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 1qc5_1_B DATA FIRST_RESID 332 DATA SEQUENCE QLDIVIVLDG SNSIYPWDSV TAFLNDLLER MDIGPKQTQV GIVQYGENVT DATA SEQUENCE HEFNLNKYSS TEEVLVAAKK IVQRGGRQTM TALGIDTARK EAFTEARGAR DATA SEQUENCE RGVKKVMVIV TDGESHDNHR LKKVIQDCED ENIQRFSIAI LGSYNRGNLS DATA SEQUENCE TEKFVEEIKS IASEPTEKHF FNVSDEIALV TIVKTLGERI 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 332 Q HA 0.000 nan 4.340 nan 0.000 0.214 332 Q C 0.000 176.036 176.000 0.060 0.000 1.003 332 Q CA 0.000 55.831 55.803 0.046 0.000 1.022 332 Q CB 0.000 28.761 28.738 0.039 0.000 1.108 333 L N 1.943 123.210 121.223 0.072 0.000 2.409 333 L HA 0.567 4.906 4.340 -0.002 0.000 0.272 333 L C -1.349 175.596 176.870 0.125 0.000 0.980 333 L CA -0.880 54.018 54.840 0.096 0.000 0.826 333 L CB 1.942 44.056 42.059 0.092 0.000 1.268 333 L HN -0.052 nan 8.230 nan 0.000 0.407 334 D N 4.253 124.759 120.400 0.176 0.000 2.427 334 D HA 0.508 5.147 4.640 -0.002 0.000 0.226 334 D C -0.435 176.065 176.300 0.334 0.000 1.076 334 D CA 0.054 54.203 54.000 0.249 0.000 0.849 334 D CB 1.713 42.715 40.800 0.336 0.000 1.052 334 D HN 0.242 nan 8.370 nan 0.000 0.515 335 I N 1.952 122.655 120.570 0.220 0.000 2.354 335 I HA 0.321 4.490 4.170 -0.002 0.000 0.292 335 I C -0.298 175.872 176.117 0.089 0.000 0.989 335 I CA -0.958 60.465 61.300 0.204 0.000 1.188 335 I CB 1.965 40.043 38.000 0.130 0.000 1.342 335 I HN -0.108 nan 8.210 nan 0.000 0.457 336 V N 7.467 127.427 119.914 0.077 0.000 2.444 336 V HA 0.428 4.547 4.120 -0.002 0.000 0.294 336 V C 0.048 176.147 176.094 0.009 0.000 1.022 336 V CA -0.465 61.762 62.300 -0.122 0.000 0.850 336 V CB 1.882 33.398 31.823 -0.513 0.000 0.992 336 V HN 0.485 nan 8.190 nan 0.000 0.426 337 I N 5.285 125.841 120.570 -0.022 0.000 2.331 337 I HA 0.378 4.547 4.170 -0.002 0.000 0.292 337 I C -0.397 175.739 176.117 0.032 0.000 0.998 337 I CA -0.604 60.718 61.300 0.037 0.000 1.267 337 I CB 1.701 39.717 38.000 0.027 0.000 1.386 337 I HN 0.261 nan 8.210 nan 0.000 0.476 338 V N 7.894 127.872 119.914 0.105 0.000 2.313 338 V HA 0.352 4.471 4.120 -0.002 0.000 0.278 338 V C 0.064 176.306 176.094 0.248 0.000 1.017 338 V CA -0.477 61.918 62.300 0.158 0.000 0.823 338 V CB 1.039 32.952 31.823 0.150 0.000 1.010 338 V HN 0.482 nan 8.190 nan 0.000 0.443 339 L N 3.784 125.131 121.223 0.207 0.000 2.282 339 L HA 0.516 4.855 4.340 -0.002 0.000 0.288 339 L C 0.181 176.999 176.870 -0.086 0.000 1.033 339 L CA -0.495 54.428 54.840 0.138 0.000 0.807 339 L CB 1.420 43.571 42.059 0.154 0.000 1.209 339 L HN 0.502 nan 8.230 nan 0.000 0.423 340 D N 2.442 122.719 120.400 -0.206 0.000 2.348 340 D HA 0.113 4.751 4.640 -0.002 0.000 0.253 340 D C 0.772 176.951 176.300 -0.201 0.000 1.161 340 D CA 0.021 53.637 54.000 -0.640 0.000 0.876 340 D CB 1.966 42.637 40.800 -0.214 0.000 1.160 340 D HN 0.686 nan 8.370 nan 0.000 0.459 341 G N 2.111 110.735 108.800 -0.292 0.000 3.337 341 G HA2 0.027 3.986 3.960 -0.002 0.000 0.246 341 G HA3 0.027 3.986 3.960 -0.002 0.000 0.246 341 G C 0.507 175.308 174.900 -0.165 0.000 1.131 341 G CA -0.017 44.983 45.100 -0.166 0.000 0.773 341 G HN 0.517 nan 8.290 nan 0.000 0.544 342 S N 0.377 116.020 115.700 -0.097 0.000 2.525 342 S HA 0.022 4.491 4.470 -0.002 0.000 0.285 342 S C 1.430 176.027 174.600 -0.005 0.000 1.283 342 S CA -0.329 57.843 58.200 -0.046 0.000 1.072 342 S CB 0.685 63.886 63.200 0.001 0.000 0.867 342 S HN 0.258 nan 8.310 nan 0.000 0.492 343 N N 3.208 121.890 118.700 -0.030 0.000 2.242 343 N HA -0.191 4.548 4.740 -0.002 0.000 0.191 343 N C 1.906 177.441 175.510 0.041 0.000 1.005 343 N CA 1.741 54.783 53.050 -0.013 0.000 0.877 343 N CB -0.702 37.764 38.487 -0.034 0.000 0.983 343 N HN 0.929 nan 8.380 nan 0.000 0.439 344 S N 0.391 116.121 115.700 0.050 0.000 2.447 344 S HA -0.022 4.447 4.470 -0.002 0.000 0.233 344 S C 1.050 175.731 174.600 0.134 0.000 1.006 344 S CA 0.183 58.426 58.200 0.072 0.000 0.957 344 S CB -0.303 62.940 63.200 0.071 0.000 0.773 344 S HN 0.211 nan 8.310 nan 0.000 0.507 345 I N 1.978 122.648 120.570 0.166 0.000 2.517 345 I HA 0.282 4.451 4.170 -0.002 0.000 0.285 345 I C -0.517 175.799 176.117 0.332 0.000 1.106 345 I CA -0.087 61.350 61.300 0.228 0.000 1.402 345 I CB 0.205 38.366 38.000 0.268 0.000 1.399 345 I HN 0.296 nan 8.210 nan 0.000 0.535 346 Y N 9.362 129.733 120.300 0.119 0.000 2.480 346 Y HA 0.438 4.987 4.550 -0.002 0.000 0.329 346 Y C -2.743 173.203 175.900 0.076 0.000 1.127 346 Y CA -1.840 56.327 58.100 0.112 0.000 1.037 346 Y CB 2.256 40.763 38.460 0.078 0.000 1.320 346 Y HN 0.328 nan 8.280 nan 0.000 0.446 347 P HA 0.027 nan 4.420 nan 0.000 0.286 347 P C 0.513 177.756 177.300 -0.095 0.000 1.261 347 P CA -0.296 62.431 63.100 -0.623 0.000 0.821 347 P CB 1.395 32.670 31.700 -0.709 0.000 1.013 348 W N 2.477 123.685 121.300 -0.154 0.000 2.350 348 W HA -0.177 4.482 4.660 -0.002 0.000 0.289 348 W C 0.510 176.995 176.519 -0.058 0.000 1.215 348 W CA 1.484 58.794 57.345 -0.059 0.000 1.236 348 W CB -0.250 29.200 29.460 -0.017 0.000 1.130 348 W HN 0.387 nan 8.180 nan 0.000 0.541 349 D N -0.207 120.170 120.400 -0.038 0.000 2.228 349 D HA -0.176 4.463 4.640 -0.002 0.000 0.203 349 D C 2.333 178.529 176.300 -0.174 0.000 0.988 349 D CA 1.669 55.605 54.000 -0.107 0.000 0.864 349 D CB -0.313 40.448 40.800 -0.065 0.000 0.928 349 D HN -0.047 nan 8.370 nan 0.000 0.469 350 S N -0.900 114.690 115.700 -0.182 0.000 2.383 350 S HA -0.087 4.382 4.470 -0.002 0.000 0.227 350 S C 2.128 176.598 174.600 -0.218 0.000 1.026 350 S CA 0.425 58.527 58.200 -0.164 0.000 0.981 350 S CB 0.031 63.149 63.200 -0.137 0.000 0.818 350 S HN 0.121 nan 8.310 nan 0.000 0.472 351 V N 2.093 121.759 119.914 -0.414 0.000 2.379 351 V HA -0.123 3.996 4.120 -0.002 0.000 0.245 351 V C 2.798 178.665 176.094 -0.379 0.000 1.044 351 V CA 1.950 63.937 62.300 -0.522 0.000 1.036 351 V CB -1.405 29.742 31.823 -1.127 0.000 0.664 351 V HN 0.714 nan 8.190 nan 0.000 0.453 352 T N -1.053 113.217 114.554 -0.474 0.000 2.915 352 T HA -0.048 4.301 4.350 -0.002 0.000 0.269 352 T C 1.880 176.502 174.700 -0.129 0.000 1.071 352 T CA 1.278 63.229 62.100 -0.249 0.000 1.132 352 T CB -0.322 68.438 68.868 -0.180 0.000 0.878 352 T HN 0.429 nan 8.240 nan 0.000 0.479 353 A N 0.995 123.747 122.820 -0.113 0.000 1.930 353 A HA 0.158 4.477 4.320 -0.002 0.000 0.217 353 A C 1.970 179.533 177.584 -0.035 0.000 1.175 353 A CA 1.153 53.149 52.037 -0.068 0.000 0.627 353 A CB -1.027 17.938 19.000 -0.059 0.000 0.815 353 A HN 0.521 nan 8.150 nan 0.000 0.443 354 F N 0.909 120.754 119.950 -0.175 0.000 2.102 354 F HA -0.147 4.379 4.527 -0.002 0.000 0.298 354 F C 1.863 177.575 175.800 -0.148 0.000 1.105 354 F CA 1.742 59.642 58.000 -0.166 0.000 1.239 354 F CB -0.393 38.491 39.000 -0.193 0.000 0.991 354 F HN 0.140 nan 8.300 nan 0.000 0.474 355 L N 0.426 121.533 121.223 -0.194 0.000 2.012 355 L HA -0.286 4.053 4.340 -0.002 0.000 0.210 355 L C 2.610 179.338 176.870 -0.236 0.000 1.073 355 L CA 1.849 56.529 54.840 -0.266 0.000 0.748 355 L CB -1.169 40.838 42.059 -0.086 0.000 0.891 355 L HN 0.363 nan 8.230 nan 0.000 0.431 356 N N 0.408 119.013 118.700 -0.158 0.000 2.043 356 N HA -0.230 4.509 4.740 -0.002 0.000 0.193 356 N C 1.389 176.804 175.510 -0.158 0.000 1.037 356 N CA 2.185 55.156 53.050 -0.131 0.000 0.851 356 N CB -0.085 38.344 38.487 -0.096 0.000 1.027 356 N HN 0.270 nan 8.380 nan 0.000 0.422 357 D N 0.693 120.988 120.400 -0.175 0.000 2.178 357 D HA -0.127 4.512 4.640 -0.002 0.000 0.201 357 D C 1.905 178.068 176.300 -0.229 0.000 0.980 357 D CA 0.434 54.331 54.000 -0.172 0.000 0.842 357 D CB -0.279 40.437 40.800 -0.140 0.000 0.948 357 D HN 0.292 nan 8.370 nan 0.000 0.472 358 L N 0.061 121.067 121.223 -0.361 0.000 2.068 358 L HA 0.008 4.347 4.340 -0.002 0.000 0.204 358 L C 2.008 178.723 176.870 -0.259 0.000 1.076 358 L CA 1.274 55.874 54.840 -0.399 0.000 0.753 358 L CB -0.324 41.318 42.059 -0.694 0.000 0.910 358 L HN -0.024 nan 8.230 nan 0.000 0.439 359 L N -0.076 121.013 121.223 -0.224 0.000 2.156 359 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 359 L C 2.454 179.260 176.870 -0.107 0.000 1.095 359 L CA 1.317 56.076 54.840 -0.135 0.000 0.770 359 L CB -0.864 41.138 42.059 -0.096 0.000 0.914 359 L HN 0.474 nan 8.230 nan 0.000 0.439 360 E N 0.754 120.885 120.200 -0.114 0.000 2.409 360 E HA -0.204 4.145 4.350 -0.002 0.000 0.198 360 E C 1.796 178.349 176.600 -0.079 0.000 1.024 360 E CA 0.707 57.053 56.400 -0.090 0.000 0.861 360 E CB -0.097 29.550 29.700 -0.088 0.000 0.788 360 E HN 0.504 nan 8.360 nan 0.000 0.521 361 R N -0.052 120.395 120.500 -0.089 0.000 2.300 361 R HA 0.265 4.604 4.340 -0.002 0.000 0.199 361 R C 0.506 176.769 176.300 -0.061 0.000 0.920 361 R CA 0.070 56.126 56.100 -0.075 0.000 1.046 361 R CB 0.150 30.398 30.300 -0.087 0.000 0.984 361 R HN 0.220 nan 8.270 nan 0.000 0.493 362 M N 0.580 120.144 119.600 -0.060 0.000 2.409 362 M HA 0.189 4.668 4.480 -0.002 0.000 0.329 362 M C -0.524 175.760 176.300 -0.027 0.000 1.180 362 M CA -0.348 54.928 55.300 -0.041 0.000 1.053 362 M CB 1.359 33.936 32.600 -0.037 0.000 1.586 362 M HN -0.198 nan 8.290 nan 0.000 0.461 363 D N 3.138 123.530 120.400 -0.014 0.000 2.428 363 D HA 0.383 5.022 4.640 -0.002 0.000 0.221 363 D C -0.706 175.597 176.300 0.005 0.000 1.123 363 D CA 0.066 54.062 54.000 -0.007 0.000 0.869 363 D CB 0.698 41.496 40.800 -0.003 0.000 1.032 363 D HN 0.408 nan 8.370 nan 0.000 0.506 364 I N 1.702 122.275 120.570 0.004 0.000 2.331 364 I HA 0.525 4.693 4.170 -0.002 0.000 0.292 364 I C 0.958 177.090 176.117 0.025 0.000 0.998 364 I CA -0.120 61.193 61.300 0.021 0.000 1.267 364 I CB 1.692 39.705 38.000 0.021 0.000 1.386 364 I HN 0.284 nan 8.210 nan 0.000 0.476 365 G N 6.411 115.233 108.800 0.037 0.000 2.387 365 G HA2 0.250 4.209 3.960 -0.002 0.000 0.294 365 G HA3 0.250 4.209 3.960 -0.002 0.000 0.294 365 G C -2.714 172.210 174.900 0.039 0.000 1.509 365 G CA -0.527 44.594 45.100 0.034 0.000 0.806 365 G HN 0.300 nan 8.290 nan 0.000 0.546 366 P HA -0.009 nan 4.420 nan 0.000 0.228 366 P C 0.768 178.088 177.300 0.033 0.000 1.151 366 P CA 0.976 64.097 63.100 0.034 0.000 0.770 366 P CB 0.314 32.029 31.700 0.026 0.000 0.786 367 K N -1.383 119.034 120.400 0.029 0.000 2.358 367 K HA 0.164 4.483 4.320 -0.002 0.000 0.200 367 K C 1.562 178.179 176.600 0.028 0.000 1.030 367 K CA 0.043 56.346 56.287 0.026 0.000 1.097 367 K CB 0.679 33.191 32.500 0.020 0.000 0.862 367 K HN 0.235 nan 8.250 nan 0.000 0.534 368 Q N -0.195 119.624 119.800 0.031 0.000 3.079 368 Q HA 0.231 4.570 4.340 -0.002 0.000 0.206 368 Q C -0.259 175.766 176.000 0.042 0.000 1.168 368 Q CA -0.480 55.342 55.803 0.031 0.000 0.338 368 Q CB 0.455 29.206 28.738 0.023 0.000 5.762 368 Q HN -0.133 nan 8.270 nan 0.000 0.302 369 T N 1.917 116.495 114.554 0.041 0.000 2.845 369 T HA 0.323 4.672 4.350 -0.002 0.000 0.288 369 T C -0.679 174.062 174.700 0.068 0.000 0.980 369 T CA -0.251 61.881 62.100 0.054 0.000 1.071 369 T CB 0.958 69.851 68.868 0.042 0.000 0.941 369 T HN 0.167 nan 8.240 nan 0.000 0.487 370 Q N 1.440 121.294 119.800 0.089 0.000 2.345 370 Q HA 0.718 5.057 4.340 -0.002 0.000 0.268 370 Q C -1.273 174.804 176.000 0.128 0.000 1.054 370 Q CA -0.918 54.950 55.803 0.108 0.000 0.835 370 Q CB 2.599 31.401 28.738 0.106 0.000 1.339 370 Q HN 0.367 nan 8.270 nan 0.000 0.447 371 V N 0.471 120.490 119.914 0.175 0.000 2.709 371 V HA 0.794 4.913 4.120 -0.002 0.000 0.308 371 V C -0.212 176.055 176.094 0.287 0.000 1.062 371 V CA -0.694 61.725 62.300 0.198 0.000 0.901 371 V CB 2.087 34.046 31.823 0.226 0.000 1.003 371 V HN 0.882 nan 8.190 nan 0.000 0.425 372 G N 3.311 112.149 108.800 0.064 0.000 2.563 372 G HA2 0.840 4.799 3.960 -0.002 0.000 0.302 372 G HA3 0.840 4.799 3.960 -0.002 0.000 0.302 372 G C -1.489 173.183 174.900 -0.379 0.000 1.301 372 G CA -0.580 44.454 45.100 -0.110 0.000 0.965 372 G HN 0.574 nan 8.290 nan 0.000 0.480 373 I N 0.823 120.962 120.570 -0.718 0.000 2.533 373 I HA 0.429 4.598 4.170 -0.002 0.000 0.290 373 I C -0.779 175.137 176.117 -0.334 0.000 1.056 373 I CA -1.023 59.955 61.300 -0.537 0.000 1.057 373 I CB 2.499 40.075 38.000 -0.707 0.000 1.240 373 I HN 0.120 nan 8.210 nan 0.000 0.423 374 V N 5.575 125.375 119.914 -0.191 0.000 2.604 374 V HA 0.425 4.543 4.120 -0.002 0.000 0.305 374 V C -0.570 175.516 176.094 -0.013 0.000 1.043 374 V CA -0.504 61.704 62.300 -0.155 0.000 0.888 374 V CB 2.111 33.805 31.823 -0.214 0.000 0.995 374 V HN 0.745 nan 8.190 nan 0.000 0.429 375 Q N 3.626 123.434 119.800 0.014 0.000 2.340 375 Q HA 0.631 4.970 4.340 -0.002 0.000 0.268 375 Q C -1.862 174.199 176.000 0.102 0.000 1.031 375 Q CA -0.673 55.172 55.803 0.070 0.000 0.804 375 Q CB 2.207 30.978 28.738 0.055 0.000 1.286 375 Q HN 0.816 nan 8.270 nan 0.000 0.448 376 Y N 1.064 121.373 120.300 0.015 0.000 2.570 376 Y HA 0.927 5.476 4.550 -0.002 0.000 0.345 376 Y C -0.113 175.799 175.900 0.020 0.000 1.014 376 Y CA -0.284 57.820 58.100 0.006 0.000 1.063 376 Y CB 1.683 40.147 38.460 0.007 0.000 1.272 376 Y HN 0.596 nan 8.280 nan 0.000 0.477 377 G N 0.880 109.741 108.800 0.101 0.000 3.246 377 G HA2 0.130 4.089 3.960 -0.002 0.000 0.160 377 G HA3 0.130 4.089 3.960 -0.002 0.000 0.160 377 G C 0.061 175.033 174.900 0.121 0.000 1.458 377 G CA -0.211 44.901 45.100 0.020 0.000 1.139 377 G HN 0.592 nan 8.290 nan 0.000 0.750 378 E N 0.435 120.666 120.200 0.053 0.000 2.340 378 E HA 0.192 4.541 4.350 -0.002 0.000 0.194 378 E C 0.014 176.648 176.600 0.057 0.000 0.996 378 E CA 0.166 56.590 56.400 0.040 0.000 0.869 378 E CB 0.345 30.042 29.700 -0.004 0.000 0.835 378 E HN 0.180 nan 8.360 nan 0.000 0.493 379 N N -0.123 118.615 118.700 0.063 0.000 2.761 379 N HA 0.381 5.120 4.740 -0.002 0.000 0.283 379 N C -1.088 174.472 175.510 0.084 0.000 1.377 379 N CA -0.542 52.543 53.050 0.059 0.000 0.791 379 N CB 2.168 40.676 38.487 0.036 0.000 1.540 379 N HN -0.234 nan 8.380 nan 0.000 0.539 380 V N 0.429 120.380 119.914 0.061 0.000 2.604 380 V HA 0.594 4.713 4.120 -0.002 0.000 0.305 380 V C -0.400 175.704 176.094 0.017 0.000 1.043 380 V CA -0.431 61.897 62.300 0.047 0.000 0.888 380 V CB 1.850 33.675 31.823 0.004 0.000 0.995 380 V HN 0.663 nan 8.190 nan 0.000 0.429 381 T N 2.445 116.995 114.554 -0.006 0.000 2.886 381 T HA 0.472 4.821 4.350 -0.002 0.000 0.292 381 T C -0.914 173.760 174.700 -0.044 0.000 1.012 381 T CA -0.525 61.587 62.100 0.020 0.000 0.982 381 T CB 1.034 69.925 68.868 0.038 0.000 1.018 381 T HN 0.699 nan 8.240 nan 0.000 0.451 382 H N 2.400 121.475 119.070 0.008 0.000 2.846 382 H HA 0.246 4.800 4.556 -0.002 0.000 0.278 382 H C 1.205 176.531 175.328 -0.002 0.000 1.117 382 H CA -0.380 55.656 56.048 -0.020 0.000 1.406 382 H CB 0.830 30.581 29.762 -0.018 0.000 1.445 382 H HN 0.494 nan 8.280 nan 0.000 0.469 383 E N 3.029 123.249 120.200 0.033 0.000 2.077 383 E HA -0.080 4.269 4.350 -0.002 0.000 0.193 383 E C -0.050 176.696 176.600 0.244 0.000 0.989 383 E CA 1.021 57.476 56.400 0.092 0.000 0.800 383 E CB 0.168 29.879 29.700 0.019 0.000 0.746 383 E HN 0.561 nan 8.360 nan 0.000 0.452 384 F N -1.195 118.837 119.950 0.136 0.000 2.672 384 F HA 0.465 4.991 4.527 -0.002 0.000 0.311 384 F C -0.649 175.192 175.800 0.069 0.000 1.113 384 F CA -1.561 56.498 58.000 0.099 0.000 0.996 384 F CB 0.491 39.597 39.000 0.178 0.000 1.286 384 F HN -0.384 nan 8.300 nan 0.000 0.441 385 N N 2.052 120.891 118.700 0.232 0.000 2.424 385 N HA 0.315 5.054 4.740 -0.002 0.000 0.257 385 N C 1.108 176.725 175.510 0.179 0.000 1.250 385 N CA -0.515 52.606 53.050 0.119 0.000 0.946 385 N CB 1.137 39.636 38.487 0.019 0.000 1.175 385 N HN 0.884 nan 8.380 nan 0.000 0.477 386 L N 0.398 121.674 121.223 0.088 0.000 2.187 386 L HA -0.186 4.153 4.340 -0.002 0.000 0.213 386 L C 1.405 178.336 176.870 0.100 0.000 1.100 386 L CA 1.116 56.017 54.840 0.102 0.000 0.765 386 L CB -0.308 41.780 42.059 0.049 0.000 0.904 386 L HN 0.607 nan 8.230 nan 0.000 0.437 387 N N -0.899 117.831 118.700 0.050 0.000 2.234 387 N HA -0.056 4.683 4.740 -0.002 0.000 0.227 387 N C 1.271 176.745 175.510 -0.060 0.000 1.151 387 N CA -0.011 53.047 53.050 0.013 0.000 0.865 387 N CB 0.323 38.814 38.487 0.006 0.000 1.066 387 N HN 0.054 nan 8.380 nan 0.000 0.515 388 K N 0.431 120.762 120.400 -0.116 0.000 2.057 388 K HA 0.013 4.332 4.320 -0.002 0.000 0.206 388 K C -0.446 175.778 176.600 -0.628 0.000 1.050 388 K CA 1.180 57.225 56.287 -0.403 0.000 0.935 388 K CB -0.106 32.075 32.500 -0.530 0.000 0.715 388 K HN 0.275 nan 8.250 nan 0.000 0.439 389 Y N -0.571 119.688 120.300 -0.069 0.000 2.468 389 Y HA 0.242 4.791 4.550 -0.002 0.000 0.342 389 Y C 0.621 176.490 175.900 -0.052 0.000 1.021 389 Y CA -0.607 57.431 58.100 -0.104 0.000 1.079 389 Y CB 2.269 40.599 38.460 -0.217 0.000 1.226 389 Y HN 0.040 nan 8.280 nan 0.000 0.460 390 S N -0.591 115.180 115.700 0.118 0.000 2.664 390 S HA 0.389 4.858 4.470 -0.002 0.000 0.245 390 S C -0.371 174.255 174.600 0.044 0.000 1.019 390 S CA -0.024 58.213 58.200 0.061 0.000 0.996 390 S CB -0.273 62.948 63.200 0.035 0.000 0.878 390 S HN 0.604 nan 8.310 nan 0.000 0.493 391 S N -1.026 114.698 115.700 0.040 0.000 2.552 391 S HA 0.444 4.913 4.470 -0.002 0.000 0.272 391 S C 0.445 175.025 174.600 -0.034 0.000 1.150 391 S CA -0.328 57.872 58.200 0.001 0.000 0.849 391 S CB 0.770 63.964 63.200 -0.009 0.000 1.113 391 S HN -0.026 nan 8.310 nan 0.000 0.458 392 T N 1.823 116.353 114.554 -0.040 0.000 2.708 392 T HA -0.081 4.268 4.350 -0.002 0.000 0.266 392 T C 1.510 176.148 174.700 -0.103 0.000 1.037 392 T CA 1.828 63.890 62.100 -0.063 0.000 1.146 392 T CB -0.477 68.361 68.868 -0.051 0.000 0.865 392 T HN 0.693 nan 8.240 nan 0.000 0.435 393 E N 1.381 121.526 120.200 -0.092 0.000 2.085 393 E HA -0.146 4.203 4.350 -0.002 0.000 0.194 393 E C 2.233 178.728 176.600 -0.175 0.000 0.994 393 E CA 1.134 57.468 56.400 -0.110 0.000 0.801 393 E CB -0.297 29.355 29.700 -0.079 0.000 0.743 393 E HN 0.646 nan 8.360 nan 0.000 0.453 394 E N 0.282 120.360 120.200 -0.204 0.000 2.077 394 E HA -0.112 4.237 4.350 -0.002 0.000 0.193 394 E C 2.263 178.439 176.600 -0.707 0.000 0.989 394 E CA 1.007 57.182 56.400 -0.374 0.000 0.800 394 E CB -0.017 29.540 29.700 -0.238 0.000 0.746 394 E HN 0.036 nan 8.360 nan 0.000 0.452 395 V N 1.786 121.369 119.914 -0.553 0.000 2.332 395 V HA -0.265 3.854 4.120 -0.002 0.000 0.248 395 V C 2.341 178.213 176.094 -0.370 0.000 1.055 395 V CA 1.483 63.446 62.300 -0.562 0.000 1.038 395 V CB -0.437 31.257 31.823 -0.214 0.000 0.651 395 V HN 0.269 nan 8.190 nan 0.000 0.450 396 L N -0.595 120.482 121.223 -0.243 0.000 2.046 396 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 396 L C 2.473 179.244 176.870 -0.165 0.000 1.077 396 L CA 1.212 55.956 54.840 -0.161 0.000 0.747 396 L CB -0.705 41.279 42.059 -0.124 0.000 0.896 396 L HN 0.209 nan 8.230 nan 0.000 0.432 397 V N 0.097 119.882 119.914 -0.215 0.000 2.343 397 V HA -0.282 3.837 4.120 -0.002 0.000 0.247 397 V C 2.731 178.720 176.094 -0.175 0.000 1.051 397 V CA 1.818 64.013 62.300 -0.174 0.000 1.036 397 V CB -0.869 30.846 31.823 -0.179 0.000 0.654 397 V HN 0.479 nan 8.190 nan 0.000 0.451 398 A N -0.017 122.608 122.820 -0.325 0.000 1.898 398 A HA -0.045 4.274 4.320 -0.002 0.000 0.216 398 A C 2.458 180.049 177.584 0.012 0.000 1.181 398 A CA 1.863 53.761 52.037 -0.232 0.000 0.620 398 A CB -0.822 17.795 19.000 -0.639 0.000 0.819 398 A HN 0.548 nan 8.150 nan 0.000 0.442 399 A N 0.230 123.061 122.820 0.018 0.000 1.892 399 A HA -0.233 4.086 4.320 -0.002 0.000 0.218 399 A C 2.075 179.708 177.584 0.082 0.000 1.188 399 A CA 1.990 54.105 52.037 0.130 0.000 0.631 399 A CB -0.540 18.498 19.000 0.063 0.000 0.822 399 A HN 0.556 nan 8.150 nan 0.000 0.447 400 K N -0.280 120.134 120.400 0.023 0.000 2.209 400 K HA -0.123 4.195 4.320 -0.002 0.000 0.204 400 K C 1.704 178.348 176.600 0.073 0.000 1.048 400 K CA 1.472 57.775 56.287 0.027 0.000 0.940 400 K CB -0.131 32.365 32.500 -0.006 0.000 0.729 400 K HN 0.488 nan 8.250 nan 0.000 0.451 401 K N 0.623 121.073 120.400 0.083 0.000 2.418 401 K HA 0.080 4.399 4.320 -0.002 0.000 0.195 401 K C 0.468 177.164 176.600 0.160 0.000 1.035 401 K CA 0.183 56.532 56.287 0.104 0.000 1.003 401 K CB 0.097 32.647 32.500 0.084 0.000 0.793 401 K HN 0.089 nan 8.250 nan 0.000 0.494 402 I N 3.140 123.839 120.570 0.215 0.000 2.662 402 I HA -0.078 4.091 4.170 -0.002 0.000 0.285 402 I C 0.382 176.730 176.117 0.386 0.000 1.161 402 I CA -0.276 61.194 61.300 0.285 0.000 1.415 402 I CB 0.208 38.402 38.000 0.323 0.000 1.385 402 I HN -0.124 nan 8.210 nan 0.000 0.552 403 V N 3.891 123.917 119.914 0.185 0.000 2.716 403 V HA 0.357 4.476 4.120 -0.002 0.000 0.304 403 V C -0.007 175.845 176.094 -0.402 0.000 1.053 403 V CA -0.901 61.388 62.300 -0.020 0.000 0.984 403 V CB 1.565 33.355 31.823 -0.054 0.000 1.021 403 V HN 0.827 nan 8.190 nan 0.000 0.467 404 Q N 2.063 121.226 119.800 -1.063 0.000 2.297 404 Q HA 0.300 4.639 4.340 -0.002 0.000 0.267 404 Q C 0.679 176.292 176.000 -0.644 0.000 1.006 404 Q CA -0.064 54.843 55.803 -1.492 0.000 0.896 404 Q CB 0.854 28.615 28.738 -1.627 0.000 1.186 404 Q HN 0.804 nan 8.270 nan 0.000 0.392 405 R N 2.916 123.128 120.500 -0.480 0.000 2.280 405 R HA 0.172 4.511 4.340 -0.002 0.000 0.195 405 R C 0.911 177.086 176.300 -0.209 0.000 0.935 405 R CA 0.419 56.366 56.100 -0.255 0.000 1.033 405 R CB 0.267 30.471 30.300 -0.160 0.000 0.964 405 R HN 1.009 nan 8.270 nan 0.000 0.489 406 G N 0.356 109.004 108.800 -0.253 0.000 2.645 406 G HA2 0.010 3.969 3.960 -0.002 0.000 0.246 406 G HA3 0.010 3.969 3.960 -0.002 0.000 0.246 406 G C 0.049 174.881 174.900 -0.114 0.000 1.322 406 G CA -0.577 44.424 45.100 -0.165 0.000 0.898 406 G HN 0.703 nan 8.290 nan 0.000 0.573 407 G N -2.504 106.247 108.800 -0.081 0.000 2.335 407 G HA2 0.469 4.428 3.960 -0.002 0.000 0.592 407 G HA3 0.469 4.428 3.960 -0.002 0.000 0.592 407 G C 0.089 174.958 174.900 -0.053 0.000 1.442 407 G CA 0.536 45.599 45.100 -0.062 0.000 0.976 407 G HN 1.130 nan 8.290 nan 0.000 0.652 408 R N -0.162 120.297 120.500 -0.067 0.000 2.142 408 R HA 0.145 4.484 4.340 -0.002 0.000 0.204 408 R C 0.915 177.119 176.300 -0.160 0.000 1.059 408 R CA 0.455 56.507 56.100 -0.079 0.000 1.055 408 R CB 0.175 30.421 30.300 -0.090 0.000 0.976 408 R HN 0.608 nan 8.270 nan 0.000 0.483 409 Q N 1.238 120.900 119.800 -0.230 0.000 2.286 409 Q HA 0.184 4.523 4.340 -0.002 0.000 0.257 409 Q C -0.837 175.146 176.000 -0.028 0.000 0.941 409 Q CA 0.183 55.738 55.803 -0.413 0.000 0.912 409 Q CB 1.680 30.255 28.738 -0.272 0.000 1.192 409 Q HN -0.088 nan 8.270 nan 0.000 0.410 410 T N 3.922 118.642 114.554 0.277 0.000 3.029 410 T HA 0.248 4.597 4.350 -0.002 0.000 0.346 410 T C -0.040 174.911 174.700 0.418 0.000 1.211 410 T CA -0.541 61.796 62.100 0.395 0.000 1.009 410 T CB 0.177 69.279 68.868 0.390 0.000 1.084 410 T HN 0.347 nan 8.240 nan 0.000 0.536 411 M N 3.102 122.919 119.600 0.362 0.000 3.561 411 M HA 0.163 4.642 4.480 -0.002 0.000 0.230 411 M C 1.547 177.796 176.300 -0.084 0.000 1.387 411 M CA -0.175 55.228 55.300 0.171 0.000 1.570 411 M CB -1.071 31.600 32.600 0.118 0.000 1.057 411 M HN 0.393 nan 8.290 nan 0.000 0.607 412 T N 0.962 115.472 114.554 -0.073 0.000 2.720 412 T HA -0.152 4.197 4.350 -0.002 0.000 0.268 412 T C 1.960 176.453 174.700 -0.346 0.000 1.037 412 T CA 1.932 63.796 62.100 -0.395 0.000 1.144 412 T CB 0.135 68.994 68.868 -0.016 0.000 0.864 412 T HN 0.659 nan 8.240 nan 0.000 0.444 413 A N 1.337 124.054 122.820 -0.172 0.000 1.908 413 A HA -0.044 4.275 4.320 -0.002 0.000 0.218 413 A C 2.264 179.752 177.584 -0.159 0.000 1.181 413 A CA 1.490 53.439 52.037 -0.146 0.000 0.627 413 A CB -0.844 18.076 19.000 -0.134 0.000 0.818 413 A HN 0.421 nan 8.150 nan 0.000 0.445 414 L N 0.070 121.199 121.223 -0.157 0.000 2.046 414 L HA -0.001 4.338 4.340 -0.002 0.000 0.208 414 L C 2.361 179.127 176.870 -0.173 0.000 1.077 414 L CA 2.351 57.120 54.840 -0.119 0.000 0.747 414 L CB -1.066 40.956 42.059 -0.062 0.000 0.896 414 L HN 0.290 nan 8.230 nan 0.000 0.432 415 G N -0.121 108.460 108.800 -0.366 0.000 2.421 415 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.216 415 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.216 415 G C 1.629 176.386 174.900 -0.239 0.000 1.171 415 G CA 1.209 46.055 45.100 -0.425 0.000 0.775 415 G HN 0.472 nan 8.290 nan 0.000 0.543 416 I N 0.630 121.062 120.570 -0.230 0.000 2.226 416 I HA -0.131 4.038 4.170 -0.002 0.000 0.245 416 I C 2.419 178.516 176.117 -0.033 0.000 1.100 416 I CA 1.433 62.681 61.300 -0.087 0.000 1.374 416 I CB -0.231 37.726 38.000 -0.071 0.000 1.057 416 I HN 0.105 nan 8.210 nan 0.000 0.413 417 D N 0.524 120.890 120.400 -0.056 0.000 2.117 417 D HA -0.155 4.484 4.640 -0.002 0.000 0.197 417 D C 2.096 178.400 176.300 0.007 0.000 0.987 417 D CA 1.453 55.441 54.000 -0.019 0.000 0.829 417 D CB 0.078 40.857 40.800 -0.035 0.000 0.961 417 D HN 0.154 nan 8.370 nan 0.000 0.460 418 T N -0.442 114.101 114.554 -0.019 0.000 2.867 418 T HA -0.048 4.301 4.350 -0.002 0.000 0.268 418 T C 1.895 176.606 174.700 0.019 0.000 1.057 418 T CA 1.207 63.307 62.100 0.000 0.000 1.136 418 T CB -0.333 68.508 68.868 -0.044 0.000 0.874 418 T HN 0.225 nan 8.240 nan 0.000 0.466 419 A N 1.786 124.604 122.820 -0.003 0.000 1.898 419 A HA -0.084 4.235 4.320 -0.002 0.000 0.216 419 A C 2.302 179.997 177.584 0.184 0.000 1.181 419 A CA 1.622 53.667 52.037 0.013 0.000 0.620 419 A CB -0.549 18.464 19.000 0.022 0.000 0.819 419 A HN 0.408 nan 8.150 nan 0.000 0.442 420 R N 0.559 121.190 120.500 0.219 0.000 2.070 420 R HA -0.166 4.173 4.340 -0.002 0.000 0.233 420 R C 2.058 178.484 176.300 0.209 0.000 1.137 420 R CA 1.994 58.255 56.100 0.269 0.000 0.945 420 R CB -0.260 30.115 30.300 0.126 0.000 0.845 420 R HN 0.638 nan 8.270 nan 0.000 0.430 421 K N -1.038 119.440 120.400 0.130 0.000 2.426 421 K HA 0.049 4.368 4.320 -0.002 0.000 0.193 421 K C 1.003 177.670 176.600 0.112 0.000 1.028 421 K CA 0.782 57.132 56.287 0.105 0.000 1.047 421 K CB 0.502 33.042 32.500 0.067 0.000 0.821 421 K HN 0.272 nan 8.250 nan 0.000 0.513 422 E N 0.585 120.869 120.200 0.140 0.000 2.629 422 E HA 0.145 4.494 4.350 -0.002 0.000 0.197 422 E C 1.984 178.679 176.600 0.158 0.000 0.955 422 E CA 0.420 56.913 56.400 0.155 0.000 1.191 422 E CB 0.046 29.899 29.700 0.254 0.000 1.175 422 E HN 0.264 nan 8.360 nan 0.000 0.501 423 A N 1.219 124.147 122.820 0.180 0.000 1.902 423 A HA -0.091 4.228 4.320 -0.002 0.000 0.217 423 A C 1.236 178.751 177.584 -0.115 0.000 1.181 423 A CA 1.055 53.097 52.037 0.008 0.000 0.623 423 A CB -0.659 18.225 19.000 -0.193 0.000 0.818 423 A HN 0.184 nan 8.150 nan 0.000 0.443 424 F N 1.579 121.575 119.950 0.078 0.000 2.833 424 F HA 0.191 4.717 4.527 -0.002 0.000 0.327 424 F C 0.890 176.716 175.800 0.042 0.000 1.184 424 F CA 0.145 58.177 58.000 0.055 0.000 1.328 424 F CB -0.003 39.024 39.000 0.045 0.000 1.440 424 F HN 0.157 nan 8.300 nan 0.000 0.569 425 T N -4.621 110.032 114.554 0.165 0.000 2.908 425 T HA 0.278 4.627 4.350 -0.002 0.000 0.290 425 T C 0.944 175.692 174.700 0.079 0.000 1.034 425 T CA -0.831 61.333 62.100 0.107 0.000 1.010 425 T CB 1.866 70.772 68.868 0.064 0.000 1.068 425 T HN 0.266 nan 8.240 nan 0.000 0.481 426 E N 0.783 121.021 120.200 0.062 0.000 2.204 426 E HA -0.120 4.229 4.350 -0.002 0.000 0.195 426 E C 2.299 178.915 176.600 0.027 0.000 0.990 426 E CA 1.051 57.479 56.400 0.047 0.000 0.821 426 E CB -0.272 29.450 29.700 0.037 0.000 0.750 426 E HN 0.811 nan 8.360 nan 0.000 0.477 427 A N 1.537 124.367 122.820 0.016 0.000 1.933 427 A HA -0.153 4.166 4.320 -0.002 0.000 0.218 427 A C 1.974 179.548 177.584 -0.016 0.000 1.175 427 A CA 1.105 53.141 52.037 -0.003 0.000 0.628 427 A CB -0.239 18.754 19.000 -0.012 0.000 0.814 427 A HN 0.065 nan 8.150 nan 0.000 0.444 428 R N -1.667 118.824 120.500 -0.016 0.000 2.334 428 R HA 0.257 4.596 4.340 -0.002 0.000 0.220 428 R C 1.122 177.420 176.300 -0.002 0.000 0.917 428 R CA 0.540 56.621 56.100 -0.031 0.000 1.073 428 R CB 0.135 30.398 30.300 -0.061 0.000 1.056 428 R HN 0.664 nan 8.270 nan 0.000 0.506 429 G N 0.151 108.961 108.800 0.017 0.000 2.253 429 G HA2 -0.246 3.712 3.960 -0.002 0.000 0.209 429 G HA3 -0.246 3.712 3.960 -0.002 0.000 0.209 429 G C 0.272 175.209 174.900 0.062 0.000 0.997 429 G CA -0.259 44.860 45.100 0.033 0.000 0.640 429 G HN 0.435 nan 8.290 nan 0.000 0.496 430 A N 0.823 123.695 122.820 0.086 0.000 2.567 430 A HA 0.564 4.883 4.320 -0.002 0.000 0.240 430 A C 0.728 178.374 177.584 0.103 0.000 1.053 430 A CA 0.660 52.781 52.037 0.141 0.000 0.755 430 A CB 0.050 19.175 19.000 0.209 0.000 0.978 430 A HN 0.547 nan 8.150 nan 0.000 0.507 431 R N 1.487 122.049 120.500 0.102 0.000 2.312 431 R HA 0.299 4.638 4.340 -0.002 0.000 0.311 431 R C 0.329 176.666 176.300 0.061 0.000 1.004 431 R CA -0.608 55.534 56.100 0.071 0.000 0.902 431 R CB 1.207 31.545 30.300 0.064 0.000 1.073 431 R HN 0.825 nan 8.270 nan 0.000 0.457 432 R N 1.312 121.839 120.500 0.045 0.000 2.522 432 R HA 0.006 4.345 4.340 -0.002 0.000 0.284 432 R C 0.695 177.011 176.300 0.028 0.000 1.032 432 R CA 1.648 57.768 56.100 0.033 0.000 1.049 432 R CB 0.207 30.523 30.300 0.026 0.000 0.956 432 R HN 0.931 nan 8.270 nan 0.000 0.422 433 G N 2.383 111.195 108.800 0.020 0.000 2.253 433 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.251 433 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.251 433 G C 0.091 175.002 174.900 0.018 0.000 0.998 433 G CA 0.175 45.284 45.100 0.015 0.000 0.621 433 G HN 0.786 nan 8.290 nan 0.000 0.524 434 V N -1.039 118.893 119.914 0.030 0.000 2.732 434 V HA 0.703 4.821 4.120 -0.002 0.000 0.297 434 V C 0.844 176.954 176.094 0.027 0.000 1.060 434 V CA -0.464 61.858 62.300 0.038 0.000 1.038 434 V CB 1.564 33.423 31.823 0.061 0.000 1.003 434 V HN 0.491 nan 8.190 nan 0.000 0.481 435 K N 2.912 123.330 120.400 0.030 0.000 2.412 435 K HA 0.203 4.522 4.320 -0.002 0.000 0.281 435 K C -0.186 176.425 176.600 0.019 0.000 1.027 435 K CA -0.050 56.246 56.287 0.016 0.000 0.989 435 K CB 0.347 32.870 32.500 0.039 0.000 0.935 435 K HN 0.828 nan 8.250 nan 0.000 0.475 436 K N 3.120 123.471 120.400 -0.081 0.000 2.211 436 K HA 0.298 4.617 4.320 -0.002 0.000 0.275 436 K C -1.071 175.491 176.600 -0.065 0.000 1.024 436 K CA -0.804 55.361 56.287 -0.203 0.000 0.887 436 K CB 1.861 33.888 32.500 -0.787 0.000 1.084 436 K HN 0.229 nan 8.250 nan 0.000 0.463 437 V N 4.429 124.453 119.914 0.183 0.000 2.487 437 V HA 0.399 4.518 4.120 -0.002 0.000 0.298 437 V C -0.504 175.835 176.094 0.408 0.000 1.028 437 V CA -0.820 61.643 62.300 0.272 0.000 0.860 437 V CB 1.706 33.710 31.823 0.302 0.000 0.991 437 V HN 0.795 nan 8.190 nan 0.000 0.427 438 M N 4.783 124.596 119.600 0.355 0.000 2.383 438 M HA 0.701 5.180 4.480 -0.002 0.000 0.325 438 M C -1.638 174.860 176.300 0.331 0.000 1.092 438 M CA -0.604 54.907 55.300 0.352 0.000 0.961 438 M CB 1.950 34.737 32.600 0.312 0.000 1.672 438 M HN 0.453 nan 8.290 nan 0.000 0.438 439 V N 5.958 126.035 119.914 0.271 0.000 2.376 439 V HA 0.418 4.537 4.120 -0.002 0.000 0.287 439 V C -0.779 175.447 176.094 0.221 0.000 1.015 439 V CA -0.633 61.830 62.300 0.272 0.000 0.834 439 V CB 1.381 33.325 31.823 0.201 0.000 1.001 439 V HN 0.685 nan 8.190 nan 0.000 0.428 440 I N 5.604 126.312 120.570 0.229 0.000 2.336 440 I HA 0.499 4.668 4.170 -0.002 0.000 0.292 440 I C -0.132 176.094 176.117 0.181 0.000 0.991 440 I CA -0.270 61.153 61.300 0.206 0.000 1.227 440 I CB 1.811 39.926 38.000 0.191 0.000 1.366 440 I HN 0.285 nan 8.210 nan 0.000 0.466 441 V N 4.918 124.930 119.914 0.164 0.000 2.444 441 V HA 0.756 4.875 4.120 -0.002 0.000 0.294 441 V C -0.101 176.071 176.094 0.130 0.000 1.022 441 V CA -0.364 61.980 62.300 0.073 0.000 0.850 441 V CB 1.624 33.418 31.823 -0.049 0.000 0.992 441 V HN 0.832 nan 8.190 nan 0.000 0.426 442 T N 1.670 116.317 114.554 0.154 0.000 2.853 442 T HA 0.457 4.806 4.350 -0.002 0.000 0.311 442 T C -1.174 173.676 174.700 0.250 0.000 1.307 442 T CA -0.262 61.963 62.100 0.209 0.000 1.019 442 T CB 2.040 71.104 68.868 0.326 0.000 1.264 442 T HN 0.865 nan 8.240 nan 0.000 0.497 443 D N 0.568 121.079 120.400 0.186 0.000 2.650 443 D HA 0.423 5.062 4.640 -0.002 0.000 0.265 443 D C 0.356 176.483 176.300 -0.289 0.000 1.339 443 D CA -0.221 53.849 54.000 0.118 0.000 0.816 443 D CB 0.272 41.127 40.800 0.090 0.000 1.091 443 D HN 0.848 nan 8.370 nan 0.000 0.483 444 G N -0.453 108.119 108.800 -0.380 0.000 2.632 444 G HA2 0.359 4.318 3.960 -0.002 0.000 0.292 444 G HA3 0.359 4.318 3.960 -0.002 0.000 0.292 444 G C -1.326 173.405 174.900 -0.281 0.000 1.465 444 G CA -0.899 43.782 45.100 -0.699 0.000 0.824 444 G HN 0.015 nan 8.290 nan 0.000 0.509 445 E N 0.463 120.517 120.200 -0.244 0.000 2.392 445 E HA 0.363 4.712 4.350 -0.002 0.000 0.264 445 E C 0.752 177.354 176.600 0.003 0.000 1.024 445 E CA 0.027 56.459 56.400 0.053 0.000 0.903 445 E CB 0.882 30.628 29.700 0.077 0.000 0.963 445 E HN 0.558 nan 8.360 nan 0.000 0.432 446 S N 1.777 117.517 115.700 0.067 0.000 2.565 446 S HA 0.111 4.580 4.470 -0.002 0.000 0.276 446 S C 0.211 174.811 174.600 0.000 0.000 1.326 446 S CA -0.581 57.673 58.200 0.089 0.000 1.045 446 S CB 0.728 63.994 63.200 0.109 0.000 0.918 446 S HN 0.508 nan 8.310 nan 0.000 0.505 447 H N 0.465 119.601 119.070 0.108 0.000 2.551 447 H HA 0.129 4.684 4.556 -0.002 0.000 0.266 447 H C 0.239 175.654 175.328 0.146 0.000 0.977 447 H CA 0.899 57.013 56.048 0.110 0.000 1.163 447 H CB -0.006 29.812 29.762 0.092 0.000 1.381 447 H HN 0.778 nan 8.280 nan 0.000 0.581 448 D N -1.289 119.228 120.400 0.195 0.000 2.670 448 D HA -0.035 4.604 4.640 -0.002 0.000 0.255 448 D C 1.134 177.382 176.300 -0.087 0.000 1.286 448 D CA -0.236 53.818 54.000 0.091 0.000 0.830 448 D CB -0.528 40.271 40.800 -0.001 0.000 1.065 448 D HN 0.115 nan 8.370 nan 0.000 0.486 449 N N 1.854 120.594 118.700 0.067 0.000 2.258 449 N HA -0.248 4.491 4.740 -0.002 0.000 0.187 449 N C 1.415 176.928 175.510 0.006 0.000 1.012 449 N CA 1.184 54.254 53.050 0.032 0.000 0.870 449 N CB -0.221 38.308 38.487 0.069 0.000 0.977 449 N HN 0.546 nan 8.380 nan 0.000 0.434 450 H N -0.398 118.683 119.070 0.017 0.000 2.518 450 H HA 0.035 4.590 4.556 -0.002 0.000 0.289 450 H C 1.229 176.561 175.328 0.007 0.000 1.051 450 H CA 0.633 56.688 56.048 0.011 0.000 1.280 450 H CB -0.324 29.446 29.762 0.014 0.000 1.380 450 H HN 0.275 nan 8.280 nan 0.000 0.566 451 R N 0.089 120.304 120.500 -0.474 0.000 2.280 451 R HA 0.217 4.556 4.340 -0.002 0.000 0.195 451 R C 2.459 178.670 176.300 -0.149 0.000 0.935 451 R CA -0.053 55.866 56.100 -0.301 0.000 1.033 451 R CB 0.317 30.401 30.300 -0.361 0.000 0.964 451 R HN 0.225 nan 8.270 nan 0.000 0.489 452 L N 1.191 122.344 121.223 -0.117 0.000 2.013 452 L HA -0.267 4.072 4.340 -0.002 0.000 0.212 452 L C 2.118 178.956 176.870 -0.054 0.000 1.073 452 L CA 1.785 56.582 54.840 -0.072 0.000 0.753 452 L CB -0.360 41.671 42.059 -0.048 0.000 0.890 452 L HN 0.155 nan 8.230 nan 0.000 0.432 453 K N -0.154 120.221 120.400 -0.042 0.000 2.044 453 K HA -0.271 4.048 4.320 -0.002 0.000 0.210 453 K C 2.138 178.717 176.600 -0.035 0.000 1.049 453 K CA 1.743 58.010 56.287 -0.034 0.000 0.927 453 K CB -0.173 32.313 32.500 -0.022 0.000 0.713 453 K HN 0.034 nan 8.250 nan 0.000 0.443 454 K N 1.359 121.738 120.400 -0.036 0.000 2.025 454 K HA -0.089 4.230 4.320 -0.002 0.000 0.207 454 K C 1.855 178.433 176.600 -0.036 0.000 1.049 454 K CA 1.286 57.554 56.287 -0.032 0.000 0.933 454 K CB -0.485 31.998 32.500 -0.029 0.000 0.714 454 K HN -0.072 nan 8.250 nan 0.000 0.438 455 V N 1.328 121.214 119.914 -0.046 0.000 2.332 455 V HA -0.237 3.881 4.120 -0.002 0.000 0.248 455 V C 2.311 178.382 176.094 -0.038 0.000 1.055 455 V CA 1.618 63.892 62.300 -0.043 0.000 1.038 455 V CB -0.468 31.321 31.823 -0.058 0.000 0.651 455 V HN 0.297 nan 8.190 nan 0.000 0.450 456 I N -0.109 120.436 120.570 -0.042 0.000 2.226 456 I HA -0.220 3.949 4.170 -0.002 0.000 0.245 456 I C 2.521 178.610 176.117 -0.046 0.000 1.100 456 I CA 1.639 62.912 61.300 -0.044 0.000 1.374 456 I CB -1.284 36.687 38.000 -0.049 0.000 1.057 456 I HN 0.393 nan 8.210 nan 0.000 0.413 457 Q N 1.348 121.124 119.800 -0.041 0.000 2.124 457 Q HA -0.215 4.124 4.340 -0.002 0.000 0.202 457 Q C 1.697 177.675 176.000 -0.037 0.000 0.977 457 Q CA 1.822 57.602 55.803 -0.040 0.000 0.850 457 Q CB -0.212 28.507 28.738 -0.032 0.000 0.901 457 Q HN 0.393 nan 8.270 nan 0.000 0.429 458 D N -1.085 119.296 120.400 -0.032 0.000 2.178 458 D HA -0.124 4.514 4.640 -0.002 0.000 0.201 458 D C 1.752 178.032 176.300 -0.034 0.000 0.980 458 D CA 1.157 55.141 54.000 -0.027 0.000 0.842 458 D CB -0.400 40.389 40.800 -0.018 0.000 0.948 458 D HN 0.333 nan 8.370 nan 0.000 0.472 459 C N 0.968 120.245 119.300 -0.039 0.000 2.435 459 C HA -0.024 4.435 4.460 -0.002 0.000 0.279 459 C C 2.495 177.442 174.990 -0.071 0.000 1.321 459 C CA 0.192 59.179 59.018 -0.051 0.000 1.752 459 C CB -0.409 27.305 27.740 -0.042 0.000 1.959 459 C HN 0.338 nan 8.230 nan 0.000 0.500 460 E N 1.192 121.353 120.200 -0.066 0.000 2.072 460 E HA -0.155 4.194 4.350 -0.002 0.000 0.191 460 E C 1.588 178.150 176.600 -0.063 0.000 0.985 460 E CA 1.279 57.636 56.400 -0.072 0.000 0.801 460 E CB -0.458 29.203 29.700 -0.066 0.000 0.750 460 E HN 0.615 nan 8.360 nan 0.000 0.452 461 D N 0.864 121.233 120.400 -0.051 0.000 2.144 461 D HA -0.128 4.511 4.640 -0.002 0.000 0.199 461 D C 1.199 177.470 176.300 -0.048 0.000 0.984 461 D CA 0.900 54.874 54.000 -0.043 0.000 0.834 461 D CB -0.165 40.616 40.800 -0.033 0.000 0.955 461 D HN 0.295 nan 8.370 nan 0.000 0.465 462 E N 0.319 120.483 120.200 -0.059 0.000 2.465 462 E HA 0.043 4.392 4.350 -0.002 0.000 0.191 462 E C -0.367 176.172 176.600 -0.101 0.000 1.053 462 E CA -0.196 56.160 56.400 -0.073 0.000 0.869 462 E CB 0.010 29.665 29.700 -0.075 0.000 0.977 462 E HN 0.146 nan 8.360 nan 0.000 0.483 463 N N 0.962 119.606 118.700 -0.093 0.000 2.727 463 N HA -0.203 4.536 4.740 -0.002 0.000 0.251 463 N C -0.856 174.572 175.510 -0.138 0.000 1.040 463 N CA 0.863 53.854 53.050 -0.100 0.000 0.712 463 N CB -1.289 37.151 38.487 -0.079 0.000 0.912 463 N HN 0.291 nan 8.380 nan 0.000 0.545 464 I N 0.963 121.441 120.570 -0.154 0.000 2.312 464 I HA 0.090 4.259 4.170 -0.002 0.000 0.290 464 I C 1.015 177.058 176.117 -0.123 0.000 1.008 464 I CA -0.392 60.794 61.300 -0.191 0.000 1.226 464 I CB 1.382 39.250 38.000 -0.221 0.000 1.371 464 I HN 0.079 nan 8.210 nan 0.000 0.468 465 Q N 7.267 127.015 119.800 -0.088 0.000 2.313 465 Q HA 0.280 4.618 4.340 -0.002 0.000 0.266 465 Q C -0.821 175.146 176.000 -0.055 0.000 0.989 465 Q CA -0.168 55.575 55.803 -0.099 0.000 0.890 465 Q CB 0.752 29.489 28.738 -0.003 0.000 1.200 465 Q HN 0.548 nan 8.270 nan 0.000 0.396 466 R N 3.667 124.062 120.500 -0.176 0.000 2.439 466 R HA 0.384 4.723 4.340 -0.002 0.000 0.310 466 R C -1.322 174.945 176.300 -0.055 0.000 0.955 466 R CA -0.454 55.624 56.100 -0.038 0.000 0.853 466 R CB 1.238 31.520 30.300 -0.030 0.000 1.171 466 R HN 0.465 nan 8.270 nan 0.000 0.449 467 F N 1.412 121.504 119.950 0.237 0.000 2.427 467 F HA 0.328 4.854 4.527 -0.001 0.000 0.346 467 F C 0.523 176.482 175.800 0.265 0.000 1.120 467 F CA -0.399 57.792 58.000 0.317 0.000 1.033 467 F CB 2.015 41.194 39.000 0.298 0.000 1.126 467 F HN 0.422 nan 8.300 nan 0.000 0.462 468 S N 3.962 119.945 115.700 0.472 0.000 2.500 468 S HA 0.857 5.325 4.470 -0.002 0.000 0.301 468 S C -0.928 173.893 174.600 0.368 0.000 1.092 468 S CA -0.716 57.710 58.200 0.376 0.000 1.030 468 S CB 1.534 64.935 63.200 0.335 0.000 1.031 468 S HN 0.487 nan 8.310 nan 0.000 0.483 469 I N 2.030 122.723 120.570 0.205 0.000 2.447 469 I HA 0.597 4.766 4.170 -0.002 0.000 0.287 469 I C -0.186 175.954 176.117 0.038 0.000 1.023 469 I CA -0.831 60.493 61.300 0.041 0.000 1.083 469 I CB 1.921 39.856 38.000 -0.108 0.000 1.245 469 I HN 0.898 nan 8.210 nan 0.000 0.434 470 A N 7.836 130.643 122.820 -0.022 0.000 2.258 470 A HA 0.747 5.066 4.320 -0.002 0.000 0.316 470 A C -0.491 177.089 177.584 -0.008 0.000 1.279 470 A CA -0.415 51.604 52.037 -0.030 0.000 0.876 470 A CB 0.320 19.180 19.000 -0.233 0.000 1.170 470 A HN 0.687 nan 8.150 nan 0.000 0.520 471 I N 3.715 124.352 120.570 0.113 0.000 2.304 471 I HA 0.143 4.312 4.170 -0.002 0.000 0.291 471 I C 0.455 176.700 176.117 0.213 0.000 1.018 471 I CA -0.134 61.220 61.300 0.091 0.000 1.260 471 I CB 1.327 39.354 38.000 0.045 0.000 1.390 471 I HN 0.635 nan 8.210 nan 0.000 0.475 472 L N 6.085 127.410 121.223 0.170 0.000 2.629 472 L HA 0.189 4.528 4.340 -0.002 0.000 0.230 472 L C 2.100 179.078 176.870 0.181 0.000 1.151 472 L CA 0.062 55.035 54.840 0.221 0.000 0.924 472 L CB -0.599 41.571 42.059 0.185 0.000 1.137 472 L HN 0.840 nan 8.230 nan 0.000 0.457 473 G N 1.445 110.328 108.800 0.138 0.000 2.587 473 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.217 473 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.217 473 G C 1.788 176.776 174.900 0.147 0.000 1.240 473 G CA 1.331 46.505 45.100 0.123 0.000 0.794 473 G HN 0.492 nan 8.290 nan 0.000 0.580 474 S N -0.337 115.459 115.700 0.160 0.000 2.383 474 S HA -0.189 4.280 4.470 -0.002 0.000 0.229 474 S C 2.217 176.932 174.600 0.192 0.000 1.030 474 S CA 1.746 60.040 58.200 0.157 0.000 1.002 474 S CB -0.661 62.629 63.200 0.150 0.000 0.829 474 S HN 0.361 nan 8.310 nan 0.000 0.467 475 Y N 2.815 123.116 120.300 0.003 0.000 2.145 475 Y HA -0.025 4.524 4.550 -0.002 0.000 0.286 475 Y C 2.484 178.403 175.900 0.031 0.000 1.145 475 Y CA 1.098 59.198 58.100 -0.001 0.000 1.148 475 Y CB -1.106 37.363 38.460 0.015 0.000 0.981 475 Y HN 0.396 nan 8.280 nan 0.000 0.507 476 N N -0.549 118.284 118.700 0.221 0.000 2.120 476 N HA -0.164 4.575 4.740 -0.002 0.000 0.188 476 N C 1.830 177.390 175.510 0.083 0.000 1.024 476 N CA 0.868 53.999 53.050 0.135 0.000 0.852 476 N CB -0.180 38.381 38.487 0.123 0.000 1.003 476 N HN 0.271 nan 8.380 nan 0.000 0.424 477 R N 0.046 120.595 120.500 0.081 0.000 2.148 477 R HA -0.027 4.312 4.340 -0.002 0.000 0.227 477 R C 1.916 178.229 176.300 0.022 0.000 1.103 477 R CA 1.036 57.166 56.100 0.050 0.000 0.983 477 R CB -0.111 30.222 30.300 0.054 0.000 0.874 477 R HN 0.205 nan 8.270 nan 0.000 0.451 478 G N -0.128 108.677 108.800 0.008 0.000 3.141 478 G HA2 -0.073 3.885 3.960 -0.002 0.000 0.218 478 G HA3 -0.073 3.885 3.960 -0.002 0.000 0.218 478 G C -0.043 174.830 174.900 -0.045 0.000 1.170 478 G CA -0.365 44.711 45.100 -0.039 0.000 0.769 478 G HN 0.257 nan 8.290 nan 0.000 0.546 479 N N -0.641 118.054 118.700 -0.008 0.000 2.721 479 N HA -0.135 4.604 4.740 -0.002 0.000 0.249 479 N C -0.100 175.398 175.510 -0.019 0.000 1.072 479 N CA 0.657 53.707 53.050 0.000 0.000 0.710 479 N CB -1.222 37.263 38.487 -0.005 0.000 0.993 479 N HN 0.351 nan 8.380 nan 0.000 0.547 480 L N 0.638 121.835 121.223 -0.043 0.000 2.343 480 L HA 0.310 4.649 4.340 -0.002 0.000 0.275 480 L C 1.125 178.031 176.870 0.061 0.000 1.056 480 L CA -0.688 54.099 54.840 -0.088 0.000 0.804 480 L CB 1.386 43.211 42.059 -0.389 0.000 1.203 480 L HN 0.132 nan 8.230 nan 0.000 0.440 481 S N -0.700 115.045 115.700 0.075 0.000 2.562 481 S HA 0.102 4.571 4.470 -0.002 0.000 0.281 481 S C 0.787 175.556 174.600 0.282 0.000 1.333 481 S CA -0.065 58.219 58.200 0.140 0.000 1.052 481 S CB 1.078 64.337 63.200 0.098 0.000 0.884 481 S HN 0.797 nan 8.310 nan 0.000 0.506 482 T N -1.064 113.656 114.554 0.277 0.000 3.023 482 T HA 0.252 4.601 4.350 -0.002 0.000 0.253 482 T C 1.023 175.856 174.700 0.222 0.000 1.038 482 T CA -0.112 62.196 62.100 0.346 0.000 0.962 482 T CB -0.221 68.829 68.868 0.304 0.000 1.018 482 T HN 0.558 nan 8.240 nan 0.000 0.521 483 E N 2.364 122.653 120.200 0.148 0.000 2.049 483 E HA -0.135 4.214 4.350 -0.002 0.000 0.198 483 E C 2.047 178.690 176.600 0.070 0.000 1.007 483 E CA 1.445 57.895 56.400 0.082 0.000 0.809 483 E CB -0.185 29.552 29.700 0.061 0.000 0.749 483 E HN 0.599 nan 8.360 nan 0.000 0.450 484 K N -0.470 119.998 120.400 0.114 0.000 2.097 484 K HA -0.162 4.157 4.320 -0.002 0.000 0.206 484 K C 2.058 178.745 176.600 0.145 0.000 1.049 484 K CA 1.112 57.462 56.287 0.106 0.000 0.933 484 K CB -0.222 32.350 32.500 0.120 0.000 0.717 484 K HN 0.119 nan 8.250 nan 0.000 0.442 485 F N 1.528 121.490 119.950 0.019 0.000 2.075 485 F HA -0.165 4.361 4.527 -0.002 0.000 0.297 485 F C 1.834 177.592 175.800 -0.070 0.000 1.113 485 F CA 1.143 59.110 58.000 -0.055 0.000 1.218 485 F CB -0.780 38.091 39.000 -0.215 0.000 0.984 485 F HN -0.203 nan 8.300 nan 0.000 0.472 486 V N 0.697 120.445 119.914 -0.277 0.000 2.332 486 V HA -0.256 3.863 4.120 -0.002 0.000 0.248 486 V C 2.576 178.431 176.094 -0.397 0.000 1.055 486 V CA 2.183 64.250 62.300 -0.388 0.000 1.038 486 V CB -0.638 31.091 31.823 -0.158 0.000 0.651 486 V HN 0.284 nan 8.190 nan 0.000 0.450 487 E N -0.207 119.859 120.200 -0.225 0.000 2.110 487 E HA -0.244 4.105 4.350 -0.002 0.000 0.193 487 E C 2.233 178.710 176.600 -0.205 0.000 0.988 487 E CA 1.471 57.745 56.400 -0.211 0.000 0.804 487 E CB -0.102 29.537 29.700 -0.103 0.000 0.745 487 E HN 0.774 nan 8.360 nan 0.000 0.458 488 E N 0.129 120.249 120.200 -0.132 0.000 2.047 488 E HA -0.158 4.191 4.350 -0.002 0.000 0.191 488 E C 1.937 178.461 176.600 -0.126 0.000 0.987 488 E CA 0.807 57.162 56.400 -0.075 0.000 0.799 488 E CB 0.071 29.795 29.700 0.040 0.000 0.752 488 E HN 0.085 nan 8.360 nan 0.000 0.449 489 I N 1.439 121.881 120.570 -0.213 0.000 2.394 489 I HA -0.185 3.984 4.170 -0.002 0.000 0.251 489 I C 2.189 178.120 176.117 -0.311 0.000 1.136 489 I CA 1.243 62.440 61.300 -0.170 0.000 1.425 489 I CB -0.970 36.959 38.000 -0.118 0.000 1.079 489 I HN 0.110 nan 8.210 nan 0.000 0.425 490 K N 0.993 120.982 120.400 -0.686 0.000 2.097 490 K HA -0.128 4.190 4.320 -0.002 0.000 0.206 490 K C 2.212 178.629 176.600 -0.305 0.000 1.049 490 K CA 1.706 57.548 56.287 -0.743 0.000 0.933 490 K CB -0.118 31.912 32.500 -0.783 0.000 0.717 490 K HN 0.398 nan 8.250 nan 0.000 0.442 491 S N 0.680 116.245 115.700 -0.226 0.000 2.474 491 S HA -0.075 4.394 4.470 -0.002 0.000 0.235 491 S C 1.843 176.387 174.600 -0.095 0.000 0.997 491 S CA 0.759 58.878 58.200 -0.135 0.000 0.949 491 S CB -0.361 62.777 63.200 -0.103 0.000 0.766 491 S HN 0.208 nan 8.310 nan 0.000 0.517 492 I N 1.610 122.135 120.570 -0.075 0.000 2.584 492 I HA 0.146 4.314 4.170 -0.002 0.000 0.255 492 I C 1.662 177.764 176.117 -0.024 0.000 1.145 492 I CA 0.304 61.586 61.300 -0.030 0.000 1.462 492 I CB -0.536 37.474 38.000 0.015 0.000 1.102 492 I HN 0.340 nan 8.210 nan 0.000 0.433 493 A N 0.709 123.524 122.820 -0.008 0.000 2.445 493 A HA 0.275 4.593 4.320 -0.002 0.000 0.242 493 A C 0.552 178.050 177.584 -0.143 0.000 1.075 493 A CA -0.025 52.012 52.037 -0.000 0.000 0.777 493 A CB 0.151 19.234 19.000 0.139 0.000 1.013 493 A HN 0.211 nan 8.150 nan 0.000 0.493 494 S N 0.523 116.010 115.700 -0.354 0.000 2.593 494 S HA 0.195 4.663 4.470 -0.002 0.000 0.269 494 S C 0.223 174.550 174.600 -0.456 0.000 1.334 494 S CA -0.290 57.579 58.200 -0.552 0.000 1.015 494 S CB 0.374 62.971 63.200 -1.006 0.000 0.912 494 S HN 0.709 nan 8.310 nan 0.000 0.541 495 E N 2.217 122.247 120.200 -0.283 0.000 2.277 495 E HA 0.296 4.645 4.350 -0.002 0.000 0.274 495 E C -2.235 174.361 176.600 -0.007 0.000 1.022 495 E CA -1.928 54.416 56.400 -0.094 0.000 0.853 495 E CB 0.384 30.041 29.700 -0.071 0.000 1.086 495 E HN 0.374 nan 8.360 nan 0.000 0.397 496 P HA 0.021 nan 4.420 nan 0.000 0.276 496 P C 0.194 177.579 177.300 0.142 0.000 1.230 496 P CA -0.113 63.036 63.100 0.081 0.000 0.776 496 P CB 1.138 32.869 31.700 0.052 0.000 0.888 497 T N 1.292 115.884 114.554 0.063 0.000 2.759 497 T HA -0.153 4.196 4.350 -0.002 0.000 0.269 497 T C 1.538 176.293 174.700 0.091 0.000 1.042 497 T CA 1.314 63.460 62.100 0.077 0.000 1.140 497 T CB -0.252 68.617 68.868 0.002 0.000 0.864 497 T HN 0.508 nan 8.240 nan 0.000 0.455 498 E N 0.986 121.207 120.200 0.035 0.000 2.130 498 E HA -0.178 4.171 4.350 -0.002 0.000 0.196 498 E C 2.149 178.690 176.600 -0.098 0.000 0.998 498 E CA 1.115 57.502 56.400 -0.021 0.000 0.806 498 E CB -0.175 29.510 29.700 -0.024 0.000 0.738 498 E HN 0.541 nan 8.360 nan 0.000 0.459 499 K N -0.010 120.343 120.400 -0.079 0.000 2.137 499 K HA -0.082 4.236 4.320 -0.002 0.000 0.202 499 K C 1.521 177.987 176.600 -0.223 0.000 1.052 499 K CA 0.845 57.018 56.287 -0.190 0.000 0.961 499 K CB 0.053 32.391 32.500 -0.271 0.000 0.741 499 K HN 0.137 nan 8.250 nan 0.000 0.452 500 H N -1.606 117.448 119.070 -0.027 0.000 2.592 500 H HA 0.139 4.694 4.556 -0.002 0.000 0.265 500 H C -0.473 175.004 175.328 0.249 0.000 0.955 500 H CA -0.019 56.035 56.048 0.010 0.000 1.175 500 H CB 0.238 29.818 29.762 -0.303 0.000 1.433 500 H HN 0.048 nan 8.280 nan 0.000 0.537 501 F N 0.892 120.852 119.950 0.017 0.000 2.421 501 F HA 0.446 4.972 4.527 -0.002 0.000 0.337 501 F C -1.426 174.256 175.800 -0.197 0.000 1.105 501 F CA -1.840 56.174 58.000 0.023 0.000 1.049 501 F CB 0.604 39.586 39.000 -0.030 0.000 1.139 501 F HN -0.203 nan 8.300 nan 0.000 0.479 502 F N 4.581 123.945 119.950 -0.976 0.000 2.518 502 F HA 0.299 4.825 4.527 -0.002 0.000 0.323 502 F C -0.244 174.865 175.800 -1.152 0.000 1.129 502 F CA -0.976 56.535 58.000 -0.815 0.000 0.920 502 F CB 1.376 40.171 39.000 -0.342 0.000 1.160 502 F HN 0.417 nan 8.300 nan 0.000 0.440 503 N N 3.213 121.517 118.700 -0.660 0.000 2.457 503 N HA 0.376 5.115 4.740 -0.002 0.000 0.250 503 N C -1.578 173.847 175.510 -0.141 0.000 0.982 503 N CA -0.079 52.755 53.050 -0.361 0.000 0.941 503 N CB 1.242 39.646 38.487 -0.138 0.000 1.120 503 N HN 0.345 nan 8.380 nan 0.000 0.505 504 V N 3.290 123.143 119.914 -0.103 0.000 2.370 504 V HA 0.149 4.268 4.120 -0.002 0.000 0.283 504 V C 1.694 177.781 176.094 -0.013 0.000 1.023 504 V CA -0.523 61.743 62.300 -0.057 0.000 0.857 504 V CB 1.149 32.915 31.823 -0.095 0.000 0.985 504 V HN 0.803 nan 8.190 nan 0.000 0.443 505 S N 3.022 118.724 115.700 0.003 0.000 2.359 505 S HA -0.103 4.366 4.470 -0.002 0.000 0.224 505 S C 0.497 175.122 174.600 0.043 0.000 1.035 505 S CA 1.295 59.513 58.200 0.031 0.000 1.018 505 S CB -0.236 62.981 63.200 0.028 0.000 0.876 505 S HN 0.928 nan 8.310 nan 0.000 0.448 506 D N -0.846 119.567 120.400 0.022 0.000 2.639 506 D HA 0.279 4.918 4.640 -0.002 0.000 0.271 506 D C -0.138 176.160 176.300 -0.004 0.000 1.254 506 D CA -0.622 53.396 54.000 0.029 0.000 0.810 506 D CB 0.930 41.755 40.800 0.041 0.000 1.351 506 D HN -0.044 nan 8.370 nan 0.000 0.427 507 E N -0.002 120.200 120.200 0.003 0.000 2.114 507 E HA -0.148 4.201 4.350 -0.002 0.000 0.199 507 E C 1.634 178.200 176.600 -0.057 0.000 1.008 507 E CA 1.263 57.641 56.400 -0.037 0.000 0.810 507 E CB -0.235 29.458 29.700 -0.012 0.000 0.739 507 E HN 0.385 nan 8.360 nan 0.000 0.456 508 I N -0.051 120.500 120.570 -0.032 0.000 2.916 508 I HA -0.136 4.033 4.170 -0.002 0.000 0.267 508 I C 1.670 177.768 176.117 -0.031 0.000 1.263 508 I CA 0.688 61.968 61.300 -0.034 0.000 1.471 508 I CB -0.278 37.711 38.000 -0.017 0.000 1.089 508 I HN 0.082 nan 8.210 nan 0.000 0.468 509 A N -1.156 121.644 122.820 -0.033 0.000 2.308 509 A HA 0.102 4.421 4.320 -0.002 0.000 0.217 509 A C 1.959 179.512 177.584 -0.052 0.000 1.216 509 A CA 0.014 52.033 52.037 -0.030 0.000 0.864 509 A CB -0.412 18.577 19.000 -0.019 0.000 0.902 509 A HN 0.304 nan 8.150 nan 0.000 0.499 510 L N -0.110 121.058 121.223 -0.092 0.000 2.042 510 L HA -0.131 4.208 4.340 -0.002 0.000 0.210 510 L C 2.253 179.103 176.870 -0.034 0.000 1.076 510 L CA 1.828 56.567 54.840 -0.167 0.000 0.749 510 L CB -0.406 41.478 42.059 -0.292 0.000 0.893 510 L HN 0.176 nan 8.230 nan 0.000 0.432 511 V N -0.348 119.579 119.914 0.021 0.000 2.720 511 V HA -0.274 3.845 4.120 -0.002 0.000 0.256 511 V C 2.556 178.669 176.094 0.032 0.000 1.082 511 V CA 1.862 64.202 62.300 0.066 0.000 1.101 511 V CB -1.242 30.592 31.823 0.017 0.000 0.693 511 V HN 0.796 nan 8.190 nan 0.000 0.479 512 T N -1.124 113.435 114.554 0.009 0.000 3.072 512 T HA -0.063 4.286 4.350 -0.002 0.000 0.266 512 T C 1.548 176.255 174.700 0.011 0.000 1.127 512 T CA 1.369 63.472 62.100 0.005 0.000 1.107 512 T CB -0.472 68.398 68.868 0.004 0.000 0.910 512 T HN 0.689 nan 8.240 nan 0.000 0.513 513 I N -1.618 118.954 120.570 0.003 0.000 3.860 513 I HA 0.275 4.444 4.170 -0.002 0.000 0.319 513 I C 1.871 177.941 176.117 -0.079 0.000 1.279 513 I CA -0.292 60.990 61.300 -0.030 0.000 1.220 513 I CB -0.312 37.594 38.000 -0.157 0.000 1.027 513 I HN -0.051 nan 8.210 nan 0.000 0.428 514 V N 2.391 122.286 119.914 -0.031 0.000 2.252 514 V HA -0.345 3.774 4.120 -0.002 0.000 0.249 514 V C 2.793 178.813 176.094 -0.123 0.000 1.056 514 V CA 2.699 64.931 62.300 -0.114 0.000 1.022 514 V CB -0.888 30.858 31.823 -0.129 0.000 0.641 514 V HN 0.515 nan 8.190 nan 0.000 0.445 515 K N 0.392 120.750 120.400 -0.071 0.000 2.001 515 K HA -0.202 4.117 4.320 -0.002 0.000 0.214 515 K C 2.130 178.708 176.600 -0.037 0.000 1.050 515 K CA 2.588 58.844 56.287 -0.052 0.000 0.934 515 K CB -1.028 31.456 32.500 -0.026 0.000 0.718 515 K HN 0.490 nan 8.250 nan 0.000 0.443 516 T N 1.383 115.940 114.554 0.005 0.000 2.746 516 T HA -0.136 4.213 4.350 -0.002 0.000 0.267 516 T C 1.627 176.366 174.700 0.065 0.000 1.039 516 T CA 1.383 63.528 62.100 0.074 0.000 1.142 516 T CB -0.346 68.637 68.868 0.193 0.000 0.866 516 T HN 0.222 nan 8.240 nan 0.000 0.444 517 L N 1.604 122.783 121.223 -0.074 0.000 2.017 517 L HA 0.131 4.470 4.340 -0.002 0.000 0.208 517 L C 2.572 179.287 176.870 -0.259 0.000 1.073 517 L CA 2.082 56.769 54.840 -0.255 0.000 0.745 517 L CB -1.259 40.477 42.059 -0.537 0.000 0.894 517 L HN 0.277 nan 8.230 nan 0.000 0.432 518 G N -1.098 107.582 108.800 -0.201 0.000 2.450 518 G HA2 -0.241 3.717 3.960 -0.002 0.000 0.220 518 G HA3 -0.241 3.717 3.960 -0.002 0.000 0.220 518 G C 1.399 176.235 174.900 -0.105 0.000 1.130 518 G CA 0.849 45.849 45.100 -0.167 0.000 0.760 518 G HN 0.590 nan 8.290 nan 0.000 0.557 519 E N 0.026 120.188 120.200 -0.064 0.000 2.152 519 E HA -0.011 4.338 4.350 -0.002 0.000 0.192 519 E C 2.608 179.206 176.600 -0.002 0.000 0.983 519 E CA 0.306 56.692 56.400 -0.024 0.000 0.818 519 E CB -0.029 29.670 29.700 -0.002 0.000 0.758 519 E HN 0.358 nan 8.360 nan 0.000 0.467 520 R N 0.337 120.835 120.500 -0.003 0.000 2.240 520 R HA 0.135 4.474 4.340 -0.002 0.000 0.203 520 R C 1.126 177.496 176.300 0.116 0.000 1.011 520 R CA 0.131 56.275 56.100 0.074 0.000 1.007 520 R CB 0.108 30.512 30.300 0.173 0.000 0.911 520 R HN 0.105 nan 8.270 nan 0.000 0.468 521 I N 0.000 120.542 120.570 -0.046 0.000 2.984 521 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 521 I CA 0.000 61.313 61.300 0.022 0.000 1.566 521 I CB 0.000 37.924 38.000 -0.127 0.000 1.214 521 I HN 0.000 nan 8.210 nan 0.000 0.494