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 2rb4_1_A DATA FIRST_RESID 307 DATA SEQUENCE LTLNNIRQYY VLCEHRKDKY QALCNIYGSI TIGQAIIFCQ TRRNAKWLTV DATA SEQUENCE EMIQDGHQVS LLSGELTVEQ RASIIQRFRD GKEKVLITTN VCARGIDVKQ DATA SEQUENCE VTIVVNFDLP VXXGEEPDYE TYLHRIGRTX XXXKKGLAFN MIEVDELPSL DATA SEQUENCE MKIQDHFNSS IKQLNAEDMD 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 307 L HA 0.000 nan 4.340 nan 0.000 0.249 307 L C 0.000 176.859 176.870 -0.018 0.000 1.165 307 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 307 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 308 T N 1.221 115.760 114.554 -0.025 0.000 3.042 308 T HA 0.593 4.939 4.350 -0.007 0.000 0.356 308 T C -0.594 174.091 174.700 -0.024 0.000 1.233 308 T CA -0.179 61.895 62.100 -0.044 0.000 1.038 308 T CB -0.109 68.703 68.868 -0.093 0.000 1.089 308 T HN 0.113 nan 8.240 nan 0.000 0.531 309 L N 4.024 125.233 121.223 -0.024 0.000 2.464 309 L HA 0.730 5.065 4.340 -0.007 0.000 0.264 309 L C -0.155 176.687 176.870 -0.046 0.000 1.062 309 L CA -0.691 54.141 54.840 -0.014 0.000 0.935 309 L CB 1.570 43.627 42.059 -0.003 0.000 1.603 309 L HN 0.408 nan 8.230 nan 0.000 0.528 310 N N 1.465 120.139 118.700 -0.044 0.000 2.918 310 N HA 0.278 5.013 4.740 -0.007 0.000 0.270 310 N C -1.237 174.243 175.510 -0.050 0.000 1.536 310 N CA -0.178 52.826 53.050 -0.076 0.000 0.877 310 N CB -0.151 38.269 38.487 -0.110 0.000 1.190 310 N HN 0.388 nan 8.380 nan 0.000 0.492 311 N N 1.417 120.092 118.700 -0.042 0.000 3.170 311 N HA 0.292 5.028 4.740 -0.007 0.000 0.305 311 N C -0.350 175.138 175.510 -0.037 0.000 1.499 311 N CA -0.174 52.856 53.050 -0.033 0.000 1.110 311 N CB 0.822 39.296 38.487 -0.022 0.000 1.390 311 N HN 0.545 nan 8.380 nan 0.000 0.508 312 I N -2.161 118.378 120.570 -0.052 0.000 2.894 312 I HA 0.503 4.669 4.170 -0.007 0.000 0.302 312 I C -1.167 174.899 176.117 -0.085 0.000 1.188 312 I CA -1.069 60.197 61.300 -0.056 0.000 1.014 312 I CB 2.145 40.108 38.000 -0.062 0.000 1.242 312 I HN -0.093 nan 8.210 nan 0.000 0.430 313 R N 5.051 125.498 120.500 -0.087 0.000 2.248 313 R HA 0.360 4.696 4.340 -0.007 0.000 0.328 313 R C -0.914 175.204 176.300 -0.302 0.000 1.067 313 R CA -0.353 55.636 56.100 -0.185 0.000 0.924 313 R CB 0.806 31.064 30.300 -0.069 0.000 1.013 313 R HN 0.588 nan 8.270 nan 0.000 0.454 314 Q N 2.395 121.939 119.800 -0.428 0.000 2.274 314 Q HA 0.421 4.757 4.340 -0.007 0.000 0.260 314 Q C -1.177 174.493 176.000 -0.550 0.000 0.974 314 Q CA -0.556 55.054 55.803 -0.322 0.000 0.876 314 Q CB 1.910 30.592 28.738 -0.093 0.000 1.297 314 Q HN 0.469 nan 8.270 nan 0.000 0.446 315 Y N 0.287 120.535 120.300 -0.087 0.000 2.588 315 Y HA 0.458 5.004 4.550 -0.007 0.000 0.343 315 Y C -0.985 175.029 175.900 0.189 0.000 1.065 315 Y CA -1.168 56.924 58.100 -0.014 0.000 1.038 315 Y CB 1.545 39.921 38.460 -0.140 0.000 1.297 315 Y HN 0.601 nan 8.280 nan 0.000 0.467 316 Y N -1.305 119.149 120.300 0.256 0.000 2.570 316 Y HA 0.907 5.453 4.550 -0.008 0.000 0.345 316 Y C -1.788 174.242 175.900 0.217 0.000 1.014 316 Y CA -1.735 56.500 58.100 0.225 0.000 1.063 316 Y CB 1.084 39.631 38.460 0.145 0.000 1.272 316 Y HN 0.303 nan 8.280 nan 0.000 0.477 317 V N 4.169 124.250 119.914 0.278 0.000 2.540 317 V HA 0.328 4.444 4.120 -0.007 0.000 0.302 317 V C -0.251 175.975 176.094 0.220 0.000 1.035 317 V CA -1.000 61.391 62.300 0.151 0.000 0.873 317 V CB 1.690 33.586 31.823 0.122 0.000 0.992 317 V HN 0.782 nan 8.190 nan 0.000 0.428 318 L N 4.278 125.611 121.223 0.183 0.000 2.361 318 L HA 0.364 4.700 4.340 -0.007 0.000 0.278 318 L C -0.547 176.380 176.870 0.096 0.000 1.113 318 L CA 0.114 55.054 54.840 0.167 0.000 0.849 318 L CB 0.457 42.611 42.059 0.158 0.000 1.155 318 L HN 0.656 nan 8.230 nan 0.000 0.452 319 C N 2.875 122.220 119.300 0.075 0.000 2.431 319 C HA 0.210 4.665 4.460 -0.007 0.000 0.321 319 C C 1.432 176.449 174.990 0.046 0.000 1.202 319 C CA -0.844 58.203 59.018 0.048 0.000 1.398 319 C CB 1.482 29.232 27.740 0.017 0.000 2.047 319 C HN 0.868 nan 8.230 nan 0.000 0.465 320 E N 0.515 120.749 120.200 0.057 0.000 2.017 320 E HA -0.154 4.191 4.350 -0.007 0.000 0.193 320 E C 0.420 177.085 176.600 0.109 0.000 0.997 320 E CA 1.671 58.110 56.400 0.065 0.000 0.804 320 E CB 0.079 29.816 29.700 0.061 0.000 0.757 320 E HN 0.750 nan 8.360 nan 0.000 0.448 321 H N -1.934 117.121 119.070 -0.025 0.000 2.943 321 H HA 0.214 4.766 4.556 -0.006 0.000 0.323 321 H C 0.588 175.876 175.328 -0.066 0.000 1.296 321 H CA -0.624 55.387 56.048 -0.061 0.000 1.155 321 H CB 0.882 30.607 29.762 -0.062 0.000 1.882 321 H HN -0.136 nan 8.280 nan 0.000 0.553 322 R N 0.747 120.807 120.500 -0.733 0.000 2.127 322 R HA -0.102 4.234 4.340 -0.007 0.000 0.238 322 R C 1.093 177.369 176.300 -0.040 0.000 1.134 322 R CA 1.367 57.177 56.100 -0.484 0.000 0.975 322 R CB -0.202 29.601 30.300 -0.828 0.000 0.865 322 R HN 0.329 nan 8.270 nan 0.000 0.447 323 K N 1.594 121.957 120.400 -0.062 0.000 2.074 323 K HA -0.177 4.138 4.320 -0.007 0.000 0.209 323 K C 1.398 178.144 176.600 0.243 0.000 1.048 323 K CA 2.146 58.580 56.287 0.246 0.000 0.926 323 K CB -0.405 32.201 32.500 0.176 0.000 0.713 323 K HN 0.384 nan 8.250 nan 0.000 0.444 324 D N 0.734 121.215 120.400 0.136 0.000 2.183 324 D HA -0.049 4.587 4.640 -0.007 0.000 0.203 324 D C 1.859 178.224 176.300 0.109 0.000 0.969 324 D CA 0.877 54.941 54.000 0.106 0.000 0.842 324 D CB 0.023 40.866 40.800 0.073 0.000 0.957 324 D HN 0.214 nan 8.370 nan 0.000 0.484 325 K N -0.259 120.204 120.400 0.105 0.000 2.032 325 K HA -0.188 4.127 4.320 -0.007 0.000 0.209 325 K C 1.989 178.776 176.600 0.310 0.000 1.048 325 K CA 0.978 57.321 56.287 0.094 0.000 0.927 325 K CB -0.270 32.096 32.500 -0.222 0.000 0.712 325 K HN 0.172 nan 8.250 nan 0.000 0.441 326 Y N 2.077 122.581 120.300 0.341 0.000 2.200 326 Y HA -0.258 4.286 4.550 -0.011 0.000 0.290 326 Y C 2.475 178.440 175.900 0.108 0.000 1.137 326 Y CA 1.607 59.862 58.100 0.257 0.000 1.163 326 Y CB -0.400 38.192 38.460 0.220 0.000 0.988 326 Y HN 0.065 nan 8.280 nan 0.000 0.518 327 Q N 0.564 120.359 119.800 -0.008 0.000 2.096 327 Q HA -0.169 4.167 4.340 -0.007 0.000 0.204 327 Q C 2.315 178.239 176.000 -0.127 0.000 0.982 327 Q CA 2.265 57.993 55.803 -0.125 0.000 0.850 327 Q CB -0.738 28.002 28.738 0.003 0.000 0.901 327 Q HN 0.524 nan 8.270 nan 0.000 0.422 328 A N 0.027 122.823 122.820 -0.040 0.000 1.873 328 A HA -0.124 4.192 4.320 -0.007 0.000 0.215 328 A C 2.015 179.555 177.584 -0.074 0.000 1.186 328 A CA 1.419 53.433 52.037 -0.038 0.000 0.616 328 A CB -0.986 18.019 19.000 0.009 0.000 0.823 328 A HN 0.481 nan 8.150 nan 0.000 0.442 329 L N 0.018 121.220 121.223 -0.036 0.000 2.081 329 L HA -0.213 4.122 4.340 -0.007 0.000 0.212 329 L C 2.379 179.230 176.870 -0.032 0.000 1.080 329 L CA 2.171 57.008 54.840 -0.005 0.000 0.754 329 L CB -0.937 41.210 42.059 0.146 0.000 0.893 329 L HN 0.472 nan 8.230 nan 0.000 0.433 330 C N -0.164 118.981 119.300 -0.259 0.000 2.440 330 C HA -0.086 4.370 4.460 -0.007 0.000 0.278 330 C C 2.511 177.463 174.990 -0.064 0.000 1.295 330 C CA 0.852 59.722 59.018 -0.246 0.000 1.738 330 C CB -1.422 26.054 27.740 -0.440 0.000 1.987 330 C HN 0.639 nan 8.230 nan 0.000 0.492 331 N N 1.039 119.688 118.700 -0.084 0.000 2.244 331 N HA 0.003 4.739 4.740 -0.007 0.000 0.183 331 N C 1.474 176.952 175.510 -0.054 0.000 1.016 331 N CA 1.066 54.082 53.050 -0.057 0.000 0.866 331 N CB -0.403 38.046 38.487 -0.063 0.000 0.980 331 N HN 0.484 nan 8.380 nan 0.000 0.430 332 I N -0.106 120.409 120.570 -0.093 0.000 2.179 332 I HA -0.298 3.868 4.170 -0.007 0.000 0.242 332 I C 1.725 177.784 176.117 -0.096 0.000 1.088 332 I CA 1.138 62.333 61.300 -0.175 0.000 1.357 332 I CB -0.285 37.467 38.000 -0.413 0.000 1.051 332 I HN 0.076 nan 8.210 nan 0.000 0.409 333 Y N 0.541 120.781 120.300 -0.100 0.000 2.256 333 Y HA -0.174 4.368 4.550 -0.014 0.000 0.288 333 Y C 2.329 178.201 175.900 -0.046 0.000 1.155 333 Y CA 1.373 59.448 58.100 -0.042 0.000 1.203 333 Y CB -0.455 38.023 38.460 0.030 0.000 0.980 333 Y HN 0.146 nan 8.280 nan 0.000 0.530 334 G N -2.474 106.383 108.800 0.094 0.000 3.383 334 G HA2 0.103 4.059 3.960 -0.007 0.000 0.251 334 G HA3 0.103 4.059 3.960 -0.007 0.000 0.251 334 G C 1.114 176.014 174.900 -0.001 0.000 1.203 334 G CA 0.597 45.718 45.100 0.036 0.000 0.852 334 G HN 0.278 nan 8.290 nan 0.000 0.531 335 S N -0.691 114.997 115.700 -0.020 0.000 2.818 335 S HA 0.342 4.807 4.470 -0.007 0.000 0.251 335 S C 0.220 174.798 174.600 -0.037 0.000 1.083 335 S CA 0.128 58.308 58.200 -0.033 0.000 0.871 335 S CB 0.239 63.411 63.200 -0.047 0.000 0.831 335 S HN 0.354 nan 8.310 nan 0.000 0.470 336 I N -0.090 120.447 120.570 -0.056 0.000 2.994 336 I HA 0.502 4.667 4.170 -0.007 0.000 0.306 336 I C -0.451 175.620 176.117 -0.076 0.000 1.195 336 I CA -0.824 60.445 61.300 -0.052 0.000 1.001 336 I CB 1.006 38.987 38.000 -0.032 0.000 1.244 336 I HN -0.267 nan 8.210 nan 0.000 0.437 337 T N 3.928 118.450 114.554 -0.053 0.000 2.871 337 T HA 0.204 4.549 4.350 -0.007 0.000 0.296 337 T C 1.038 175.688 174.700 -0.083 0.000 0.998 337 T CA 0.101 62.166 62.100 -0.057 0.000 1.162 337 T CB 0.338 69.185 68.868 -0.035 0.000 0.947 337 T HN 0.377 nan 8.240 nan 0.000 0.536 338 I N 1.740 122.243 120.570 -0.112 0.000 2.956 338 I HA 0.300 4.466 4.170 -0.007 0.000 0.233 338 I C 2.062 178.140 176.117 -0.065 0.000 1.054 338 I CA 1.602 62.821 61.300 -0.136 0.000 1.456 338 I CB -1.563 36.271 38.000 -0.277 0.000 1.297 338 I HN 0.937 nan 8.210 nan 0.000 0.448 339 G N 0.668 109.439 108.800 -0.047 0.000 2.833 339 G HA2 -0.212 3.744 3.960 -0.007 0.000 0.260 339 G HA3 -0.212 3.744 3.960 -0.007 0.000 0.260 339 G C 0.070 174.958 174.900 -0.021 0.000 1.412 339 G CA -0.210 44.868 45.100 -0.036 0.000 0.986 339 G HN 0.415 nan 8.290 nan 0.000 0.556 340 Q N 0.630 120.419 119.800 -0.018 0.000 2.306 340 Q HA 0.677 5.013 4.340 -0.007 0.000 0.265 340 Q C -0.296 175.778 176.000 0.123 0.000 1.022 340 Q CA -0.197 55.623 55.803 0.028 0.000 0.853 340 Q CB 2.128 30.789 28.738 -0.129 0.000 1.327 340 Q HN 1.376 nan 8.270 nan 0.000 0.449 341 A N 2.412 125.375 122.820 0.237 0.000 2.455 341 A HA 0.655 4.970 4.320 -0.007 0.000 0.300 341 A C -1.084 176.630 177.584 0.217 0.000 1.040 341 A CA -0.622 51.548 52.037 0.221 0.000 0.697 341 A CB 0.929 20.034 19.000 0.175 0.000 1.265 341 A HN 0.693 nan 8.150 nan 0.000 0.407 342 I N 2.218 122.862 120.570 0.122 0.000 2.392 342 I HA 0.439 4.605 4.170 -0.007 0.000 0.295 342 I C -0.632 175.413 176.117 -0.119 0.000 0.985 342 I CA -0.328 60.892 61.300 -0.133 0.000 1.221 342 I CB 1.472 39.327 38.000 -0.240 0.000 1.366 342 I HN 0.461 nan 8.210 nan 0.000 0.467 343 I N 5.962 126.378 120.570 -0.257 0.000 2.410 343 I HA 0.337 4.503 4.170 -0.007 0.000 0.286 343 I C -0.947 175.057 176.117 -0.190 0.000 1.009 343 I CA -0.358 60.893 61.300 -0.081 0.000 1.111 343 I CB 1.206 39.204 38.000 -0.004 0.000 1.262 343 I HN 0.335 nan 8.210 nan 0.000 0.443 344 F N 4.817 124.833 119.950 0.111 0.000 2.408 344 F HA 0.471 4.997 4.527 -0.002 0.000 0.344 344 F C 0.354 176.253 175.800 0.166 0.000 1.112 344 F CA -0.414 57.646 58.000 0.099 0.000 1.096 344 F CB 1.182 40.234 39.000 0.087 0.000 1.129 344 F HN 0.361 nan 8.300 nan 0.000 0.486 345 C N 2.079 121.550 119.300 0.285 0.000 2.562 345 C HA 0.317 4.773 4.460 -0.007 0.000 0.332 345 C C 1.421 176.539 174.990 0.213 0.000 1.201 345 C CA -0.566 58.618 59.018 0.276 0.000 1.803 345 C CB 1.780 29.630 27.740 0.184 0.000 2.328 345 C HN 0.866 nan 8.230 nan 0.000 0.500 346 Q N 0.701 120.615 119.800 0.190 0.000 2.212 346 Q HA 0.054 4.390 4.340 -0.007 0.000 0.199 346 Q C 0.913 176.971 176.000 0.096 0.000 0.950 346 Q CA 1.138 57.017 55.803 0.126 0.000 0.863 346 Q CB 0.187 28.986 28.738 0.101 0.000 0.944 346 Q HN 0.984 nan 8.270 nan 0.000 0.465 347 T N -3.663 110.951 114.554 0.101 0.000 2.907 347 T HA 0.529 4.875 4.350 -0.007 0.000 0.292 347 T C 0.350 175.087 174.700 0.062 0.000 1.043 347 T CA -0.871 61.271 62.100 0.070 0.000 1.003 347 T CB 1.677 70.581 68.868 0.060 0.000 1.084 347 T HN -0.116 nan 8.240 nan 0.000 0.483 348 R N 0.571 121.097 120.500 0.043 0.000 2.094 348 R HA -0.081 4.254 4.340 -0.007 0.000 0.239 348 R C 2.635 178.958 176.300 0.039 0.000 1.137 348 R CA 2.114 58.232 56.100 0.030 0.000 0.943 348 R CB -0.625 29.687 30.300 0.021 0.000 0.850 348 R HN 0.806 nan 8.270 nan 0.000 0.433 349 R N 0.589 121.116 120.500 0.044 0.000 2.083 349 R HA -0.122 4.214 4.340 -0.007 0.000 0.237 349 R C 1.614 177.967 176.300 0.089 0.000 1.137 349 R CA 2.087 58.220 56.100 0.055 0.000 0.951 349 R CB -0.476 29.846 30.300 0.037 0.000 0.851 349 R HN 0.181 nan 8.270 nan 0.000 0.434 350 N N 0.193 118.947 118.700 0.091 0.000 2.216 350 N HA -0.049 4.686 4.740 -0.007 0.000 0.183 350 N C 1.508 177.090 175.510 0.121 0.000 1.017 350 N CA 1.552 54.688 53.050 0.143 0.000 0.861 350 N CB -0.379 38.225 38.487 0.196 0.000 0.986 350 N HN 0.428 nan 8.380 nan 0.000 0.428 351 A N 1.100 123.948 122.820 0.046 0.000 1.877 351 A HA -0.122 4.194 4.320 -0.007 0.000 0.216 351 A C 2.171 179.720 177.584 -0.057 0.000 1.186 351 A CA 1.310 53.322 52.037 -0.042 0.000 0.620 351 A CB -0.414 18.568 19.000 -0.030 0.000 0.822 351 A HN 0.196 nan 8.150 nan 0.000 0.443 352 K N -1.768 118.631 120.400 -0.003 0.000 2.063 352 K HA -0.231 4.084 4.320 -0.007 0.000 0.208 352 K C 1.803 178.391 176.600 -0.020 0.000 1.048 352 K CA 1.768 58.046 56.287 -0.015 0.000 0.928 352 K CB -0.304 32.208 32.500 0.019 0.000 0.713 352 K HN 0.714 nan 8.250 nan 0.000 0.442 353 W N 1.243 122.458 121.300 -0.141 0.000 2.355 353 W HA -0.236 4.424 4.660 -0.001 0.000 0.309 353 W C 1.708 178.069 176.519 -0.263 0.000 1.206 353 W CA 1.164 58.412 57.345 -0.161 0.000 1.284 353 W CB -0.423 28.969 29.460 -0.112 0.000 1.145 353 W HN 0.072 nan 8.180 nan 0.000 0.502 354 L N 0.799 121.847 121.223 -0.291 0.000 2.131 354 L HA -0.125 4.211 4.340 -0.007 0.000 0.210 354 L C 2.239 178.730 176.870 -0.631 0.000 1.092 354 L CA 2.595 57.034 54.840 -0.669 0.000 0.759 354 L CB -1.252 40.444 42.059 -0.605 0.000 0.903 354 L HN -0.045 nan 8.230 nan 0.000 0.435 355 T N -1.013 113.294 114.554 -0.412 0.000 2.614 355 T HA -0.188 4.158 4.350 -0.007 0.000 0.263 355 T C 1.937 176.417 174.700 -0.367 0.000 1.055 355 T CA 1.985 63.892 62.100 -0.321 0.000 1.162 355 T CB -0.502 68.243 68.868 -0.204 0.000 0.863 355 T HN 0.181 nan 8.240 nan 0.000 0.414 356 V N 2.005 121.702 119.914 -0.362 0.000 2.277 356 V HA -0.231 3.884 4.120 -0.007 0.000 0.253 356 V C 2.727 178.526 176.094 -0.491 0.000 1.067 356 V CA 1.827 63.912 62.300 -0.359 0.000 1.047 356 V CB -0.662 30.970 31.823 -0.318 0.000 0.649 356 V HN 0.441 nan 8.190 nan 0.000 0.447 357 E N -0.395 119.327 120.200 -0.797 0.000 2.070 357 E HA -0.237 4.109 4.350 -0.007 0.000 0.197 357 E C 2.164 178.321 176.600 -0.738 0.000 1.004 357 E CA 1.827 57.639 56.400 -0.981 0.000 0.805 357 E CB -0.340 28.317 29.700 -1.738 0.000 0.744 357 E HN 0.602 nan 8.360 nan 0.000 0.451 358 M N -0.160 119.032 119.600 -0.680 0.000 2.349 358 M HA -0.055 4.421 4.480 -0.007 0.000 0.266 358 M C 2.102 178.250 176.300 -0.253 0.000 1.076 358 M CA 0.580 55.581 55.300 -0.499 0.000 1.126 358 M CB 0.003 32.288 32.600 -0.525 0.000 1.392 358 M HN 0.033 nan 8.290 nan 0.000 0.440 359 I N 0.509 120.944 120.570 -0.225 0.000 2.286 359 I HA -0.240 3.925 4.170 -0.007 0.000 0.248 359 I C 2.020 178.076 176.117 -0.101 0.000 1.115 359 I CA 1.626 62.851 61.300 -0.126 0.000 1.392 359 I CB -1.109 36.813 38.000 -0.131 0.000 1.065 359 I HN 0.433 nan 8.210 nan 0.000 0.418 360 Q N -0.151 119.561 119.800 -0.147 0.000 2.482 360 Q HA -0.113 4.223 4.340 -0.007 0.000 0.209 360 Q C 0.376 176.344 176.000 -0.054 0.000 0.961 360 Q CA 0.595 56.334 55.803 -0.106 0.000 0.945 360 Q CB 0.219 28.871 28.738 -0.143 0.000 1.012 360 Q HN 0.413 nan 8.270 nan 0.000 0.515 361 D N -1.669 118.711 120.400 -0.033 0.000 2.535 361 D HA 0.165 4.801 4.640 -0.007 0.000 0.229 361 D C 0.797 177.188 176.300 0.152 0.000 1.238 361 D CA 0.483 54.517 54.000 0.057 0.000 0.824 361 D CB 1.201 42.048 40.800 0.077 0.000 1.045 361 D HN 0.276 nan 8.370 nan 0.000 0.500 362 G N 0.733 109.586 108.800 0.088 0.000 2.241 362 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.244 362 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.244 362 G C 0.421 175.359 174.900 0.063 0.000 0.998 362 G CA -0.218 44.916 45.100 0.057 0.000 0.621 362 G HN 0.491 nan 8.290 nan 0.000 0.519 363 H N 1.986 121.006 119.070 -0.083 0.000 3.001 363 H HA 0.230 4.783 4.556 -0.005 0.000 0.334 363 H C 0.931 176.229 175.328 -0.050 0.000 1.034 363 H CA 0.849 56.852 56.048 -0.074 0.000 1.420 363 H CB 0.404 30.084 29.762 -0.135 0.000 1.405 363 H HN 0.672 nan 8.280 nan 0.000 0.593 364 Q N 1.855 121.702 119.800 0.078 0.000 2.406 364 Q HA 0.408 4.744 4.340 -0.007 0.000 0.242 364 Q C -0.971 175.070 176.000 0.068 0.000 1.036 364 Q CA -0.607 55.226 55.803 0.051 0.000 0.904 364 Q CB 0.653 29.411 28.738 0.033 0.000 1.244 364 Q HN 0.238 nan 8.270 nan 0.000 0.478 365 V N 1.598 121.531 119.914 0.031 0.000 2.581 365 V HA 0.610 4.725 4.120 -0.007 0.000 0.303 365 V C 0.076 176.163 176.094 -0.011 0.000 1.041 365 V CA -0.789 61.516 62.300 0.007 0.000 0.907 365 V CB 1.458 33.246 31.823 -0.057 0.000 0.994 365 V HN 0.883 nan 8.190 nan 0.000 0.442 366 S N 3.862 119.553 115.700 -0.015 0.000 2.568 366 S HA 0.873 5.339 4.470 -0.007 0.000 0.302 366 S C -0.964 173.580 174.600 -0.094 0.000 1.082 366 S CA -0.773 57.403 58.200 -0.039 0.000 1.009 366 S CB 2.030 65.227 63.200 -0.005 0.000 1.069 366 S HN 0.891 nan 8.310 nan 0.000 0.500 367 L N 2.003 123.172 121.223 -0.091 0.000 2.349 367 L HA 0.600 4.936 4.340 -0.007 0.000 0.278 367 L C -1.434 175.379 176.870 -0.096 0.000 0.996 367 L CA -0.696 54.080 54.840 -0.107 0.000 0.825 367 L CB 1.247 43.251 42.059 -0.093 0.000 1.243 367 L HN 0.849 nan 8.230 nan 0.000 0.412 368 L N 5.501 126.653 121.223 -0.118 0.000 2.353 368 L HA 0.421 4.757 4.340 -0.007 0.000 0.269 368 L C 0.378 177.212 176.870 -0.059 0.000 1.085 368 L CA -0.163 54.624 54.840 -0.089 0.000 0.938 368 L CB 0.677 42.668 42.059 -0.113 0.000 1.312 368 L HN 0.943 nan 8.230 nan 0.000 0.429 369 S N 0.940 116.616 115.700 -0.040 0.000 2.690 369 S HA 0.453 4.919 4.470 -0.007 0.000 0.285 369 S C 1.082 175.676 174.600 -0.009 0.000 1.135 369 S CA 0.045 58.233 58.200 -0.020 0.000 1.020 369 S CB 1.568 64.757 63.200 -0.019 0.000 1.159 369 S HN 0.473 nan 8.310 nan 0.000 0.534 370 G N -0.809 107.991 108.800 -0.000 0.000 2.939 370 G HA2 0.154 4.110 3.960 -0.007 0.000 0.210 370 G HA3 0.154 4.110 3.960 -0.007 0.000 0.210 370 G C 0.838 175.739 174.900 0.001 0.000 1.160 370 G CA -0.198 44.904 45.100 0.003 0.000 0.770 370 G HN 0.783 nan 8.290 nan 0.000 0.543 371 E N -0.119 120.080 120.200 -0.002 0.000 2.478 371 E HA 0.072 4.417 4.350 -0.007 0.000 0.198 371 E C 0.330 176.928 176.600 -0.004 0.000 1.046 371 E CA -0.119 56.279 56.400 -0.003 0.000 0.870 371 E CB 0.075 29.773 29.700 -0.004 0.000 0.818 371 E HN 0.377 nan 8.360 nan 0.000 0.527 372 L N 1.498 122.718 121.223 -0.005 0.000 2.395 372 L HA 0.121 4.456 4.340 -0.007 0.000 0.269 372 L C 0.963 177.831 176.870 -0.002 0.000 1.133 372 L CA -0.585 54.252 54.840 -0.006 0.000 0.812 372 L CB 0.817 42.870 42.059 -0.010 0.000 1.125 372 L HN -0.019 nan 8.230 nan 0.000 0.452 373 T N -1.174 113.379 114.554 -0.001 0.000 2.849 373 T HA 0.182 4.528 4.350 -0.007 0.000 0.284 373 T C 1.265 175.966 174.700 0.003 0.000 1.004 373 T CA -0.823 61.278 62.100 0.001 0.000 1.021 373 T CB 1.338 70.207 68.868 0.001 0.000 1.013 373 T HN 0.256 nan 8.240 nan 0.000 0.527 374 V N 1.873 121.790 119.914 0.005 0.000 2.324 374 V HA -0.169 3.947 4.120 -0.007 0.000 0.250 374 V C 2.687 178.785 176.094 0.007 0.000 1.060 374 V CA 2.363 64.667 62.300 0.007 0.000 1.042 374 V CB -1.014 30.814 31.823 0.008 0.000 0.650 374 V HN 0.914 nan 8.190 nan 0.000 0.450 375 E N -0.556 119.648 120.200 0.006 0.000 2.107 375 E HA -0.172 4.173 4.350 -0.007 0.000 0.191 375 E C 2.245 178.849 176.600 0.006 0.000 0.982 375 E CA 0.879 57.283 56.400 0.007 0.000 0.809 375 E CB -0.253 29.450 29.700 0.005 0.000 0.756 375 E HN 0.653 nan 8.360 nan 0.000 0.459 376 Q N 0.089 119.891 119.800 0.003 0.000 2.119 376 Q HA -0.025 4.311 4.340 -0.007 0.000 0.201 376 Q C 2.169 178.169 176.000 0.000 0.000 0.972 376 Q CA 0.932 56.735 55.803 0.000 0.000 0.847 376 Q CB -0.020 28.716 28.738 -0.003 0.000 0.903 376 Q HN 0.161 nan 8.270 nan 0.000 0.433 377 R N 0.158 120.659 120.500 0.001 0.000 2.075 377 R HA -0.076 4.259 4.340 -0.007 0.000 0.232 377 R C 2.300 178.605 176.300 0.009 0.000 1.126 377 R CA 1.044 57.145 56.100 0.000 0.000 0.963 377 R CB -0.343 29.958 30.300 0.002 0.000 0.858 377 R HN 0.195 nan 8.270 nan 0.000 0.435 378 A N 0.496 123.324 122.820 0.013 0.000 1.865 378 A HA -0.230 4.085 4.320 -0.007 0.000 0.217 378 A C 2.225 179.823 177.584 0.023 0.000 1.191 378 A CA 2.090 54.138 52.037 0.019 0.000 0.623 378 A CB -0.771 18.239 19.000 0.016 0.000 0.826 378 A HN 0.329 nan 8.150 nan 0.000 0.444 379 S N -0.532 115.179 115.700 0.018 0.000 2.356 379 S HA -0.131 4.335 4.470 -0.007 0.000 0.223 379 S C 1.926 176.545 174.600 0.030 0.000 1.032 379 S CA 1.450 59.662 58.200 0.021 0.000 1.005 379 S CB -0.564 62.645 63.200 0.014 0.000 0.867 379 S HN 0.459 nan 8.310 nan 0.000 0.449 380 I N 1.010 121.594 120.570 0.023 0.000 2.163 380 I HA -0.212 3.954 4.170 -0.007 0.000 0.243 380 I C 2.173 178.327 176.117 0.062 0.000 1.085 380 I CA 1.501 62.818 61.300 0.027 0.000 1.347 380 I CB -0.348 37.647 38.000 -0.008 0.000 1.044 380 I HN 0.340 nan 8.210 nan 0.000 0.408 381 I N -0.294 120.307 120.570 0.052 0.000 2.233 381 I HA -0.267 3.899 4.170 -0.007 0.000 0.243 381 I C 2.633 178.823 176.117 0.122 0.000 1.093 381 I CA 0.969 62.320 61.300 0.085 0.000 1.380 381 I CB -0.309 37.722 38.000 0.053 0.000 1.067 381 I HN 0.226 nan 8.210 nan 0.000 0.413 382 Q N 1.400 121.247 119.800 0.078 0.000 2.061 382 Q HA -0.213 4.123 4.340 -0.007 0.000 0.204 382 Q C 2.244 178.286 176.000 0.070 0.000 0.984 382 Q CA 1.892 57.734 55.803 0.065 0.000 0.846 382 Q CB -0.213 28.550 28.738 0.041 0.000 0.902 382 Q HN 0.311 nan 8.270 nan 0.000 0.421 383 R N -1.211 119.334 120.500 0.075 0.000 2.096 383 R HA -0.128 4.208 4.340 -0.007 0.000 0.235 383 R C 2.203 178.558 176.300 0.091 0.000 1.127 383 R CA 1.355 57.496 56.100 0.067 0.000 0.968 383 R CB -0.509 29.828 30.300 0.061 0.000 0.861 383 R HN 0.317 nan 8.270 nan 0.000 0.440 384 F N 1.787 121.735 119.950 -0.004 0.000 2.146 384 F HA -0.114 4.407 4.527 -0.010 0.000 0.298 384 F C 2.203 178.003 175.800 0.001 0.000 1.096 384 F CA 1.294 59.292 58.000 -0.004 0.000 1.275 384 F CB 0.044 39.039 39.000 -0.010 0.000 1.008 384 F HN -0.180 nan 8.300 nan 0.000 0.480 385 R N 0.348 120.882 120.500 0.057 0.000 2.080 385 R HA -0.176 4.160 4.340 -0.007 0.000 0.236 385 R C 1.093 177.332 176.300 -0.102 0.000 1.137 385 R CA 1.751 57.834 56.100 -0.028 0.000 0.943 385 R CB -1.110 29.222 30.300 0.053 0.000 0.846 385 R HN 0.416 nan 8.270 nan 0.000 0.431 386 D N -0.679 119.687 120.400 -0.057 0.000 2.413 386 D HA 0.116 4.752 4.640 -0.007 0.000 0.237 386 D C 0.792 177.041 176.300 -0.085 0.000 1.171 386 D CA 0.457 54.420 54.000 -0.061 0.000 0.839 386 D CB 0.156 40.940 40.800 -0.027 0.000 0.950 386 D HN 0.394 nan 8.370 nan 0.000 0.499 387 G N 0.613 109.321 108.800 -0.155 0.000 2.143 387 G HA2 -0.398 3.557 3.960 -0.007 0.000 0.248 387 G HA3 -0.398 3.557 3.960 -0.007 0.000 0.248 387 G C 0.960 175.802 174.900 -0.097 0.000 0.991 387 G CA 0.420 45.420 45.100 -0.167 0.000 0.689 387 G HN 0.468 nan 8.290 nan 0.000 0.522 388 K N -0.374 119.994 120.400 -0.053 0.000 2.418 388 K HA 0.110 4.426 4.320 -0.007 0.000 0.195 388 K C 0.613 177.223 176.600 0.017 0.000 1.035 388 K CA 0.643 56.923 56.287 -0.012 0.000 1.003 388 K CB 0.166 32.669 32.500 0.005 0.000 0.793 388 K HN 0.444 nan 8.250 nan 0.000 0.494 389 E N -0.089 120.134 120.200 0.038 0.000 2.336 389 E HA 0.223 4.569 4.350 -0.007 0.000 0.267 389 E C 0.197 176.856 176.600 0.098 0.000 0.906 389 E CA -0.503 55.965 56.400 0.113 0.000 0.781 389 E CB 1.771 31.612 29.700 0.235 0.000 1.261 389 E HN -0.222 nan 8.360 nan 0.000 0.436 390 K N -0.179 120.307 120.400 0.143 0.000 2.329 390 K HA 0.238 4.553 4.320 -0.007 0.000 0.198 390 K C 0.512 177.291 176.600 0.298 0.000 1.085 390 K CA 0.427 56.800 56.287 0.143 0.000 0.961 390 K CB 0.683 33.243 32.500 0.101 0.000 0.971 390 K HN 0.221 nan 8.250 nan 0.000 0.502 391 V N 2.979 123.062 119.914 0.281 0.000 2.417 391 V HA 0.332 4.448 4.120 -0.007 0.000 0.291 391 V C -0.727 175.433 176.094 0.110 0.000 1.024 391 V CA -1.083 61.361 62.300 0.241 0.000 0.861 391 V CB 1.654 33.595 31.823 0.198 0.000 0.985 391 V HN 0.022 nan 8.190 nan 0.000 0.436 392 L N 7.021 128.194 121.223 -0.082 0.000 2.294 392 L HA 0.637 4.973 4.340 -0.007 0.000 0.283 392 L C -0.501 176.164 176.870 -0.342 0.000 1.015 392 L CA 0.102 54.706 54.840 -0.394 0.000 0.831 392 L CB 0.890 42.288 42.059 -1.102 0.000 1.217 392 L HN 0.553 nan 8.230 nan 0.000 0.420 393 I N 4.443 124.859 120.570 -0.256 0.000 2.331 393 I HA 0.451 4.616 4.170 -0.007 0.000 0.292 393 I C 0.357 176.324 176.117 -0.251 0.000 0.998 393 I CA -0.133 61.018 61.300 -0.248 0.000 1.267 393 I CB 1.559 39.437 38.000 -0.203 0.000 1.386 393 I HN 0.635 nan 8.210 nan 0.000 0.476 394 T N 2.099 116.487 114.554 -0.277 0.000 2.896 394 T HA 0.336 4.681 4.350 -0.007 0.000 0.297 394 T C 0.656 175.331 174.700 -0.043 0.000 1.108 394 T CA -0.343 61.643 62.100 -0.190 0.000 1.004 394 T CB 1.591 70.300 68.868 -0.266 0.000 1.159 394 T HN 0.739 nan 8.240 nan 0.000 0.499 395 T N 0.301 114.868 114.554 0.022 0.000 3.040 395 T HA 0.238 4.583 4.350 -0.007 0.000 0.250 395 T C 0.697 175.482 174.700 0.142 0.000 1.058 395 T CA -0.272 61.884 62.100 0.093 0.000 0.988 395 T CB -0.370 68.533 68.868 0.058 0.000 0.993 395 T HN 0.504 nan 8.240 nan 0.000 0.519 396 N N 2.644 121.429 118.700 0.141 0.000 2.219 396 N HA 0.025 4.761 4.740 -0.007 0.000 0.263 396 N C 1.511 177.167 175.510 0.243 0.000 1.269 396 N CA 0.438 53.593 53.050 0.175 0.000 0.831 396 N CB 1.231 39.823 38.487 0.175 0.000 1.059 396 N HN 0.301 nan 8.380 nan 0.000 0.475 397 V N -0.307 119.675 119.914 0.113 0.000 3.141 397 V HA 0.067 4.183 4.120 -0.007 0.000 0.265 397 V C 0.853 176.925 176.094 -0.037 0.000 1.126 397 V CA 0.363 62.679 62.300 0.028 0.000 1.141 397 V CB -0.802 31.012 31.823 -0.015 0.000 0.743 397 V HN 0.652 nan 8.190 nan 0.000 0.492 398 C N -0.688 118.657 119.300 0.074 0.000 2.880 398 C HA 0.823 5.279 4.460 -0.007 0.000 0.320 398 C C 1.554 176.688 174.990 0.240 0.000 1.176 398 C CA -0.038 59.032 59.018 0.087 0.000 1.390 398 C CB 1.213 29.004 27.740 0.084 0.000 1.846 398 C HN 0.585 nan 8.230 nan 0.000 0.478 399 A N 3.399 126.365 122.820 0.243 0.000 2.121 399 A HA 0.079 4.394 4.320 -0.007 0.000 0.218 399 A C 1.331 179.027 177.584 0.186 0.000 1.154 399 A CA 0.544 52.764 52.037 0.305 0.000 0.679 399 A CB -0.372 18.805 19.000 0.294 0.000 0.795 399 A HN 0.881 nan 8.150 nan 0.000 0.458 400 R N -0.507 120.087 120.500 0.157 0.000 2.523 400 R HA 0.180 4.516 4.340 -0.007 0.000 0.281 400 R C 1.346 177.707 176.300 0.103 0.000 0.969 400 R CA 1.194 57.366 56.100 0.119 0.000 1.093 400 R CB -0.190 30.182 30.300 0.120 0.000 0.917 400 R HN 0.767 nan 8.270 nan 0.000 0.408 401 G N 3.762 112.617 108.800 0.090 0.000 2.299 401 G HA2 -0.329 3.627 3.960 -0.007 0.000 0.237 401 G HA3 -0.329 3.627 3.960 -0.007 0.000 0.237 401 G C 0.691 175.654 174.900 0.105 0.000 1.027 401 G CA 0.448 45.598 45.100 0.084 0.000 0.619 401 G HN 0.709 nan 8.290 nan 0.000 0.513 402 I N -2.662 117.982 120.570 0.123 0.000 3.616 402 I HA 0.390 4.556 4.170 -0.007 0.000 0.296 402 I C 0.781 177.045 176.117 0.246 0.000 1.226 402 I CA 0.571 61.976 61.300 0.174 0.000 1.394 402 I CB 0.102 38.132 38.000 0.050 0.000 1.171 402 I HN -0.032 nan 8.210 nan 0.000 0.442 403 D N 4.191 124.703 120.400 0.185 0.000 2.598 403 D HA 0.096 4.732 4.640 -0.007 0.000 0.231 403 D C 0.490 176.868 176.300 0.129 0.000 1.127 403 D CA 0.171 54.276 54.000 0.176 0.000 1.126 403 D CB -0.082 40.802 40.800 0.140 0.000 1.124 403 D HN 0.295 nan 8.370 nan 0.000 0.485 404 V N 0.966 120.961 119.914 0.136 0.000 3.385 404 V HA 0.188 4.304 4.120 -0.007 0.000 0.301 404 V C 1.761 177.876 176.094 0.035 0.000 1.082 404 V CA -0.256 62.079 62.300 0.060 0.000 1.085 404 V CB 0.878 32.707 31.823 0.011 0.000 1.152 404 V HN 0.353 nan 8.190 nan 0.000 0.465 405 K N -0.362 120.042 120.400 0.008 0.000 2.283 405 K HA -0.070 4.246 4.320 -0.007 0.000 0.202 405 K C 1.580 178.175 176.600 -0.009 0.000 1.048 405 K CA 1.421 57.709 56.287 0.003 0.000 0.948 405 K CB -0.211 32.287 32.500 -0.004 0.000 0.742 405 K HN 0.672 nan 8.250 nan 0.000 0.458 406 Q N 1.063 120.841 119.800 -0.037 0.000 2.435 406 Q HA 0.049 4.385 4.340 -0.007 0.000 0.207 406 Q C 0.160 176.136 176.000 -0.040 0.000 0.956 406 Q CA 0.401 56.168 55.803 -0.060 0.000 0.917 406 Q CB 0.172 28.838 28.738 -0.121 0.000 0.997 406 Q HN 0.173 nan 8.270 nan 0.000 0.497 407 V N 2.679 122.596 119.914 0.006 0.000 2.427 407 V HA 0.007 4.123 4.120 -0.007 0.000 0.268 407 V C 1.581 177.712 176.094 0.062 0.000 1.046 407 V CA 0.543 62.885 62.300 0.069 0.000 0.970 407 V CB 0.745 32.660 31.823 0.154 0.000 1.001 407 V HN 0.337 nan 8.190 nan 0.000 0.476 408 T N 2.724 117.311 114.554 0.055 0.000 2.983 408 T HA 0.235 4.581 4.350 -0.007 0.000 0.250 408 T C 0.671 175.427 174.700 0.093 0.000 1.037 408 T CA 0.323 62.455 62.100 0.054 0.000 1.142 408 T CB 0.263 69.149 68.868 0.030 0.000 0.876 408 T HN 0.264 nan 8.240 nan 0.000 0.455 409 I N 2.242 122.882 120.570 0.117 0.000 2.460 409 I HA 0.581 4.747 4.170 -0.007 0.000 0.298 409 I C -0.615 175.630 176.117 0.213 0.000 0.989 409 I CA -1.781 59.633 61.300 0.191 0.000 1.173 409 I CB 1.587 39.686 38.000 0.165 0.000 1.338 409 I HN 0.026 nan 8.210 nan 0.000 0.456 410 V N 6.250 126.320 119.914 0.260 0.000 2.588 410 V HA 0.492 4.608 4.120 -0.007 0.000 0.304 410 V C -0.265 176.047 176.094 0.364 0.000 1.042 410 V CA -0.697 61.774 62.300 0.285 0.000 0.877 410 V CB 2.567 34.546 31.823 0.260 0.000 0.996 410 V HN 0.447 nan 8.190 nan 0.000 0.425 411 V N 4.032 124.167 119.914 0.369 0.000 2.444 411 V HA 0.435 4.550 4.120 -0.007 0.000 0.294 411 V C -0.055 176.293 176.094 0.422 0.000 1.022 411 V CA -0.896 61.645 62.300 0.401 0.000 0.850 411 V CB 1.823 33.859 31.823 0.354 0.000 0.992 411 V HN 0.808 nan 8.190 nan 0.000 0.426 412 N N 3.371 122.298 118.700 0.379 0.000 2.448 412 N HA 0.148 4.883 4.740 -0.007 0.000 0.250 412 N C 0.569 176.290 175.510 0.352 0.000 1.136 412 N CA -0.038 53.223 53.050 0.353 0.000 0.953 412 N CB 0.684 39.332 38.487 0.269 0.000 1.251 412 N HN 0.765 nan 8.380 nan 0.000 0.502 413 F N 1.366 121.453 119.950 0.228 0.000 2.325 413 F HA 0.011 4.536 4.527 -0.004 0.000 0.299 413 F C 0.083 175.978 175.800 0.158 0.000 1.090 413 F CA 0.783 58.895 58.000 0.187 0.000 1.392 413 F CB 0.518 39.620 39.000 0.169 0.000 1.053 413 F HN 0.212 nan 8.300 nan 0.000 0.521 414 D N 0.727 121.276 120.400 0.248 0.000 2.646 414 D HA 0.212 4.847 4.640 -0.007 0.000 0.245 414 D C -1.176 175.209 176.300 0.142 0.000 1.099 414 D CA -0.528 53.550 54.000 0.130 0.000 0.849 414 D CB 2.366 43.266 40.800 0.166 0.000 1.448 414 D HN -0.130 nan 8.370 nan 0.000 0.489 415 L N 4.012 125.294 121.223 0.098 0.000 2.462 415 L HA 0.204 4.539 4.340 -0.007 0.000 0.272 415 L C -2.016 174.908 176.870 0.090 0.000 1.166 415 L CA -1.110 53.797 54.840 0.112 0.000 0.880 415 L CB 0.270 42.368 42.059 0.065 0.000 1.142 415 L HN 0.118 nan 8.230 nan 0.000 0.473 416 P HA 0.047 nan 4.420 nan 0.000 0.263 416 P C -0.490 176.814 177.300 0.006 0.000 1.345 416 P CA 0.009 63.147 63.100 0.064 0.000 1.119 416 P CB -0.103 31.646 31.700 0.081 0.000 1.363 421 E N 0.187 120.356 120.200 -0.052 0.000 2.354 421 E HA 0.434 4.780 4.350 -0.007 0.000 0.203 421 E C 0.788 177.340 176.600 -0.079 0.000 0.841 421 E CA 0.791 57.158 56.400 -0.055 0.000 1.046 421 E CB -0.028 29.645 29.700 -0.044 0.000 1.040 421 E HN 0.398 nan 8.360 nan 0.000 0.504 422 E N 2.074 122.214 120.200 -0.100 0.000 2.502 422 E HA 0.118 4.463 4.350 -0.007 0.000 0.261 422 E C -2.187 174.278 176.600 -0.226 0.000 0.974 422 E CA -1.128 55.177 56.400 -0.157 0.000 0.936 422 E CB 0.830 30.429 29.700 -0.168 0.000 0.926 422 E HN 0.291 nan 8.360 nan 0.000 0.459 423 P HA 0.038 nan 4.420 nan 0.000 0.271 423 P C -0.775 176.181 177.300 -0.574 0.000 1.218 423 P CA -0.157 62.736 63.100 -0.345 0.000 0.780 423 P CB 0.649 32.173 31.700 -0.292 0.000 0.901 424 D N 1.641 121.845 120.400 -0.328 0.000 2.441 424 D HA 0.070 4.706 4.640 -0.007 0.000 0.221 424 D C 0.764 176.999 176.300 -0.108 0.000 1.156 424 D CA -0.418 53.428 54.000 -0.258 0.000 0.896 424 D CB -0.092 40.643 40.800 -0.107 0.000 1.028 424 D HN 0.278 nan 8.370 nan 0.000 0.509 425 Y N 1.709 122.005 120.300 -0.005 0.000 2.181 425 Y HA -0.126 4.420 4.550 -0.008 0.000 0.288 425 Y C 2.314 178.424 175.900 0.350 0.000 1.146 425 Y CA 0.464 58.630 58.100 0.110 0.000 1.164 425 Y CB 0.308 38.541 38.460 -0.378 0.000 0.982 425 Y HN 0.375 nan 8.280 nan 0.000 0.515 426 E N -0.262 120.144 120.200 0.344 0.000 2.107 426 E HA -0.133 4.213 4.350 -0.007 0.000 0.191 426 E C 2.145 178.896 176.600 0.253 0.000 0.982 426 E CA 1.454 58.062 56.400 0.347 0.000 0.809 426 E CB -0.308 29.516 29.700 0.207 0.000 0.756 426 E HN 0.421 nan 8.360 nan 0.000 0.459 427 T N 0.829 115.434 114.554 0.085 0.000 2.635 427 T HA -0.223 4.123 4.350 -0.007 0.000 0.267 427 T C 1.701 176.438 174.700 0.062 0.000 1.040 427 T CA 1.588 63.694 62.100 0.009 0.000 1.156 427 T CB -0.578 68.273 68.868 -0.027 0.000 0.863 427 T HN 0.267 nan 8.240 nan 0.000 0.430 428 Y N 1.226 121.552 120.300 0.043 0.000 2.151 428 Y HA -0.162 4.384 4.550 -0.006 0.000 0.284 428 Y C 2.147 178.036 175.900 -0.019 0.000 1.166 428 Y CA 1.172 59.286 58.100 0.023 0.000 1.163 428 Y CB -0.424 38.116 38.460 0.134 0.000 0.974 428 Y HN 0.127 nan 8.280 nan 0.000 0.511 429 L N -0.507 120.828 121.223 0.187 0.000 2.056 429 L HA -0.193 4.143 4.340 -0.007 0.000 0.207 429 L C 2.316 179.174 176.870 -0.020 0.000 1.078 429 L CA 1.931 56.791 54.840 0.033 0.000 0.749 429 L CB -0.984 41.236 42.059 0.270 0.000 0.901 429 L HN 0.321 nan 8.230 nan 0.000 0.433 430 H N -1.074 117.963 119.070 -0.056 0.000 2.457 430 H HA -0.067 4.484 4.556 -0.008 0.000 0.294 430 H C 2.226 177.462 175.328 -0.153 0.000 1.064 430 H CA 1.179 57.186 56.048 -0.068 0.000 1.330 430 H CB 0.384 30.124 29.762 -0.036 0.000 1.395 430 H HN 0.287 nan 8.280 nan 0.000 0.541 431 R N 0.011 120.396 120.500 -0.191 0.000 2.090 431 R HA 0.028 4.364 4.340 -0.007 0.000 0.228 431 R C 2.061 178.219 176.300 -0.238 0.000 1.110 431 R CA 0.941 56.769 56.100 -0.454 0.000 0.973 431 R CB 0.271 30.053 30.300 -0.863 0.000 0.869 431 R HN 0.257 nan 8.270 nan 0.000 0.440 432 I N -1.447 118.950 120.570 -0.289 0.000 3.718 432 I HA 0.180 4.346 4.170 -0.007 0.000 0.297 432 I C 1.249 177.260 176.117 -0.177 0.000 1.220 432 I CA -0.069 61.073 61.300 -0.263 0.000 1.381 432 I CB 0.173 37.856 38.000 -0.528 0.000 1.238 432 I HN 0.109 nan 8.210 nan 0.000 0.448 433 G N 1.970 110.657 108.800 -0.189 0.000 2.636 433 G HA2 0.291 4.247 3.960 -0.007 0.000 0.246 433 G HA3 0.291 4.247 3.960 -0.007 0.000 0.246 433 G C -0.148 174.704 174.900 -0.080 0.000 1.216 433 G CA -0.270 44.751 45.100 -0.132 0.000 0.854 433 G HN 0.043 nan 8.290 nan 0.000 0.572 434 R N -0.825 119.642 120.500 -0.056 0.000 2.856 434 R HA 0.651 4.987 4.340 -0.007 0.000 0.258 434 R C 0.073 176.353 176.300 -0.034 0.000 1.066 434 R CA -0.540 55.543 56.100 -0.029 0.000 1.045 434 R CB 1.147 31.439 30.300 -0.013 0.000 1.178 434 R HN 0.685 nan 8.270 nan 0.000 0.499 441 K N -0.075 120.328 120.400 0.005 0.000 2.507 441 K HA 0.448 4.764 4.320 -0.007 0.000 0.252 441 K C 0.077 176.684 176.600 0.011 0.000 0.943 441 K CA -0.887 55.403 56.287 0.005 0.000 0.808 441 K CB 2.142 34.648 32.500 0.009 0.000 1.142 441 K HN 0.217 nan 8.250 nan 0.000 0.426 442 G N 2.346 111.149 108.800 0.004 0.000 2.528 442 G HA2 0.615 4.571 3.960 -0.007 0.000 0.289 442 G HA3 0.615 4.571 3.960 -0.007 0.000 0.289 442 G C -0.808 174.101 174.900 0.014 0.000 1.192 442 G CA -0.722 44.386 45.100 0.013 0.000 0.921 442 G HN 0.404 nan 8.290 nan 0.000 0.512 443 L N 0.190 121.432 121.223 0.031 0.000 2.410 443 L HA 0.694 5.030 4.340 -0.007 0.000 0.270 443 L C -0.070 176.787 176.870 -0.023 0.000 0.983 443 L CA -0.866 53.973 54.840 -0.002 0.000 0.822 443 L CB 2.282 44.383 42.059 0.069 0.000 1.285 443 L HN 0.686 nan 8.230 nan 0.000 0.409 444 A N 3.025 125.745 122.820 -0.166 0.000 2.422 444 A HA 0.876 5.192 4.320 -0.007 0.000 0.302 444 A C -1.563 175.910 177.584 -0.185 0.000 1.041 444 A CA -0.316 51.680 52.037 -0.068 0.000 0.708 444 A CB 1.115 20.092 19.000 -0.039 0.000 1.257 444 A HN 0.469 nan 8.150 nan 0.000 0.414 445 F N 1.640 121.720 119.950 0.216 0.000 2.520 445 F HA 0.455 4.978 4.527 -0.007 0.000 0.322 445 F C 0.197 176.142 175.800 0.242 0.000 1.103 445 F CA -0.667 57.480 58.000 0.245 0.000 0.926 445 F CB 2.382 41.497 39.000 0.191 0.000 1.154 445 F HN 0.496 nan 8.300 nan 0.000 0.453 446 N N 3.943 122.904 118.700 0.435 0.000 2.446 446 N HA 0.332 5.068 4.740 -0.007 0.000 0.265 446 N C -1.052 174.638 175.510 0.300 0.000 0.975 446 N CA -0.532 52.727 53.050 0.349 0.000 0.928 446 N CB 1.749 40.434 38.487 0.330 0.000 1.160 446 N HN 0.357 nan 8.380 nan 0.000 0.495 447 M N 3.385 123.107 119.600 0.203 0.000 2.084 447 M HA 0.420 4.896 4.480 -0.007 0.000 0.351 447 M C -0.412 175.909 176.300 0.034 0.000 1.240 447 M CA -0.385 54.968 55.300 0.088 0.000 1.083 447 M CB 0.053 32.614 32.600 -0.065 0.000 1.593 447 M HN 0.271 nan 8.290 nan 0.000 0.463 448 I N 3.163 123.779 120.570 0.076 0.000 2.533 448 I HA 0.291 4.457 4.170 -0.007 0.000 0.290 448 I C 0.226 176.372 176.117 0.049 0.000 1.056 448 I CA -0.906 60.429 61.300 0.059 0.000 1.057 448 I CB 2.023 40.073 38.000 0.084 0.000 1.240 448 I HN 0.669 nan 8.210 nan 0.000 0.423 449 E N 5.265 125.475 120.200 0.017 0.000 2.343 449 E HA 0.355 4.700 4.350 -0.007 0.000 0.269 449 E C 0.477 177.092 176.600 0.024 0.000 1.047 449 E CA -0.682 55.733 56.400 0.024 0.000 0.874 449 E CB 1.614 31.323 29.700 0.015 0.000 1.033 449 E HN 0.288 nan 8.360 nan 0.000 0.409 450 V N 2.192 122.126 119.914 0.033 0.000 2.252 450 V HA -0.366 3.750 4.120 -0.007 0.000 0.255 450 V C 1.660 177.757 176.094 0.005 0.000 1.071 450 V CA 2.518 64.837 62.300 0.032 0.000 1.050 450 V CB -0.978 30.863 31.823 0.031 0.000 0.654 450 V HN 0.929 nan 8.190 nan 0.000 0.448 451 D N -0.481 119.917 120.400 -0.003 0.000 2.323 451 D HA -0.064 4.572 4.640 -0.007 0.000 0.239 451 D C 1.288 177.573 176.300 -0.025 0.000 1.129 451 D CA 0.288 54.279 54.000 -0.014 0.000 0.865 451 D CB -0.071 40.722 40.800 -0.012 0.000 0.913 451 D HN 0.601 nan 8.370 nan 0.000 0.517 452 E N -0.098 120.084 120.200 -0.030 0.000 2.474 452 E HA 0.145 4.491 4.350 -0.007 0.000 0.195 452 E C 1.930 178.485 176.600 -0.076 0.000 1.039 452 E CA -0.267 56.107 56.400 -0.043 0.000 0.881 452 E CB 0.336 30.017 29.700 -0.031 0.000 0.970 452 E HN 0.194 nan 8.360 nan 0.000 0.486 453 L N 1.287 122.455 121.223 -0.091 0.000 2.013 453 L HA -0.182 4.154 4.340 -0.007 0.000 0.212 453 L C -0.683 176.119 176.870 -0.113 0.000 1.073 453 L CA 1.646 56.398 54.840 -0.147 0.000 0.753 453 L CB -1.181 40.804 42.059 -0.123 0.000 0.890 453 L HN 0.130 nan 8.230 nan 0.000 0.432 454 P HA -0.165 nan 4.420 nan 0.000 0.216 454 P C 1.699 178.969 177.300 -0.050 0.000 1.153 454 P CA 1.621 64.690 63.100 -0.051 0.000 0.858 454 P CB 0.036 31.715 31.700 -0.036 0.000 0.789 455 S N -0.693 114.973 115.700 -0.056 0.000 2.368 455 S HA -0.136 4.329 4.470 -0.007 0.000 0.225 455 S C 1.821 176.386 174.600 -0.058 0.000 1.030 455 S CA 0.957 59.126 58.200 -0.052 0.000 0.999 455 S CB -1.166 61.998 63.200 -0.060 0.000 0.844 455 S HN 0.063 nan 8.310 nan 0.000 0.459 456 L N 1.267 122.430 121.223 -0.100 0.000 2.093 456 L HA 0.095 4.430 4.340 -0.007 0.000 0.208 456 L C 2.262 179.066 176.870 -0.110 0.000 1.085 456 L CA 1.444 56.202 54.840 -0.137 0.000 0.755 456 L CB -0.407 41.515 42.059 -0.228 0.000 0.904 456 L HN 0.297 nan 8.230 nan 0.000 0.435 457 M N -1.125 118.418 119.600 -0.096 0.000 2.159 457 M HA -0.261 4.215 4.480 -0.007 0.000 0.263 457 M C 2.146 178.432 176.300 -0.022 0.000 1.063 457 M CA 1.755 57.020 55.300 -0.060 0.000 1.110 457 M CB -0.046 32.523 32.600 -0.051 0.000 1.374 457 M HN 0.158 nan 8.290 nan 0.000 0.411 458 K N 0.042 120.443 120.400 0.001 0.000 2.062 458 K HA -0.061 4.255 4.320 -0.007 0.000 0.205 458 K C 1.783 178.427 176.600 0.073 0.000 1.051 458 K CA 1.256 57.573 56.287 0.051 0.000 0.941 458 K CB -0.175 32.389 32.500 0.107 0.000 0.719 458 K HN 0.385 nan 8.250 nan 0.000 0.440 459 I N 1.335 121.963 120.570 0.098 0.000 2.264 459 I HA -0.322 3.844 4.170 -0.007 0.000 0.248 459 I C 2.804 178.986 176.117 0.108 0.000 1.111 459 I CA 1.312 62.682 61.300 0.117 0.000 1.382 459 I CB -0.188 37.733 38.000 -0.132 0.000 1.060 459 I HN 0.329 nan 8.210 nan 0.000 0.418 460 Q N 0.710 120.531 119.800 0.036 0.000 2.083 460 Q HA -0.271 4.065 4.340 -0.007 0.000 0.198 460 Q C 1.784 177.804 176.000 0.033 0.000 0.969 460 Q CA 2.123 57.959 55.803 0.055 0.000 0.838 460 Q CB -0.007 28.741 28.738 0.016 0.000 0.900 460 Q HN 0.464 nan 8.270 nan 0.000 0.436 461 D N -0.470 119.923 120.400 -0.012 0.000 2.144 461 D HA -0.242 4.394 4.640 -0.007 0.000 0.199 461 D C 1.953 178.179 176.300 -0.124 0.000 0.984 461 D CA 1.314 55.283 54.000 -0.051 0.000 0.834 461 D CB -0.208 40.564 40.800 -0.046 0.000 0.955 461 D HN 0.372 nan 8.370 nan 0.000 0.465 462 H N -1.179 117.695 119.070 -0.327 0.000 2.387 462 H HA -0.136 4.415 4.556 -0.007 0.000 0.299 462 H C 0.993 175.953 175.328 -0.613 0.000 1.090 462 H CA 1.250 56.912 56.048 -0.642 0.000 1.332 462 H CB -0.121 28.863 29.762 -1.298 0.000 1.386 462 H HN 0.272 nan 8.280 nan 0.000 0.516 463 F N 0.436 120.267 119.950 -0.198 0.000 2.727 463 F HA 0.102 4.625 4.527 -0.006 0.000 0.302 463 F C 1.107 176.837 175.800 -0.117 0.000 1.097 463 F CA 0.227 58.135 58.000 -0.154 0.000 1.330 463 F CB -0.215 38.779 39.000 -0.009 0.000 1.084 463 F HN 0.099 nan 8.300 nan 0.000 0.578 464 N N 1.467 120.173 118.700 0.010 0.000 2.702 464 N HA -0.241 4.495 4.740 -0.007 0.000 0.255 464 N C -0.676 174.856 175.510 0.037 0.000 0.983 464 N CA 0.783 53.834 53.050 0.003 0.000 0.768 464 N CB -0.881 37.586 38.487 -0.034 0.000 0.918 464 N HN 0.294 nan 8.380 nan 0.000 0.540 465 S N -1.822 113.922 115.700 0.073 0.000 2.557 465 S HA 0.640 5.106 4.470 -0.007 0.000 0.291 465 S C -0.087 174.532 174.600 0.031 0.000 1.116 465 S CA -0.319 57.906 58.200 0.042 0.000 0.992 465 S CB 1.625 64.850 63.200 0.042 0.000 1.028 465 S HN 0.544 nan 8.310 nan 0.000 0.484 466 S N 3.124 118.823 115.700 -0.000 0.000 2.528 466 S HA 0.537 5.003 4.470 -0.007 0.000 0.277 466 S C -0.097 174.489 174.600 -0.023 0.000 1.297 466 S CA -0.782 57.416 58.200 -0.003 0.000 1.052 466 S CB -0.332 62.860 63.200 -0.014 0.000 0.917 466 S HN 0.714 nan 8.310 nan 0.000 0.492 467 I N 3.021 123.605 120.570 0.024 0.000 2.306 467 I HA 0.294 4.459 4.170 -0.007 0.000 0.288 467 I C 0.376 176.562 176.117 0.116 0.000 1.036 467 I CA -0.633 60.696 61.300 0.048 0.000 1.221 467 I CB 0.775 38.856 38.000 0.134 0.000 1.385 467 I HN 0.584 nan 8.210 nan 0.000 0.472 468 K N 4.854 125.214 120.400 -0.066 0.000 2.138 468 K HA 0.277 4.593 4.320 -0.007 0.000 0.251 468 K C -0.162 176.411 176.600 -0.045 0.000 1.015 468 K CA -0.528 55.740 56.287 -0.033 0.000 0.917 468 K CB 0.870 33.297 32.500 -0.121 0.000 1.021 468 K HN 0.510 nan 8.250 nan 0.000 0.485 469 Q N 2.083 121.782 119.800 -0.169 0.000 2.245 469 Q HA 0.416 4.751 4.340 -0.007 0.000 0.256 469 Q C -1.290 174.602 176.000 -0.180 0.000 0.942 469 Q CA -0.546 54.936 55.803 -0.536 0.000 0.896 469 Q CB 0.876 29.236 28.738 -0.629 0.000 1.272 469 Q HN 0.454 nan 8.270 nan 0.000 0.442 470 L N 2.833 123.950 121.223 -0.177 0.000 2.333 470 L HA 0.566 4.902 4.340 -0.007 0.000 0.263 470 L C -0.302 176.535 176.870 -0.055 0.000 1.014 470 L CA -1.014 53.794 54.840 -0.053 0.000 0.820 470 L CB 2.105 44.167 42.059 0.006 0.000 1.352 470 L HN 0.807 nan 8.230 nan 0.000 0.421 471 N N 0.419 119.104 118.700 -0.026 0.000 3.100 471 N HA 0.339 5.074 4.740 -0.007 0.000 0.344 471 N C -0.304 175.201 175.510 -0.009 0.000 1.413 471 N CA -0.730 52.314 53.050 -0.011 0.000 0.752 471 N CB 1.227 39.711 38.487 -0.005 0.000 1.519 471 N HN 0.521 nan 8.380 nan 0.000 0.620 472 A N -0.433 122.384 122.820 -0.004 0.000 3.110 472 A HA 0.079 4.395 4.320 -0.007 0.000 0.265 472 A C 0.074 177.650 177.584 -0.012 0.000 1.962 472 A CA 0.632 52.663 52.037 -0.010 0.000 1.493 472 A CB -1.276 17.722 19.000 -0.004 0.000 0.941 472 A HN 0.517 nan 8.150 nan 0.000 0.610 473 E N 1.189 121.379 120.200 -0.017 0.000 2.749 473 E HA 0.060 4.406 4.350 -0.007 0.000 0.360 473 E C -2.116 174.471 176.600 -0.022 0.000 1.037 473 E CA -0.385 56.005 56.400 -0.016 0.000 0.684 473 E CB 0.110 29.805 29.700 -0.009 0.000 1.422 473 E HN 0.459 nan 8.360 nan 0.000 0.407 474 D N 2.143 122.525 120.400 -0.030 0.000 2.232 474 D HA 0.661 5.296 4.640 -0.007 0.000 0.242 474 D C 0.307 176.588 176.300 -0.032 0.000 1.093 474 D CA 0.202 54.177 54.000 -0.042 0.000 0.845 474 D CB 1.322 42.088 40.800 -0.057 0.000 1.124 474 D HN 0.459 nan 8.370 nan 0.000 0.467 475 M N 1.189 120.770 119.600 -0.032 0.000 2.165 475 M HA 0.666 5.141 4.480 -0.007 0.000 0.283 475 M C -1.369 174.926 176.300 -0.008 0.000 0.978 475 M CA -0.838 54.454 55.300 -0.013 0.000 0.948 475 M CB 1.046 33.646 32.600 0.001 0.000 1.599 475 M HN 0.572 nan 8.290 nan 0.000 0.450 476 D N 0.000 120.399 120.400 -0.001 0.000 6.856 476 D HA 0.000 4.636 4.640 -0.007 0.000 0.175 476 D CA 0.000 54.012 54.000 0.020 0.000 0.868 476 D CB 0.000 40.817 40.800 0.028 0.000 0.688 476 D HN 0.000 nan 8.370 nan 0.000 0.683