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 2q70_1_B DATA FIRST_RESID 306 DATA SEQUENCE LALSLTADQM VSALLDAEPP ILYSEXXXXX XXXXXSMMGL LTNLADRELV DATA SEQUENCE HMINWAKRVP GFVDLTLHDQ VHLLESAWLE ILMIGLVWRS MEHPGKLLFA DATA SEQUENCE PNLLLDRNQG KSVEGMVEIF DMLLATSSRF RMMNLQGEEF VCLKSIILLN DATA SEQUENCE SGVYTFXXST LKSLEEKDHI HRVLDKITDT LIHLMAKAGL TLQQQHQRLA DATA SEQUENCE QLLLILSHIR HMSNKGMEHL YSM 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 306 L HA 0.000 nan 4.340 nan 0.000 0.249 306 L C 0.000 176.891 176.870 0.035 0.000 1.165 306 L CA 0.000 54.859 54.840 0.032 0.000 0.813 306 L CB 0.000 42.086 42.059 0.046 0.000 0.961 307 A N 0.557 123.410 122.820 0.054 0.000 1.972 307 A HA -0.042 4.277 4.320 -0.001 0.000 0.219 307 A C 1.702 179.297 177.584 0.019 0.000 1.169 307 A CA 1.477 53.533 52.037 0.031 0.000 0.635 307 A CB -0.324 18.694 19.000 0.030 0.000 0.810 307 A HN 0.599 nan 8.150 nan 0.000 0.446 308 L N 0.544 121.788 121.223 0.034 0.000 2.450 308 L HA -0.124 4.216 4.340 -0.001 0.000 0.224 308 L C 2.287 179.163 176.870 0.011 0.000 1.149 308 L CA 1.291 56.144 54.840 0.022 0.000 0.816 308 L CB -0.394 41.690 42.059 0.042 0.000 0.932 308 L HN 0.573 nan 8.230 nan 0.000 0.449 309 S N -1.403 114.303 115.700 0.010 0.000 2.511 309 S HA 0.215 4.685 4.470 -0.001 0.000 0.214 309 S C 0.748 175.345 174.600 -0.005 0.000 0.997 309 S CA -0.465 57.736 58.200 0.002 0.000 0.908 309 S CB -0.181 63.022 63.200 0.004 0.000 0.803 309 S HN 0.171 nan 8.310 nan 0.000 0.504 310 L N 3.416 124.636 121.223 -0.005 0.000 2.483 310 L HA 0.218 4.557 4.340 -0.001 0.000 0.276 310 L C 1.252 178.110 176.870 -0.021 0.000 1.213 310 L CA -0.229 54.605 54.840 -0.010 0.000 0.843 310 L CB 0.111 42.166 42.059 -0.007 0.000 1.107 310 L HN 0.290 nan 8.230 nan 0.000 0.487 311 T N -0.687 113.850 114.554 -0.028 0.000 2.788 311 T HA 0.383 4.733 4.350 -0.001 0.000 0.280 311 T C 1.187 175.855 174.700 -0.054 0.000 0.984 311 T CA -0.216 61.852 62.100 -0.054 0.000 0.972 311 T CB 1.365 70.195 68.868 -0.062 0.000 1.039 311 T HN 0.628 nan 8.240 nan 0.000 0.530 312 A N 0.650 123.404 122.820 -0.111 0.000 1.883 312 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 312 A C 2.081 179.693 177.584 0.048 0.000 1.186 312 A CA 1.830 53.833 52.037 -0.057 0.000 0.624 312 A CB -1.121 17.737 19.000 -0.236 0.000 0.822 312 A HN 0.924 nan 8.150 nan 0.000 0.444 313 D N -0.671 119.753 120.400 0.041 0.000 2.178 313 D HA -0.120 4.519 4.640 -0.001 0.000 0.202 313 D C 2.146 178.472 176.300 0.043 0.000 0.974 313 D CA 1.251 55.303 54.000 0.087 0.000 0.841 313 D CB -0.275 40.579 40.800 0.089 0.000 0.953 313 D HN 0.648 nan 8.370 nan 0.000 0.478 314 Q N -0.311 119.500 119.800 0.018 0.000 2.172 314 Q HA -0.080 4.259 4.340 -0.001 0.000 0.200 314 Q C 2.038 178.044 176.000 0.011 0.000 0.964 314 Q CA 0.690 56.500 55.803 0.012 0.000 0.855 314 Q CB -0.025 28.714 28.738 0.002 0.000 0.918 314 Q HN 0.145 nan 8.270 nan 0.000 0.444 315 M N 0.354 119.959 119.600 0.010 0.000 2.067 315 M HA -0.140 4.339 4.480 -0.001 0.000 0.260 315 M C 1.969 178.276 176.300 0.012 0.000 1.069 315 M CA 1.489 56.792 55.300 0.005 0.000 1.117 315 M CB -0.424 32.178 32.600 0.003 0.000 1.334 315 M HN -0.009 nan 8.290 nan 0.000 0.407 316 V N -0.315 119.615 119.914 0.027 0.000 2.231 316 V HA -0.338 3.781 4.120 -0.001 0.000 0.250 316 V C 2.558 178.666 176.094 0.023 0.000 1.058 316 V CA 2.344 64.659 62.300 0.026 0.000 1.022 316 V CB -1.636 30.212 31.823 0.042 0.000 0.640 316 V HN 0.750 nan 8.190 nan 0.000 0.445 317 S N -0.025 115.691 115.700 0.027 0.000 2.365 317 S HA -0.266 4.203 4.470 -0.001 0.000 0.225 317 S C 2.064 176.678 174.600 0.024 0.000 1.039 317 S CA 2.064 60.279 58.200 0.026 0.000 1.033 317 S CB -0.449 62.766 63.200 0.025 0.000 0.887 317 S HN 0.659 nan 8.310 nan 0.000 0.447 318 A N 1.055 123.884 122.820 0.016 0.000 1.930 318 A HA 0.136 4.456 4.320 -0.001 0.000 0.217 318 A C 2.292 179.885 177.584 0.014 0.000 1.175 318 A CA 1.322 53.364 52.037 0.009 0.000 0.627 318 A CB -0.646 18.352 19.000 -0.005 0.000 0.815 318 A HN 0.591 nan 8.150 nan 0.000 0.443 319 L N -0.845 120.388 121.223 0.017 0.000 2.044 319 L HA -0.110 4.229 4.340 -0.001 0.000 0.205 319 L C 2.550 179.464 176.870 0.074 0.000 1.075 319 L CA 0.871 55.735 54.840 0.040 0.000 0.747 319 L CB -0.561 41.511 42.059 0.021 0.000 0.903 319 L HN 0.354 nan 8.230 nan 0.000 0.435 320 L N -0.179 121.073 121.223 0.048 0.000 2.042 320 L HA -0.264 4.076 4.340 -0.001 0.000 0.210 320 L C 1.991 178.904 176.870 0.071 0.000 1.076 320 L CA 1.466 56.338 54.840 0.054 0.000 0.749 320 L CB -0.573 41.510 42.059 0.039 0.000 0.893 320 L HN 0.264 nan 8.230 nan 0.000 0.432 321 D N -0.191 120.246 120.400 0.062 0.000 2.219 321 D HA -0.115 4.525 4.640 -0.001 0.000 0.205 321 D C 2.070 178.423 176.300 0.088 0.000 0.970 321 D CA 1.112 55.150 54.000 0.064 0.000 0.851 321 D CB 0.016 40.844 40.800 0.046 0.000 0.943 321 D HN 0.314 nan 8.370 nan 0.000 0.488 322 A N 0.384 123.271 122.820 0.112 0.000 2.167 322 A HA -0.043 4.277 4.320 -0.001 0.000 0.214 322 A C 0.871 178.637 177.584 0.304 0.000 1.151 322 A CA 0.215 52.355 52.037 0.172 0.000 0.735 322 A CB -0.033 19.031 19.000 0.107 0.000 0.802 322 A HN -0.039 nan 8.150 nan 0.000 0.467 323 E N 1.670 122.003 120.200 0.222 0.000 2.765 323 E HA 0.020 4.370 4.350 -0.001 0.000 0.256 323 E C -2.053 174.616 176.600 0.115 0.000 0.935 323 E CA -0.761 55.726 56.400 0.146 0.000 0.954 323 E CB 0.286 30.042 29.700 0.093 0.000 0.908 323 E HN 0.412 nan 8.360 nan 0.000 0.500 324 P HA 0.276 nan 4.420 nan 0.000 0.276 324 P C -2.391 174.900 177.300 -0.014 0.000 1.252 324 P CA -1.194 61.931 63.100 0.042 0.000 0.802 324 P CB -0.039 31.660 31.700 -0.001 0.000 1.035 325 P HA 0.355 nan 4.420 nan 0.000 0.276 325 P C -0.304 176.938 177.300 -0.098 0.000 1.252 325 P CA -0.354 62.697 63.100 -0.082 0.000 0.802 325 P CB 0.778 32.404 31.700 -0.122 0.000 1.035 326 I N 1.536 122.080 120.570 -0.043 0.000 2.352 326 I HA 0.171 4.340 4.170 -0.001 0.000 0.290 326 I C 0.718 176.809 176.117 -0.043 0.000 1.036 326 I CA -0.445 60.822 61.300 -0.054 0.000 1.336 326 I CB 0.183 38.150 38.000 -0.056 0.000 1.407 326 I HN 0.068 nan 8.210 nan 0.000 0.497 327 L N 6.105 127.296 121.223 -0.053 0.000 2.416 327 L HA 0.443 4.783 4.340 -0.001 0.000 0.262 327 L C -0.798 176.072 176.870 0.000 0.000 1.093 327 L CA -0.864 53.995 54.840 0.030 0.000 0.801 327 L CB 0.677 42.748 42.059 0.022 0.000 1.191 327 L HN 0.365 nan 8.230 nan 0.000 0.459 328 Y N -0.308 119.996 120.300 0.007 0.000 2.420 328 Y HA 0.223 4.772 4.550 -0.001 0.000 0.334 328 Y C 0.670 176.584 175.900 0.024 0.000 1.094 328 Y CA -0.135 57.974 58.100 0.016 0.000 1.126 328 Y CB 2.025 40.491 38.460 0.010 0.000 1.217 328 Y HN 0.488 nan 8.280 nan 0.000 0.462 329 S N 1.622 117.402 115.700 0.133 0.000 2.562 329 S HA 0.084 4.553 4.470 -0.001 0.000 0.281 329 S C 0.002 174.670 174.600 0.114 0.000 1.333 329 S CA -0.415 57.843 58.200 0.097 0.000 1.052 329 S CB 0.265 63.502 63.200 0.063 0.000 0.884 329 S HN 0.750 nan 8.310 nan 0.000 0.506 342 M N 1.304 120.880 119.600 -0.041 0.000 2.134 342 M HA 0.166 4.645 4.480 -0.001 0.000 0.262 342 M C 1.950 178.206 176.300 -0.074 0.000 1.076 342 M CA 1.246 56.509 55.300 -0.061 0.000 1.143 342 M CB -0.733 31.828 32.600 -0.065 0.000 1.346 342 M HN 0.371 nan 8.290 nan 0.000 0.421 343 M N 0.152 119.718 119.600 -0.058 0.000 2.202 343 M HA -0.105 4.374 4.480 -0.001 0.000 0.262 343 M C 2.243 178.513 176.300 -0.050 0.000 1.063 343 M CA 1.606 56.870 55.300 -0.060 0.000 1.097 343 M CB -1.920 30.644 32.600 -0.060 0.000 1.382 343 M HN 0.361 nan 8.290 nan 0.000 0.413 344 G N 0.014 108.790 108.800 -0.040 0.000 2.421 344 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.216 344 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.216 344 G C 1.658 176.542 174.900 -0.026 0.000 1.171 344 G CA 0.503 45.585 45.100 -0.029 0.000 0.775 344 G HN 0.424 nan 8.290 nan 0.000 0.543 345 L N -0.142 121.059 121.223 -0.036 0.000 2.093 345 L HA 0.050 4.390 4.340 -0.001 0.000 0.208 345 L C 2.899 179.745 176.870 -0.041 0.000 1.085 345 L CA 0.419 55.240 54.840 -0.032 0.000 0.755 345 L CB -0.353 41.682 42.059 -0.039 0.000 0.904 345 L HN 0.196 nan 8.230 nan 0.000 0.435 346 L N -0.554 120.620 121.223 -0.080 0.000 2.044 346 L HA -0.155 4.184 4.340 -0.001 0.000 0.205 346 L C 2.883 179.751 176.870 -0.003 0.000 1.075 346 L CA 1.822 56.608 54.840 -0.090 0.000 0.747 346 L CB -1.051 40.902 42.059 -0.176 0.000 0.903 346 L HN 0.424 nan 8.230 nan 0.000 0.435 347 T N -2.932 111.619 114.554 -0.005 0.000 2.746 347 T HA -0.222 4.127 4.350 -0.001 0.000 0.267 347 T C 1.763 176.472 174.700 0.015 0.000 1.039 347 T CA 1.473 63.583 62.100 0.016 0.000 1.142 347 T CB -0.608 68.259 68.868 -0.001 0.000 0.866 347 T HN 0.314 nan 8.240 nan 0.000 0.444 348 N N 1.146 119.851 118.700 0.007 0.000 2.104 348 N HA -0.120 4.620 4.740 -0.001 0.000 0.190 348 N C 2.037 177.566 175.510 0.032 0.000 1.024 348 N CA 1.557 54.615 53.050 0.014 0.000 0.853 348 N CB -0.361 38.133 38.487 0.012 0.000 1.008 348 N HN 0.387 nan 8.380 nan 0.000 0.424 349 L N 1.420 122.668 121.223 0.041 0.000 2.046 349 L HA -0.029 4.311 4.340 -0.001 0.000 0.208 349 L C 2.446 179.362 176.870 0.078 0.000 1.077 349 L CA 1.983 56.861 54.840 0.064 0.000 0.747 349 L CB -0.960 41.142 42.059 0.072 0.000 0.896 349 L HN 0.215 nan 8.230 nan 0.000 0.432 350 A N -0.954 121.917 122.820 0.085 0.000 1.877 350 A HA -0.276 4.043 4.320 -0.001 0.000 0.216 350 A C 2.218 179.834 177.584 0.053 0.000 1.186 350 A CA 1.846 53.947 52.037 0.107 0.000 0.620 350 A CB -1.044 18.047 19.000 0.152 0.000 0.822 350 A HN 0.629 nan 8.150 nan 0.000 0.443 351 D N -0.615 119.794 120.400 0.014 0.000 2.149 351 D HA -0.170 4.469 4.640 -0.001 0.000 0.198 351 D C 2.116 178.420 176.300 0.006 0.000 0.990 351 D CA 1.169 55.153 54.000 -0.027 0.000 0.839 351 D CB -0.096 40.687 40.800 -0.029 0.000 0.948 351 D HN 0.448 nan 8.370 nan 0.000 0.460 352 R N 0.088 120.617 120.500 0.049 0.000 2.119 352 R HA 0.001 4.340 4.340 -0.001 0.000 0.222 352 R C 2.300 178.699 176.300 0.165 0.000 1.088 352 R CA 0.580 56.736 56.100 0.093 0.000 0.984 352 R CB 0.062 30.426 30.300 0.107 0.000 0.884 352 R HN 0.288 nan 8.270 nan 0.000 0.447 353 E N 0.636 120.916 120.200 0.134 0.000 2.204 353 E HA -0.133 4.216 4.350 -0.001 0.000 0.194 353 E C 1.871 178.558 176.600 0.144 0.000 0.989 353 E CA 0.670 57.162 56.400 0.153 0.000 0.824 353 E CB 0.060 29.823 29.700 0.105 0.000 0.756 353 E HN 0.288 nan 8.360 nan 0.000 0.477 354 L N 0.348 121.617 121.223 0.076 0.000 2.093 354 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 354 L C 2.357 179.246 176.870 0.033 0.000 1.085 354 L CA 0.609 55.468 54.840 0.032 0.000 0.755 354 L CB -0.253 41.754 42.059 -0.086 0.000 0.904 354 L HN 0.065 nan 8.230 nan 0.000 0.435 355 V N -0.838 119.081 119.914 0.009 0.000 2.287 355 V HA -0.330 3.789 4.120 -0.001 0.000 0.248 355 V C 2.446 178.492 176.094 -0.081 0.000 1.053 355 V CA 1.739 64.000 62.300 -0.065 0.000 1.027 355 V CB -0.825 30.913 31.823 -0.142 0.000 0.646 355 V HN 0.485 nan 8.190 nan 0.000 0.447 356 H N -1.123 117.977 119.070 0.051 0.000 2.423 356 H HA -0.057 4.498 4.556 -0.001 0.000 0.297 356 H C 2.235 177.631 175.328 0.114 0.000 1.075 356 H CA 1.839 57.931 56.048 0.073 0.000 1.342 356 H CB -0.051 29.745 29.762 0.058 0.000 1.395 356 H HN 0.392 nan 8.280 nan 0.000 0.530 357 M N 0.638 120.365 119.600 0.211 0.000 2.117 357 M HA -0.140 4.339 4.480 -0.001 0.000 0.262 357 M C 2.070 178.545 176.300 0.292 0.000 1.065 357 M CA 1.444 56.887 55.300 0.238 0.000 1.114 357 M CB -0.100 32.603 32.600 0.173 0.000 1.361 357 M HN 0.110 nan 8.290 nan 0.000 0.408 358 I N 0.778 121.439 120.570 0.153 0.000 2.208 358 I HA -0.358 3.811 4.170 -0.001 0.000 0.245 358 I C 1.915 178.064 176.117 0.055 0.000 1.097 358 I CA 1.164 62.516 61.300 0.085 0.000 1.363 358 I CB -0.825 37.207 38.000 0.052 0.000 1.051 358 I HN 0.426 nan 8.210 nan 0.000 0.413 359 N N 0.124 118.873 118.700 0.083 0.000 2.142 359 N HA -0.226 4.513 4.740 -0.001 0.000 0.186 359 N C 1.536 177.095 175.510 0.082 0.000 1.023 359 N CA 1.339 54.429 53.050 0.067 0.000 0.852 359 N CB -0.503 38.029 38.487 0.075 0.000 0.998 359 N HN 0.532 nan 8.380 nan 0.000 0.424 360 W N 2.385 123.665 121.300 -0.034 0.000 2.338 360 W HA -0.102 4.557 4.660 -0.001 0.000 0.304 360 W C 2.275 178.705 176.519 -0.148 0.000 1.212 360 W CA 2.164 59.474 57.345 -0.058 0.000 1.264 360 W CB -0.420 29.015 29.460 -0.041 0.000 1.142 360 W HN 0.057 nan 8.180 nan 0.000 0.512 361 A N 0.873 123.417 122.820 -0.461 0.000 1.908 361 A HA -0.227 4.092 4.320 -0.001 0.000 0.218 361 A C 1.970 179.021 177.584 -0.890 0.000 1.181 361 A CA 2.038 53.398 52.037 -1.128 0.000 0.627 361 A CB -0.801 17.596 19.000 -1.005 0.000 0.818 361 A HN 0.419 nan 8.150 nan 0.000 0.445 362 K N -0.830 119.355 120.400 -0.358 0.000 2.362 362 K HA -0.051 4.268 4.320 -0.001 0.000 0.200 362 K C 1.739 178.281 176.600 -0.096 0.000 1.046 362 K CA 0.728 56.982 56.287 -0.055 0.000 0.952 362 K CB -0.031 32.484 32.500 0.025 0.000 0.753 362 K HN 0.295 nan 8.250 nan 0.000 0.466 363 R N 0.419 120.785 120.500 -0.224 0.000 2.276 363 R HA 0.082 4.421 4.340 -0.001 0.000 0.196 363 R C 0.300 176.453 176.300 -0.244 0.000 0.961 363 R CA 0.182 56.176 56.100 -0.178 0.000 1.024 363 R CB -0.010 30.211 30.300 -0.132 0.000 0.940 363 R HN -0.054 nan 8.270 nan 0.000 0.480 364 V N 4.941 124.598 119.914 -0.429 0.000 2.446 364 V HA 0.072 4.191 4.120 -0.001 0.000 0.276 364 V C -2.038 173.977 176.094 -0.133 0.000 1.030 364 V CA -1.331 60.737 62.300 -0.385 0.000 1.033 364 V CB 0.627 32.065 31.823 -0.643 0.000 0.993 364 V HN -0.004 nan 8.190 nan 0.000 0.477 365 P HA 0.138 nan 4.420 nan 0.000 0.261 365 P C 1.059 178.372 177.300 0.021 0.000 1.173 365 P CA 1.560 64.649 63.100 -0.018 0.000 0.760 365 P CB 0.472 32.157 31.700 -0.025 0.000 0.783 366 G N 2.416 111.271 108.800 0.090 0.000 2.284 366 G HA2 -0.392 3.567 3.960 -0.001 0.000 0.247 366 G HA3 -0.392 3.567 3.960 -0.001 0.000 0.247 366 G C 0.908 175.965 174.900 0.261 0.000 1.012 366 G CA 0.284 45.508 45.100 0.206 0.000 0.618 366 G HN 0.501 nan 8.290 nan 0.000 0.521 367 F N 2.335 122.288 119.950 0.005 0.000 2.102 367 F HA -0.008 4.519 4.527 -0.001 0.000 0.298 367 F C 2.727 178.535 175.800 0.015 0.000 1.105 367 F CA 2.993 60.985 58.000 -0.014 0.000 1.239 367 F CB -0.238 38.691 39.000 -0.119 0.000 0.991 367 F HN 0.464 nan 8.300 nan 0.000 0.474 368 V N -2.546 117.423 119.914 0.092 0.000 3.141 368 V HA -0.133 3.987 4.120 -0.001 0.000 0.265 368 V C 1.484 177.528 176.094 -0.084 0.000 1.126 368 V CA 1.699 63.992 62.300 -0.011 0.000 1.141 368 V CB -0.942 30.913 31.823 0.054 0.000 0.743 368 V HN 0.223 nan 8.190 nan 0.000 0.492 369 D N 0.943 121.300 120.400 -0.073 0.000 2.312 369 D HA 0.119 4.759 4.640 -0.001 0.000 0.211 369 D C 0.971 177.141 176.300 -0.215 0.000 0.964 369 D CA 0.565 54.464 54.000 -0.168 0.000 0.877 369 D CB 0.022 40.639 40.800 -0.306 0.000 0.924 369 D HN 0.456 nan 8.370 nan 0.000 0.515 370 L N 1.089 122.196 121.223 -0.193 0.000 2.453 370 L HA 0.125 4.464 4.340 -0.001 0.000 0.261 370 L C 1.379 178.128 176.870 -0.201 0.000 1.179 370 L CA -0.563 54.160 54.840 -0.195 0.000 0.813 370 L CB 0.480 42.401 42.059 -0.230 0.000 1.110 370 L HN -0.045 nan 8.230 nan 0.000 0.466 371 T N -1.479 112.967 114.554 -0.181 0.000 2.795 371 T HA 0.022 4.372 4.350 -0.001 0.000 0.314 371 T C 1.141 175.768 174.700 -0.122 0.000 1.069 371 T CA -0.382 61.634 62.100 -0.141 0.000 1.071 371 T CB 0.749 69.535 68.868 -0.137 0.000 0.988 371 T HN 0.591 nan 8.240 nan 0.000 0.543 372 L N 0.394 121.577 121.223 -0.068 0.000 2.056 372 L HA -0.113 4.226 4.340 -0.001 0.000 0.207 372 L C 2.875 179.737 176.870 -0.014 0.000 1.078 372 L CA 1.796 56.612 54.840 -0.040 0.000 0.749 372 L CB -0.649 41.403 42.059 -0.012 0.000 0.901 372 L HN 0.928 nan 8.230 nan 0.000 0.433 373 H N -0.018 118.997 119.070 -0.091 0.000 2.387 373 H HA -0.197 4.358 4.556 -0.001 0.000 0.299 373 H C 1.509 176.793 175.328 -0.073 0.000 1.090 373 H CA 2.023 58.029 56.048 -0.071 0.000 1.332 373 H CB 0.062 29.762 29.762 -0.103 0.000 1.386 373 H HN 0.411 nan 8.280 nan 0.000 0.516 374 D N 0.519 120.904 120.400 -0.025 0.000 2.149 374 D HA -0.097 4.542 4.640 -0.001 0.000 0.201 374 D C 2.457 178.766 176.300 0.015 0.000 0.972 374 D CA 0.637 54.558 54.000 -0.131 0.000 0.835 374 D CB -0.190 40.341 40.800 -0.448 0.000 0.966 374 D HN 0.535 nan 8.370 nan 0.000 0.476 375 Q N 0.300 120.025 119.800 -0.126 0.000 2.061 375 Q HA -0.110 4.229 4.340 -0.001 0.000 0.204 375 Q C 2.358 178.448 176.000 0.150 0.000 0.984 375 Q CA 0.995 56.710 55.803 -0.147 0.000 0.846 375 Q CB -0.051 28.532 28.738 -0.258 0.000 0.902 375 Q HN 0.144 nan 8.270 nan 0.000 0.421 376 V N 0.646 120.596 119.914 0.061 0.000 2.332 376 V HA -0.301 3.819 4.120 -0.001 0.000 0.248 376 V C 2.323 178.463 176.094 0.077 0.000 1.055 376 V CA 2.068 64.402 62.300 0.057 0.000 1.038 376 V CB -0.823 30.979 31.823 -0.035 0.000 0.651 376 V HN 0.530 nan 8.190 nan 0.000 0.450 377 H N -0.066 118.978 119.070 -0.044 0.000 2.353 377 H HA -0.121 4.434 4.556 -0.001 0.000 0.300 377 H C 2.248 177.682 175.328 0.178 0.000 1.090 377 H CA 1.968 58.046 56.048 0.050 0.000 1.327 377 H CB -0.001 29.827 29.762 0.110 0.000 1.383 377 H HN 0.345 nan 8.280 nan 0.000 0.508 378 L N 0.257 121.659 121.223 0.299 0.000 2.083 378 L HA -0.186 4.154 4.340 -0.001 0.000 0.209 378 L C 2.913 179.903 176.870 0.199 0.000 1.083 378 L CA 0.695 55.683 54.840 0.246 0.000 0.752 378 L CB -0.347 41.936 42.059 0.374 0.000 0.899 378 L HN 0.242 nan 8.230 nan 0.000 0.433 379 L N -0.562 120.810 121.223 0.248 0.000 2.072 379 L HA -0.166 4.173 4.340 -0.001 0.000 0.205 379 L C 2.577 179.606 176.870 0.265 0.000 1.079 379 L CA 1.131 56.118 54.840 0.245 0.000 0.752 379 L CB -0.370 41.828 42.059 0.230 0.000 0.906 379 L HN 0.259 nan 8.230 nan 0.000 0.436 380 E N -0.752 119.558 120.200 0.184 0.000 2.118 380 E HA -0.245 4.104 4.350 -0.001 0.000 0.195 380 E C 2.277 179.012 176.600 0.225 0.000 0.992 380 E CA 1.562 58.104 56.400 0.236 0.000 0.804 380 E CB -0.121 29.624 29.700 0.075 0.000 0.741 380 E HN 0.350 nan 8.360 nan 0.000 0.458 381 S N 0.137 115.848 115.700 0.019 0.000 2.377 381 S HA 0.010 4.479 4.470 -0.001 0.000 0.223 381 S C 1.931 176.501 174.600 -0.051 0.000 1.030 381 S CA 0.888 59.051 58.200 -0.062 0.000 0.970 381 S CB 0.119 63.225 63.200 -0.157 0.000 0.830 381 S HN 0.270 nan 8.310 nan 0.000 0.473 382 A N 1.418 124.256 122.820 0.030 0.000 2.220 382 A HA 0.227 4.546 4.320 -0.001 0.000 0.211 382 A C 1.881 179.469 177.584 0.007 0.000 1.176 382 A CA 0.330 52.373 52.037 0.011 0.000 0.834 382 A CB -0.850 18.199 19.000 0.082 0.000 0.868 382 A HN 0.907 nan 8.150 nan 0.000 0.488 383 W N -0.397 120.923 121.300 0.033 0.000 2.321 383 W HA -0.223 4.436 4.660 -0.001 0.000 0.306 383 W C 1.194 177.724 176.519 0.018 0.000 1.217 383 W CA 1.354 58.719 57.345 0.033 0.000 1.257 383 W CB -1.007 28.474 29.460 0.035 0.000 1.145 383 W HN 0.296 nan 8.180 nan 0.000 0.509 384 L N 1.918 122.610 121.223 -0.884 0.000 2.156 384 L HA -0.053 4.286 4.340 -0.001 0.000 0.208 384 L C 2.517 179.202 176.870 -0.309 0.000 1.095 384 L CA 1.964 56.332 54.840 -0.787 0.000 0.770 384 L CB -0.933 40.380 42.059 -1.243 0.000 0.914 384 L HN -0.014 nan 8.230 nan 0.000 0.439 385 E N -0.431 119.614 120.200 -0.259 0.000 2.110 385 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 385 E C 2.246 178.809 176.600 -0.062 0.000 0.988 385 E CA 1.573 57.895 56.400 -0.130 0.000 0.804 385 E CB -0.171 29.474 29.700 -0.092 0.000 0.745 385 E HN 0.543 nan 8.360 nan 0.000 0.458 386 I N 0.963 121.507 120.570 -0.043 0.000 2.202 386 I HA -0.272 3.898 4.170 -0.001 0.000 0.242 386 I C 2.331 178.424 176.117 -0.039 0.000 1.091 386 I CA 0.917 62.182 61.300 -0.057 0.000 1.368 386 I CB -0.186 37.781 38.000 -0.055 0.000 1.058 386 I HN 0.107 nan 8.210 nan 0.000 0.410 387 L N -0.259 120.979 121.223 0.025 0.000 2.012 387 L HA -0.272 4.067 4.340 -0.001 0.000 0.210 387 L C 2.670 179.560 176.870 0.034 0.000 1.073 387 L CA 1.639 56.514 54.840 0.058 0.000 0.748 387 L CB -0.454 41.696 42.059 0.151 0.000 0.891 387 L HN 0.297 nan 8.230 nan 0.000 0.431 388 M N -0.869 118.733 119.600 0.002 0.000 2.132 388 M HA -0.236 4.243 4.480 -0.001 0.000 0.263 388 M C 2.358 178.680 176.300 0.037 0.000 1.065 388 M CA 1.725 57.017 55.300 -0.015 0.000 1.122 388 M CB -0.231 32.333 32.600 -0.060 0.000 1.365 388 M HN 0.240 nan 8.290 nan 0.000 0.411 389 I N 0.008 120.632 120.570 0.090 0.000 2.394 389 I HA -0.158 4.012 4.170 -0.001 0.000 0.251 389 I C 2.164 178.508 176.117 0.379 0.000 1.136 389 I CA 1.241 62.692 61.300 0.252 0.000 1.425 389 I CB -0.334 37.814 38.000 0.246 0.000 1.079 389 I HN 0.279 nan 8.210 nan 0.000 0.425 390 G N 1.161 110.116 108.800 0.258 0.000 2.421 390 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.216 390 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.216 390 G C 1.550 176.532 174.900 0.137 0.000 1.171 390 G CA 0.920 46.181 45.100 0.269 0.000 0.775 390 G HN 0.394 nan 8.290 nan 0.000 0.543 391 L N 0.878 122.119 121.223 0.030 0.000 2.013 391 L HA -0.090 4.249 4.340 -0.001 0.000 0.212 391 L C 2.869 179.675 176.870 -0.108 0.000 1.073 391 L CA 1.716 56.489 54.840 -0.113 0.000 0.753 391 L CB -0.697 41.228 42.059 -0.224 0.000 0.890 391 L HN 0.089 nan 8.230 nan 0.000 0.432 392 V N -0.754 119.159 119.914 -0.003 0.000 2.427 392 V HA -0.293 3.826 4.120 -0.001 0.000 0.248 392 V C 2.169 178.348 176.094 0.142 0.000 1.051 392 V CA 1.987 64.308 62.300 0.037 0.000 1.048 392 V CB -0.873 30.999 31.823 0.083 0.000 0.666 392 V HN 0.773 nan 8.190 nan 0.000 0.456 393 W N 2.684 123.978 121.300 -0.009 0.000 2.355 393 W HA -0.208 4.451 4.660 -0.001 0.000 0.309 393 W C 2.406 178.780 176.519 -0.241 0.000 1.206 393 W CA 1.933 59.140 57.345 -0.230 0.000 1.284 393 W CB -0.137 28.809 29.460 -0.856 0.000 1.145 393 W HN 0.293 nan 8.180 nan 0.000 0.502 394 R N 0.388 120.704 120.500 -0.306 0.000 2.323 394 R HA 0.091 4.431 4.340 -0.001 0.000 0.198 394 R C 1.259 177.422 176.300 -0.228 0.000 0.988 394 R CA 1.097 56.971 56.100 -0.377 0.000 1.041 394 R CB -0.431 29.763 30.300 -0.177 0.000 0.926 394 R HN -0.087 nan 8.270 nan 0.000 0.476 395 S N 0.556 116.140 115.700 -0.195 0.000 2.524 395 S HA 0.178 4.647 4.470 -0.001 0.000 0.215 395 S C 1.528 176.059 174.600 -0.115 0.000 0.986 395 S CA -0.273 57.869 58.200 -0.097 0.000 0.911 395 S CB 0.133 63.240 63.200 -0.156 0.000 0.805 395 S HN 0.211 nan 8.310 nan 0.000 0.501 396 M N 1.535 121.000 119.600 -0.226 0.000 2.073 396 M HA -0.169 4.310 4.480 -0.001 0.000 0.258 396 M C 0.940 177.089 176.300 -0.250 0.000 1.070 396 M CA 1.631 56.801 55.300 -0.216 0.000 1.103 396 M CB -0.469 31.937 32.600 -0.322 0.000 1.321 396 M HN 0.230 nan 8.290 nan 0.000 0.405 397 E N -0.268 119.688 120.200 -0.407 0.000 2.301 397 E HA -0.011 4.338 4.350 -0.001 0.000 0.195 397 E C -0.564 175.569 176.600 -0.778 0.000 1.171 397 E CA 0.108 56.192 56.400 -0.527 0.000 1.142 397 E CB -0.166 29.180 29.700 -0.589 0.000 1.218 397 E HN 0.446 nan 8.360 nan 0.000 0.448 398 H N 0.238 119.233 119.070 -0.125 0.000 2.695 398 H HA 0.139 4.694 4.556 -0.001 0.000 0.222 398 H C -2.580 172.702 175.328 -0.077 0.000 1.412 398 H CA -2.030 53.961 56.048 -0.095 0.000 1.347 398 H CB 0.247 29.946 29.762 -0.106 0.000 1.858 398 H HN 0.142 nan 8.280 nan 0.000 0.519 399 P HA 0.001 nan 4.420 nan 0.000 0.262 399 P C 1.234 178.545 177.300 0.019 0.000 1.182 399 P CA 1.463 64.560 63.100 -0.004 0.000 0.761 399 P CB 0.790 32.479 31.700 -0.019 0.000 0.795 400 G N 2.266 111.075 108.800 0.016 0.000 2.176 400 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.253 400 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.253 400 G C -0.043 174.885 174.900 0.048 0.000 0.979 400 G CA 0.117 45.237 45.100 0.033 0.000 0.641 400 G HN 0.603 nan 8.290 nan 0.000 0.530 401 K N -0.405 120.012 120.400 0.028 0.000 2.426 401 K HA 0.731 5.050 4.320 -0.001 0.000 0.251 401 K C -0.523 176.033 176.600 -0.073 0.000 0.941 401 K CA -0.888 55.408 56.287 0.015 0.000 0.808 401 K CB 2.191 34.697 32.500 0.009 0.000 1.265 401 K HN 0.077 nan 8.250 nan 0.000 0.432 402 L N 3.247 124.388 121.223 -0.137 0.000 2.280 402 L HA 0.350 4.690 4.340 -0.001 0.000 0.287 402 L C -0.673 175.987 176.870 -0.350 0.000 1.023 402 L CA -0.996 53.618 54.840 -0.376 0.000 0.819 402 L CB 1.142 42.765 42.059 -0.727 0.000 1.212 402 L HN 0.371 nan 8.230 nan 0.000 0.420 403 L N 3.692 124.703 121.223 -0.353 0.000 2.389 403 L HA 0.245 4.585 4.340 -0.001 0.000 0.265 403 L C 0.513 177.221 176.870 -0.270 0.000 1.167 403 L CA 0.388 55.071 54.840 -0.261 0.000 1.045 403 L CB -0.193 41.715 42.059 -0.251 0.000 1.351 403 L HN 0.388 nan 8.230 nan 0.000 0.419 404 F N 2.381 122.261 119.950 -0.117 0.000 2.126 404 F HA 0.054 4.580 4.527 -0.001 0.000 0.299 404 F C 1.482 177.219 175.800 -0.106 0.000 1.096 404 F CA 1.198 59.144 58.000 -0.089 0.000 1.255 404 F CB -0.229 38.739 39.000 -0.053 0.000 0.997 404 F HN 0.551 nan 8.300 nan 0.000 0.479 405 A N -1.755 121.082 122.820 0.029 0.000 2.606 405 A HA 0.530 4.849 4.320 -0.001 0.000 0.293 405 A C -2.124 175.325 177.584 -0.225 0.000 1.082 405 A CA -1.137 50.816 52.037 -0.139 0.000 0.685 405 A CB 0.554 19.490 19.000 -0.107 0.000 1.284 405 A HN -0.163 nan 8.150 nan 0.000 0.408 406 P HA -0.113 nan 4.420 nan 0.000 0.221 406 P C 0.603 177.804 177.300 -0.165 0.000 1.145 406 P CA 1.674 64.578 63.100 -0.326 0.000 0.795 406 P CB 0.101 31.526 31.700 -0.458 0.000 0.775 407 N N -1.116 117.507 118.700 -0.129 0.000 2.234 407 N HA 0.102 4.841 4.740 -0.001 0.000 0.227 407 N C -0.191 175.331 175.510 0.019 0.000 1.151 407 N CA -0.111 52.956 53.050 0.027 0.000 0.865 407 N CB -0.062 38.530 38.487 0.175 0.000 1.066 407 N HN 0.047 nan 8.380 nan 0.000 0.515 408 L N 0.784 122.005 121.223 -0.004 0.000 2.448 408 L HA 0.464 4.804 4.340 -0.001 0.000 0.257 408 L C -1.605 175.320 176.870 0.091 0.000 1.504 408 L CA -0.483 54.386 54.840 0.049 0.000 0.852 408 L CB 0.840 42.938 42.059 0.065 0.000 1.051 408 L HN 0.162 nan 8.230 nan 0.000 0.518 409 L N 3.220 124.464 121.223 0.035 0.000 2.262 409 L HA 0.637 4.976 4.340 -0.001 0.000 0.288 409 L C -1.393 175.530 176.870 0.089 0.000 1.035 409 L CA -0.276 54.570 54.840 0.011 0.000 0.820 409 L CB 0.673 42.659 42.059 -0.122 0.000 1.204 409 L HN 0.416 nan 8.230 nan 0.000 0.424 410 L N 3.776 125.122 121.223 0.205 0.000 2.330 410 L HA 0.560 4.900 4.340 -0.001 0.000 0.271 410 L C -0.610 176.437 176.870 0.294 0.000 1.013 410 L CA -0.979 54.030 54.840 0.280 0.000 0.816 410 L CB 1.913 44.256 42.059 0.473 0.000 1.287 410 L HN 0.626 nan 8.230 nan 0.000 0.435 411 D N -0.199 120.354 120.400 0.255 0.000 2.440 411 D HA 0.251 4.891 4.640 -0.001 0.000 0.258 411 D C 0.843 177.318 176.300 0.291 0.000 1.092 411 D CA -0.810 53.329 54.000 0.231 0.000 1.016 411 D CB 0.996 41.865 40.800 0.115 0.000 1.141 411 D HN 0.407 nan 8.370 nan 0.000 0.552 412 R N -0.131 120.503 120.500 0.223 0.000 2.094 412 R HA -0.190 4.150 4.340 -0.001 0.000 0.239 412 R C 1.382 177.659 176.300 -0.040 0.000 1.137 412 R CA 1.663 57.855 56.100 0.153 0.000 0.943 412 R CB -0.389 29.981 30.300 0.116 0.000 0.850 412 R HN 0.489 nan 8.270 nan 0.000 0.433 413 N N 0.749 119.442 118.700 -0.012 0.000 2.137 413 N HA -0.217 4.522 4.740 -0.001 0.000 0.190 413 N C 1.711 177.165 175.510 -0.093 0.000 1.017 413 N CA 1.571 54.593 53.050 -0.048 0.000 0.859 413 N CB -0.246 38.231 38.487 -0.016 0.000 1.002 413 N HN 0.512 nan 8.380 nan 0.000 0.428 414 Q N -0.086 119.667 119.800 -0.078 0.000 2.224 414 Q HA 0.003 4.343 4.340 -0.001 0.000 0.203 414 Q C 2.144 177.982 176.000 -0.271 0.000 0.970 414 Q CA 1.016 56.759 55.803 -0.099 0.000 0.865 414 Q CB -0.132 28.610 28.738 0.005 0.000 0.922 414 Q HN 0.415 nan 8.270 nan 0.000 0.445 415 G N 1.283 109.733 108.800 -0.584 0.000 2.448 415 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.218 415 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.218 415 G C 1.176 175.782 174.900 -0.491 0.000 1.135 415 G CA 0.241 44.717 45.100 -1.040 0.000 0.784 415 G HN 0.210 nan 8.290 nan 0.000 0.543 416 K N 0.884 121.100 120.400 -0.306 0.000 2.281 416 K HA -0.065 4.254 4.320 -0.001 0.000 0.203 416 K C 2.663 179.182 176.600 -0.134 0.000 1.046 416 K CA 0.951 57.133 56.287 -0.175 0.000 0.938 416 K CB -0.143 32.287 32.500 -0.116 0.000 0.737 416 K HN 0.293 nan 8.250 nan 0.000 0.458 417 S N 0.986 116.602 115.700 -0.140 0.000 2.368 417 S HA -0.127 4.342 4.470 -0.001 0.000 0.226 417 S C 0.905 175.463 174.600 -0.070 0.000 1.044 417 S CA 1.141 59.285 58.200 -0.092 0.000 1.062 417 S CB -0.155 62.991 63.200 -0.089 0.000 0.931 417 S HN 0.092 nan 8.310 nan 0.000 0.440 418 V N 3.274 123.141 119.914 -0.077 0.000 2.644 418 V HA 0.371 4.490 4.120 -0.001 0.000 0.295 418 V C 0.282 176.367 176.094 -0.014 0.000 1.053 418 V CA -0.931 61.358 62.300 -0.018 0.000 0.987 418 V CB 1.322 33.163 31.823 0.030 0.000 1.006 418 V HN 0.538 nan 8.190 nan 0.000 0.472 419 E N 3.170 123.384 120.200 0.025 0.000 2.376 419 E HA 0.184 4.534 4.350 -0.001 0.000 0.266 419 E C 0.900 177.470 176.600 -0.051 0.000 1.009 419 E CA 0.637 57.037 56.400 0.002 0.000 0.902 419 E CB 0.743 30.459 29.700 0.026 0.000 0.972 419 E HN 1.297 nan 8.360 nan 0.000 0.439 420 G N 4.228 112.950 108.800 -0.131 0.000 2.160 420 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.251 420 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.251 420 G C 0.498 175.160 174.900 -0.397 0.000 1.008 420 G CA 0.718 45.660 45.100 -0.264 0.000 0.724 420 G HN 0.631 nan 8.290 nan 0.000 0.514 421 M N -0.517 118.955 119.600 -0.213 0.000 2.615 421 M HA 0.182 4.661 4.480 -0.001 0.000 0.262 421 M C 2.393 178.685 176.300 -0.012 0.000 1.198 421 M CA 1.305 56.556 55.300 -0.081 0.000 1.165 421 M CB 0.242 32.837 32.600 -0.008 0.000 1.310 421 M HN 0.129 nan 8.290 nan 0.000 0.494 422 V N 1.147 120.998 119.914 -0.107 0.000 2.332 422 V HA -0.274 3.845 4.120 -0.001 0.000 0.248 422 V C 1.943 178.077 176.094 0.066 0.000 1.055 422 V CA 2.213 64.474 62.300 -0.065 0.000 1.038 422 V CB -1.173 30.602 31.823 -0.081 0.000 0.651 422 V HN 0.531 nan 8.190 nan 0.000 0.450 423 E N 0.145 120.359 120.200 0.024 0.000 2.051 423 E HA -0.188 4.161 4.350 -0.001 0.000 0.192 423 E C 2.215 178.861 176.600 0.077 0.000 0.991 423 E CA 1.689 58.112 56.400 0.040 0.000 0.799 423 E CB -0.246 29.454 29.700 0.001 0.000 0.748 423 E HN 0.577 nan 8.360 nan 0.000 0.449 424 I N 0.272 120.889 120.570 0.078 0.000 2.226 424 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 424 I C 2.177 178.392 176.117 0.164 0.000 1.100 424 I CA 0.980 62.333 61.300 0.088 0.000 1.374 424 I CB -0.306 37.748 38.000 0.091 0.000 1.057 424 I HN 0.054 nan 8.210 nan 0.000 0.413 425 F N 1.641 121.614 119.950 0.038 0.000 2.065 425 F HA -0.338 4.188 4.527 -0.001 0.000 0.298 425 F C 2.423 178.243 175.800 0.034 0.000 1.112 425 F CA 1.832 59.869 58.000 0.061 0.000 1.212 425 F CB -0.230 38.813 39.000 0.072 0.000 0.975 425 F HN 0.148 nan 8.300 nan 0.000 0.476 426 D N -0.207 120.335 120.400 0.236 0.000 2.117 426 D HA -0.197 4.442 4.640 -0.001 0.000 0.197 426 D C 2.324 178.681 176.300 0.096 0.000 0.987 426 D CA 1.448 55.530 54.000 0.136 0.000 0.829 426 D CB -0.344 40.519 40.800 0.105 0.000 0.961 426 D HN 0.329 nan 8.370 nan 0.000 0.460 427 M N 0.129 119.795 119.600 0.110 0.000 2.086 427 M HA -0.130 4.349 4.480 -0.001 0.000 0.261 427 M C 2.425 178.791 176.300 0.110 0.000 1.067 427 M CA 1.083 56.479 55.300 0.161 0.000 1.116 427 M CB -0.316 32.366 32.600 0.137 0.000 1.348 427 M HN -0.007 nan 8.290 nan 0.000 0.407 428 L N 0.059 121.281 121.223 -0.001 0.000 2.046 428 L HA -0.221 4.119 4.340 -0.001 0.000 0.208 428 L C 2.405 179.222 176.870 -0.090 0.000 1.077 428 L CA 1.160 55.948 54.840 -0.087 0.000 0.747 428 L CB -0.666 41.280 42.059 -0.190 0.000 0.896 428 L HN 0.312 nan 8.230 nan 0.000 0.432 429 L N -0.501 120.685 121.223 -0.062 0.000 2.046 429 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 429 L C 2.884 179.732 176.870 -0.036 0.000 1.077 429 L CA 1.247 56.058 54.840 -0.047 0.000 0.747 429 L CB -0.728 41.334 42.059 0.004 0.000 0.896 429 L HN 0.261 nan 8.230 nan 0.000 0.432 430 A N -0.496 122.317 122.820 -0.011 0.000 1.902 430 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 430 A C 2.357 179.895 177.584 -0.076 0.000 1.181 430 A CA 2.353 54.371 52.037 -0.033 0.000 0.623 430 A CB -0.947 18.036 19.000 -0.028 0.000 0.818 430 A HN 0.399 nan 8.150 nan 0.000 0.443 431 T N -0.556 113.959 114.554 -0.064 0.000 2.684 431 T HA -0.149 4.201 4.350 -0.001 0.000 0.267 431 T C 2.266 176.774 174.700 -0.320 0.000 1.036 431 T CA 1.741 63.726 62.100 -0.192 0.000 1.148 431 T CB -0.380 68.398 68.868 -0.149 0.000 0.863 431 T HN 0.507 nan 8.240 nan 0.000 0.436 432 S N 0.685 116.277 115.700 -0.180 0.000 2.368 432 S HA -0.125 4.344 4.470 -0.001 0.000 0.225 432 S C 2.354 176.929 174.600 -0.042 0.000 1.030 432 S CA 1.560 59.704 58.200 -0.094 0.000 0.999 432 S CB -0.486 62.669 63.200 -0.075 0.000 0.844 432 S HN 0.466 nan 8.310 nan 0.000 0.459 433 S N 1.028 116.695 115.700 -0.056 0.000 2.382 433 S HA -0.063 4.406 4.470 -0.001 0.000 0.228 433 S C 1.882 176.476 174.600 -0.010 0.000 1.027 433 S CA 1.270 59.453 58.200 -0.029 0.000 0.991 433 S CB -0.402 62.779 63.200 -0.032 0.000 0.823 433 S HN 0.452 nan 8.310 nan 0.000 0.469 434 R N 1.177 121.647 120.500 -0.050 0.000 2.073 434 R HA 0.005 4.345 4.340 -0.001 0.000 0.234 434 R C 1.677 178.057 176.300 0.132 0.000 1.134 434 R CA 1.481 57.572 56.100 -0.016 0.000 0.952 434 R CB -0.954 29.284 30.300 -0.103 0.000 0.850 434 R HN 0.306 nan 8.270 nan 0.000 0.433 435 F N 0.696 120.670 119.950 0.039 0.000 2.161 435 F HA -0.059 4.467 4.527 -0.001 0.000 0.300 435 F C 2.385 178.200 175.800 0.024 0.000 1.089 435 F CA 1.344 59.381 58.000 0.062 0.000 1.282 435 F CB -0.779 38.281 39.000 0.101 0.000 1.010 435 F HN 0.131 nan 8.300 nan 0.000 0.485 436 R N 0.081 120.684 120.500 0.172 0.000 2.066 436 R HA -0.186 4.153 4.340 -0.001 0.000 0.232 436 R C 2.343 178.672 176.300 0.048 0.000 1.131 436 R CA 1.500 57.632 56.100 0.053 0.000 0.955 436 R CB -0.422 29.875 30.300 -0.005 0.000 0.851 436 R HN 0.258 nan 8.270 nan 0.000 0.432 437 M N -0.109 119.523 119.600 0.053 0.000 2.213 437 M HA -0.155 4.325 4.480 -0.001 0.000 0.263 437 M C 1.620 177.952 176.300 0.055 0.000 1.062 437 M CA 1.633 56.957 55.300 0.039 0.000 1.105 437 M CB 0.163 32.781 32.600 0.030 0.000 1.385 437 M HN 0.227 nan 8.290 nan 0.000 0.417 438 M N -0.452 119.206 119.600 0.096 0.000 2.556 438 M HA 0.012 4.491 4.480 -0.001 0.000 0.245 438 M C 0.396 176.741 176.300 0.075 0.000 1.128 438 M CA 0.136 55.494 55.300 0.096 0.000 1.069 438 M CB -0.026 32.665 32.600 0.152 0.000 1.469 438 M HN 0.320 nan 8.290 nan 0.000 0.494 439 N N 2.111 120.853 118.700 0.069 0.000 2.756 439 N HA -0.157 4.583 4.740 -0.001 0.000 0.248 439 N C -0.850 174.697 175.510 0.063 0.000 1.062 439 N CA 0.194 53.272 53.050 0.046 0.000 0.696 439 N CB -1.049 37.453 38.487 0.026 0.000 0.946 439 N HN 0.263 nan 8.380 nan 0.000 0.548 440 L N 1.221 122.496 121.223 0.087 0.000 2.559 440 L HA 0.074 4.413 4.340 -0.001 0.000 0.274 440 L C 0.565 177.543 176.870 0.179 0.000 1.205 440 L CA 0.756 55.638 54.840 0.070 0.000 0.907 440 L CB 0.572 42.587 42.059 -0.073 0.000 1.153 440 L HN 0.131 nan 8.230 nan 0.000 0.490 441 Q N 3.506 123.363 119.800 0.096 0.000 2.221 441 Q HA 0.309 4.649 4.340 -0.001 0.000 0.242 441 Q C 1.034 177.044 176.000 0.016 0.000 0.940 441 Q CA 0.350 56.225 55.803 0.120 0.000 0.896 441 Q CB 1.284 30.049 28.738 0.044 0.000 1.226 441 Q HN 0.865 nan 8.270 nan 0.000 0.463 442 G N 1.201 110.034 108.800 0.055 0.000 2.448 442 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.219 442 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.219 442 G C 0.940 175.752 174.900 -0.146 0.000 1.127 442 G CA 0.654 45.624 45.100 -0.217 0.000 0.766 442 G HN 0.508 nan 8.290 nan 0.000 0.552 443 E N 0.785 120.948 120.200 -0.062 0.000 2.072 443 E HA -0.036 4.313 4.350 -0.001 0.000 0.191 443 E C 2.395 178.947 176.600 -0.081 0.000 0.985 443 E CA 1.084 57.453 56.400 -0.053 0.000 0.801 443 E CB -0.168 29.515 29.700 -0.028 0.000 0.750 443 E HN 0.586 nan 8.360 nan 0.000 0.452 444 E N -0.406 119.741 120.200 -0.088 0.000 2.107 444 E HA -0.137 4.212 4.350 -0.001 0.000 0.191 444 E C 1.754 178.260 176.600 -0.157 0.000 0.982 444 E CA 0.629 56.972 56.400 -0.095 0.000 0.809 444 E CB -0.188 29.468 29.700 -0.073 0.000 0.756 444 E HN 0.242 nan 8.360 nan 0.000 0.459 445 F N 1.780 121.478 119.950 -0.420 0.000 2.134 445 F HA -0.202 4.324 4.527 -0.001 0.000 0.299 445 F C 2.120 177.690 175.800 -0.383 0.000 1.097 445 F CA 1.401 59.061 58.000 -0.566 0.000 1.264 445 F CB -0.297 37.994 39.000 -1.182 0.000 1.001 445 F HN -0.116 nan 8.300 nan 0.000 0.479 446 V N -2.010 117.610 119.914 -0.490 0.000 2.667 446 V HA -0.210 3.909 4.120 -0.001 0.000 0.252 446 V C 2.403 178.343 176.094 -0.258 0.000 1.065 446 V CA 1.488 63.526 62.300 -0.437 0.000 1.083 446 V CB -1.927 29.807 31.823 -0.149 0.000 0.692 446 V HN 0.512 nan 8.190 nan 0.000 0.468 447 C N 0.333 119.520 119.300 -0.189 0.000 2.453 447 C HA 0.024 4.483 4.460 -0.001 0.000 0.277 447 C C 2.756 177.677 174.990 -0.115 0.000 1.262 447 C CA 1.085 60.038 59.018 -0.107 0.000 1.718 447 C CB -1.134 26.566 27.740 -0.067 0.000 2.031 447 C HN 0.578 nan 8.230 nan 0.000 0.480 448 L N 0.716 121.837 121.223 -0.170 0.000 2.046 448 L HA -0.178 4.162 4.340 -0.001 0.000 0.208 448 L C 2.736 179.523 176.870 -0.140 0.000 1.077 448 L CA 1.509 56.277 54.840 -0.120 0.000 0.747 448 L CB -0.722 41.277 42.059 -0.101 0.000 0.896 448 L HN 0.388 nan 8.230 nan 0.000 0.432 449 K N -0.225 119.989 120.400 -0.310 0.000 2.097 449 K HA -0.146 4.173 4.320 -0.001 0.000 0.206 449 K C 2.226 178.872 176.600 0.077 0.000 1.049 449 K CA 1.543 57.680 56.287 -0.249 0.000 0.933 449 K CB 0.080 32.217 32.500 -0.605 0.000 0.717 449 K HN 0.171 nan 8.250 nan 0.000 0.442 450 S N 1.009 116.773 115.700 0.107 0.000 2.387 450 S HA -0.028 4.441 4.470 -0.001 0.000 0.226 450 S C 1.858 176.485 174.600 0.044 0.000 1.026 450 S CA 0.750 59.023 58.200 0.122 0.000 0.972 450 S CB -0.091 63.122 63.200 0.023 0.000 0.814 450 S HN 0.256 nan 8.310 nan 0.000 0.477 451 I N 1.370 121.950 120.570 0.015 0.000 2.226 451 I HA -0.202 3.967 4.170 -0.001 0.000 0.245 451 I C 2.004 178.139 176.117 0.030 0.000 1.100 451 I CA 1.213 62.521 61.300 0.013 0.000 1.374 451 I CB -0.385 37.622 38.000 0.013 0.000 1.057 451 I HN 0.265 nan 8.210 nan 0.000 0.413 452 I N 0.256 120.851 120.570 0.042 0.000 2.163 452 I HA -0.328 3.841 4.170 -0.001 0.000 0.243 452 I C 2.569 178.727 176.117 0.070 0.000 1.085 452 I CA 1.352 62.683 61.300 0.051 0.000 1.347 452 I CB -0.327 37.697 38.000 0.041 0.000 1.044 452 I HN 0.268 nan 8.210 nan 0.000 0.408 453 L N 0.727 122.022 121.223 0.120 0.000 2.017 453 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 453 L C 2.187 179.118 176.870 0.101 0.000 1.073 453 L CA 1.942 56.866 54.840 0.140 0.000 0.745 453 L CB -0.401 41.738 42.059 0.132 0.000 0.894 453 L HN 0.135 nan 8.230 nan 0.000 0.432 454 L N -0.613 120.640 121.223 0.050 0.000 2.270 454 L HA -0.054 4.285 4.340 -0.001 0.000 0.210 454 L C 2.336 179.138 176.870 -0.114 0.000 1.104 454 L CA 1.026 55.866 54.840 -0.001 0.000 0.804 454 L CB -0.618 41.420 42.059 -0.035 0.000 0.937 454 L HN 0.483 nan 8.230 nan 0.000 0.450 455 N N -0.548 118.100 118.700 -0.087 0.000 2.305 455 N HA -0.103 4.637 4.740 -0.001 0.000 0.179 455 N C 1.829 177.250 175.510 -0.148 0.000 1.019 455 N CA 0.800 53.762 53.050 -0.148 0.000 0.869 455 N CB 0.319 38.803 38.487 -0.006 0.000 1.000 455 N HN 0.107 nan 8.380 nan 0.000 0.431 456 S N -0.306 115.376 115.700 -0.029 0.000 2.370 456 S HA -0.081 4.389 4.470 -0.001 0.000 0.226 456 S C 1.651 176.254 174.600 0.005 0.000 1.033 456 S CA 1.515 59.731 58.200 0.026 0.000 1.011 456 S CB -0.384 62.827 63.200 0.019 0.000 0.852 456 S HN 0.604 nan 8.310 nan 0.000 0.457 457 G N -0.226 108.535 108.800 -0.064 0.000 3.020 457 G HA2 0.111 4.070 3.960 -0.001 0.000 0.217 457 G HA3 0.111 4.070 3.960 -0.001 0.000 0.217 457 G C 1.182 175.973 174.900 -0.182 0.000 1.144 457 G CA 0.118 45.211 45.100 -0.012 0.000 0.760 457 G HN 0.359 nan 8.290 nan 0.000 0.548 458 V N 0.411 119.990 119.914 -0.558 0.000 2.392 458 V HA -0.191 3.929 4.120 -0.001 0.000 0.249 458 V C 2.272 177.942 176.094 -0.706 0.000 1.059 458 V CA 1.624 63.301 62.300 -1.038 0.000 1.051 458 V CB -0.476 30.794 31.823 -0.921 0.000 0.658 458 V HN 0.498 nan 8.190 nan 0.000 0.455 459 Y N -0.085 120.110 120.300 -0.175 0.000 2.497 459 Y HA 0.016 4.566 4.550 -0.001 0.000 0.292 459 Y C 2.191 178.088 175.900 -0.004 0.000 1.137 459 Y CA 1.414 59.483 58.100 -0.053 0.000 1.285 459 Y CB -0.463 37.993 38.460 -0.007 0.000 0.991 459 Y HN 0.298 nan 8.280 nan 0.000 0.556 460 T N 0.441 115.076 114.554 0.136 0.000 3.355 460 T HA 0.236 4.585 4.350 -0.001 0.000 0.276 460 T C 0.034 174.817 174.700 0.139 0.000 1.003 460 T CA -0.380 61.841 62.100 0.202 0.000 0.943 460 T CB -0.892 68.140 68.868 0.274 0.000 1.158 460 T HN -0.176 nan 8.240 nan 0.000 0.513 465 T N -0.536 114.010 114.554 -0.013 0.000 2.893 465 T HA 0.638 4.987 4.350 -0.001 0.000 0.279 465 T C 1.553 176.241 174.700 -0.021 0.000 0.991 465 T CA -0.789 61.294 62.100 -0.027 0.000 0.950 465 T CB 0.444 69.279 68.868 -0.054 0.000 1.223 465 T HN 0.137 nan 8.240 nan 0.000 0.585 466 L N -0.241 120.965 121.223 -0.028 0.000 2.056 466 L HA 0.042 4.381 4.340 -0.001 0.000 0.207 466 L C 2.822 179.674 176.870 -0.030 0.000 1.078 466 L CA 1.219 56.045 54.840 -0.023 0.000 0.749 466 L CB -0.622 41.421 42.059 -0.026 0.000 0.901 466 L HN 0.617 nan 8.230 nan 0.000 0.433 467 K N 0.814 121.182 120.400 -0.053 0.000 2.057 467 K HA -0.143 4.176 4.320 -0.001 0.000 0.206 467 K C 2.332 178.893 176.600 -0.065 0.000 1.050 467 K CA 1.794 58.038 56.287 -0.072 0.000 0.935 467 K CB -0.421 32.015 32.500 -0.108 0.000 0.715 467 K HN 0.339 nan 8.250 nan 0.000 0.439 468 S N 0.374 116.038 115.700 -0.059 0.000 2.383 468 S HA -0.160 4.309 4.470 -0.001 0.000 0.229 468 S C 2.072 176.702 174.600 0.051 0.000 1.030 468 S CA 1.235 59.425 58.200 -0.016 0.000 1.002 468 S CB -0.662 62.542 63.200 0.007 0.000 0.829 468 S HN 0.313 nan 8.310 nan 0.000 0.467 469 L N 1.066 122.309 121.223 0.034 0.000 2.017 469 L HA -0.100 4.240 4.340 -0.001 0.000 0.208 469 L C 3.109 180.013 176.870 0.056 0.000 1.073 469 L CA 1.701 56.571 54.840 0.051 0.000 0.745 469 L CB -0.566 41.512 42.059 0.032 0.000 0.894 469 L HN 0.351 nan 8.230 nan 0.000 0.432 470 E N -0.141 120.076 120.200 0.028 0.000 2.077 470 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 470 E C 2.067 178.700 176.600 0.056 0.000 0.989 470 E CA 0.899 57.315 56.400 0.025 0.000 0.800 470 E CB -0.115 29.575 29.700 -0.016 0.000 0.746 470 E HN 0.479 nan 8.360 nan 0.000 0.452 471 E N 0.982 121.212 120.200 0.051 0.000 2.028 471 E HA -0.133 4.216 4.350 -0.001 0.000 0.191 471 E C 2.051 178.753 176.600 0.170 0.000 0.988 471 E CA 0.878 57.339 56.400 0.103 0.000 0.799 471 E CB -0.172 29.554 29.700 0.043 0.000 0.755 471 E HN 0.254 nan 8.360 nan 0.000 0.447 472 K N 0.700 121.194 120.400 0.158 0.000 2.097 472 K HA -0.159 4.161 4.320 -0.001 0.000 0.205 472 K C 1.960 178.592 176.600 0.053 0.000 1.050 472 K CA 1.367 57.684 56.287 0.050 0.000 0.938 472 K CB -0.140 32.429 32.500 0.114 0.000 0.718 472 K HN 0.039 nan 8.250 nan 0.000 0.442 473 D N 0.324 120.803 120.400 0.131 0.000 2.097 473 D HA -0.216 4.423 4.640 -0.001 0.000 0.195 473 D C 1.939 178.313 176.300 0.124 0.000 0.989 473 D CA 1.343 55.429 54.000 0.143 0.000 0.827 473 D CB 0.056 40.922 40.800 0.111 0.000 0.966 473 D HN 0.233 nan 8.370 nan 0.000 0.456 474 H N 0.013 119.091 119.070 0.013 0.000 2.290 474 H HA -0.055 4.500 4.556 -0.001 0.000 0.298 474 H C 2.086 177.397 175.328 -0.028 0.000 1.087 474 H CA 1.926 57.971 56.048 -0.005 0.000 1.291 474 H CB -0.506 29.245 29.762 -0.017 0.000 1.369 474 H HN 0.231 nan 8.280 nan 0.000 0.492 475 I N -0.057 120.408 120.570 -0.175 0.000 2.208 475 I HA -0.341 3.829 4.170 -0.001 0.000 0.245 475 I C 2.282 178.229 176.117 -0.283 0.000 1.097 475 I CA 1.540 62.658 61.300 -0.304 0.000 1.363 475 I CB -0.381 37.419 38.000 -0.333 0.000 1.051 475 I HN 0.450 nan 8.210 nan 0.000 0.413 476 H N 0.644 119.664 119.070 -0.083 0.000 2.423 476 H HA -0.014 4.541 4.556 -0.001 0.000 0.297 476 H C 2.371 177.663 175.328 -0.060 0.000 1.075 476 H CA 1.042 57.052 56.048 -0.063 0.000 1.342 476 H CB -0.135 29.608 29.762 -0.031 0.000 1.395 476 H HN 0.323 nan 8.280 nan 0.000 0.530 477 R N 0.112 120.635 120.500 0.037 0.000 2.092 477 R HA -0.053 4.287 4.340 -0.001 0.000 0.231 477 R C 2.361 178.630 176.300 -0.052 0.000 1.119 477 R CA 0.943 57.045 56.100 0.002 0.000 0.970 477 R CB -0.143 30.164 30.300 0.013 0.000 0.864 477 R HN 0.094 nan 8.270 nan 0.000 0.440 478 V N 1.634 121.460 119.914 -0.147 0.000 2.358 478 V HA -0.205 3.915 4.120 -0.001 0.000 0.246 478 V C 2.361 178.407 176.094 -0.080 0.000 1.047 478 V CA 1.480 63.689 62.300 -0.152 0.000 1.035 478 V CB -0.425 31.235 31.823 -0.270 0.000 0.658 478 V HN 0.259 nan 8.190 nan 0.000 0.452 479 L N -0.147 121.039 121.223 -0.062 0.000 2.042 479 L HA -0.203 4.137 4.340 -0.001 0.000 0.210 479 L C 2.416 179.290 176.870 0.007 0.000 1.076 479 L CA 1.646 56.478 54.840 -0.015 0.000 0.749 479 L CB -0.794 41.279 42.059 0.024 0.000 0.893 479 L HN 0.332 nan 8.230 nan 0.000 0.432 480 D N -0.016 120.394 120.400 0.015 0.000 2.149 480 D HA -0.205 4.434 4.640 -0.001 0.000 0.198 480 D C 2.128 178.431 176.300 0.005 0.000 0.990 480 D CA 1.174 55.183 54.000 0.015 0.000 0.839 480 D CB 0.001 40.811 40.800 0.016 0.000 0.948 480 D HN 0.148 nan 8.370 nan 0.000 0.460 481 K N 0.455 120.850 120.400 -0.007 0.000 2.057 481 K HA -0.010 4.309 4.320 -0.001 0.000 0.207 481 K C 2.110 178.707 176.600 -0.005 0.000 1.049 481 K CA 0.634 56.915 56.287 -0.010 0.000 0.931 481 K CB -0.137 32.350 32.500 -0.022 0.000 0.714 481 K HN 0.098 nan 8.250 nan 0.000 0.440 482 I N 0.167 120.732 120.570 -0.008 0.000 2.394 482 I HA -0.238 3.932 4.170 -0.001 0.000 0.251 482 I C 1.797 177.921 176.117 0.012 0.000 1.136 482 I CA 1.151 62.450 61.300 -0.003 0.000 1.425 482 I CB -0.385 37.607 38.000 -0.013 0.000 1.079 482 I HN 0.202 nan 8.210 nan 0.000 0.425 483 T N 0.206 114.770 114.554 0.017 0.000 2.708 483 T HA -0.164 4.185 4.350 -0.001 0.000 0.266 483 T C 1.519 176.243 174.700 0.040 0.000 1.037 483 T CA 1.489 63.607 62.100 0.030 0.000 1.146 483 T CB -0.303 68.582 68.868 0.030 0.000 0.865 483 T HN 0.327 nan 8.240 nan 0.000 0.435 484 D N 1.094 121.514 120.400 0.034 0.000 2.149 484 D HA -0.081 4.559 4.640 -0.001 0.000 0.198 484 D C 2.250 178.591 176.300 0.068 0.000 0.990 484 D CA 1.261 55.286 54.000 0.042 0.000 0.839 484 D CB -0.515 40.293 40.800 0.014 0.000 0.948 484 D HN 0.360 nan 8.370 nan 0.000 0.460 485 T N 1.371 115.958 114.554 0.056 0.000 2.708 485 T HA -0.075 4.274 4.350 -0.001 0.000 0.266 485 T C 2.308 177.068 174.700 0.100 0.000 1.037 485 T CA 0.470 62.623 62.100 0.089 0.000 1.146 485 T CB -0.321 68.577 68.868 0.049 0.000 0.865 485 T HN 0.107 nan 8.240 nan 0.000 0.435 486 L N 0.447 121.704 121.223 0.057 0.000 2.042 486 L HA -0.087 4.253 4.340 -0.001 0.000 0.210 486 L C 2.512 179.412 176.870 0.050 0.000 1.076 486 L CA 0.946 55.809 54.840 0.039 0.000 0.749 486 L CB -0.464 41.611 42.059 0.027 0.000 0.893 486 L HN 0.241 nan 8.230 nan 0.000 0.432 487 I N -0.769 119.846 120.570 0.075 0.000 2.226 487 I HA -0.348 3.821 4.170 -0.001 0.000 0.245 487 I C 2.484 178.657 176.117 0.093 0.000 1.100 487 I CA 1.597 62.946 61.300 0.082 0.000 1.374 487 I CB -1.297 36.765 38.000 0.102 0.000 1.057 487 I HN 0.475 nan 8.210 nan 0.000 0.413 488 H N 1.378 120.456 119.070 0.013 0.000 2.265 488 H HA -0.197 4.359 4.556 -0.001 0.000 0.295 488 H C 2.465 177.795 175.328 0.003 0.000 1.084 488 H CA 1.856 57.909 56.048 0.008 0.000 1.261 488 H CB -0.001 29.765 29.762 0.006 0.000 1.360 488 H HN 0.196 nan 8.280 nan 0.000 0.487 489 L N 0.219 121.354 121.223 -0.146 0.000 2.021 489 L HA -0.292 4.048 4.340 -0.001 0.000 0.215 489 L C 3.080 179.870 176.870 -0.134 0.000 1.074 489 L CA 1.731 56.455 54.840 -0.194 0.000 0.760 489 L CB -0.400 41.612 42.059 -0.078 0.000 0.889 489 L HN 0.408 nan 8.230 nan 0.000 0.433 490 M N -1.014 118.547 119.600 -0.064 0.000 2.117 490 M HA -0.182 4.298 4.480 -0.001 0.000 0.262 490 M C 2.539 178.806 176.300 -0.055 0.000 1.065 490 M CA 1.749 57.022 55.300 -0.045 0.000 1.114 490 M CB -0.556 32.033 32.600 -0.017 0.000 1.361 490 M HN 0.339 nan 8.290 nan 0.000 0.408 491 A N 0.825 123.615 122.820 -0.051 0.000 1.883 491 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 491 A C 2.148 179.696 177.584 -0.060 0.000 1.186 491 A CA 1.844 53.858 52.037 -0.038 0.000 0.624 491 A CB -0.589 18.418 19.000 0.012 0.000 0.822 491 A HN 0.427 nan 8.150 nan 0.000 0.444 492 K N -0.483 119.844 120.400 -0.123 0.000 2.097 492 K HA -0.066 4.254 4.320 -0.001 0.000 0.206 492 K C 2.197 178.750 176.600 -0.078 0.000 1.049 492 K CA 1.038 57.254 56.287 -0.119 0.000 0.933 492 K CB -0.344 32.028 32.500 -0.213 0.000 0.717 492 K HN 0.449 nan 8.250 nan 0.000 0.442 493 A N 0.438 123.212 122.820 -0.077 0.000 2.076 493 A HA -0.068 4.251 4.320 -0.001 0.000 0.220 493 A C 1.578 179.140 177.584 -0.036 0.000 1.160 493 A CA 1.688 53.696 52.037 -0.049 0.000 0.653 493 A CB -0.556 18.419 19.000 -0.042 0.000 0.801 493 A HN 0.509 nan 8.150 nan 0.000 0.455 494 G N -2.326 106.451 108.800 -0.037 0.000 2.163 494 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.213 494 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.213 494 G C 0.058 174.941 174.900 -0.029 0.000 0.991 494 G CA 0.022 45.105 45.100 -0.028 0.000 0.653 494 G HN 0.413 nan 8.290 nan 0.000 0.518 495 L N 1.926 123.128 121.223 -0.035 0.000 2.452 495 L HA 0.434 4.774 4.340 -0.001 0.000 0.267 495 L C 1.692 178.531 176.870 -0.052 0.000 1.188 495 L CA 0.262 55.079 54.840 -0.039 0.000 0.821 495 L CB 0.437 42.472 42.059 -0.041 0.000 1.102 495 L HN 0.428 nan 8.230 nan 0.000 0.470 496 T N -1.184 113.335 114.554 -0.057 0.000 2.828 496 T HA 0.220 4.570 4.350 -0.001 0.000 0.290 496 T C 1.403 176.023 174.700 -0.132 0.000 1.019 496 T CA -0.728 61.329 62.100 -0.071 0.000 1.031 496 T CB 0.908 69.743 68.868 -0.054 0.000 1.001 496 T HN 0.473 nan 8.240 nan 0.000 0.531 497 L N 0.442 121.570 121.223 -0.159 0.000 2.043 497 L HA -0.208 4.132 4.340 -0.001 0.000 0.212 497 L C 3.209 179.761 176.870 -0.530 0.000 1.075 497 L CA 1.976 56.617 54.840 -0.332 0.000 0.752 497 L CB -0.658 41.279 42.059 -0.202 0.000 0.891 497 L HN 0.870 nan 8.230 nan 0.000 0.432 498 Q N -0.110 119.546 119.800 -0.239 0.000 2.050 498 Q HA -0.260 4.079 4.340 -0.001 0.000 0.202 498 Q C 2.213 178.149 176.000 -0.106 0.000 0.980 498 Q CA 1.706 57.434 55.803 -0.126 0.000 0.840 498 Q CB -0.001 28.718 28.738 -0.032 0.000 0.898 498 Q HN 0.567 nan 8.270 nan 0.000 0.424 499 Q N -0.272 119.469 119.800 -0.097 0.000 2.167 499 Q HA -0.197 4.142 4.340 -0.001 0.000 0.202 499 Q C 2.092 178.059 176.000 -0.054 0.000 0.970 499 Q CA 1.410 57.181 55.803 -0.053 0.000 0.855 499 Q CB 0.037 28.750 28.738 -0.042 0.000 0.911 499 Q HN 0.515 nan 8.270 nan 0.000 0.438 500 Q N -0.282 119.444 119.800 -0.124 0.000 2.046 500 Q HA -0.170 4.169 4.340 -0.001 0.000 0.200 500 Q C 1.752 177.766 176.000 0.023 0.000 0.975 500 Q CA 1.438 57.195 55.803 -0.077 0.000 0.836 500 Q CB -0.163 28.498 28.738 -0.128 0.000 0.896 500 Q HN 0.615 nan 8.270 nan 0.000 0.428 501 H N 0.205 119.285 119.070 0.017 0.000 2.321 501 H HA -0.112 4.443 4.556 -0.001 0.000 0.300 501 H C 2.213 177.552 175.328 0.019 0.000 1.087 501 H CA 1.006 57.065 56.048 0.018 0.000 1.319 501 H CB 0.140 29.910 29.762 0.015 0.000 1.379 501 H HN 0.271 nan 8.280 nan 0.000 0.501 502 Q N 0.427 120.306 119.800 0.132 0.000 2.084 502 Q HA -0.158 4.181 4.340 -0.001 0.000 0.202 502 Q C 2.426 178.466 176.000 0.066 0.000 0.978 502 Q CA 1.078 56.929 55.803 0.080 0.000 0.844 502 Q CB -0.009 28.760 28.738 0.051 0.000 0.898 502 Q HN 0.354 nan 8.270 nan 0.000 0.426 503 R N 0.441 120.975 120.500 0.056 0.000 2.075 503 R HA -0.151 4.188 4.340 -0.001 0.000 0.232 503 R C 2.263 178.603 176.300 0.065 0.000 1.126 503 R CA 0.876 57.008 56.100 0.054 0.000 0.963 503 R CB -0.219 30.103 30.300 0.037 0.000 0.858 503 R HN 0.215 nan 8.270 nan 0.000 0.435 504 L N 0.761 122.028 121.223 0.073 0.000 2.042 504 L HA -0.111 4.228 4.340 -0.001 0.000 0.210 504 L C 2.223 179.136 176.870 0.072 0.000 1.076 504 L CA 2.248 57.133 54.840 0.074 0.000 0.749 504 L CB -0.679 41.434 42.059 0.090 0.000 0.893 504 L HN 0.237 nan 8.230 nan 0.000 0.432 505 A N -1.062 121.801 122.820 0.072 0.000 1.877 505 A HA -0.263 4.057 4.320 -0.001 0.000 0.216 505 A C 2.186 179.809 177.584 0.064 0.000 1.186 505 A CA 1.836 53.909 52.037 0.061 0.000 0.620 505 A CB -0.649 18.383 19.000 0.054 0.000 0.822 505 A HN 0.661 nan 8.150 nan 0.000 0.443 506 Q N -0.343 119.499 119.800 0.069 0.000 2.096 506 Q HA -0.130 4.209 4.340 -0.001 0.000 0.204 506 Q C 2.078 178.143 176.000 0.107 0.000 0.982 506 Q CA 1.632 57.480 55.803 0.076 0.000 0.850 506 Q CB -0.385 28.398 28.738 0.076 0.000 0.901 506 Q HN 0.692 nan 8.270 nan 0.000 0.422 507 L N 0.099 121.392 121.223 0.117 0.000 2.056 507 L HA -0.178 4.161 4.340 -0.001 0.000 0.207 507 L C 2.243 179.196 176.870 0.138 0.000 1.078 507 L CA 0.896 55.828 54.840 0.153 0.000 0.749 507 L CB -0.421 41.704 42.059 0.110 0.000 0.901 507 L HN 0.264 nan 8.230 nan 0.000 0.433 508 L N -0.587 120.695 121.223 0.098 0.000 2.141 508 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 508 L C 2.450 179.370 176.870 0.085 0.000 1.094 508 L CA 0.905 55.797 54.840 0.087 0.000 0.763 508 L CB -0.407 41.693 42.059 0.068 0.000 0.908 508 L HN 0.300 nan 8.230 nan 0.000 0.437 509 L N -0.319 120.951 121.223 0.078 0.000 2.201 509 L HA -0.172 4.168 4.340 -0.001 0.000 0.212 509 L C 2.432 179.350 176.870 0.081 0.000 1.105 509 L CA 1.049 55.927 54.840 0.064 0.000 0.775 509 L CB -0.258 41.828 42.059 0.044 0.000 0.913 509 L HN 0.240 nan 8.230 nan 0.000 0.440 510 I N -0.260 120.373 120.570 0.106 0.000 2.394 510 I HA -0.294 3.875 4.170 -0.001 0.000 0.251 510 I C 2.306 178.504 176.117 0.136 0.000 1.136 510 I CA 1.061 62.434 61.300 0.121 0.000 1.425 510 I CB -0.170 37.923 38.000 0.156 0.000 1.079 510 I HN 0.242 nan 8.210 nan 0.000 0.425 511 L N -0.195 121.106 121.223 0.130 0.000 2.187 511 L HA -0.208 4.131 4.340 -0.001 0.000 0.213 511 L C 2.540 179.460 176.870 0.084 0.000 1.100 511 L CA 1.035 55.938 54.840 0.105 0.000 0.765 511 L CB -0.556 41.560 42.059 0.095 0.000 0.904 511 L HN 0.205 nan 8.230 nan 0.000 0.437 512 S N -1.911 113.843 115.700 0.089 0.000 2.387 512 S HA -0.170 4.299 4.470 -0.001 0.000 0.226 512 S C 1.910 176.580 174.600 0.117 0.000 1.026 512 S CA 0.540 58.788 58.200 0.079 0.000 0.972 512 S CB -0.307 62.927 63.200 0.057 0.000 0.814 512 S HN 0.515 nan 8.310 nan 0.000 0.477 513 H N 0.774 119.863 119.070 0.032 0.000 2.389 513 H HA 0.062 4.617 4.556 -0.001 0.000 0.299 513 H C 1.941 177.305 175.328 0.059 0.000 1.081 513 H CA 1.204 57.282 56.048 0.051 0.000 1.345 513 H CB -0.073 29.693 29.762 0.006 0.000 1.393 513 H HN 0.342 nan 8.280 nan 0.000 0.520 514 I N 0.509 121.052 120.570 -0.045 0.000 2.315 514 I HA -0.230 3.940 4.170 -0.001 0.000 0.248 514 I C 2.797 178.856 176.117 -0.096 0.000 1.117 514 I CA 0.935 62.167 61.300 -0.112 0.000 1.404 514 I CB -0.176 37.814 38.000 -0.017 0.000 1.071 514 I HN 0.136 nan 8.210 nan 0.000 0.419 515 R N 0.653 121.138 120.500 -0.025 0.000 2.096 515 R HA -0.262 4.077 4.340 -0.001 0.000 0.235 515 R C 2.339 178.628 176.300 -0.019 0.000 1.127 515 R CA 1.879 57.967 56.100 -0.020 0.000 0.968 515 R CB -0.755 29.558 30.300 0.023 0.000 0.861 515 R HN 0.394 nan 8.270 nan 0.000 0.440 516 H N -0.155 118.854 119.070 -0.102 0.000 2.321 516 H HA -0.002 4.554 4.556 -0.001 0.000 0.300 516 H C 1.790 177.035 175.328 -0.138 0.000 1.087 516 H CA 2.513 58.505 56.048 -0.094 0.000 1.319 516 H CB -0.164 29.567 29.762 -0.051 0.000 1.379 516 H HN 0.202 nan 8.280 nan 0.000 0.501 517 M N -0.911 118.486 119.600 -0.339 0.000 2.117 517 M HA -0.186 4.293 4.480 -0.001 0.000 0.262 517 M C 2.624 178.775 176.300 -0.247 0.000 1.065 517 M CA 1.710 56.801 55.300 -0.349 0.000 1.114 517 M CB -0.307 32.096 32.600 -0.328 0.000 1.361 517 M HN 0.300 nan 8.290 nan 0.000 0.408 518 S N 0.737 116.309 115.700 -0.213 0.000 2.359 518 S HA -0.154 4.315 4.470 -0.001 0.000 0.224 518 S C 1.669 176.152 174.600 -0.195 0.000 1.035 518 S CA 1.551 59.619 58.200 -0.219 0.000 1.018 518 S CB -0.296 62.763 63.200 -0.234 0.000 0.876 518 S HN 0.452 nan 8.310 nan 0.000 0.448 519 N N 1.318 119.920 118.700 -0.164 0.000 2.120 519 N HA -0.045 4.694 4.740 -0.001 0.000 0.188 519 N C 1.673 177.118 175.510 -0.108 0.000 1.024 519 N CA 1.051 54.032 53.050 -0.116 0.000 0.852 519 N CB -0.321 38.127 38.487 -0.065 0.000 1.003 519 N HN 0.389 nan 8.380 nan 0.000 0.424 520 K N 0.565 120.858 120.400 -0.177 0.000 2.097 520 K HA -0.001 4.318 4.320 -0.001 0.000 0.206 520 K C 2.045 178.623 176.600 -0.037 0.000 1.049 520 K CA 0.863 57.070 56.287 -0.132 0.000 0.933 520 K CB -0.874 31.485 32.500 -0.235 0.000 0.717 520 K HN 0.250 nan 8.250 nan 0.000 0.442 521 G N 1.200 109.969 108.800 -0.052 0.000 2.408 521 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.217 521 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.217 521 G C 1.542 176.478 174.900 0.060 0.000 1.150 521 G CA 0.442 45.561 45.100 0.030 0.000 0.776 521 G HN 0.106 nan 8.290 nan 0.000 0.542 522 M N 0.443 120.039 119.600 -0.007 0.000 2.132 522 M HA 0.022 4.502 4.480 -0.001 0.000 0.263 522 M C 2.347 178.714 176.300 0.111 0.000 1.065 522 M CA 1.004 56.325 55.300 0.035 0.000 1.122 522 M CB -0.985 31.595 32.600 -0.034 0.000 1.365 522 M HN 0.357 nan 8.290 nan 0.000 0.411 523 E N -0.745 119.512 120.200 0.095 0.000 2.085 523 E HA -0.238 4.111 4.350 -0.001 0.000 0.194 523 E C 1.999 178.735 176.600 0.227 0.000 0.994 523 E CA 1.198 57.687 56.400 0.148 0.000 0.801 523 E CB -0.354 29.401 29.700 0.091 0.000 0.743 523 E HN 0.619 nan 8.360 nan 0.000 0.453 524 H N 0.693 119.807 119.070 0.074 0.000 2.267 524 H HA -0.145 4.410 4.556 -0.001 0.000 0.297 524 H C 2.357 177.741 175.328 0.093 0.000 1.080 524 H CA 1.293 57.383 56.048 0.070 0.000 1.278 524 H CB -0.009 29.785 29.762 0.053 0.000 1.365 524 H HN 0.072 nan 8.280 nan 0.000 0.489 525 L N -0.239 121.037 121.223 0.088 0.000 1.990 525 L HA -0.291 4.048 4.340 -0.001 0.000 0.213 525 L C 2.566 179.501 176.870 0.108 0.000 1.072 525 L CA 1.810 56.670 54.840 0.033 0.000 0.755 525 L CB -0.665 41.477 42.059 0.137 0.000 0.889 525 L HN 0.401 nan 8.230 nan 0.000 0.432 526 Y N 0.469 120.798 120.300 0.047 0.000 2.256 526 Y HA -0.305 4.244 4.550 -0.001 0.000 0.288 526 Y C 2.794 178.718 175.900 0.039 0.000 1.155 526 Y CA 1.389 59.517 58.100 0.047 0.000 1.203 526 Y CB 0.014 38.507 38.460 0.056 0.000 0.980 526 Y HN 0.313 nan 8.280 nan 0.000 0.530 527 S N -0.289 115.428 115.700 0.029 0.000 2.603 527 S HA 0.043 4.512 4.470 -0.001 0.000 0.229 527 S C 0.355 174.910 174.600 -0.075 0.000 0.972 527 S CA 0.179 58.352 58.200 -0.045 0.000 0.935 527 S CB -0.501 62.742 63.200 0.072 0.000 0.769 527 S HN 0.370 nan 8.310 nan 0.000 0.536 528 M N 0.000 119.551 119.600 -0.081 0.000 2.572 528 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 528 M CA 0.000 55.254 55.300 -0.077 0.000 0.988 528 M CB 0.000 32.553 32.600 -0.078 0.000 1.302 528 M HN 0.000 nan 8.290 nan 0.000 0.411