 382 T HN 0.756 nan 8.240 nan 0.000 0.398 383 R N 1.019 121.531 120.500 0.018 0.000 2.055 383 R HA 0.201 4.540 4.340 -0.002 0.000 0.226 383 R C 2.786 179.062 176.300 -0.039 0.000 1.135 383 R CA 2.671 58.767 56.100 -0.006 0.000 0.959 383 R CB -2.275 28.020 30.300 -0.008 0.000 0.854 383 R HN 1.167 nan 8.270 nan 0.000 0.431 384 N N 1.203 119.883 118.700 -0.033 0.000 2.430 384 N HA -0.174 4.565 4.740 -0.002 0.000 0.186 384 N C 0.938 176.366 175.510 -0.136 0.000 1.032 384 N CA 1.013 54.026 53.050 -0.061 0.000 0.893 384 N CB -0.731 37.739 38.487 -0.029 0.000 0.957 384 N HN 0.802 nan 8.380 nan 0.000 0.442 385 N N -1.062 117.526 118.700 -0.187 0.000 2.754 385 N HA -0.122 4.617 4.740 -0.002 0.000 0.248 385 N C -1.052 174.285 175.510 -0.289 0.000 1.093 385 N CA 0.269 53.004 53.050 -0.525 0.000 0.699 385 N CB -1.431 36.553 38.487 -0.839 0.000 1.016 385 N HN 0.548 nan 8.380 nan 0.000 0.552 386 L N 0.610 121.830 121.223 -0.005 0.000 2.456 386 L HA 0.085 4.424 4.340 -0.002 0.000 0.272 386 L C 1.722 178.746 176.870 0.257 0.000 1.189 386 L CA 0.697 55.584 54.840 0.078 0.000 0.846 386 L CB 0.595 42.695 42.059 0.069 0.000 1.111 386 L HN 0.217 nan 8.230 nan 0.000 0.475 387 T N -3.193 111.501 114.554 0.233 0.000 3.339 387 T HA 0.165 4.514 4.350 -0.002 0.000 0.292 387 T C 0.281 175.025 174.700 0.073 0.000 1.012 387 T CA -0.294 62.043 62.100 0.395 0.000 0.937 387 T CB -0.113 69.038 68.868 0.473 0.000 1.164 387 T HN 0.668 nan 8.240 nan 0.000 0.509 388 T N -1.049 113.505 114.554 0.000 0.000 2.910 388 T HA 0.553 4.902 4.350 -0.002 0.000 0.279 388 T C -0.223 174.401 174.700 -0.127 0.000 0.989 388 T CA -0.923 61.123 62.100 -0.090 0.000 0.968 388 T CB 0.701 69.525 68.868 -0.073 0.000 1.135 388 T HN 0.172 nan 8.240 nan 0.000 0.562 389 Y N 1.857 121.988 120.300 -0.281 0.000 2.969 389 Y HA 0.017 4.566 4.550 -0.002 0.000 0.339 389 Y C 1.536 177.327 175.900 -0.183 0.000 1.272 389 Y CA 0.764 58.700 58.100 -0.273 0.000 1.577 389 Y CB -0.199 38.059 38.460 -0.336 0.000 1.234 389 Y HN 0.972 nan 8.280 nan 0.000 0.590 390 K N 0.985 120.992 120.400 -0.655 0.000 3.606 390 K HA -0.217 4.102 4.320 -0.002 0.000 0.289 390 K C 0.283 176.743 176.600 -0.232 0.000 1.221 390 K CA 1.127 57.067 56.287 -0.579 0.000 1.028 390 K CB -1.597 30.480 32.500 -0.706 0.000 1.299 390 K HN 0.764 nan 8.250 nan 0.000 0.454 391 S N 0.761 116.383 115.700 -0.130 0.000 2.632 391 S HA 0.432 4.901 4.470 -0.002 0.000 0.267 391 S C -0.044 174.649 174.600 0.155 0.000 1.276 391 S CA -0.651 57.564 58.200 0.025 0.000 0.998 391 S CB 1.984 65.237 63.200 0.089 0.000 0.953 391 S HN 0.202 nan 8.310 nan 0.000 0.547 392 E N 0.018 120.342 120.200 0.206 0.000 2.299 392 E HA 0.663 5.012 4.350 -0.002 0.000 0.265 392 E C -0.595 176.081 176.600 0.126 0.000 0.911 392 E CA -0.885 55.654 56.400 0.231 0.000 0.789 392 E CB 1.978 31.740 29.700 0.103 0.000 1.246 392 E HN 0.763 nan 8.360 nan 0.000 0.427 393 I N -2.842 117.700 120.570 -0.046 0.000 3.002 393 I HA 0.692 4.861 4.170 -0.002 0.000 0.310 393 I C -0.892 175.063 176.117 -0.270 0.000 1.087 393 I CA -0.939 60.116 61.300 -0.409 0.000 1.017 393 I CB 2.119 39.528 38.000 -0.985 0.000 1.226 393 I HN 0.126 nan 8.210 nan 0.000 0.443 394 K N 3.059 123.259 120.400 -0.333 0.000 2.463 394 K HA 0.494 4.813 4.320 -0.002 0.000 0.255 394 K C -1.720 174.718 176.600 -0.271 0.000 0.942 394 K CA -0.527 55.654 56.287 -0.176 0.000 0.814 394 K CB 1.079 33.533 32.500 -0.077 0.000 1.122 394 K HN 0.596 nan 8.250 nan 0.000 0.425 395 Y N 1.570 121.798 120.300 -0.120 0.000 2.336 395 Y HA 0.420 4.969 4.550 -0.001 0.000 0.331 395 Y C 1.117 176.970 175.900 -0.079 0.000 1.211 395 Y CA 0.608 58.617 58.100 -0.150 0.000 1.346 395 Y CB 1.704 40.054 38.460 -0.183 0.000 1.271 395 Y HN 0.659 nan 8.280 nan 0.000 0.538 396 S N 0.609 116.365 115.700 0.092 0.000 2.627 396 S HA 0.589 5.058 4.470 -0.002 0.000 0.283 396 S C -1.308 173.325 174.600 0.056 0.000 1.127 396 S CA -0.776 57.458 58.200 0.057 0.000 0.863 396 S CB 1.345 64.558 63.200 0.021 0.000 1.121 396 S HN 0.641 nan 8.310 nan 0.000 0.479 397 c N 1.529 120.162 118.600 0.054 0.000 2.365 397 c HA 0.476 5.044 4.570 -0.002 0.000 0.349 397 c C 0.254 174.395 174.090 0.084 0.000 1.191 397 c CA -0.766 55.602 56.329 0.066 0.000 2.114 397 c CB 0.728 43.296 42.510 0.096 0.000 2.367 397 c HN 0.814 nan 8.230 nan 0.000 0.530 398 Q N 1.780 121.647 119.800 0.111 0.000 2.276 398 Q HA 0.092 4.431 4.340 -0.002 0.000 0.267 398 Q C -0.038 176.057 176.000 0.160 0.000 1.135 398 Q CA 0.649 56.535 55.803 0.139 0.000 0.910 398 Q CB 0.329 29.176 28.738 0.182 0.000 1.271 398 Q HN 0.630 nan 8.270 nan 0.000 0.417 399 E N 3.734 123.970 120.200 0.060 0.000 2.343 399 E HA 0.046 4.395 4.350 -0.002 0.000 0.269 399 E C -1.479 175.061 176.600 -0.100 0.000 1.047 399 E CA -1.663 54.725 56.400 -0.021 0.000 0.874 399 E CB 0.751 30.427 29.700 -0.039 0.000 1.033 399 E HN 0.446 nan 8.360 nan 0.000 0.409 400 P HA -0.010 nan 4.420 nan 0.000 0.252 400 P C 0.226 177.298 177.300 -0.380 0.000 1.218 400 P CA 0.691 63.566 63.100 -0.376 0.000 0.807 400 P CB 0.234 31.616 31.700 -0.530 0.000 1.072 401 Y N -1.173 119.084 120.300 -0.072 0.000 2.529 401 Y HA 0.133 4.681 4.550 -0.003 0.000 0.290 401 Y C 0.331 175.890 175.900 -0.569 0.000 1.177 401 Y CA -0.001 57.930 58.100 -0.282 0.000 1.305 401 Y CB -0.183 38.092 38.460 -0.309 0.000 1.047 401 Y HN -0.116 nan 8.280 nan 0.000 0.522 402 Y N 0.228 120.549 120.300 0.036 0.000 2.534 402 Y HA 0.392 4.942 4.550 -0.001 0.000 0.345 402 Y C -0.525 175.374 175.900 -0.003 0.000 1.031 402 Y CA -2.042 56.062 58.100 0.006 0.000 1.022 402 Y CB 1.774 40.240 38.460 0.010 0.000 1.292 402 Y HN -0.237 nan 8.280 nan 0.000 0.459 403 K N 1.986 122.481 120.400 0.158 0.000 2.435 403 K HA 0.724 5.043 4.320 -0.002 0.000 0.251 403 K C -1.473 175.181 176.600 0.090 0.000 0.954 403 K CA -0.977 55.364 56.287 0.090 0.000 0.820 403 K CB 3.066 35.591 32.500 0.041 0.000 1.292 403 K HN 0.744 nan 8.250 nan 0.000 0.436 404 M N 2.833 122.470 119.600 0.063 0.000 2.274 404 M HA 0.254 4.733 4.480 -0.002 0.000 0.344 404 M C -0.926 175.397 176.300 0.039 0.000 1.161 404 M CA -0.892 54.438 55.300 0.050 0.000 1.126 404 M CB 0.898 33.525 32.600 0.046 0.000 1.522 404 M HN 0.661 nan 8.290 nan 0.000 0.461 405 L N 4.761 126.003 121.223 0.033 0.000 2.407 405 L HA 0.134 4.473 4.340 -0.002 0.000 0.282 405 L C -0.460 176.425 176.870 0.026 0.000 1.110 405 L CA 0.018 54.874 54.840 0.026 0.000 0.863 405 L CB -0.222 41.850 42.059 0.022 0.000 1.207 405 L HN 0.724 nan 8.230 nan 0.000 0.454 406 N N 3.392 122.107 118.700 0.024 0.000 2.399 406 N HA 0.063 4.802 4.740 -0.002 0.000 0.259 406 N C 1.316 176.835 175.510 0.016 0.000 1.160 406 N CA 0.526 53.588 53.050 0.021 0.000 0.946 406 N CB 0.491 38.988 38.487 0.017 0.000 1.156 406 N HN 0.722 nan 8.380 nan 0.000 0.489 407 N N 3.258 121.966 118.700 0.014 0.000 1.200 407 N HA -0.354 4.385 4.740 -0.002 0.000 0.113 407 N C 0.536 176.054 175.510 0.014 0.000 0.317 407 N CA 2.507 55.565 53.050 0.013 0.000 0.854 407 N CB -1.350 37.147 38.487 0.016 0.000 0.794 407 N HN 0.856 nan 8.380 nan 0.000 1.352 408 N N -2.875 115.839 118.700 0.024 0.000 2.525 408 N HA 0.497 5.236 4.740 -0.002 0.000 0.288 408 N C 0.919 176.451 175.510 0.037 0.000 1.242 408 N CA 0.251 53.315 53.050 0.023 0.000 0.905 408 N CB 1.505 40.011 38.487 0.031 0.000 1.258 408 N HN 0.549 nan 8.380 nan 0.000 0.551 409 T N -4.200 110.372 114.554 0.030 0.000 2.995 409 T HA 0.181 4.530 4.350 -0.002 0.000 0.269 409 T C 1.583 176.333 174.700 0.083 0.000 1.091 409 T CA 0.627 62.751 62.100 0.040 0.000 1.128 409 T CB -0.844 68.036 68.868 0.019 0.000 0.891 409 T HN 1.133 nan 8.240 nan 0.000 0.492 410 G N 1.399 110.287 108.800 0.146 0.000 2.176 410 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.253 410 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.253 410 G C 0.061 175.169 174.900 0.346 0.000 0.979 410 G CA 0.037 45.306 45.100 0.281 0.000 0.641 410 G HN 0.656 nan 8.290 nan 0.000 0.530 411 I N 1.137 121.822 120.570 0.192 0.000 2.337 411 I HA 0.400 4.569 4.170 -0.002 0.000 0.291 411 I C -0.189 176.016 176.117 0.148 0.000 1.046 411 I CA -0.721 60.668 61.300 0.148 0.000 1.324 411 I CB 0.436 38.467 38.000 0.052 0.000 1.409 411 I HN 0.008 nan 8.210 nan 0.000 0.494 412 Y N 4.178 124.526 120.300 0.080 0.000 2.335 412 Y HA 0.380 4.928 4.550 -0.002 0.000 0.338 412 Y C 0.537 176.617 175.900 0.301 0.000 0.977 412 Y CA -0.665 57.548 58.100 0.187 0.000 1.114 412 Y CB 2.066 40.656 38.460 0.217 0.000 1.182 412 Y HN 0.387 nan 8.280 nan 0.000 0.463 413 T N 2.775 117.546 114.554 0.362 0.000 2.829 413 T HA 0.289 4.638 4.350 -0.002 0.000 0.280 413 T C -0.810 173.956 174.700 0.109 0.000 0.999 413 T CA -0.574 61.678 62.100 0.254 0.000 0.983 413 T CB 0.440 69.348 68.868 0.067 0.000 0.968 413 T HN 0.848 nan 8.240 nan 0.000 0.446 414 c N 6.190 124.665 118.600 -0.207 0.000 2.555 414 c HA 0.643 5.212 4.570 -0.002 0.000 0.385 414 c C 1.100 175.046 174.090 -0.240 0.000 1.296 414 c CA -0.307 55.654 56.329 -0.613 0.000 1.757 414 c CB -1.919 40.005 42.510 -0.978 0.000 2.445 414 c HN 0.953 nan 8.230 nan 0.000 0.571 415 S N 5.011 120.625 115.700 -0.142 0.000 2.652 415 S HA 0.543 5.012 4.470 -0.002 0.000 0.270 415 S C 1.077 175.754 174.600 0.128 0.000 1.243 415 S CA -0.057 58.169 58.200 0.044 0.000 0.999 415 S CB 1.429 64.635 63.200 0.011 0.000 0.973 415 S HN 1.326 nan 8.310 nan 0.000 0.544 416 A N 0.580 123.496 122.820 0.159 0.000 2.070 416 A HA -0.046 4.273 4.320 -0.002 0.000 0.220 416 A C 2.011 179.493 177.584 -0.170 0.000 1.159 416 A CA 0.986 52.889 52.037 -0.223 0.000 0.656 416 A CB -0.625 18.210 19.000 -0.275 0.000 0.800 416 A HN 0.782 nan 8.150 nan 0.000 0.453 417 Q N -1.253 118.500 119.800 -0.080 0.000 2.365 417 Q HA 0.177 4.516 4.340 -0.002 0.000 0.203 417 Q C 1.054 177.009 176.000 -0.075 0.000 0.929 417 Q CA 0.656 56.417 55.803 -0.070 0.000 0.948 417 Q CB 0.058 28.776 28.738 -0.035 0.000 1.043 417 Q HN 0.940 nan 8.270 nan 0.000 0.505 418 G N 0.454 109.190 108.800 -0.107 0.000 2.147 418 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.244 418 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.244 418 G C 0.037 174.857 174.900 -0.133 0.000 1.005 418 G CA 0.318 45.336 45.100 -0.136 0.000 0.713 418 G HN 0.218 nan 8.290 nan 0.000 0.515 419 V N -0.602 119.247 119.914 -0.108 0.000 2.581 419 V HA 0.661 4.780 4.120 -0.002 0.000 0.303 419 V C 0.246 176.311 176.094 -0.049 0.000 1.041 419 V CA -1.122 61.159 62.300 -0.031 0.000 0.907 419 V CB 1.473 33.320 31.823 0.042 0.000 0.994 419 V HN 0.296 nan 8.190 nan 0.000 0.442 420 W N 4.989 126.356 121.300 0.112 0.000 2.356 420 W HA 0.575 5.234 4.660 -0.001 0.000 0.311 420 W C 0.049 176.710 176.519 0.237 0.000 1.328 420 W CA -0.220 57.229 57.345 0.173 0.000 1.251 420 W CB 0.609 30.184 29.460 0.193 0.000 1.280 420 W HN 0.241 nan 8.180 nan 0.000 0.524 421 M N 3.667 123.501 119.600 0.390 0.000 2.518 421 M HA 0.269 4.748 4.480 -0.002 0.000 0.300 421 M C -0.636 175.589 176.300 -0.126 0.000 1.175 421 M CA -0.886 54.502 55.300 0.147 0.000 0.890 421 M CB 2.056 34.694 32.600 0.063 0.000 1.710 421 M HN 0.417 nan 8.290 nan 0.000 0.453 422 N N 1.662 120.113 118.700 -0.416 0.000 2.314 422 N HA 0.241 4.980 4.740 -0.002 0.000 0.304 422 N C 0.634 175.986 175.510 -0.263 0.000 1.073 422 N CA -0.174 52.514 53.050 -0.604 0.000 0.822 422 N CB 2.372 40.137 38.487 -1.204 0.000 1.280 422 N HN 0.711 nan 8.380 nan 0.000 0.489 423 K N 0.957 121.250 120.400 -0.179 0.000 2.107 423 K HA -0.168 4.151 4.320 -0.002 0.000 0.211 423 K C 1.191 177.742 176.600 -0.080 0.000 1.049 423 K CA 1.730 57.960 56.287 -0.096 0.000 0.927 423 K CB -0.204 32.255 32.500 -0.068 0.000 0.714 423 K HN 0.242 nan 8.250 nan 0.000 0.452 424 V N 0.796 120.653 119.914 -0.094 0.000 2.521 424 V HA -0.004 4.115 4.120 -0.002 0.000 0.239 424 V C 2.129 178.195 176.094 -0.046 0.000 1.053 424 V CA 0.753 63.020 62.300 -0.055 0.000 1.073 424 V CB -0.120 31.679 31.823 -0.040 0.000 0.746 424 V HN 0.235 nan 8.190 nan 0.000 0.476 425 L N -0.314 120.871 121.223 -0.063 0.000 2.446 425 L HA 0.352 4.691 4.340 -0.002 0.000 0.219 425 L C 1.622 178.492 176.870 0.000 0.000 1.116 425 L CA 0.866 55.699 54.840 -0.012 0.000 0.844 425 L CB -0.540 41.544 42.059 0.041 0.000 0.970 425 L HN 0.564 nan 8.230 nan 0.000 0.457 426 G N 0.649 109.422 108.800 -0.045 0.000 2.561 426 G HA2 -0.425 3.534 3.960 -0.002 0.000 0.289 426 G HA3 -0.425 3.534 3.960 -0.002 0.000 0.289 426 G C 0.899 175.848 174.900 0.082 0.000 1.169 426 G CA 0.587 45.685 45.100 -0.002 0.000 0.980 426 G HN 0.256 nan 8.290 nan 0.000 0.550 427 R N 1.046 121.618 120.500 0.120 0.000 2.092 427 R HA 0.078 4.417 4.340 -0.002 0.000 0.231 427 R C 1.555 177.987 176.300 0.220 0.000 1.119 427 R CA 1.459 57.672 56.100 0.188 0.000 0.970 427 R CB -0.630 29.744 30.300 0.122 0.000 0.864 427 R HN 0.554 nan 8.270 nan 0.000 0.440 428 S N 0.927 116.716 115.700 0.148 0.000 2.563 428 S HA 0.071 4.540 4.470 -0.002 0.000 0.284 428 S C 0.202 174.890 174.600 0.146 0.000 1.331 428 S CA -0.162 58.099 58.200 0.102 0.000 1.047 428 S CB 0.684 63.920 63.200 0.059 0.000 0.859 428 S HN 0.171 nan 8.310 nan 0.000 0.514 429 L N 3.645 124.854 121.223 -0.024 0.000 2.399 429 L HA 0.444 4.782 4.340 -0.002 0.000 0.265 429 L C -1.627 175.148 176.870 -0.159 0.000 1.089 429 L CA -2.147 52.551 54.840 -0.236 0.000 0.802 429 L CB 0.267 42.066 42.059 -0.433 0.000 1.180 429 L HN 0.429 nan 8.230 nan 0.000 0.454 430 P HA 0.130 nan 4.420 nan 0.000 0.275 430 P C -0.863 176.357 177.300 -0.134 0.000 1.270 430 P CA -0.271 62.756 63.100 -0.122 0.000 0.791 430 P CB 0.496 32.132 31.700 -0.107 0.000 1.089 431 T N -0.015 114.503 114.554 -0.060 0.000 2.841 431 T HA 0.306 4.655 4.350 -0.002 0.000 0.285 431 T C -0.558 174.144 174.700 0.003 0.000 0.991 431 T CA -0.223 61.858 62.100 -0.033 0.000 0.966 431 T CB 0.310 69.176 68.868 -0.005 0.000 0.962 431 T HN 0.318 nan 8.240 nan 0.000 0.438 432 c N 4.638 123.248 118.600 0.017 0.000 2.325 432 c HA 0.571 5.140 4.570 -0.002 0.000 0.347 432 c C 0.332 174.513 174.090 0.152 0.000 1.263 432 c CA -0.839 55.532 56.329 0.071 0.000 1.806 432 c CB -1.229 41.285 42.510 0.007 0.000 2.405 432 c HN 0.720 nan 8.230 nan 0.000 0.537 433 L N 5.515 126.846 121.223 0.180 0.000 2.334 433 L HA 0.470 4.809 4.340 -0.002 0.000 0.273 433 L C -2.274 174.704 176.870 0.179 0.000 1.013 433 L CA -1.819 53.118 54.840 0.162 0.000 0.816 433 L CB 1.788 43.894 42.059 0.078 0.000 1.278 433 L HN 0.327 nan 8.230 nan 0.000 0.431 434 P HA 0.086 nan 4.420 nan 0.000 0.276 434 P C -0.738 176.483 177.300 -0.132 0.000 1.235 434 P CA -0.254 62.725 63.100 -0.203 0.000 0.772 434 P CB 0.802 32.386 31.700 -0.192 0.000 0.871 435 V N 4.254 124.070 119.914 -0.164 0.000 2.461 435 V HA 0.154 4.273 4.120 -0.002 0.000 0.275 435 V C 0.832 176.886 176.094 -0.065 0.000 1.047 435 V CA -0.124 62.126 62.300 -0.083 0.000 0.955 435 V CB 0.179 31.956 31.823 -0.075 0.000 0.988 435 V HN 0.800 nan 8.190 nan 0.000 0.471 436 C N 2.514 121.789 119.300 -0.043 0.000 2.399 436 C HA 0.900 5.358 4.460 -0.002 0.000 0.348 436 C C 1.314 176.293 174.990 -0.018 0.000 1.183 436 C CA -0.176 58.824 59.018 -0.031 0.000 2.023 436 C CB 0.478 28.201 27.740 -0.027 0.000 2.361 436 C HN 1.611 nan 8.230 nan 0.000 0.521 437 G N 1.299 110.094 108.800 -0.009 0.000 2.249 437 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.273 437 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.273 437 G C -0.400 174.499 174.900 -0.002 0.000 1.036 437 G CA 0.560 45.658 45.100 -0.003 0.000 0.824 437 G HN 1.042 nan 8.290 nan 0.000 0.504 438 L N 0.732 121.956 121.223 0.002 0.000 2.433 438 L HA 0.331 4.669 4.340 -0.002 0.000 0.256 438 L C -2.012 174.863 176.870 0.008 0.000 1.063 438 L CA -1.896 52.939 54.840 -0.007 0.000 0.922 438 L CB 1.573 43.614 42.059 -0.031 0.000 1.238 438 L HN -0.054 nan 8.230 nan 0.000 0.466 439 P HA 0.219 nan 4.420 nan 0.000 0.274 439 P C 0.063 177.348 177.300 -0.025 0.000 1.237 439 P CA -0.501 62.621 63.100 0.036 0.000 0.793 439 P CB 1.157 32.896 31.700 0.065 0.000 0.977 440 K N 0.401 120.742 120.400 -0.098 0.000 2.354 440 K HA 0.213 4.532 4.320 -0.002 0.000 0.194 440 K C 0.019 176.298 176.600 -0.535 0.000 1.038 440 K CA 0.350 56.432 56.287 -0.340 0.000 1.052 440 K CB 0.114 32.334 32.500 -0.467 0.000 0.861 440 K HN 0.411 nan 8.250 nan 0.000 0.535 441 F N 1.574 121.535 119.950 0.019 0.000 2.458 441 F HA 0.196 4.720 4.527 -0.004 0.000 0.336 441 F C 0.920 176.724 175.800 0.007 0.000 1.114 441 F CA -1.124 56.884 58.000 0.012 0.000 0.987 441 F CB 1.405 40.412 39.000 0.011 0.000 1.130 441 F HN -0.200 nan 8.300 nan 0.000 0.458 442 S N 3.454 119.251 115.700 0.163 0.000 2.617 442 S HA 0.673 5.142 4.470 -0.002 0.000 0.269 442 S C -0.406 174.247 174.600 0.087 0.000 1.292 442 S CA -1.000 57.254 58.200 0.090 0.000 1.010 442 S CB 1.095 64.328 63.200 0.056 0.000 0.944 442 S HN 0.757 nan 8.310 nan 0.000 0.536 443 R N 0.788 121.321 120.500 0.055 0.000 2.534 443 R HA 0.551 4.890 4.340 -0.002 0.000 0.301 443 R C -0.582 175.735 176.300 0.028 0.000 0.961 443 R CA -0.995 55.130 56.100 0.041 0.000 0.871 443 R CB 1.393 31.714 30.300 0.035 0.000 1.170 443 R HN 0.699 nan 8.270 nan 0.000 0.446 444 K N 0.000 120.414 120.400 0.023 0.000 2.780 444 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 444 K CA 0.000 56.297 56.287 0.017 0.000 0.838 444 K CB 0.000 32.509 32.500 0.014 0.000 1.064 444 K HN 0.000 nan 8.250 nan 0.000 0.543