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 1hh4_1_E DATA FIRST_RESID 323 DATA SEQUENCE HSVNYKPPAQ KSIQEIQELD KDDESLRKYK EALLGRVAVS ADPNVPNVVV DATA SEQUENCE TGLTLVCSSA PGPLELDLTG DLESFKKQSF VLKEGVEYRI KISFRVNREI DATA SEQUENCE VSGMKYIQHT YRKGVKIDKT DYMVGSYGPR AEEYEFLTPV EEAPKGMLAR DATA SEQUENCE GSYSIKSRFT DDDKTDHLSW EWNLTIKKDW 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 323 H HA 0.000 nan 4.556 nan 0.000 0.296 323 H C 0.000 175.303 175.328 -0.041 0.000 0.993 323 H CA 0.000 56.022 56.048 -0.043 0.000 1.023 323 H CB 0.000 29.738 29.762 -0.040 0.000 1.292 324 S N 1.122 116.886 115.700 0.107 0.000 2.392 324 S HA 0.307 4.777 4.470 0.000 0.000 0.246 324 S C -0.729 173.905 174.600 0.056 0.000 0.999 324 S CA -0.488 57.746 58.200 0.057 0.000 1.059 324 S CB 0.122 63.332 63.200 0.017 0.000 1.194 324 S HN 0.765 nan 8.310 nan 0.000 0.421 325 V N 2.956 122.905 119.914 0.058 0.000 2.732 325 V HA 0.529 4.649 4.120 0.000 0.000 0.297 325 V C 0.780 176.925 176.094 0.084 0.000 1.060 325 V CA -0.697 61.638 62.300 0.057 0.000 1.038 325 V CB 1.136 32.987 31.823 0.046 0.000 1.003 325 V HN 0.897 nan 8.190 nan 0.000 0.481 326 N N 2.870 121.613 118.700 0.070 0.000 2.410 326 N HA 0.018 4.758 4.740 0.000 0.000 0.281 326 N C -1.353 174.225 175.510 0.113 0.000 1.241 326 N CA -0.140 52.952 53.050 0.070 0.000 0.998 326 N CB -0.048 38.460 38.487 0.036 0.000 1.376 326 N HN 0.886 nan 8.380 nan 0.000 0.490 327 Y N 3.731 124.031 120.300 -0.000 0.000 2.342 327 Y HA 0.285 4.835 4.550 0.000 0.000 0.338 327 Y C -0.621 175.279 175.900 0.000 0.000 0.965 327 Y CA -0.956 57.143 58.100 -0.001 0.000 1.159 327 Y CB 0.633 39.092 38.460 -0.002 0.000 1.157 327 Y HN 0.180 nan 8.280 nan 0.000 0.486 328 K N 8.711 128.830 120.400 -0.468 0.000 2.310 328 K HA 0.228 4.548 4.320 0.000 0.000 0.290 328 K C -2.399 173.783 176.600 -0.697 0.000 1.077 328 K CA -1.699 54.337 56.287 -0.419 0.000 0.922 328 K CB 0.168 32.524 32.500 -0.241 0.000 1.057 328 K HN 0.517 nan 8.250 nan 0.000 0.479 329 P HA -0.023 nan 4.420 nan 0.000 0.264 329 P C -2.315 174.856 177.300 -0.215 0.000 1.183 329 P CA -0.850 62.063 63.100 -0.311 0.000 0.763 329 P CB -0.310 31.340 31.700 -0.083 0.000 0.807 330 P HA 0.041 nan 4.420 nan 0.000 0.263 330 P C 0.111 177.394 177.300 -0.029 0.000 1.195 330 P CA 0.064 63.132 63.100 -0.054 0.000 0.762 330 P CB 0.370 32.083 31.700 0.023 0.000 0.799 331 A N 4.251 127.054 122.820 -0.030 0.000 2.577 331 A HA -0.051 4.269 4.320 0.000 0.000 0.233 331 A C 0.753 178.339 177.584 0.003 0.000 1.076 331 A CA 0.085 52.113 52.037 -0.015 0.000 0.767 331 A CB -0.261 18.731 19.000 -0.013 0.000 1.017 331 A HN 0.575 nan 8.150 nan 0.000 0.511 332 Q N 0.835 120.640 119.800 0.008 0.000 2.300 332 Q HA 0.175 4.515 4.340 0.000 0.000 0.262 332 Q C -0.265 175.747 176.000 0.019 0.000 1.109 332 Q CA 0.661 56.475 55.803 0.018 0.000 0.905 332 Q CB 0.509 29.259 28.738 0.020 0.000 1.280 332 Q HN 0.610 nan 8.270 nan 0.000 0.426 333 K N 0.950 121.364 120.400 0.023 0.000 2.375 333 K HA 0.401 4.721 4.320 0.000 0.000 0.249 333 K C -0.539 176.077 176.600 0.027 0.000 0.942 333 K CA -0.491 55.810 56.287 0.023 0.000 0.806 333 K CB 1.373 33.886 32.500 0.022 0.000 1.227 333 K HN 0.560 nan 8.250 nan 0.000 0.430 334 S N 2.983 118.698 115.700 0.025 0.000 2.713 334 S HA 0.307 4.777 4.470 0.000 0.000 0.283 334 S C 1.419 176.034 174.600 0.025 0.000 1.161 334 S CA -0.794 57.422 58.200 0.027 0.000 0.999 334 S CB 0.706 63.921 63.200 0.025 0.000 1.039 334 S HN 0.687 nan 8.310 nan 0.000 0.548 335 I N 0.747 121.332 120.570 0.025 0.000 2.264 335 I HA -0.218 3.952 4.170 0.000 0.000 0.248 335 I C 2.883 179.011 176.117 0.018 0.000 1.111 335 I CA 1.551 62.863 61.300 0.021 0.000 1.382 335 I CB -0.434 37.580 38.000 0.022 0.000 1.060 335 I HN 0.800 nan 8.210 nan 0.000 0.418 336 Q N 1.110 120.921 119.800 0.019 0.000 1.993 336 Q HA -0.242 4.098 4.340 0.000 0.000 0.202 336 Q C 1.968 177.978 176.000 0.017 0.000 0.984 336 Q CA 1.835 57.648 55.803 0.017 0.000 0.837 336 Q CB 0.030 28.777 28.738 0.016 0.000 0.902 336 Q HN 0.449 nan 8.270 nan 0.000 0.423 337 E N -0.163 120.047 120.200 0.018 0.000 2.265 337 E HA -0.182 4.168 4.350 0.000 0.000 0.196 337 E C 1.710 178.323 176.600 0.020 0.000 0.996 337 E CA 0.576 56.987 56.400 0.018 0.000 0.832 337 E CB 0.018 29.728 29.700 0.018 0.000 0.756 337 E HN 0.368 nan 8.360 nan 0.000 0.491 338 I N 1.174 121.757 120.570 0.021 0.000 2.193 338 I HA -0.203 3.967 4.170 0.000 0.000 0.240 338 I C 2.276 178.408 176.117 0.025 0.000 1.084 338 I CA 1.272 62.586 61.300 0.024 0.000 1.365 338 I CB -1.029 36.983 38.000 0.020 0.000 1.064 338 I HN 0.133 nan 8.210 nan 0.000 0.410 339 Q N 0.757 120.569 119.800 0.020 0.000 2.226 339 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 339 Q C 1.655 177.668 176.000 0.021 0.000 0.975 339 Q CA 1.137 56.952 55.803 0.020 0.000 0.866 339 Q CB -0.343 28.404 28.738 0.015 0.000 0.915 339 Q HN 0.735 nan 8.270 nan 0.000 0.440 340 E N -0.242 119.970 120.200 0.019 0.000 2.445 340 E HA 0.071 4.421 4.350 0.000 0.000 0.189 340 E C 1.298 177.910 176.600 0.020 0.000 1.069 340 E CA -0.158 56.252 56.400 0.018 0.000 0.871 340 E CB -0.024 29.685 29.700 0.015 0.000 0.991 340 E HN 0.183 nan 8.360 nan 0.000 0.481 341 L N 0.736 121.974 121.223 0.024 0.000 1.893 341 L HA -0.035 4.305 4.340 0.000 0.000 0.218 341 L C 0.322 177.207 176.870 0.025 0.000 1.124 341 L CA 1.050 55.906 54.840 0.026 0.000 0.850 341 L CB -0.149 41.930 42.059 0.034 0.000 0.904 341 L HN 0.120 nan 8.230 nan 0.000 0.462 342 D N -0.078 120.340 120.400 0.031 0.000 2.639 342 D HA 0.052 4.692 4.640 0.000 0.000 0.233 342 D C 0.695 177.012 176.300 0.028 0.000 1.161 342 D CA 0.009 54.025 54.000 0.027 0.000 1.003 342 D CB 0.705 41.523 40.800 0.029 0.000 1.034 342 D HN 0.023 nan 8.370 nan 0.000 0.514 343 K N 0.662 121.076 120.400 0.023 0.000 2.362 343 K HA -0.107 4.214 4.320 0.000 0.000 0.200 343 K C 0.953 177.564 176.600 0.019 0.000 1.046 343 K CA 1.120 57.420 56.287 0.022 0.000 0.952 343 K CB 0.160 32.671 32.500 0.018 0.000 0.753 343 K HN 0.085 nan 8.250 nan 0.000 0.466 344 D N 0.771 121.181 120.400 0.017 0.000 2.144 344 D HA -0.125 4.515 4.640 0.000 0.000 0.200 344 D C -0.121 176.188 176.300 0.015 0.000 0.978 344 D CA 0.811 54.820 54.000 0.013 0.000 0.833 344 D CB -0.206 40.600 40.800 0.011 0.000 0.961 344 D HN 0.287 nan 8.370 nan 0.000 0.470 345 D N 1.019 121.429 120.400 0.017 0.000 2.348 345 D HA -0.053 4.587 4.640 0.000 0.000 0.259 345 D C 1.288 177.603 176.300 0.024 0.000 1.296 345 D CA 0.029 54.040 54.000 0.017 0.000 0.931 345 D CB 1.148 41.958 40.800 0.017 0.000 1.067 345 D HN 0.139 nan 8.370 nan 0.000 0.503 346 E N 2.605 122.817 120.200 0.020 0.000 2.058 346 E HA -0.237 4.113 4.350 0.000 0.000 0.194 346 E C 1.615 178.236 176.600 0.035 0.000 0.997 346 E CA 1.859 58.274 56.400 0.025 0.000 0.801 346 E CB -0.199 29.512 29.700 0.018 0.000 0.746 346 E HN 0.282 nan 8.360 nan 0.000 0.450 347 S N -0.559 115.157 115.700 0.027 0.000 2.359 347 S HA -0.159 4.311 4.470 0.000 0.000 0.222 347 S C 1.836 176.480 174.600 0.072 0.000 1.038 347 S CA 1.541 59.760 58.200 0.032 0.000 1.051 347 S CB -0.466 62.734 63.200 -0.001 0.000 0.944 347 S HN 0.355 nan 8.310 nan 0.000 0.433 348 L N 1.826 123.090 121.223 0.068 0.000 2.187 348 L HA 0.054 4.394 4.340 0.000 0.000 0.213 348 L C 2.618 179.584 176.870 0.159 0.000 1.100 348 L CA 1.485 56.410 54.840 0.141 0.000 0.765 348 L CB -1.284 40.835 42.059 0.100 0.000 0.904 348 L HN 0.368 nan 8.230 nan 0.000 0.437 349 R N -0.509 120.048 120.500 0.096 0.000 2.073 349 R HA -0.097 4.243 4.340 0.000 0.000 0.229 349 R C 2.159 178.504 176.300 0.074 0.000 1.120 349 R CA 0.785 56.928 56.100 0.071 0.000 0.967 349 R CB -0.057 30.271 30.300 0.046 0.000 0.862 349 R HN 0.361 nan 8.270 nan 0.000 0.436 350 K N -0.389 120.063 120.400 0.088 0.000 2.148 350 K HA -0.182 4.138 4.320 0.000 0.000 0.204 350 K C 1.896 178.570 176.600 0.123 0.000 1.050 350 K CA 1.224 57.562 56.287 0.084 0.000 0.942 350 K CB -0.147 32.400 32.500 0.078 0.000 0.724 350 K HN 0.156 nan 8.250 nan 0.000 0.446 351 Y N 1.817 122.124 120.300 0.010 0.000 2.286 351 Y HA -0.076 4.474 4.550 0.000 0.000 0.293 351 Y C 1.549 177.456 175.900 0.013 0.000 1.124 351 Y CA 1.340 59.447 58.100 0.011 0.000 1.178 351 Y CB 0.203 38.669 38.460 0.009 0.000 1.010 351 Y HN -0.167 nan 8.280 nan 0.000 0.536 352 K N 0.006 120.380 120.400 -0.045 0.000 2.288 352 K HA -0.134 4.186 4.320 0.000 0.000 0.201 352 K C 1.959 178.502 176.600 -0.095 0.000 1.048 352 K CA 1.260 57.467 56.287 -0.133 0.000 0.956 352 K CB -0.000 32.488 32.500 -0.019 0.000 0.746 352 K HN 0.382 nan 8.250 nan 0.000 0.461 353 E N 0.569 120.745 120.200 -0.039 0.000 2.112 353 E HA -0.081 4.269 4.350 0.000 0.000 0.190 353 E C 1.845 178.426 176.600 -0.032 0.000 0.979 353 E CA 0.714 57.102 56.400 -0.021 0.000 0.814 353 E CB 0.094 29.798 29.700 0.005 0.000 0.762 353 E HN 0.302 nan 8.360 nan 0.000 0.460 354 A N 0.594 123.389 122.820 -0.042 0.000 1.930 354 A HA -0.107 4.213 4.320 0.000 0.000 0.217 354 A C 2.041 179.586 177.584 -0.065 0.000 1.175 354 A CA 0.961 52.977 52.037 -0.034 0.000 0.627 354 A CB -0.406 18.590 19.000 -0.006 0.000 0.815 354 A HN 0.272 nan 8.150 nan 0.000 0.443 355 L N -1.261 119.873 121.223 -0.149 0.000 2.375 355 L HA 0.094 4.434 4.340 0.000 0.000 0.215 355 L C 2.063 178.891 176.870 -0.069 0.000 1.108 355 L CA 0.384 55.137 54.840 -0.145 0.000 0.830 355 L CB -0.140 41.743 42.059 -0.293 0.000 0.959 355 L HN 0.319 nan 8.230 nan 0.000 0.457 356 L N -1.396 119.792 121.223 -0.059 0.000 2.500 356 L HA 0.380 4.720 4.340 0.000 0.000 0.219 356 L C 1.163 178.037 176.870 0.006 0.000 1.057 356 L CA 0.427 55.258 54.840 -0.015 0.000 0.854 356 L CB -0.016 42.029 42.059 -0.024 0.000 1.078 356 L HN 0.343 nan 8.230 nan 0.000 0.480 357 G N 1.585 110.383 108.800 -0.004 0.000 2.627 357 G HA2 -0.165 3.795 3.960 0.000 0.000 0.214 357 G HA3 -0.165 3.795 3.960 0.000 0.000 0.214 357 G C -0.675 174.222 174.900 -0.004 0.000 1.331 357 G CA -0.263 44.836 45.100 -0.001 0.000 0.891 357 G HN 0.387 nan 8.290 nan 0.000 0.539 358 R N -2.009 118.488 120.500 -0.006 0.000 2.739 358 R HA 0.747 5.087 4.340 0.000 0.000 0.271 358 R C -0.599 175.695 176.300 -0.010 0.000 1.010 358 R CA -0.393 55.704 56.100 -0.006 0.000 0.897 358 R CB 1.732 32.029 30.300 -0.004 0.000 1.236 358 R HN 1.976 nan 8.270 nan 0.000 0.466 359 V N -0.285 119.624 119.914 -0.008 0.000 3.434 359 V HA -0.192 3.928 4.120 0.000 0.000 0.459 359 V C 0.488 176.575 176.094 -0.012 0.000 0.681 359 V CA 0.298 62.592 62.300 -0.010 0.000 1.967 359 V CB -1.490 30.325 31.823 -0.015 0.000 2.417 359 V HN 1.254 nan 8.190 nan 0.000 0.495 360 A N 4.858 127.674 122.820 -0.007 0.000 2.622 360 A HA 0.351 4.671 4.320 0.000 0.000 0.235 360 A C 0.881 178.459 177.584 -0.009 0.000 1.013 360 A CA 0.754 52.788 52.037 -0.004 0.000 0.765 360 A CB 0.226 19.226 19.000 -0.001 0.000 0.921 360 A HN 2.292 nan 8.150 nan 0.000 0.506 361 V N 2.218 122.128 119.914 -0.007 0.000 3.209 361 V HA 0.238 4.358 4.120 0.000 0.000 0.305 361 V C 1.390 177.476 176.094 -0.014 0.000 1.127 361 V CA 0.375 62.667 62.300 -0.012 0.000 1.235 361 V CB -0.328 31.492 31.823 -0.005 0.000 0.987 361 V HN 1.635 nan 8.190 nan 0.000 0.499 362 S N 3.704 119.391 115.700 -0.021 0.000 2.455 362 S HA 0.188 4.658 4.470 0.000 0.000 0.199 362 S C 1.072 175.664 174.600 -0.013 0.000 1.169 362 S CA 0.539 58.727 58.200 -0.020 0.000 1.503 362 S CB -0.749 62.434 63.200 -0.029 0.000 0.960 362 S HN 2.023 nan 8.310 nan 0.000 0.385 363 A N 0.704 123.516 122.820 -0.014 0.000 2.322 363 A HA 0.524 4.844 4.320 0.000 0.000 0.269 363 A C 0.728 178.311 177.584 -0.002 0.000 1.094 363 A CA 0.133 52.165 52.037 -0.008 0.000 0.807 363 A CB 0.444 19.438 19.000 -0.011 0.000 1.047 363 A HN 0.751 nan 8.150 nan 0.000 0.487 364 D N 0.003 120.404 120.400 0.002 0.000 2.409 364 D HA 0.046 4.686 4.640 0.000 0.000 0.301 364 D C -1.011 175.296 176.300 0.012 0.000 1.095 364 D CA 0.707 54.712 54.000 0.008 0.000 0.929 364 D CB -0.545 40.260 40.800 0.008 0.000 1.623 364 D HN 0.351 nan 8.370 nan 0.000 0.506 365 P HA -0.101 nan 4.420 nan 0.000 0.202 365 P C 1.426 178.735 177.300 0.014 0.000 1.189 365 P CA 0.915 64.022 63.100 0.011 0.000 0.921 365 P CB -0.209 31.496 31.700 0.009 0.000 0.756 366 N N -0.123 118.584 118.700 0.011 0.000 2.024 366 N HA -0.109 4.631 4.740 0.000 0.000 0.189 366 N C -0.045 175.475 175.510 0.016 0.000 1.095 366 N CA 0.964 54.022 53.050 0.013 0.000 0.890 366 N CB -0.634 37.858 38.487 0.008 0.000 1.050 366 N HN -0.244 nan 8.380 nan 0.000 0.429 367 V N 3.355 123.276 119.914 0.011 0.000 3.178 367 V HA -0.124 3.996 4.120 0.000 0.000 0.282 367 V C -1.891 174.216 176.094 0.023 0.000 1.226 367 V CA -0.085 62.222 62.300 0.011 0.000 1.314 367 V CB -1.036 30.787 31.823 0.001 0.000 0.775 367 V HN 0.520 nan 8.190 nan 0.000 0.409 368 P HA 0.028 nan 4.420 nan 0.000 0.271 368 P C 0.948 178.284 177.300 0.061 0.000 1.238 368 P CA -0.079 63.055 63.100 0.057 0.000 0.794 368 P CB 0.556 32.302 31.700 0.077 0.000 0.959 369 N N 0.130 118.881 118.700 0.085 0.000 2.043 369 N HA -0.110 4.630 4.740 0.000 0.000 0.193 369 N C -0.106 175.440 175.510 0.061 0.000 1.037 369 N CA 1.487 54.586 53.050 0.081 0.000 0.851 369 N CB -0.386 38.170 38.487 0.114 0.000 1.027 369 N HN 0.150 nan 8.380 nan 0.000 0.422 370 V N 0.176 120.127 119.914 0.062 0.000 2.581 370 V HA 0.539 4.659 4.120 0.000 0.000 0.303 370 V C -0.617 175.478 176.094 0.001 0.000 1.041 370 V CA -0.913 61.364 62.300 -0.038 0.000 0.907 370 V CB 1.689 33.269 31.823 -0.406 0.000 0.994 370 V HN 0.021 nan 8.190 nan 0.000 0.442 371 V N 5.519 125.422 119.914 -0.018 0.000 2.532 371 V HA 0.483 4.603 4.120 0.000 0.000 0.294 371 V C -0.694 175.356 176.094 -0.073 0.000 1.036 371 V CA -0.327 61.951 62.300 -0.036 0.000 0.876 371 V CB 2.098 33.901 31.823 -0.032 0.000 1.012 371 V HN 0.640 nan 8.190 nan 0.000 0.432 372 V N 7.314 127.132 119.914 -0.159 0.000 2.372 372 V HA 0.214 4.334 4.120 0.000 0.000 0.261 372 V C 1.530 177.490 176.094 -0.224 0.000 1.055 372 V CA 0.567 62.702 62.300 -0.275 0.000 0.930 372 V CB 0.467 31.918 31.823 -0.619 0.000 1.031 372 V HN 1.019 nan 8.190 nan 0.000 0.479 373 T N 3.694 118.155 114.554 -0.156 0.000 2.588 373 T HA 0.118 4.468 4.350 0.000 0.000 0.261 373 T C 0.859 175.459 174.700 -0.168 0.000 1.069 373 T CA 1.498 63.516 62.100 -0.137 0.000 1.172 373 T CB -0.048 68.757 68.868 -0.105 0.000 0.863 373 T HN 0.894 nan 8.240 nan 0.000 0.408 374 G N -0.414 108.287 108.800 -0.166 0.000 2.623 374 G HA2 0.568 4.528 3.960 0.000 0.000 0.290 374 G HA3 0.568 4.528 3.960 0.000 0.000 0.290 374 G C -2.324 172.478 174.900 -0.163 0.000 1.437 374 G CA -0.726 44.267 45.100 -0.178 0.000 0.798 374 G HN 0.263 nan 8.290 nan 0.000 0.488 375 L N 0.407 121.528 121.223 -0.170 0.000 2.341 375 L HA 0.792 5.132 4.340 0.000 0.000 0.278 375 L C -0.112 176.696 176.870 -0.103 0.000 1.005 375 L CA -0.255 54.502 54.840 -0.139 0.000 0.818 375 L CB 2.324 44.282 42.059 -0.168 0.000 1.259 375 L HN 0.529 nan 8.230 nan 0.000 0.418 376 T N 5.075 119.589 114.554 -0.067 0.000 2.812 376 T HA 0.401 4.751 4.350 0.000 0.000 0.282 376 T C -0.898 173.801 174.700 -0.001 0.000 0.990 376 T CA -0.312 61.769 62.100 -0.032 0.000 0.960 376 T CB 1.243 70.097 68.868 -0.024 0.000 0.948 376 T HN 0.388 nan 8.240 nan 0.000 0.438 377 L N 5.828 127.073 121.223 0.036 0.000 2.312 377 L HA 0.412 4.752 4.340 0.000 0.000 0.287 377 L C -0.437 176.499 176.870 0.110 0.000 1.091 377 L CA -0.195 54.708 54.840 0.106 0.000 0.846 377 L CB 0.011 42.153 42.059 0.139 0.000 1.219 377 L HN 0.433 nan 8.230 nan 0.000 0.439 378 V N 5.495 125.472 119.914 0.104 0.000 2.387 378 V HA 0.147 4.267 4.120 0.000 0.000 0.260 378 V C 0.393 176.573 176.094 0.142 0.000 1.054 378 V CA -0.248 62.101 62.300 0.082 0.000 0.967 378 V CB 0.280 32.123 31.823 0.033 0.000 1.036 378 V HN 0.907 nan 8.190 nan 0.000 0.481 379 C N 4.686 124.066 119.300 0.134 0.000 2.498 379 C HA 0.591 5.051 4.460 0.000 0.000 0.316 379 C C 1.694 176.754 174.990 0.117 0.000 1.209 379 C CA 0.216 59.342 59.018 0.180 0.000 1.518 379 C CB 1.715 29.594 27.740 0.232 0.000 2.147 379 C HN 0.976 nan 8.230 nan 0.000 0.483 380 S N 2.577 118.356 115.700 0.131 0.000 2.456 380 S HA -0.066 4.404 4.470 0.000 0.000 0.224 380 S C 1.754 176.414 174.600 0.101 0.000 1.035 380 S CA 1.357 59.612 58.200 0.092 0.000 0.940 380 S CB -0.265 62.986 63.200 0.085 0.000 0.799 380 S HN 0.855 nan 8.310 nan 0.000 0.508 381 S N 1.634 117.442 115.700 0.179 0.000 2.377 381 S HA 0.412 4.882 4.470 0.000 0.000 0.223 381 S C 0.865 175.542 174.600 0.129 0.000 1.030 381 S CA 0.459 58.806 58.200 0.244 0.000 0.970 381 S CB -0.644 62.816 63.200 0.433 0.000 0.830 381 S HN 0.795 nan 8.310 nan 0.000 0.473 382 A N 3.373 126.179 122.820 -0.024 0.000 2.289 382 A HA 0.625 4.945 4.320 0.000 0.000 0.298 382 A C -2.199 175.194 177.584 -0.319 0.000 1.208 382 A CA -1.616 50.080 52.037 -0.569 0.000 0.845 382 A CB 0.221 18.561 19.000 -1.101 0.000 1.125 382 A HN 0.477 nan 8.150 nan 0.000 0.517 383 P HA 0.421 nan 4.420 nan 0.000 0.272 383 P C 0.513 177.717 177.300 -0.161 0.000 1.240 383 P CA 1.054 64.050 63.100 -0.172 0.000 0.791 383 P CB 0.551 32.165 31.700 -0.143 0.000 0.978 384 G N 1.593 110.334 108.800 -0.099 0.000 2.825 384 G HA2 -0.097 3.863 3.960 0.000 0.000 0.684 384 G HA3 -0.097 3.863 3.960 0.000 0.000 0.684 384 G C -2.740 172.122 174.900 -0.064 0.000 1.528 384 G CA -0.736 44.318 45.100 -0.077 0.000 0.963 384 G HN 0.696 nan 8.290 nan 0.000 0.577 385 P HA 0.563 nan 4.420 nan 0.000 0.293 385 P C -0.704 176.594 177.300 -0.003 0.000 1.300 385 P CA -0.522 62.567 63.100 -0.020 0.000 0.792 385 P CB 1.270 32.959 31.700 -0.017 0.000 0.925 386 L N 2.981 124.214 121.223 0.018 0.000 2.295 386 L HA 0.593 4.933 4.340 0.000 0.000 0.285 386 L C 0.712 177.615 176.870 0.055 0.000 1.035 386 L CA 0.216 55.094 54.840 0.063 0.000 0.806 386 L CB 0.894 43.014 42.059 0.102 0.000 1.214 386 L HN 0.475 nan 8.230 nan 0.000 0.426 387 E N 2.786 123.030 120.200 0.073 0.000 2.454 387 E HA 0.595 4.945 4.350 0.000 0.000 0.279 387 E C -1.974 174.653 176.600 0.045 0.000 1.029 387 E CA -0.651 55.763 56.400 0.024 0.000 0.831 387 E CB 2.125 31.825 29.700 -0.001 0.000 1.405 387 E HN 0.467 nan 8.360 nan 0.000 0.463 388 L N 2.173 123.386 121.223 -0.016 0.000 2.404 388 L HA 0.336 4.676 4.340 0.000 0.000 0.272 388 L C -0.579 176.294 176.870 0.005 0.000 0.980 388 L CA -0.849 54.023 54.840 0.052 0.000 0.836 388 L CB 1.753 43.782 42.059 -0.049 0.000 1.238 388 L HN 0.398 nan 8.230 nan 0.000 0.408 389 D N 4.676 125.113 120.400 0.062 0.000 2.435 389 D HA 0.149 4.789 4.640 0.000 0.000 0.230 389 D C 0.597 176.891 176.300 -0.011 0.000 1.215 389 D CA -0.176 53.820 54.000 -0.006 0.000 0.947 389 D CB 0.923 41.720 40.800 -0.005 0.000 1.048 389 D HN 0.489 nan 8.370 nan 0.000 0.512 390 L N 3.613 124.728 121.223 -0.180 0.000 2.933 390 L HA 0.023 4.363 4.340 0.000 0.000 0.258 390 L C 0.877 177.632 176.870 -0.193 0.000 1.253 390 L CA 0.120 54.761 54.840 -0.332 0.000 1.096 390 L CB -1.019 40.691 42.059 -0.580 0.000 1.432 390 L HN 0.308 nan 8.230 nan 0.000 0.418 391 T N -2.921 111.581 114.554 -0.087 0.000 2.770 391 T HA 0.677 5.027 4.350 0.000 0.000 0.283 391 T C 0.661 175.353 174.700 -0.013 0.000 0.988 391 T CA 0.013 62.080 62.100 -0.056 0.000 0.957 391 T CB 2.307 71.145 68.868 -0.049 0.000 0.930 391 T HN 0.447 nan 8.240 nan 0.000 0.443 392 G N 4.205 113.001 108.800 -0.007 0.000 2.523 392 G HA2 -0.247 3.713 3.960 0.000 0.000 0.271 392 G HA3 -0.247 3.713 3.960 0.000 0.000 0.271 392 G C -0.238 174.692 174.900 0.050 0.000 1.146 392 G CA -0.004 45.107 45.100 0.019 0.000 0.961 392 G HN 1.409 nan 8.290 nan 0.000 0.549 393 D N 1.827 122.264 120.400 0.062 0.000 2.661 393 D HA 0.109 4.749 4.640 0.000 0.000 0.244 393 D C 1.249 177.658 176.300 0.182 0.000 1.196 393 D CA 0.772 54.829 54.000 0.095 0.000 0.881 393 D CB 0.560 41.400 40.800 0.066 0.000 1.141 393 D HN 0.568 nan 8.370 nan 0.000 0.530 394 L N 0.910 122.265 121.223 0.220 0.000 2.840 394 L HA -0.017 4.323 4.340 0.000 0.000 0.249 394 L C 2.053 179.193 176.870 0.449 0.000 1.119 394 L CA -0.349 54.723 54.840 0.386 0.000 0.930 394 L CB 0.149 42.304 42.059 0.160 0.000 1.295 394 L HN 0.214 nan 8.230 nan 0.000 0.534 395 E N 1.007 121.371 120.200 0.273 0.000 2.118 395 E HA -0.210 4.140 4.350 0.000 0.000 0.195 395 E C 2.203 178.961 176.600 0.263 0.000 0.992 395 E CA 1.713 58.256 56.400 0.238 0.000 0.804 395 E CB -0.326 29.464 29.700 0.150 0.000 0.741 395 E HN 0.520 nan 8.360 nan 0.000 0.458 396 S N 0.854 116.680 115.700 0.211 0.000 2.400 396 S HA -0.225 4.245 4.470 0.000 0.000 0.234 396 S C 1.965 176.660 174.600 0.157 0.000 1.049 396 S CA 1.339 59.608 58.200 0.115 0.000 1.039 396 S CB -0.929 62.265 63.200 -0.009 0.000 0.856 396 S HN 0.164 nan 8.310 nan 0.000 0.465 397 F N 2.224 122.311 119.950 0.229 0.000 2.307 397 F HA 0.056 4.583 4.527 0.000 0.000 0.301 397 F C 2.391 178.398 175.800 0.345 0.000 1.076 397 F CA 1.056 59.266 58.000 0.350 0.000 1.383 397 F CB -0.355 38.934 39.000 0.482 0.000 1.055 397 F HN 0.207 nan 8.300 nan 0.000 0.526 398 K N -0.282 120.370 120.400 0.421 0.000 2.486 398 K HA -0.058 4.262 4.320 0.000 0.000 0.194 398 K C 1.558 178.283 176.600 0.209 0.000 1.033 398 K CA 0.625 57.087 56.287 0.292 0.000 1.004 398 K CB 0.049 32.677 32.500 0.214 0.000 0.798 398 K HN 0.178 nan 8.250 nan 0.000 0.495 399 K N 0.407 120.920 120.400 0.188 0.000 2.477 399 K HA 0.101 4.421 4.320 0.000 0.000 0.208 399 K C -0.315 176.347 176.600 0.104 0.000 1.117 399 K CA -0.002 56.358 56.287 0.121 0.000 1.039 399 K CB 0.883 33.431 32.500 0.081 0.000 0.937 399 K HN 0.086 nan 8.250 nan 0.000 0.570 400 Q N 0.630 120.519 119.800 0.148 0.000 2.235 400 Q HA 0.258 4.598 4.340 0.000 0.000 0.250 400 Q C -0.792 175.311 176.000 0.171 0.000 0.909 400 Q CA -0.179 55.676 55.803 0.087 0.000 0.910 400 Q CB 2.030 30.805 28.738 0.061 0.000 1.223 400 Q HN -0.077 nan 8.270 nan 0.000 0.432 401 S N 1.446 117.156 115.700 0.017 0.000 2.549 401 S HA 0.644 5.114 4.470 0.000 0.000 0.297 401 S C -1.127 173.422 174.600 -0.085 0.000 1.115 401 S CA -0.528 57.724 58.200 0.086 0.000 1.059 401 S CB 0.590 63.819 63.200 0.047 0.000 1.046 401 S HN 0.352 nan 8.310 nan 0.000 0.506 402 F N 1.528 121.619 119.950 0.235 0.000 2.539 402 F HA 0.495 5.022 4.527 0.000 0.000 0.318 402 F C 0.049 175.986 175.800 0.227 0.000 1.135 402 F CA -0.818 57.341 58.000 0.265 0.000 0.915 402 F CB 1.648 40.897 39.000 0.417 0.000 1.176 402 F HN 0.390 nan 8.300 nan 0.000 0.440 403 V N 2.241 122.365 119.914 0.350 0.000 2.850 403 V HA 0.888 5.008 4.120 0.000 0.000 0.315 403 V C -1.512 174.800 176.094 0.362 0.000 1.064 403 V CA -0.922 61.550 62.300 0.287 0.000 0.979 403 V CB 1.984 33.947 31.823 0.234 0.000 1.039 403 V HN 0.644 nan 8.190 nan 0.000 0.452 404 L N 2.197 123.517 121.223 0.161 0.000 2.639 404 L HA 0.492 4.832 4.340 0.000 0.000 0.264 404 L C -0.356 176.247 176.870 -0.444 0.000 0.948 404 L CA -0.579 54.259 54.840 -0.003 0.000 0.912 404 L CB 1.615 43.702 42.059 0.048 0.000 1.294 404 L HN 1.053 nan 8.230 nan 0.000 0.412 405 K N 3.171 122.801 120.400 -1.283 0.000 2.559 405 K HA 0.045 4.365 4.320 0.000 0.000 0.279 405 K C -0.017 176.273 176.600 -0.517 0.000 0.967 405 K CA 0.305 55.939 56.287 -1.088 0.000 1.000 405 K CB 0.505 31.901 32.500 -1.840 0.000 0.890 405 K HN 0.791 nan 8.250 nan 0.000 0.501 406 E N 2.564 122.570 120.200 -0.323 0.000 2.398 406 E HA 0.114 4.465 4.350 0.000 0.000 0.263 406 E C 0.476 176.998 176.600 -0.131 0.000 1.046 406 E CA -0.045 56.251 56.400 -0.174 0.000 0.908 406 E CB 0.497 30.132 29.700 -0.107 0.000 0.963 406 E HN 0.787 nan 8.360 nan 0.000 0.431 407 G N 1.881 110.641 108.800 -0.068 0.000 2.416 407 G HA2 -0.289 3.671 3.960 0.000 0.000 0.301 407 G HA3 -0.289 3.671 3.960 0.000 0.000 0.301 407 G C 0.269 175.174 174.900 0.009 0.000 0.985 407 G CA 0.487 45.578 45.100 -0.014 0.000 0.934 407 G HN 0.879 nan 8.290 nan 0.000 0.513 408 V N -3.019 116.898 119.914 0.004 0.000 2.567 408 V HA 0.705 4.825 4.120 0.000 0.000 0.289 408 V C 0.496 176.709 176.094 0.199 0.000 1.049 408 V CA -1.453 60.892 62.300 0.076 0.000 0.969 408 V CB 1.875 33.738 31.823 0.067 0.000 0.995 408 V HN 0.308 nan 8.190 nan 0.000 0.471 409 E N 2.995 123.312 120.200 0.195 0.000 2.257 409 E HA 0.433 4.783 4.350 0.000 0.000 0.278 409 E C -0.833 175.945 176.600 0.295 0.000 1.049 409 E CA -0.087 56.440 56.400 0.212 0.000 0.876 409 E CB 0.443 30.215 29.700 0.122 0.000 1.035 409 E HN 0.794 nan 8.360 nan 0.000 0.419 410 Y N 1.985 122.336 120.300 0.084 0.000 2.805 410 Y HA 0.728 5.278 4.550 0.000 0.000 0.323 410 Y C -1.017 174.921 175.900 0.063 0.000 1.279 410 Y CA -1.665 56.488 58.100 0.088 0.000 1.103 410 Y CB 1.094 39.623 38.460 0.116 0.000 1.324 410 Y HN 0.417 nan 8.280 nan 0.000 0.498 411 R N 1.016 121.509 120.500 -0.011 0.000 2.634 411 R HA 0.646 4.986 4.340 0.000 0.000 0.263 411 R C -2.291 174.008 176.300 -0.001 0.000 1.060 411 R CA -0.645 55.370 56.100 -0.142 0.000 0.898 411 R CB 1.841 32.080 30.300 -0.101 0.000 1.253 411 R HN 0.884 nan 8.270 nan 0.000 0.461 412 I N 2.499 123.011 120.570 -0.096 0.000 2.460 412 I HA 0.373 4.543 4.170 0.000 0.000 0.298 412 I C -0.296 175.737 176.117 -0.139 0.000 0.989 412 I CA -0.769 60.481 61.300 -0.083 0.000 1.173 412 I CB 1.914 39.810 38.000 -0.174 0.000 1.338 412 I HN 0.451 nan 8.210 nan 0.000 0.456 413 K N 7.154 127.501 120.400 -0.089 0.000 2.464 413 K HA 0.525 4.845 4.320 0.000 0.000 0.252 413 K C -1.093 175.486 176.600 -0.035 0.000 1.000 413 K CA -0.460 55.781 56.287 -0.077 0.000 0.951 413 K CB 0.763 33.235 32.500 -0.046 0.000 1.183 413 K HN 0.554 nan 8.250 nan 0.000 0.445 414 I N 2.956 123.540 120.570 0.023 0.000 2.371 414 I HA 0.112 4.282 4.170 0.000 0.000 0.290 414 I C -0.275 175.959 176.117 0.196 0.000 1.028 414 I CA -0.327 61.030 61.300 0.095 0.000 1.345 414 I CB 1.685 39.803 38.000 0.197 0.000 1.407 414 I HN 0.501 nan 8.210 nan 0.000 0.501 415 S N 6.971 122.742 115.700 0.117 0.000 2.596 415 S HA 0.669 5.139 4.470 0.000 0.000 0.318 415 S C -0.562 174.127 174.600 0.148 0.000 1.097 415 S CA -0.676 57.599 58.200 0.125 0.000 1.080 415 S CB 0.759 63.955 63.200 -0.007 0.000 0.991 415 S HN 0.470 nan 8.310 nan 0.000 0.471 416 F N 0.363 120.232 119.950 -0.135 0.000 2.691 416 F HA 0.838 5.365 4.527 0.000 0.000 0.334 416 F C -0.489 175.256 175.800 -0.092 0.000 1.107 416 F CA -1.848 56.051 58.000 -0.168 0.000 0.991 416 F CB 1.115 39.980 39.000 -0.224 0.000 1.400 416 F HN 0.458 nan 8.300 nan 0.000 0.503 417 R N 0.973 121.418 120.500 -0.092 0.000 2.522 417 R HA 0.695 5.035 4.340 0.000 0.000 0.283 417 R C -2.440 173.850 176.300 -0.017 0.000 1.074 417 R CA -0.656 55.347 56.100 -0.162 0.000 0.925 417 R CB 2.240 32.453 30.300 -0.144 0.000 1.205 417 R HN 0.719 nan 8.270 nan 0.000 0.436 418 V N 4.736 124.666 119.914 0.027 0.000 2.483 418 V HA 0.340 4.460 4.120 0.000 0.000 0.295 418 V C 0.072 176.191 176.094 0.042 0.000 1.035 418 V CA -0.625 61.734 62.300 0.098 0.000 0.896 418 V CB 1.687 33.648 31.823 0.229 0.000 0.986 418 V HN 0.841 nan 8.190 nan 0.000 0.447 419 N N 2.700 121.423 118.700 0.038 0.000 2.684 419 N HA 0.150 4.890 4.740 0.000 0.000 0.220 419 N C 1.511 177.038 175.510 0.028 0.000 1.037 419 N CA 0.289 53.350 53.050 0.018 0.000 0.975 419 N CB 0.461 38.955 38.487 0.010 0.000 1.426 419 N HN 0.463 nan 8.380 nan 0.000 0.450 420 R N 0.463 120.987 120.500 0.040 0.000 2.039 420 R HA 0.231 4.571 4.340 0.000 0.000 0.218 420 R C 1.226 177.555 176.300 0.047 0.000 1.220 420 R CA 0.693 56.816 56.100 0.039 0.000 0.993 420 R CB 0.124 30.447 30.300 0.039 0.000 0.881 420 R HN 0.123 nan 8.270 nan 0.000 0.450 421 E N 0.127 120.362 120.200 0.059 0.000 2.819 421 E HA 0.321 4.671 4.350 0.000 0.000 0.241 421 E C -0.433 176.214 176.600 0.077 0.000 0.987 421 E CA -0.732 55.704 56.400 0.062 0.000 1.024 421 E CB 0.837 30.574 29.700 0.061 0.000 1.448 421 E HN -0.017 nan 8.360 nan 0.000 0.484 422 I N 1.413 122.028 120.570 0.075 0.000 2.440 422 I HA 0.102 4.272 4.170 0.000 0.000 0.294 422 I C -0.391 175.783 176.117 0.095 0.000 0.995 422 I CA -0.658 60.691 61.300 0.082 0.000 1.306 422 I CB 1.508 39.542 38.000 0.056 0.000 1.407 422 I HN 0.105 nan 8.210 nan 0.000 0.501 423 V N 4.721 124.701 119.914 0.111 0.000 2.348 423 V HA 0.186 4.306 4.120 0.000 0.000 0.270 423 V C 0.330 176.477 176.094 0.089 0.000 1.037 423 V CA -0.449 61.918 62.300 0.113 0.000 0.872 423 V CB 0.909 32.797 31.823 0.109 0.000 1.002 423 V HN 0.715 nan 8.190 nan 0.000 0.464 424 S N 4.356 120.112 115.700 0.094 0.000 2.411 424 S HA 0.547 5.017 4.470 0.000 0.000 0.294 424 S C 1.005 175.651 174.600 0.076 0.000 1.115 424 S CA 0.411 58.655 58.200 0.072 0.000 1.071 424 S CB 0.085 63.337 63.200 0.087 0.000 0.967 424 S HN 1.846 nan 8.310 nan 0.000 0.488 425 G N 5.495 114.307 108.800 0.020 0.000 2.359 425 G HA2 -0.260 3.700 3.960 0.000 0.000 0.298 425 G HA3 -0.260 3.700 3.960 0.000 0.000 0.298 425 G C -0.045 174.872 174.900 0.029 0.000 1.030 425 G CA 0.419 45.519 45.100 0.000 0.000 1.149 425 G HN 0.757 nan 8.290 nan 0.000 0.512 426 M N 0.619 120.232 119.600 0.022 0.000 2.217 426 M HA 0.409 4.889 4.480 0.000 0.000 0.352 426 M C 0.740 177.053 176.300 0.021 0.000 1.376 426 M CA 0.079 55.409 55.300 0.049 0.000 1.107 426 M CB 0.148 32.732 32.600 -0.027 0.000 1.723 426 M HN 0.454 nan 8.290 nan 0.000 0.461 427 K N 4.408 124.860 120.400 0.087 0.000 2.328 427 K HA 0.336 4.656 4.320 0.000 0.000 0.246 427 K C -1.774 174.885 176.600 0.098 0.000 0.955 427 K CA -0.956 55.377 56.287 0.076 0.000 0.817 427 K CB 1.709 34.228 32.500 0.031 0.000 1.208 427 K HN 0.595 nan 8.250 nan 0.000 0.432 428 Y N 3.256 123.514 120.300 -0.070 0.000 2.385 428 Y HA 0.408 4.958 4.550 0.000 0.000 0.341 428 Y C -1.096 174.711 175.900 -0.154 0.000 0.965 428 Y CA -1.273 56.596 58.100 -0.385 0.000 1.180 428 Y CB 0.603 38.827 38.460 -0.394 0.000 1.139 428 Y HN 0.545 nan 8.280 nan 0.000 0.502 429 I N 6.717 126.912 120.570 -0.625 0.000 2.321 429 I HA 0.298 4.468 4.170 0.000 0.000 0.291 429 I C -0.475 175.186 176.117 -0.760 0.000 0.998 429 I CA -0.560 60.398 61.300 -0.570 0.000 1.227 429 I CB 1.491 39.318 38.000 -0.289 0.000 1.368 429 I HN 0.558 nan 8.210 nan 0.000 0.466 430 Q N 6.351 125.723 119.800 -0.713 0.000 2.320 430 Q HA 0.348 4.688 4.340 0.000 0.000 0.268 430 Q C -1.443 174.339 176.000 -0.364 0.000 1.023 430 Q CA -0.806 54.709 55.803 -0.480 0.000 0.744 430 Q CB 1.033 29.557 28.738 -0.357 0.000 1.246 430 Q HN 0.616 nan 8.270 nan 0.000 0.462 431 H N 1.345 120.300 119.070 -0.192 0.000 2.562 431 H HA 0.334 4.890 4.556 0.000 0.000 0.314 431 H C -0.592 174.659 175.328 -0.128 0.000 1.079 431 H CA -0.129 55.833 56.048 -0.144 0.000 1.349 431 H CB 1.548 31.285 29.762 -0.041 0.000 1.432 431 H HN 0.352 nan 8.280 nan 0.000 0.479 432 T N 3.772 118.269 114.554 -0.095 0.000 2.749 432 T HA 0.305 4.655 4.350 0.000 0.000 0.287 432 T C -0.601 174.039 174.700 -0.099 0.000 0.970 432 T CA -0.505 61.528 62.100 -0.111 0.000 0.980 432 T CB 0.148 68.899 68.868 -0.194 0.000 0.924 432 T HN 0.387 nan 8.240 nan 0.000 0.456 433 Y N 1.672 121.961 120.300 -0.018 0.000 2.509 433 Y HA 0.669 5.219 4.550 0.000 0.000 0.341 433 Y C 0.495 176.449 175.900 0.090 0.000 1.038 433 Y CA -1.199 56.914 58.100 0.022 0.000 1.089 433 Y CB 1.789 40.237 38.460 -0.021 0.000 1.241 433 Y HN 0.457 nan 8.280 nan 0.000 0.468 434 R N 2.640 123.276 120.500 0.226 0.000 2.850 434 R HA 0.338 4.678 4.340 0.000 0.000 0.266 434 R C -1.492 174.849 176.300 0.068 0.000 1.782 434 R CA -0.920 55.236 56.100 0.092 0.000 1.310 434 R CB -0.247 30.087 30.300 0.056 0.000 1.337 434 R HN 0.657 nan 8.270 nan 0.000 0.546 435 K N 2.514 122.952 120.400 0.063 0.000 3.224 435 K HA -0.120 4.200 4.320 0.000 0.000 0.270 435 K C 0.280 176.934 176.600 0.091 0.000 1.165 435 K CA 0.559 56.872 56.287 0.042 0.000 0.801 435 K CB -1.758 30.749 32.500 0.012 0.000 1.286 435 K HN 1.061 nan 8.250 nan 0.000 0.500 436 G N -0.396 108.494 108.800 0.149 0.000 2.323 436 G HA2 -0.248 3.712 3.960 0.000 0.000 0.292 436 G HA3 -0.248 3.712 3.960 0.000 0.000 0.292 436 G C -0.048 175.049 174.900 0.328 0.000 1.040 436 G CA 0.227 45.447 45.100 0.201 0.000 0.942 436 G HN 0.424 nan 8.290 nan 0.000 0.506 437 V N -0.429 119.707 119.914 0.370 0.000 2.454 437 V HA 0.670 4.790 4.120 0.000 0.000 0.267 437 V C 0.673 176.611 176.094 -0.260 0.000 0.993 437 V CA -0.469 61.873 62.300 0.069 0.000 0.836 437 V CB 0.941 32.784 31.823 0.033 0.000 1.055 437 V HN 0.878 nan 8.190 nan 0.000 0.452 438 K N 4.564 124.528 120.400 -0.727 0.000 2.319 438 K HA 0.232 4.552 4.320 0.000 0.000 0.277 438 K C 0.533 176.882 176.600 -0.418 0.000 1.111 438 K CA 0.775 56.446 56.287 -1.027 0.000 1.093 438 K CB -0.476 31.529 32.500 -0.826 0.000 0.910 438 K HN 0.968 nan 8.250 nan 0.000 0.452 439 I N -1.857 118.528 120.570 -0.308 0.000 3.914 439 I HA 0.412 4.582 4.170 0.000 0.000 0.333 439 I C -0.200 175.822 176.117 -0.160 0.000 1.449 439 I CA -0.331 60.869 61.300 -0.166 0.000 1.135 439 I CB 0.182 38.136 38.000 -0.077 0.000 1.073 439 I HN 0.524 nan 8.210 nan 0.000 0.401 440 D N 1.423 121.703 120.400 -0.200 0.000 2.625 440 D HA 0.289 4.929 4.640 0.000 0.000 0.203 440 D C -1.468 174.701 176.300 -0.218 0.000 1.230 440 D CA -0.389 53.500 54.000 -0.184 0.000 0.784 440 D CB 1.426 42.123 40.800 -0.170 0.000 1.936 440 D HN 0.143 nan 8.370 nan 0.000 0.522 441 K N 2.656 122.918 120.400 -0.230 0.000 2.507 441 K HA 0.588 4.908 4.320 0.000 0.000 0.253 441 K C -1.168 175.252 176.600 -0.301 0.000 0.969 441 K CA -0.698 55.405 56.287 -0.306 0.000 0.908 441 K CB 2.017 34.364 32.500 -0.254 0.000 1.127 441 K HN 0.286 nan 8.250 nan 0.000 0.437 442 T N 1.944 116.294 114.554 -0.339 0.000 2.812 442 T HA 0.294 4.644 4.350 0.000 0.000 0.282 442 T C -1.049 173.429 174.700 -0.370 0.000 0.990 442 T CA -0.857 61.042 62.100 -0.336 0.000 0.960 442 T CB 1.252 69.958 68.868 -0.270 0.000 0.948 442 T HN 0.374 nan 8.240 nan 0.000 0.438 443 D N 1.527 121.708 120.400 -0.364 0.000 2.308 443 D HA 0.424 5.064 4.640 0.000 0.000 0.242 443 D C -1.142 175.001 176.300 -0.261 0.000 1.059 443 D CA -0.312 53.533 54.000 -0.259 0.000 0.830 443 D CB 1.071 41.759 40.800 -0.186 0.000 1.161 443 D HN 0.446 nan 8.370 nan 0.000 0.494 444 Y N 1.684 121.984 120.300 -0.000 0.000 2.356 444 Y HA 0.305 4.855 4.550 0.000 0.000 0.334 444 Y C -0.093 175.855 175.900 0.080 0.000 0.958 444 Y CA -1.205 56.971 58.100 0.126 0.000 1.196 444 Y CB 1.359 39.998 38.460 0.297 0.000 1.137 444 Y HN 0.295 nan 8.280 nan 0.000 0.485 445 M N 4.398 124.089 119.600 0.152 0.000 2.220 445 M HA 0.198 4.678 4.480 0.000 0.000 0.343 445 M C -0.473 175.707 176.300 -0.200 0.000 1.470 445 M CA 0.140 55.438 55.300 -0.003 0.000 1.161 445 M CB 0.289 32.871 32.600 -0.030 0.000 1.737 445 M HN 0.564 nan 8.290 nan 0.000 0.464 446 V N 4.076 123.781 119.914 -0.347 0.000 2.599 446 V HA 0.474 4.594 4.120 0.000 0.000 0.245 446 V C 1.296 177.073 176.094 -0.529 0.000 1.046 446 V CA 0.986 62.757 62.300 -0.882 0.000 1.065 446 V CB -1.239 30.257 31.823 -0.545 0.000 0.703 446 V HN 1.117 nan 8.190 nan 0.000 0.464 447 G N -0.349 108.302 108.800 -0.249 0.000 2.462 447 G HA2 -0.051 3.909 3.960 0.000 0.000 0.685 447 G HA3 -0.051 3.909 3.960 0.000 0.000 0.685 447 G C -0.569 174.161 174.900 -0.284 0.000 1.295 447 G CA -0.310 44.625 45.100 -0.276 0.000 0.941 447 G HN 0.231 nan 8.290 nan 0.000 0.554 448 S N -0.093 115.317 115.700 -0.484 0.000 2.508 448 S HA 0.815 5.285 4.470 0.000 0.000 0.284 448 S C -0.964 173.212 174.600 -0.707 0.000 1.192 448 S CA -0.152 57.833 58.200 -0.359 0.000 1.070 448 S CB 0.921 63.996 63.200 -0.208 0.000 1.004 448 S HN 0.558 nan 8.310 nan 0.000 0.493 449 Y N -0.268 119.972 120.300 -0.100 0.000 2.588 449 Y HA 0.631 5.181 4.550 0.000 0.000 0.343 449 Y C 0.605 176.486 175.900 -0.031 0.000 1.065 449 Y CA -1.040 56.960 58.100 -0.167 0.000 1.038 449 Y CB 1.505 39.677 38.460 -0.479 0.000 1.297 449 Y HN 0.747 nan 8.280 nan 0.000 0.467 450 G N 0.883 109.808 108.800 0.207 0.000 2.461 450 G HA2 0.642 4.602 3.960 0.000 0.000 0.329 450 G HA3 0.642 4.602 3.960 0.000 0.000 0.329 450 G C -3.060 171.989 174.900 0.250 0.000 1.170 450 G CA -2.087 43.121 45.100 0.180 0.000 0.935 450 G HN 0.248 nan 8.290 nan 0.000 0.492 451 P HA 0.321 nan 4.420 nan 0.000 0.271 451 P C -0.230 177.104 177.300 0.056 0.000 1.218 451 P CA -0.091 63.070 63.100 0.102 0.000 0.780 451 P CB 0.719 32.454 31.700 0.059 0.000 0.901 452 R N 0.197 120.688 120.500 -0.015 0.000 3.012 452 R HA 0.612 4.952 4.340 0.000 0.000 0.287 452 R C -0.494 175.720 176.300 -0.144 0.000 0.990 452 R CA -0.700 55.346 56.100 -0.089 0.000 0.839 452 R CB -0.207 30.008 30.300 -0.142 0.000 1.317 452 R HN 0.250 nan 8.270 nan 0.000 0.518 453 A N 0.457 123.188 122.820 -0.148 0.000 1.911 453 A HA 0.073 4.393 4.320 0.000 0.000 0.212 453 A C 0.602 178.060 177.584 -0.209 0.000 1.189 453 A CA 0.810 52.759 52.037 -0.147 0.000 0.639 453 A CB -0.370 18.567 19.000 -0.105 0.000 0.839 453 A HN 0.666 nan 8.150 nan 0.000 0.449 454 E N 1.440 121.491 120.200 -0.248 0.000 2.366 454 E HA 0.125 4.475 4.350 0.000 0.000 0.266 454 E C 0.121 176.441 176.600 -0.467 0.000 1.015 454 E CA -0.195 56.031 56.400 -0.291 0.000 0.906 454 E CB 0.366 29.911 29.700 -0.258 0.000 0.979 454 E HN 0.653 nan 8.360 nan 0.000 0.443 455 E N 3.190 123.153 120.200 -0.395 0.000 2.435 455 E HA -0.055 4.295 4.350 0.000 0.000 0.256 455 E C -0.942 175.266 176.600 -0.654 0.000 1.245 455 E CA -0.056 56.055 56.400 -0.482 0.000 0.989 455 E CB 0.389 29.909 29.700 -0.300 0.000 0.983 455 E HN 0.357 nan 8.360 nan 0.000 0.480 456 Y N -0.760 119.130 120.300 -0.684 0.000 2.487 456 Y HA 0.378 4.928 4.550 0.000 0.000 0.337 456 Y C -0.189 175.428 175.900 -0.472 0.000 1.076 456 Y CA -0.808 56.811 58.100 -0.803 0.000 1.115 456 Y CB 2.188 39.601 38.460 -1.744 0.000 1.235 456 Y HN 0.572 nan 8.280 nan 0.000 0.468 457 E N 2.220 122.440 120.200 0.034 0.000 2.241 457 E HA 0.331 4.682 4.350 0.000 0.000 0.263 457 E C -2.033 174.742 176.600 0.291 0.000 0.882 457 E CA -0.661 55.825 56.400 0.144 0.000 0.769 457 E CB 1.320 31.049 29.700 0.049 0.000 1.185 457 E HN 0.440 nan 8.360 nan 0.000 0.415 458 F N 5.623 125.695 119.950 0.203 0.000 2.460 458 F HA 0.451 4.978 4.527 0.000 0.000 0.341 458 F C -1.720 174.133 175.800 0.090 0.000 1.130 458 F CA -0.697 57.406 58.000 0.172 0.000 0.962 458 F CB 0.626 39.745 39.000 0.199 0.000 1.171 458 F HN 0.335 nan 8.300 nan 0.000 0.436 459 L N 5.714 126.537 121.223 -0.667 0.000 2.312 459 L HA 0.434 4.774 4.340 0.000 0.000 0.281 459 L C 0.592 176.889 176.870 -0.955 0.000 1.070 459 L CA -0.610 53.875 54.840 -0.593 0.000 0.805 459 L CB 1.827 43.715 42.059 -0.285 0.000 1.174 459 L HN 0.781 nan 8.230 nan 0.000 0.434 460 T N 0.690 114.889 114.554 -0.592 0.000 2.788 460 T HA 0.428 4.778 4.350 0.000 0.000 0.280 460 T C -2.487 172.126 174.700 -0.145 0.000 0.984 460 T CA -1.785 60.120 62.100 -0.326 0.000 0.972 460 T CB 0.926 69.680 68.868 -0.190 0.000 1.039 460 T HN 0.240 nan 8.240 nan 0.000 0.530 461 P HA 0.348 nan 4.420 nan 0.000 0.269 461 P C -0.110 177.154 177.300 -0.060 0.000 1.209 461 P CA -0.221 62.880 63.100 0.003 0.000 0.776 461 P CB -0.112 31.624 31.700 0.061 0.000 0.876 462 V N 2.491 122.363 119.914 -0.069 0.000 2.763 462 V HA 0.065 4.185 4.120 0.000 0.000 0.306 462 V C 0.583 176.599 176.094 -0.130 0.000 1.059 462 V CA 0.809 63.047 62.300 -0.102 0.000 1.138 462 V CB -0.302 31.491 31.823 -0.049 0.000 0.940 462 V HN 0.452 nan 8.190 nan 0.000 0.489 463 E N 2.160 122.210 120.200 -0.251 0.000 2.459 463 E HA 0.711 5.061 4.350 0.000 0.000 0.275 463 E C -1.412 175.149 176.600 -0.066 0.000 0.987 463 E CA -0.699 55.569 56.400 -0.220 0.000 0.828 463 E CB 2.448 31.934 29.700 -0.356 0.000 1.428 463 E HN 0.859 nan 8.360 nan 0.000 0.457 464 E N 0.257 120.523 120.200 0.110 0.000 2.256 464 E HA 0.486 4.837 4.350 0.000 0.000 0.268 464 E C -1.222 175.565 176.600 0.312 0.000 0.877 464 E CA -0.678 55.864 56.400 0.237 0.000 0.757 464 E CB 2.051 31.820 29.700 0.115 0.000 1.183 464 E HN 0.522 nan 8.360 nan 0.000 0.418 465 A N 4.200 127.190 122.820 0.283 0.000 2.406 465 A HA 0.341 4.661 4.320 0.000 0.000 0.243 465 A C -1.939 175.669 177.584 0.041 0.000 1.082 465 A CA -0.838 51.253 52.037 0.089 0.000 0.786 465 A CB -0.367 18.578 19.000 -0.091 0.000 1.029 465 A HN 0.374 nan 8.150 nan 0.000 0.495 466 P HA 0.205 nan 4.420 nan 0.000 0.280 466 P C -0.526 176.769 177.300 -0.009 0.000 1.278 466 P CA -0.228 62.866 63.100 -0.009 0.000 0.787 466 P CB 0.399 32.077 31.700 -0.036 0.000 1.163 467 K N -1.392 119.007 120.400 -0.001 0.000 2.123 467 K HA 0.590 4.910 4.320 0.000 0.000 0.248 467 K C 0.767 177.372 176.600 0.008 0.000 0.969 467 K CA -0.372 55.914 56.287 -0.003 0.000 0.882 467 K CB 0.554 33.054 32.500 0.000 0.000 1.080 467 K HN 0.548 nan 8.250 nan 0.000 0.441 468 G N 2.115 110.916 108.800 0.003 0.000 3.863 468 G HA2 0.102 4.062 3.960 0.000 0.000 0.290 468 G HA3 0.102 4.062 3.960 0.000 0.000 0.290 468 G C 0.276 175.181 174.900 0.007 0.000 1.018 468 G CA -0.291 44.818 45.100 0.015 0.000 0.824 468 G HN 0.459 nan 8.290 nan 0.000 0.507 469 M N 0.183 119.785 119.600 0.004 0.000 2.686 469 M HA 0.253 4.733 4.480 0.000 0.000 0.246 469 M C 1.457 177.758 176.300 0.002 0.000 1.096 469 M CA 0.672 55.971 55.300 -0.000 0.000 1.076 469 M CB -0.143 32.457 32.600 -0.001 0.000 1.504 469 M HN 0.446 nan 8.290 nan 0.000 0.524 470 L N -1.208 120.021 121.223 0.010 0.000 2.186 470 L HA 0.432 4.772 4.340 0.000 0.000 0.182 470 L C 1.032 177.918 176.870 0.026 0.000 1.190 470 L CA 0.562 55.409 54.840 0.012 0.000 1.051 470 L CB -0.595 41.472 42.059 0.014 0.000 2.162 470 L HN -0.083 nan 8.230 nan 0.000 0.494 471 A N 0.723 123.580 122.820 0.062 0.000 2.840 471 A HA 0.295 4.615 4.320 0.000 0.000 0.269 471 A C 1.098 178.786 177.584 0.173 0.000 1.439 471 A CA -0.095 52.033 52.037 0.152 0.000 1.083 471 A CB -1.025 18.081 19.000 0.178 0.000 1.019 471 A HN 0.349 nan 8.150 nan 0.000 0.607 472 R N 0.130 120.668 120.500 0.065 0.000 2.831 472 R HA 0.262 4.602 4.340 0.000 0.000 0.337 472 R C 0.772 177.067 176.300 -0.009 0.000 1.200 472 R CA 0.217 56.346 56.100 0.048 0.000 1.088 472 R CB 0.095 30.402 30.300 0.012 0.000 1.397 472 R HN 0.578 nan 8.270 nan 0.000 0.581 473 G N -0.925 107.812 108.800 -0.104 0.000 2.702 473 G HA2 0.281 4.241 3.960 0.000 0.000 0.254 473 G HA3 0.281 4.241 3.960 0.000 0.000 0.254 473 G C -0.774 173.942 174.900 -0.306 0.000 1.380 473 G CA -0.359 44.608 45.100 -0.221 0.000 1.042 473 G HN 0.160 nan 8.290 nan 0.000 0.557 474 S N -1.054 114.448 115.700 -0.330 0.000 2.565 474 S HA 0.656 5.126 4.470 0.000 0.000 0.290 474 S C -1.491 172.864 174.600 -0.409 0.000 1.150 474 S CA -0.166 57.909 58.200 -0.208 0.000 1.058 474 S CB 0.981 64.138 63.200 -0.071 0.000 1.032 474 S HN 0.367 nan 8.310 nan 0.000 0.510 475 Y N 0.166 120.448 120.300 -0.030 0.000 2.536 475 Y HA 0.546 5.096 4.550 0.000 0.000 0.347 475 Y C 0.392 176.243 175.900 -0.082 0.000 1.000 475 Y CA -0.979 57.090 58.100 -0.052 0.000 1.051 475 Y CB 1.498 39.906 38.460 -0.088 0.000 1.259 475 Y HN 0.534 nan 8.280 nan 0.000 0.468 476 S N 2.741 118.503 115.700 0.104 0.000 2.475 476 S HA 0.673 5.143 4.470 0.000 0.000 0.281 476 S C -0.863 173.688 174.600 -0.081 0.000 1.198 476 S CA -0.387 57.812 58.200 -0.001 0.000 1.063 476 S CB -0.310 62.889 63.200 -0.001 0.000 0.972 476 S HN 0.518 nan 8.310 nan 0.000 0.486 477 I N 5.077 125.447 120.570 -0.333 0.000 2.436 477 I HA 0.419 4.589 4.170 0.000 0.000 0.289 477 I C -0.308 175.538 176.117 -0.451 0.000 1.010 477 I CA -0.688 60.297 61.300 -0.525 0.000 1.098 477 I CB 1.933 39.203 38.000 -1.215 0.000 1.266 477 I HN 0.436 nan 8.210 nan 0.000 0.434 478 K N 4.872 125.151 120.400 -0.202 0.000 2.274 478 K HA 0.667 4.987 4.320 0.000 0.000 0.262 478 K C -0.911 175.590 176.600 -0.165 0.000 0.961 478 K CA -0.532 55.648 56.287 -0.178 0.000 0.833 478 K CB 2.187 34.617 32.500 -0.116 0.000 1.102 478 K HN 0.512 nan 8.250 nan 0.000 0.436 479 S N 2.102 117.566 115.700 -0.394 0.000 2.570 479 S HA 0.628 5.098 4.470 0.000 0.000 0.286 479 S C -0.971 173.546 174.600 -0.139 0.000 1.099 479 S CA -1.100 56.864 58.200 -0.394 0.000 0.913 479 S CB 1.936 64.744 63.200 -0.653 0.000 1.085 479 S HN 0.771 nan 8.310 nan 0.000 0.480 480 R N 0.079 120.583 120.500 0.008 0.000 2.690 480 R HA 0.603 4.943 4.340 0.000 0.000 0.269 480 R C -2.188 174.163 176.300 0.084 0.000 1.037 480 R CA -0.840 55.400 56.100 0.233 0.000 0.877 480 R CB 0.575 30.973 30.300 0.163 0.000 1.255 480 R HN 0.439 nan 8.270 nan 0.000 0.467 481 F N 0.633 120.776 119.950 0.323 0.000 2.427 481 F HA 0.535 5.062 4.527 0.000 0.000 0.348 481 F C 0.513 176.465 175.800 0.253 0.000 1.125 481 F CA -0.322 57.854 58.000 0.292 0.000 0.989 481 F CB 2.426 41.590 39.000 0.273 0.000 1.165 481 F HN 0.674 nan 8.300 nan 0.000 0.442 482 T N 1.466 116.205 114.554 0.308 0.000 2.762 482 T HA 0.688 5.038 4.350 0.000 0.000 0.272 482 T C -1.332 173.516 174.700 0.245 0.000 0.982 482 T CA -0.340 61.893 62.100 0.221 0.000 1.013 482 T CB 1.387 70.316 68.868 0.101 0.000 1.309 482 T HN 0.685 nan 8.240 nan 0.000 0.572 483 D N -1.073 119.430 120.400 0.172 0.000 2.921 483 D HA 0.355 4.995 4.640 0.000 0.000 0.329 483 D C 0.049 176.417 176.300 0.113 0.000 1.293 483 D CA -0.471 53.627 54.000 0.163 0.000 0.964 483 D CB -0.162 40.784 40.800 0.243 0.000 1.435 483 D HN 0.324 nan 8.370 nan 0.000 0.548 484 D N -0.653 119.817 120.400 0.118 0.000 2.219 484 D HA -0.062 4.578 4.640 0.000 0.000 0.205 484 D C 0.198 176.545 176.300 0.078 0.000 0.970 484 D CA 0.932 55.001 54.000 0.115 0.000 0.851 484 D CB -0.081 40.815 40.800 0.160 0.000 0.943 484 D HN 0.348 nan 8.370 nan 0.000 0.488 485 D N 0.768 121.215 120.400 0.079 0.000 2.352 485 D HA 0.014 4.654 4.640 0.000 0.000 0.236 485 D C 0.657 176.975 176.300 0.031 0.000 1.148 485 D CA 0.001 54.032 54.000 0.052 0.000 0.844 485 D CB 0.188 41.025 40.800 0.060 0.000 0.933 485 D HN 0.142 nan 8.370 nan 0.000 0.507 486 K N -0.389 120.032 120.400 0.035 0.000 3.104 486 K HA -0.146 4.174 4.320 0.000 0.000 0.285 486 K C -0.220 176.365 176.600 -0.024 0.000 1.136 486 K CA 0.582 56.878 56.287 0.015 0.000 0.842 486 K CB -1.931 30.576 32.500 0.011 0.000 1.217 486 K HN 0.215 nan 8.250 nan 0.000 0.467 487 T N 1.335 115.850 114.554 -0.066 0.000 2.928 487 T HA -0.020 4.330 4.350 0.000 0.000 0.305 487 T C 0.255 174.770 174.700 -0.309 0.000 1.035 487 T CA -0.083 61.881 62.100 -0.226 0.000 1.145 487 T CB 0.865 69.494 68.868 -0.399 0.000 0.963 487 T HN 0.075 nan 8.240 nan 0.000 0.545 488 D N 1.496 121.760 120.400 -0.227 0.000 2.499 488 D HA 0.068 4.708 4.640 0.000 0.000 0.225 488 D C 0.867 177.110 176.300 -0.094 0.000 1.124 488 D CA -0.427 53.517 54.000 -0.094 0.000 0.938 488 D CB 0.276 41.074 40.800 -0.002 0.000 1.014 488 D HN 0.578 nan 8.370 nan 0.000 0.517 489 H N 1.921 121.081 119.070 0.151 0.000 2.389 489 H HA 0.026 4.582 4.556 0.000 0.000 0.299 489 H C 0.624 176.034 175.328 0.137 0.000 1.081 489 H CA 0.693 56.818 56.048 0.128 0.000 1.345 489 H CB 0.747 30.583 29.762 0.124 0.000 1.393 489 H HN 0.317 nan 8.280 nan 0.000 0.520 490 L N -1.203 120.221 121.223 0.334 0.000 2.720 490 L HA 0.487 4.827 4.340 0.000 0.000 0.261 490 L C -1.156 175.967 176.870 0.422 0.000 1.046 490 L CA -0.490 54.539 54.840 0.315 0.000 0.886 490 L CB 2.474 44.690 42.059 0.262 0.000 1.493 490 L HN 0.011 nan 8.230 nan 0.000 0.407 491 S N 0.578 116.541 115.700 0.438 0.000 2.586 491 S HA 0.810 5.280 4.470 0.000 0.000 0.277 491 S C -2.275 172.679 174.600 0.589 0.000 1.131 491 S CA 0.126 58.618 58.200 0.487 0.000 0.848 491 S CB 0.661 64.012 63.200 0.251 0.000 1.091 491 S HN 1.283 nan 8.310 nan 0.000 0.453 492 W N 2.908 124.264 121.300 0.093 0.000 2.946 492 W HA 0.667 5.327 4.660 0.000 0.000 0.364 492 W C -2.011 174.609 176.519 0.168 0.000 1.134 492 W CA -0.713 56.671 57.345 0.064 0.000 1.140 492 W CB 0.140 29.541 29.460 -0.098 0.000 1.463 492 W HN 0.638 nan 8.180 nan 0.000 0.564 493 E N 1.973 122.241 120.200 0.113 0.000 2.293 493 E HA 0.524 4.874 4.350 0.000 0.000 0.270 493 E C -0.934 175.907 176.600 0.402 0.000 0.879 493 E CA -0.615 55.825 56.400 0.067 0.000 0.756 493 E CB 2.346 32.075 29.700 0.048 0.000 1.208 493 E HN 0.775 nan 8.360 nan 0.000 0.428 494 W N 0.693 122.006 121.300 0.022 0.000 3.018 494 W HA 0.536 5.196 4.660 0.000 0.000 0.352 494 W C -1.231 175.416 176.519 0.214 0.000 1.230 494 W CA -1.003 56.505 57.345 0.271 0.000 1.162 494 W CB 0.188 29.903 29.460 0.426 0.000 1.483 494 W HN 0.228 nan 8.180 nan 0.000 0.584 495 N N 1.645 120.622 118.700 0.461 0.000 2.399 495 N HA 0.494 5.234 4.740 0.000 0.000 0.280 495 N C -1.608 174.096 175.510 0.323 0.000 1.008 495 N CA -0.454 52.736 53.050 0.234 0.000 0.894 495 N CB 2.839 41.462 38.487 0.227 0.000 1.273 495 N HN 0.391 nan 8.380 nan 0.000 0.486 496 L N 1.288 122.587 121.223 0.125 0.000 2.334 496 L HA 0.604 4.944 4.340 0.000 0.000 0.276 496 L C -0.395 176.614 176.870 0.232 0.000 1.014 496 L CA -0.029 54.937 54.840 0.210 0.000 0.815 496 L CB 1.997 44.046 42.059 -0.017 0.000 1.268 496 L HN 0.377 nan 8.230 nan 0.000 0.428 497 T N 5.406 120.101 114.554 0.235 0.000 2.848 497 T HA 0.571 4.921 4.350 0.000 0.000 0.285 497 T C -0.678 174.115 174.700 0.154 0.000 0.995 497 T CA -0.293 61.917 62.100 0.184 0.000 0.970 497 T CB 1.087 70.030 68.868 0.125 0.000 0.976 497 T HN 0.327 nan 8.240 nan 0.000 0.441 498 I N 4.056 124.719 120.570 0.155 0.000 2.306 498 I HA 0.397 4.567 4.170 0.000 0.000 0.288 498 I C 0.592 176.719 176.117 0.016 0.000 1.036 498 I CA -0.573 60.770 61.300 0.072 0.000 1.221 498 I CB 0.481 38.553 38.000 0.121 0.000 1.385 498 I HN 0.464 nan 8.210 nan 0.000 0.472 499 K N 4.455 124.830 120.400 -0.042 0.000 2.526 499 K HA 0.425 4.745 4.320 0.000 0.000 0.256 499 K C 0.717 177.256 176.600 -0.102 0.000 1.035 499 K CA -0.774 55.483 56.287 -0.051 0.000 1.011 499 K CB 1.835 34.317 32.500 -0.030 0.000 1.343 499 K HN 0.311 nan 8.250 nan 0.000 0.510 500 K N 0.114 120.464 120.400 -0.083 0.000 2.287 500 K HA 0.065 4.385 4.320 0.000 0.000 0.199 500 K C -0.411 176.117 176.600 -0.120 0.000 1.061 500 K CA 0.675 56.907 56.287 -0.092 0.000 0.976 500 K CB 0.626 33.098 32.500 -0.047 0.000 0.898 500 K HN 0.455 nan 8.250 nan 0.000 0.492 501 D N -1.053 119.299 120.400 -0.079 0.000 2.481 501 D HA 0.092 4.732 4.640 0.000 0.000 0.244 501 D C -0.787 175.533 176.300 0.033 0.000 1.057 501 D CA -0.508 53.471 54.000 -0.034 0.000 0.848 501 D CB 1.190 42.006 40.800 0.027 0.000 1.388 501 D HN 0.027 nan 8.370 nan 0.000 0.475 502 W N 0.000 121.316 121.300 0.027 0.000 2.388 502 W HA 0.000 4.660 4.660 0.000 0.000 0.303 502 W CA 0.000 57.362 57.345 0.029 0.000 1.226 502 W CB 0.000 29.478 29.460 0.029 0.000 1.126 502 W HN 0.000 nan 8.180 nan 0.000 0.535