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 2nrt_1_A DATA FIRST_RESID 341 DATA SEQUENCE GLRKEALEEL MKLLNMKDFP YRIEGIDISH LQGKYTVASL VVFEDGFPKK DATA SEQUENCE GDYRRYKIEQ DHPDDYESIR TVVKRRYSKH PLPNLLFVDG GIGQVNAAIE DATA SEQUENCE ALKEIGKDCP VVGLAKKEET VVFENREIHL PHDHPVLRLL VQIRDETHRF DATA SEQUENCE AVSYHRKRRE KESLRSVLDN VPGIGPIRKK KLIEHFGSLE NIRSASLEEI DATA SEQUENCE ARVIGSTEIA RRVLDIL 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 341 G HA2 0.000 nan 3.960 nan 0.000 0.244 341 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 341 G C 0.000 174.723 174.900 -0.295 0.000 0.946 341 G CA 0.000 44.925 45.100 -0.292 0.000 0.502 342 L N 0.811 121.788 121.223 -0.409 0.000 2.305 342 L HA 0.469 4.809 4.340 -0.000 0.000 0.281 342 L C 0.781 177.491 176.870 -0.268 0.000 1.085 342 L CA -0.673 53.965 54.840 -0.336 0.000 0.813 342 L CB 0.963 42.772 42.059 -0.416 0.000 1.157 342 L HN 0.376 nan 8.230 nan 0.000 0.436 343 R N 2.259 122.657 120.500 -0.169 0.000 2.442 343 R HA 0.019 4.359 4.340 -0.000 0.000 0.291 343 R C 1.098 177.374 176.300 -0.040 0.000 1.069 343 R CA -0.257 55.789 56.100 -0.090 0.000 1.022 343 R CB 0.914 31.175 30.300 -0.066 0.000 0.976 343 R HN 0.524 nan 8.270 nan 0.000 0.443 344 K N 3.187 123.603 120.400 0.025 0.000 2.032 344 K HA -0.299 4.021 4.320 -0.000 0.000 0.209 344 K C 1.616 178.287 176.600 0.119 0.000 1.048 344 K CA 2.123 58.489 56.287 0.131 0.000 0.927 344 K CB 0.057 32.626 32.500 0.115 0.000 0.712 344 K HN 0.657 nan 8.250 nan 0.000 0.441 345 E N -0.045 120.186 120.200 0.052 0.000 2.086 345 E HA -0.289 4.061 4.350 -0.000 0.000 0.205 345 E C 1.682 178.285 176.600 0.006 0.000 1.027 345 E CA 1.971 58.386 56.400 0.025 0.000 0.830 345 E CB -0.291 29.408 29.700 -0.002 0.000 0.751 345 E HN 0.484 nan 8.360 nan 0.000 0.456 346 A N 0.174 122.977 122.820 -0.027 0.000 1.970 346 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 346 A C 2.190 179.727 177.584 -0.078 0.000 1.170 346 A CA 0.744 52.745 52.037 -0.061 0.000 0.645 346 A CB -0.411 18.534 19.000 -0.092 0.000 0.816 346 A HN 0.330 nan 8.150 nan 0.000 0.447 347 L N -0.873 120.304 121.223 -0.076 0.000 2.083 347 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 347 L C 2.589 179.389 176.870 -0.116 0.000 1.083 347 L CA 1.729 56.467 54.840 -0.170 0.000 0.752 347 L CB -0.339 41.601 42.059 -0.197 0.000 0.899 347 L HN 0.413 nan 8.230 nan 0.000 0.433 348 E N 0.275 120.521 120.200 0.077 0.000 2.072 348 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 348 E C 2.066 178.680 176.600 0.023 0.000 0.985 348 E CA 1.203 57.675 56.400 0.121 0.000 0.801 348 E CB 0.084 29.870 29.700 0.144 0.000 0.750 348 E HN 0.397 nan 8.360 nan 0.000 0.452 349 E N -0.144 120.054 120.200 -0.002 0.000 2.110 349 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 349 E C 2.138 178.718 176.600 -0.033 0.000 0.988 349 E CA 0.946 57.340 56.400 -0.009 0.000 0.804 349 E CB -0.171 29.522 29.700 -0.011 0.000 0.745 349 E HN 0.213 nan 8.360 nan 0.000 0.458 350 L N 0.975 122.148 121.223 -0.083 0.000 2.046 350 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 350 L C 2.376 179.144 176.870 -0.169 0.000 1.077 350 L CA 1.583 56.337 54.840 -0.142 0.000 0.747 350 L CB -0.338 41.606 42.059 -0.193 0.000 0.896 350 L HN 0.131 nan 8.230 nan 0.000 0.432 351 M N -0.817 118.693 119.600 -0.150 0.000 2.080 351 M HA -0.302 4.178 4.480 -0.000 0.000 0.260 351 M C 2.224 178.477 176.300 -0.078 0.000 1.068 351 M CA 2.005 57.233 55.300 -0.119 0.000 1.109 351 M CB -0.128 32.433 32.600 -0.065 0.000 1.342 351 M HN 0.231 nan 8.290 nan 0.000 0.405 352 K N 0.044 120.417 120.400 -0.046 0.000 2.002 352 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 352 K C 1.892 178.463 176.600 -0.047 0.000 1.048 352 K CA 1.547 57.819 56.287 -0.025 0.000 0.930 352 K CB -0.505 31.994 32.500 -0.001 0.000 0.714 352 K HN 0.279 nan 8.250 nan 0.000 0.438 353 L N 1.234 122.412 121.223 -0.076 0.000 2.079 353 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 353 L C 1.635 178.398 176.870 -0.178 0.000 1.081 353 L CA 1.637 56.413 54.840 -0.107 0.000 0.752 353 L CB -0.086 41.894 42.059 -0.131 0.000 0.896 353 L HN 0.148 nan 8.230 nan 0.000 0.433 354 L N -0.871 120.175 121.223 -0.296 0.000 2.607 354 L HA 0.087 4.427 4.340 -0.000 0.000 0.228 354 L C 0.880 177.698 176.870 -0.087 0.000 1.123 354 L CA 0.187 54.703 54.840 -0.539 0.000 0.890 354 L CB -0.621 40.847 42.059 -0.984 0.000 1.103 354 L HN 0.436 nan 8.230 nan 0.000 0.468 355 N N 1.542 120.225 118.700 -0.029 0.000 2.727 355 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 355 N C -0.060 175.477 175.510 0.045 0.000 1.048 355 N CA 0.043 53.114 53.050 0.035 0.000 0.714 355 N CB -0.354 38.181 38.487 0.079 0.000 0.959 355 N HN 0.369 nan 8.380 nan 0.000 0.544 356 M N 0.706 120.308 119.600 0.004 0.000 2.217 356 M HA 0.042 4.522 4.480 -0.000 0.000 0.354 356 M C 1.585 177.902 176.300 0.028 0.000 1.225 356 M CA 0.220 55.530 55.300 0.018 0.000 1.137 356 M CB 1.219 33.803 32.600 -0.026 0.000 1.576 356 M HN 0.082 nan 8.290 nan 0.000 0.461 357 K N 1.119 121.542 120.400 0.038 0.000 2.155 357 K HA -0.046 4.274 4.320 -0.000 0.000 0.203 357 K C -0.278 176.356 176.600 0.056 0.000 1.052 357 K CA 0.975 57.287 56.287 0.042 0.000 0.948 357 K CB 0.436 32.958 32.500 0.036 0.000 0.728 357 K HN 0.631 nan 8.250 nan 0.000 0.448 358 D N -0.328 120.107 120.400 0.058 0.000 2.163 358 D HA 0.058 4.698 4.640 -0.000 0.000 0.248 358 D C -0.773 175.597 176.300 0.116 0.000 1.035 358 D CA -0.535 53.519 54.000 0.090 0.000 0.872 358 D CB 0.891 41.737 40.800 0.076 0.000 1.183 358 D HN -0.055 nan 8.370 nan 0.000 0.445 359 F N 3.587 123.556 119.950 0.032 0.000 2.572 359 F HA 0.137 4.664 4.527 -0.000 0.000 0.370 359 F C -1.518 174.327 175.800 0.075 0.000 1.103 359 F CA -1.541 56.486 58.000 0.046 0.000 1.286 359 F CB 0.702 39.738 39.000 0.059 0.000 1.105 359 F HN 0.112 nan 8.300 nan 0.000 0.583 360 P HA -0.035 nan 4.420 nan 0.000 0.230 360 P C 0.010 177.177 177.300 -0.223 0.000 1.791 360 P CA 0.360 63.242 63.100 -0.364 0.000 1.020 360 P CB -0.489 30.946 31.700 -0.443 0.000 1.977 361 Y N 2.583 122.900 120.300 0.027 0.000 2.200 361 Y HA -0.040 4.511 4.550 0.000 0.000 0.290 361 Y C 1.126 177.104 175.900 0.130 0.000 1.137 361 Y CA 1.191 59.422 58.100 0.218 0.000 1.163 361 Y CB 0.309 38.926 38.460 0.263 0.000 0.988 361 Y HN 0.018 nan 8.280 nan 0.000 0.518 362 R N 1.197 121.770 120.500 0.122 0.000 2.393 362 R HA 0.493 4.833 4.340 -0.000 0.000 0.315 362 R C -1.812 174.520 176.300 0.053 0.000 0.952 362 R CA -0.418 55.710 56.100 0.047 0.000 0.842 362 R CB 0.552 30.933 30.300 0.135 0.000 1.163 362 R HN 0.201 nan 8.270 nan 0.000 0.450 363 I N 3.327 123.933 120.570 0.060 0.000 2.465 363 I HA 0.317 4.487 4.170 -0.000 0.000 0.291 363 I C -0.350 175.855 176.117 0.147 0.000 1.014 363 I CA -0.704 60.637 61.300 0.070 0.000 1.093 363 I CB 2.237 40.232 38.000 -0.009 0.000 1.267 363 I HN 0.518 nan 8.210 nan 0.000 0.431 364 E N 3.696 123.983 120.200 0.144 0.000 2.195 364 E HA 0.688 5.038 4.350 -0.000 0.000 0.271 364 E C -0.421 176.297 176.600 0.198 0.000 0.923 364 E CA -0.779 55.715 56.400 0.157 0.000 0.790 364 E CB 2.609 32.414 29.700 0.174 0.000 1.155 364 E HN 0.761 nan 8.360 nan 0.000 0.402 365 G N 1.892 110.808 108.800 0.193 0.000 2.591 365 G HA2 0.620 4.580 3.960 -0.000 0.000 0.306 365 G HA3 0.620 4.580 3.960 -0.000 0.000 0.306 365 G C -0.919 174.123 174.900 0.237 0.000 1.334 365 G CA -0.540 44.748 45.100 0.314 0.000 0.981 365 G HN 0.382 nan 8.290 nan 0.000 0.491 366 I N 1.777 122.497 120.570 0.250 0.000 2.406 366 I HA 0.282 4.452 4.170 -0.000 0.000 0.290 366 I C -0.822 175.408 176.117 0.187 0.000 0.999 366 I CA -0.748 60.655 61.300 0.172 0.000 1.124 366 I CB 2.168 40.229 38.000 0.101 0.000 1.289 366 I HN 0.384 nan 8.210 nan 0.000 0.441 367 D N 7.476 127.993 120.400 0.194 0.000 2.168 367 D HA 0.320 4.960 4.640 -0.000 0.000 0.246 367 D C -1.003 175.374 176.300 0.129 0.000 1.050 367 D CA -0.380 53.740 54.000 0.200 0.000 0.857 367 D CB 1.739 42.689 40.800 0.250 0.000 1.169 367 D HN 0.175 nan 8.370 nan 0.000 0.453 368 I N 2.624 123.263 120.570 0.114 0.000 2.330 368 I HA 0.225 4.395 4.170 -0.000 0.000 0.289 368 I C -0.087 176.076 176.117 0.076 0.000 1.001 368 I CA -0.575 60.776 61.300 0.086 0.000 1.193 368 I CB 0.897 38.947 38.000 0.082 0.000 1.345 368 I HN 0.219 nan 8.210 nan 0.000 0.461 369 S N 4.708 120.444 115.700 0.060 0.000 2.538 369 S HA 0.461 4.931 4.470 -0.000 0.000 0.288 369 S C -0.881 173.766 174.600 0.079 0.000 1.108 369 S CA -0.540 57.693 58.200 0.055 0.000 0.971 369 S CB 1.901 65.117 63.200 0.028 0.000 1.041 369 S HN 0.626 nan 8.310 nan 0.000 0.483 370 H N 1.830 120.890 119.070 -0.017 0.000 2.457 370 H HA 0.650 5.206 4.556 -0.000 0.000 0.335 370 H C -1.458 173.834 175.328 -0.060 0.000 1.115 370 H CA -0.629 55.398 56.048 -0.034 0.000 1.219 370 H CB 0.598 30.343 29.762 -0.028 0.000 1.471 370 H HN 0.300 nan 8.280 nan 0.000 0.491 371 L N 4.491 125.250 121.223 -0.772 0.000 2.277 371 L HA 0.245 4.585 4.340 -0.000 0.000 0.284 371 L C -0.130 176.270 176.870 -0.784 0.000 1.028 371 L CA -0.667 53.814 54.840 -0.598 0.000 0.835 371 L CB 0.967 42.692 42.059 -0.556 0.000 1.215 371 L HN 0.656 nan 8.230 nan 0.000 0.425 372 Q N 2.334 121.897 119.800 -0.394 0.000 2.283 372 Q HA 0.353 4.693 4.340 -0.000 0.000 0.301 372 Q C 1.306 177.182 176.000 -0.207 0.000 1.063 372 Q CA 1.518 57.215 55.803 -0.177 0.000 0.952 372 Q CB 0.420 29.132 28.738 -0.043 0.000 1.166 372 Q HN 0.852 nan 8.270 nan 0.000 0.381 373 G N 3.328 112.026 108.800 -0.169 0.000 2.162 373 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.260 373 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.260 373 G C 0.448 175.255 174.900 -0.154 0.000 0.976 373 G CA 0.783 45.786 45.100 -0.161 0.000 0.655 373 G HN 0.618 nan 8.290 nan 0.000 0.533 374 K N -1.843 118.407 120.400 -0.250 0.000 2.644 374 K HA 0.501 4.821 4.320 -0.000 0.000 0.231 374 K C 0.151 176.664 176.600 -0.146 0.000 1.493 374 K CA 0.673 56.791 56.287 -0.282 0.000 0.836 374 K CB 0.898 33.023 32.500 -0.625 0.000 1.853 374 K HN 0.743 nan 8.250 nan 0.000 0.390 375 Y N -1.111 119.086 120.300 -0.171 0.000 2.687 375 Y HA 0.341 4.891 4.550 -0.000 0.000 0.338 375 Y C -1.203 174.608 175.900 -0.148 0.000 1.189 375 Y CA -1.355 56.701 58.100 -0.074 0.000 1.097 375 Y CB 0.673 39.108 38.460 -0.042 0.000 1.342 375 Y HN -0.185 nan 8.280 nan 0.000 0.461 376 T N 2.283 117.015 114.554 0.296 0.000 2.817 376 T HA 0.521 4.871 4.350 -0.000 0.000 0.293 376 T C -0.562 174.238 174.700 0.167 0.000 0.964 376 T CA -0.517 61.741 62.100 0.264 0.000 1.085 376 T CB 0.921 69.956 68.868 0.278 0.000 0.921 376 T HN 0.538 nan 8.240 nan 0.000 0.502 377 V N 3.188 123.128 119.914 0.043 0.000 2.350 377 V HA 0.607 4.727 4.120 -0.000 0.000 0.276 377 V C 0.356 176.423 176.094 -0.045 0.000 1.028 377 V CA -0.992 61.248 62.300 -0.100 0.000 0.860 377 V CB 0.951 32.529 31.823 -0.409 0.000 0.990 377 V HN 1.052 nan 8.190 nan 0.000 0.453 378 A N 4.109 126.942 122.820 0.021 0.000 2.274 378 A HA 0.745 5.065 4.320 -0.000 0.000 0.309 378 A C 0.198 177.838 177.584 0.093 0.000 1.226 378 A CA -0.299 51.789 52.037 0.085 0.000 0.853 378 A CB 0.670 19.753 19.000 0.139 0.000 1.146 378 A HN 0.699 nan 8.150 nan 0.000 0.518 379 S N 1.622 117.370 115.700 0.080 0.000 2.449 379 S HA 0.570 5.040 4.470 -0.000 0.000 0.310 379 S C -0.743 174.012 174.600 0.257 0.000 1.096 379 S CA -0.344 57.918 58.200 0.103 0.000 1.095 379 S CB 1.035 64.164 63.200 -0.117 0.000 1.007 379 S HN 0.682 nan 8.310 nan 0.000 0.474 380 L N 5.307 126.731 121.223 0.334 0.000 2.325 380 L HA 0.718 5.058 4.340 -0.000 0.000 0.281 380 L C -0.489 176.309 176.870 -0.120 0.000 1.004 380 L CA -0.633 54.304 54.840 0.163 0.000 0.823 380 L CB 1.152 43.328 42.059 0.194 0.000 1.236 380 L HN 0.535 nan 8.230 nan 0.000 0.415 381 V N 3.099 122.817 119.914 -0.326 0.000 2.850 381 V HA 0.787 4.907 4.120 -0.000 0.000 0.315 381 V C -0.710 175.122 176.094 -0.438 0.000 1.064 381 V CA -0.565 61.165 62.300 -0.949 0.000 0.979 381 V CB 1.910 33.166 31.823 -0.945 0.000 1.039 381 V HN 0.462 nan 8.190 nan 0.000 0.452 382 V N 2.976 122.637 119.914 -0.421 0.000 2.577 382 V HA 0.545 4.665 4.120 -0.000 0.000 0.303 382 V C -0.961 175.050 176.094 -0.138 0.000 1.042 382 V CA -0.175 62.084 62.300 -0.067 0.000 0.872 382 V CB 1.443 33.299 31.823 0.054 0.000 0.998 382 V HN 0.807 nan 8.190 nan 0.000 0.423 383 F N 2.512 122.453 119.950 -0.014 0.000 2.458 383 F HA 0.559 5.086 4.527 -0.000 0.000 0.336 383 F C 0.340 176.085 175.800 -0.093 0.000 1.114 383 F CA -0.379 57.598 58.000 -0.039 0.000 0.987 383 F CB 1.771 40.710 39.000 -0.101 0.000 1.130 383 F HN 0.492 nan 8.300 nan 0.000 0.458 384 E N 2.746 122.971 120.200 0.041 0.000 2.185 384 E HA 0.181 4.531 4.350 -0.000 0.000 0.261 384 E C -0.825 175.666 176.600 -0.181 0.000 0.879 384 E CA -0.454 55.823 56.400 -0.204 0.000 0.756 384 E CB 0.934 30.540 29.700 -0.158 0.000 1.152 384 E HN 0.663 nan 8.360 nan 0.000 0.416 385 D N 3.665 123.838 120.400 -0.377 0.000 2.751 385 D HA -0.212 4.428 4.640 -0.000 0.000 0.233 385 D C 0.648 177.000 176.300 0.087 0.000 1.149 385 D CA 2.059 56.067 54.000 0.014 0.000 0.682 385 D CB -1.169 39.730 40.800 0.166 0.000 1.068 385 D HN 0.967 nan 8.370 nan 0.000 0.429 386 G N -1.885 106.901 108.800 -0.022 0.000 2.176 386 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.253 386 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.253 386 G C 0.220 174.929 174.900 -0.318 0.000 0.979 386 G CA 0.219 45.198 45.100 -0.203 0.000 0.641 386 G HN 0.422 nan 8.290 nan 0.000 0.530 387 F N 1.152 121.219 119.950 0.194 0.000 2.480 387 F HA 0.588 5.115 4.527 -0.000 0.000 0.329 387 F C -2.001 173.812 175.800 0.021 0.000 1.091 387 F CA -2.665 55.422 58.000 0.146 0.000 0.972 387 F CB 1.905 40.935 39.000 0.049 0.000 1.150 387 F HN -0.218 nan 8.300 nan 0.000 0.467 388 P HA 0.003 nan 4.420 nan 0.000 0.265 388 P C -0.913 176.320 177.300 -0.113 0.000 1.193 388 P CA -0.119 62.820 63.100 -0.268 0.000 0.765 388 P CB 0.460 32.027 31.700 -0.222 0.000 0.823 389 K N 3.337 123.674 120.400 -0.105 0.000 2.499 389 K HA 0.161 4.481 4.320 -0.000 0.000 0.215 389 K C 0.820 177.256 176.600 -0.274 0.000 1.041 389 K CA -0.379 55.843 56.287 -0.108 0.000 1.031 389 K CB 0.129 32.618 32.500 -0.019 0.000 1.479 389 K HN 0.188 nan 8.250 nan 0.000 0.518 390 K N 0.564 120.635 120.400 -0.548 0.000 2.147 390 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 390 K C 1.708 177.945 176.600 -0.606 0.000 1.049 390 K CA 1.341 56.986 56.287 -1.071 0.000 0.936 390 K CB 0.125 32.149 32.500 -0.794 0.000 0.722 390 K HN 0.668 nan 8.250 nan 0.000 0.446 391 G N 1.322 109.948 108.800 -0.290 0.000 2.479 391 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.220 391 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.220 391 G C 0.823 175.685 174.900 -0.064 0.000 1.115 391 G CA 0.874 45.887 45.100 -0.145 0.000 0.757 391 G HN 0.211 nan 8.290 nan 0.000 0.560 392 D N -1.305 119.078 120.400 -0.027 0.000 2.349 392 D HA 0.145 4.785 4.640 -0.000 0.000 0.214 392 D C 0.048 176.425 176.300 0.129 0.000 1.063 392 D CA -0.446 53.594 54.000 0.067 0.000 0.847 392 D CB 0.096 40.947 40.800 0.084 0.000 0.933 392 D HN 0.158 nan 8.370 nan 0.000 0.513 393 Y N 1.346 121.526 120.300 -0.199 0.000 2.578 393 Y HA 0.263 4.813 4.550 -0.000 0.000 0.339 393 Y C 1.276 177.121 175.900 -0.091 0.000 1.231 393 Y CA -0.056 57.867 58.100 -0.296 0.000 1.461 393 Y CB 0.395 38.368 38.460 -0.812 0.000 1.323 393 Y HN -0.280 nan 8.280 nan 0.000 0.590 394 R N 1.998 122.607 120.500 0.181 0.000 2.739 394 R HA 0.552 4.892 4.340 -0.000 0.000 0.271 394 R C -0.760 175.619 176.300 0.133 0.000 1.010 394 R CA -1.139 55.020 56.100 0.097 0.000 0.897 394 R CB 2.589 32.829 30.300 -0.100 0.000 1.236 394 R HN 0.709 nan 8.270 nan 0.000 0.466 395 R N 0.718 121.144 120.500 -0.123 0.000 2.892 395 R HA 0.600 4.940 4.340 -0.000 0.000 0.265 395 R C -0.917 175.033 176.300 -0.583 0.000 1.025 395 R CA -0.830 55.158 56.100 -0.186 0.000 0.982 395 R CB 1.629 31.854 30.300 -0.124 0.000 1.185 395 R HN 0.471 nan 8.270 nan 0.000 0.484 396 Y N 0.090 120.364 120.300 -0.043 0.000 2.421 396 Y HA 0.374 4.924 4.550 -0.000 0.000 0.339 396 Y C -0.307 175.544 175.900 -0.082 0.000 0.996 396 Y CA -0.933 57.136 58.100 -0.052 0.000 1.046 396 Y CB 2.221 40.658 38.460 -0.038 0.000 1.226 396 Y HN 0.182 nan 8.280 nan 0.000 0.445 397 K N 3.797 124.195 120.400 -0.003 0.000 2.244 397 K HA 0.648 4.968 4.320 -0.000 0.000 0.260 397 K C -1.464 175.140 176.600 0.006 0.000 0.951 397 K CA -0.714 55.522 56.287 -0.084 0.000 0.826 397 K CB 1.625 33.930 32.500 -0.325 0.000 1.108 397 K HN 0.487 nan 8.250 nan 0.000 0.433 398 I N 2.816 123.430 120.570 0.073 0.000 2.390 398 I HA 0.120 4.290 4.170 -0.000 0.000 0.283 398 I C -0.221 175.987 176.117 0.151 0.000 1.016 398 I CA -0.368 60.991 61.300 0.098 0.000 1.151 398 I CB 1.465 39.525 38.000 0.101 0.000 1.293 398 I HN 0.407 nan 8.210 nan 0.000 0.458 399 E N 7.612 127.883 120.200 0.119 0.000 2.299 399 E HA 0.356 4.706 4.350 -0.000 0.000 0.272 399 E C -0.571 176.112 176.600 0.139 0.000 1.043 399 E CA -0.207 56.285 56.400 0.154 0.000 0.895 399 E CB 0.556 30.318 29.700 0.103 0.000 1.011 399 E HN 0.572 nan 8.360 nan 0.000 0.432 400 Q N 2.068 121.968 119.800 0.166 0.000 2.616 400 Q HA 0.110 4.450 4.340 -0.000 0.000 0.254 400 Q C -1.082 175.010 176.000 0.153 0.000 0.975 400 Q CA -0.658 55.229 55.803 0.140 0.000 0.976 400 Q CB 0.492 29.308 28.738 0.130 0.000 1.594 400 Q HN 0.183 nan 8.270 nan 0.000 0.425 401 D N 0.440 120.867 120.400 0.046 0.000 2.144 401 D HA -0.021 4.619 4.640 -0.000 0.000 0.200 401 D C -0.026 176.189 176.300 -0.141 0.000 0.978 401 D CA 1.487 55.414 54.000 -0.121 0.000 0.833 401 D CB 0.224 40.834 40.800 -0.317 0.000 0.961 401 D HN 0.395 nan 8.370 nan 0.000 0.470 402 H N -0.349 118.761 119.070 0.068 0.000 2.529 402 H HA 0.310 4.866 4.556 -0.000 0.000 0.348 402 H C -2.124 172.928 175.328 -0.460 0.000 1.152 402 H CA -1.939 54.038 56.048 -0.118 0.000 1.202 402 H CB 1.574 31.288 29.762 -0.080 0.000 1.562 402 H HN -0.062 nan 8.280 nan 0.000 0.515 403 P HA 0.033 nan 4.420 nan 0.000 0.271 403 P C -0.219 176.921 177.300 -0.265 0.000 1.218 403 P CA 0.017 62.726 63.100 -0.652 0.000 0.780 403 P CB 1.054 32.459 31.700 -0.491 0.000 0.901 404 D N 1.432 121.720 120.400 -0.187 0.000 2.472 404 D HA 0.092 4.732 4.640 -0.000 0.000 0.248 404 D C -0.011 176.236 176.300 -0.088 0.000 1.271 404 D CA -0.204 53.718 54.000 -0.131 0.000 0.888 404 D CB 0.092 40.849 40.800 -0.072 0.000 1.337 404 D HN -0.022 nan 8.370 nan 0.000 0.526 405 D N 0.819 121.142 120.400 -0.129 0.000 2.144 405 D HA -0.149 4.491 4.640 -0.000 0.000 0.200 405 D C 1.438 177.812 176.300 0.124 0.000 0.978 405 D CA 1.020 55.011 54.000 -0.016 0.000 0.833 405 D CB 0.096 40.888 40.800 -0.013 0.000 0.961 405 D HN 0.470 nan 8.370 nan 0.000 0.470 406 Y N 0.818 121.106 120.300 -0.019 0.000 2.200 406 Y HA -0.048 4.502 4.550 0.000 0.000 0.290 406 Y C 2.447 178.338 175.900 -0.015 0.000 1.137 406 Y CA 0.543 58.632 58.100 -0.019 0.000 1.163 406 Y CB -0.858 37.590 38.460 -0.021 0.000 0.988 406 Y HN -0.015 nan 8.280 nan 0.000 0.518 407 E N 0.090 120.370 120.200 0.133 0.000 2.150 407 E HA -0.106 4.244 4.350 -0.000 0.000 0.193 407 E C 2.277 178.911 176.600 0.056 0.000 0.985 407 E CA 1.321 57.766 56.400 0.074 0.000 0.814 407 E CB -0.128 29.599 29.700 0.045 0.000 0.752 407 E HN 0.229 nan 8.360 nan 0.000 0.466 408 S N -0.033 115.701 115.700 0.057 0.000 2.356 408 S HA -0.133 4.337 4.470 -0.000 0.000 0.223 408 S C 1.964 176.588 174.600 0.040 0.000 1.032 408 S CA 1.248 59.480 58.200 0.052 0.000 1.005 408 S CB -0.305 62.932 63.200 0.061 0.000 0.867 408 S HN 0.288 nan 8.310 nan 0.000 0.449 409 I N 1.215 121.818 120.570 0.055 0.000 2.226 409 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 409 I C 2.682 178.804 176.117 0.008 0.000 1.100 409 I CA 1.287 62.605 61.300 0.030 0.000 1.374 409 I CB -0.276 37.749 38.000 0.042 0.000 1.057 409 I HN 0.212 nan 8.210 nan 0.000 0.413 410 R N 0.633 121.146 120.500 0.021 0.000 2.083 410 R HA -0.180 4.160 4.340 -0.000 0.000 0.237 410 R C 2.229 178.526 176.300 -0.005 0.000 1.137 410 R CA 2.301 58.408 56.100 0.010 0.000 0.951 410 R CB -0.476 29.837 30.300 0.021 0.000 0.851 410 R HN 0.213 nan 8.270 nan 0.000 0.434 411 T N 0.280 114.831 114.554 -0.005 0.000 2.708 411 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 411 T C 1.833 176.481 174.700 -0.086 0.000 1.037 411 T CA 1.535 63.623 62.100 -0.020 0.000 1.146 411 T CB -0.222 68.650 68.868 0.006 0.000 0.865 411 T HN 0.061 nan 8.240 nan 0.000 0.435 412 V N 1.240 121.076 119.914 -0.128 0.000 2.287 412 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 412 V C 2.667 178.546 176.094 -0.358 0.000 1.053 412 V CA 1.464 63.565 62.300 -0.332 0.000 1.027 412 V CB -0.773 30.885 31.823 -0.274 0.000 0.646 412 V HN 0.315 nan 8.190 nan 0.000 0.447 413 V N -0.385 119.446 119.914 -0.139 0.000 2.343 413 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 413 V C 2.429 178.530 176.094 0.011 0.000 1.051 413 V CA 2.096 64.402 62.300 0.010 0.000 1.036 413 V CB -0.677 31.209 31.823 0.106 0.000 0.654 413 V HN 0.550 nan 8.190 nan 0.000 0.451 414 K N -0.376 120.012 120.400 -0.019 0.000 2.057 414 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 414 K C 2.407 178.988 176.600 -0.031 0.000 1.050 414 K CA 1.196 57.485 56.287 0.004 0.000 0.935 414 K CB -0.233 32.271 32.500 0.006 0.000 0.715 414 K HN 0.376 nan 8.250 nan 0.000 0.439 415 R N 0.574 121.016 120.500 -0.097 0.000 2.073 415 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 415 R C 2.524 178.763 176.300 -0.101 0.000 1.134 415 R CA 1.535 57.589 56.100 -0.076 0.000 0.952 415 R CB -0.234 30.025 30.300 -0.068 0.000 0.850 415 R HN 0.149 nan 8.270 nan 0.000 0.433 416 R N -0.051 120.234 120.500 -0.359 0.000 2.062 416 R HA -0.127 4.213 4.340 -0.000 0.000 0.229 416 R C 1.446 177.593 176.300 -0.256 0.000 1.128 416 R CA 1.461 57.318 56.100 -0.405 0.000 0.960 416 R CB -0.108 29.605 30.300 -0.978 0.000 0.855 416 R HN 0.204 nan 8.270 nan 0.000 0.432 417 Y N 0.624 120.945 120.300 0.036 0.000 2.529 417 Y HA 0.059 4.609 4.550 0.000 0.000 0.290 417 Y C 2.291 178.228 175.900 0.062 0.000 1.177 417 Y CA 0.632 58.772 58.100 0.066 0.000 1.305 417 Y CB 0.100 38.577 38.460 0.028 0.000 1.047 417 Y HN 0.219 nan 8.280 nan 0.000 0.522 418 S N -0.518 115.259 115.700 0.129 0.000 2.481 418 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 418 S C 1.802 176.449 174.600 0.079 0.000 0.996 418 S CA 1.120 59.374 58.200 0.091 0.000 0.942 418 S CB 0.017 63.252 63.200 0.058 0.000 0.768 418 S HN 0.539 nan 8.310 nan 0.000 0.520 419 K N 0.043 120.500 120.400 0.094 0.000 2.403 419 K HA 0.165 4.485 4.320 -0.000 0.000 0.199 419 K C 0.063 176.643 176.600 -0.034 0.000 1.199 419 K CA -0.111 56.186 56.287 0.016 0.000 0.924 419 K CB 0.357 32.855 32.500 -0.004 0.000 1.137 419 K HN 0.425 nan 8.250 nan 0.000 0.510 420 H N 1.846 120.973 119.070 0.096 0.000 2.533 420 H HA 0.303 4.859 4.556 -0.000 0.000 0.343 420 H C -2.352 173.112 175.328 0.227 0.000 1.160 420 H CA -2.038 54.094 56.048 0.140 0.000 1.218 420 H CB 1.630 31.467 29.762 0.126 0.000 1.566 420 H HN 0.188 nan 8.280 nan 0.000 0.522 421 P HA 0.068 nan 4.420 nan 0.000 0.272 421 P C 0.048 177.512 177.300 0.273 0.000 1.230 421 P CA -0.305 62.937 63.100 0.236 0.000 0.788 421 P CB 1.095 32.895 31.700 0.167 0.000 0.949 422 L N 2.695 123.973 121.223 0.091 0.000 2.439 422 L HA 0.237 4.577 4.340 -0.000 0.000 0.269 422 L C -1.297 175.576 176.870 0.005 0.000 1.179 422 L CA -1.568 53.203 54.840 -0.115 0.000 0.828 422 L CB -0.224 41.712 42.059 -0.206 0.000 1.106 422 L HN 0.359 nan 8.230 nan 0.000 0.467 423 P HA 0.167 nan 4.420 nan 0.000 0.279 423 P C -0.496 176.820 177.300 0.028 0.000 1.282 423 P CA -0.465 62.671 63.100 0.059 0.000 0.788 423 P CB 0.713 32.461 31.700 0.079 0.000 1.139 424 N N -1.281 117.453 118.700 0.057 0.000 2.331 424 N HA 0.045 4.785 4.740 -0.000 0.000 0.180 424 N C 0.119 175.632 175.510 0.006 0.000 1.019 424 N CA 0.679 53.752 53.050 0.038 0.000 0.881 424 N CB -0.144 38.379 38.487 0.061 0.000 0.972 424 N HN 0.209 nan 8.380 nan 0.000 0.435 425 L N -0.060 121.166 121.223 0.005 0.000 2.513 425 L HA 0.485 4.825 4.340 -0.000 0.000 0.261 425 L C -2.106 174.786 176.870 0.037 0.000 0.945 425 L CA -0.970 53.873 54.840 0.005 0.000 0.848 425 L CB 1.670 43.709 42.059 -0.033 0.000 1.334 425 L HN -0.156 nan 8.230 nan 0.000 0.407 426 L N 4.569 125.819 121.223 0.046 0.000 2.313 426 L HA 0.609 4.949 4.340 -0.000 0.000 0.283 426 L C -1.400 175.539 176.870 0.116 0.000 1.013 426 L CA -0.086 54.804 54.840 0.083 0.000 0.816 426 L CB 1.244 43.325 42.059 0.036 0.000 1.236 426 L HN 0.603 nan 8.230 nan 0.000 0.419 427 F N 6.597 126.554 119.950 0.012 0.000 2.420 427 F HA 0.679 5.206 4.527 -0.000 0.000 0.342 427 F C -0.549 175.263 175.800 0.020 0.000 1.113 427 F CA -0.628 57.371 58.000 -0.001 0.000 1.059 427 F CB 1.375 40.358 39.000 -0.028 0.000 1.128 427 F HN 0.389 nan 8.300 nan 0.000 0.475 428 V N 2.602 122.005 119.914 -0.852 0.000 2.555 428 V HA 0.411 4.531 4.120 -0.000 0.000 0.302 428 V C -0.767 174.731 176.094 -0.993 0.000 1.038 428 V CA -0.860 61.057 62.300 -0.637 0.000 0.887 428 V CB 1.602 33.252 31.823 -0.287 0.000 0.991 428 V HN 0.760 nan 8.190 nan 0.000 0.434 429 D N 3.208 123.346 120.400 -0.436 0.000 2.508 429 D HA 0.591 5.231 4.640 -0.000 0.000 0.224 429 D C 0.351 176.614 176.300 -0.063 0.000 1.171 429 D CA 1.585 55.502 54.000 -0.138 0.000 1.006 429 D CB -0.141 40.774 40.800 0.192 0.000 1.073 429 D HN 1.351 nan 8.370 nan 0.000 0.513 430 G N 0.481 109.206 108.800 -0.125 0.000 2.337 430 G HA2 0.446 4.406 3.960 -0.000 0.000 0.298 430 G HA3 0.446 4.406 3.960 -0.000 0.000 0.298 430 G C 0.006 174.861 174.900 -0.075 0.000 1.335 430 G CA -0.357 44.721 45.100 -0.037 0.000 0.875 430 G HN 0.528 nan 8.290 nan 0.000 0.579 431 G N -1.235 107.547 108.800 -0.029 0.000 2.882 431 G HA2 0.496 4.456 3.960 -0.000 0.000 0.164 431 G HA3 0.496 4.456 3.960 -0.000 0.000 0.164 431 G C 1.337 176.191 174.900 -0.076 0.000 1.429 431 G CA 0.064 45.139 45.100 -0.043 0.000 1.059 431 G HN 0.573 nan 8.290 nan 0.000 0.581 432 I N 1.367 121.896 120.570 -0.068 0.000 2.194 432 I HA -0.164 4.006 4.170 -0.000 0.000 0.246 432 I C 2.974 178.980 176.117 -0.186 0.000 1.093 432 I CA 1.944 63.183 61.300 -0.103 0.000 1.355 432 I CB -1.463 36.496 38.000 -0.069 0.000 1.046 432 I HN 0.508 nan 8.210 nan 0.000 0.413 433 G N -0.025 108.647 108.800 -0.214 0.000 2.421 433 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 433 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 433 G C 1.567 175.972 174.900 -0.825 0.000 1.171 433 G CA 0.520 45.253 45.100 -0.612 0.000 0.775 433 G HN 0.355 nan 8.290 nan 0.000 0.543 434 Q N -0.117 119.459 119.800 -0.374 0.000 2.046 434 Q HA 0.023 4.363 4.340 -0.000 0.000 0.200 434 Q C 2.850 178.729 176.000 -0.202 0.000 0.975 434 Q CA 1.137 56.815 55.803 -0.208 0.000 0.836 434 Q CB -0.504 28.201 28.738 -0.054 0.000 0.896 434 Q HN 0.330 nan 8.270 nan 0.000 0.428 435 V N 1.381 121.183 119.914 -0.187 0.000 2.295 435 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 435 V C 1.593 177.590 176.094 -0.162 0.000 1.049 435 V CA 1.910 64.118 62.300 -0.154 0.000 1.024 435 V CB -0.574 31.172 31.823 -0.128 0.000 0.648 435 V HN 0.412 nan 8.190 nan 0.000 0.447 436 N N 0.367 118.945 118.700 -0.203 0.000 2.244 436 N HA -0.068 4.672 4.740 -0.000 0.000 0.183 436 N C 1.826 177.228 175.510 -0.180 0.000 1.016 436 N CA 1.455 54.392 53.050 -0.188 0.000 0.866 436 N CB -0.515 37.854 38.487 -0.197 0.000 0.980 436 N HN 0.489 nan 8.380 nan 0.000 0.430 437 A N 0.845 123.525 122.820 -0.232 0.000 1.902 437 A HA -0.006 4.314 4.320 -0.000 0.000 0.217 437 A C 2.331 179.865 177.584 -0.084 0.000 1.181 437 A CA 1.950 53.895 52.037 -0.153 0.000 0.623 437 A CB -0.883 18.028 19.000 -0.149 0.000 0.818 437 A HN 0.304 nan 8.150 nan 0.000 0.443 438 A N -0.156 122.613 122.820 -0.084 0.000 1.898 438 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 438 A C 2.130 179.683 177.584 -0.051 0.000 1.181 438 A CA 1.456 53.465 52.037 -0.047 0.000 0.620 438 A CB -0.598 18.376 19.000 -0.044 0.000 0.819 438 A HN 0.490 nan 8.150 nan 0.000 0.442 439 I N -0.291 120.233 120.570 -0.076 0.000 2.163 439 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 439 I C 2.454 178.533 176.117 -0.064 0.000 1.085 439 I CA 1.340 62.594 61.300 -0.078 0.000 1.347 439 I CB -0.330 37.609 38.000 -0.103 0.000 1.044 439 I HN 0.309 nan 8.210 nan 0.000 0.408 440 E N 0.875 121.036 120.200 -0.064 0.000 2.106 440 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 440 E C 2.328 178.910 176.600 -0.029 0.000 0.984 440 E CA 1.359 57.730 56.400 -0.048 0.000 0.806 440 E CB -0.292 29.377 29.700 -0.052 0.000 0.750 440 E HN 0.495 nan 8.360 nan 0.000 0.458 441 A N 1.321 124.128 122.820 -0.022 0.000 1.902 441 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 441 A C 2.391 179.978 177.584 0.005 0.000 1.181 441 A CA 1.041 53.077 52.037 -0.002 0.000 0.623 441 A CB -0.718 18.287 19.000 0.008 0.000 0.818 441 A HN 0.173 nan 8.150 nan 0.000 0.443 442 L N -0.772 120.446 121.223 -0.007 0.000 2.046 442 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 442 L C 2.603 179.463 176.870 -0.018 0.000 1.077 442 L CA 1.765 56.596 54.840 -0.015 0.000 0.747 442 L CB -0.420 41.609 42.059 -0.050 0.000 0.896 442 L HN 0.373 nan 8.230 nan 0.000 0.432 443 K N -0.099 120.286 120.400 -0.025 0.000 2.097 443 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 443 K C 1.977 178.570 176.600 -0.012 0.000 1.049 443 K CA 1.342 57.615 56.287 -0.024 0.000 0.933 443 K CB -0.102 32.380 32.500 -0.031 0.000 0.717 443 K HN 0.355 nan 8.250 nan 0.000 0.442 444 E N 0.698 120.893 120.200 -0.007 0.000 2.085 444 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 444 E C 1.748 178.352 176.600 0.008 0.000 0.994 444 E CA 1.392 57.792 56.400 0.000 0.000 0.801 444 E CB -0.131 29.571 29.700 0.004 0.000 0.743 444 E HN 0.477 nan 8.360 nan 0.000 0.453 445 I N -3.584 116.994 120.570 0.014 0.000 3.861 445 I HA 0.374 4.544 4.170 -0.000 0.000 0.329 445 I C 0.903 177.031 176.117 0.019 0.000 1.321 445 I CA 0.218 61.532 61.300 0.023 0.000 1.126 445 I CB 0.281 38.307 38.000 0.043 0.000 1.018 445 I HN 0.039 nan 8.210 nan 0.000 0.407 446 G N 1.913 110.717 108.800 0.007 0.000 2.246 446 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.273 446 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.273 446 G C -0.082 174.817 174.900 -0.002 0.000 1.055 446 G CA 0.013 45.114 45.100 0.001 0.000 0.851 446 G HN 0.474 nan 8.290 nan 0.000 0.500 447 K N -0.219 120.175 120.400 -0.010 0.000 2.340 447 K HA 0.674 4.994 4.320 -0.000 0.000 0.244 447 K C -1.284 175.289 176.600 -0.046 0.000 0.973 447 K CA -0.921 55.350 56.287 -0.026 0.000 0.828 447 K CB 2.306 34.786 32.500 -0.034 0.000 1.226 447 K HN 0.159 nan 8.250 nan 0.000 0.437 448 D N 0.832 121.198 120.400 -0.057 0.000 2.736 448 D HA 0.347 4.987 4.640 -0.000 0.000 0.243 448 D C -1.411 174.849 176.300 -0.067 0.000 1.304 448 D CA -0.335 53.631 54.000 -0.057 0.000 0.934 448 D CB 0.755 41.533 40.800 -0.037 0.000 1.382 448 D HN 0.666 nan 8.370 nan 0.000 0.571 449 C N 2.813 122.065 119.300 -0.078 0.000 3.170 449 C HA 0.846 5.306 4.460 -0.000 0.000 0.319 449 C C -2.648 172.327 174.990 -0.025 0.000 1.260 449 C CA -1.712 57.270 59.018 -0.059 0.000 1.374 449 C CB 1.163 28.841 27.740 -0.103 0.000 1.739 449 C HN 0.444 nan 8.230 nan 0.000 0.479 450 P HA 0.366 nan 4.420 nan 0.000 0.268 450 P C -0.790 176.579 177.300 0.114 0.000 1.204 450 P CA 0.091 63.270 63.100 0.132 0.000 0.768 450 P CB 0.552 32.374 31.700 0.203 0.000 0.842 451 V N 4.045 124.048 119.914 0.148 0.000 2.531 451 V HA 0.433 4.553 4.120 -0.000 0.000 0.301 451 V C -0.076 176.136 176.094 0.196 0.000 1.034 451 V CA -0.701 61.654 62.300 0.091 0.000 0.865 451 V CB 2.277 34.095 31.823 -0.008 0.000 0.995 451 V HN 0.354 nan 8.190 nan 0.000 0.424 452 V N 3.967 123.957 119.914 0.127 0.000 2.735 452 V HA 1.000 5.120 4.120 -0.000 0.000 0.310 452 V C 0.272 176.325 176.094 -0.069 0.000 1.061 452 V CA 0.299 62.672 62.300 0.121 0.000 0.913 452 V CB 2.047 33.909 31.823 0.066 0.000 1.005 452 V HN 1.004 nan 8.190 nan 0.000 0.428 453 G N 4.038 112.782 108.800 -0.094 0.000 2.714 453 G HA2 0.708 4.668 3.960 -0.000 0.000 0.292 453 G HA3 0.708 4.668 3.960 -0.000 0.000 0.292 453 G C -1.973 172.874 174.900 -0.087 0.000 1.308 453 G CA -0.758 44.190 45.100 -0.254 0.000 0.964 453 G HN 0.863 nan 8.290 nan 0.000 0.484 454 L N 0.682 121.855 121.223 -0.084 0.000 2.406 454 L HA 0.764 5.104 4.340 -0.000 0.000 0.272 454 L C 0.510 177.395 176.870 0.025 0.000 0.980 454 L CA -0.591 54.281 54.840 0.053 0.000 0.831 454 L CB 1.312 43.505 42.059 0.223 0.000 1.253 454 L HN 0.856 nan 8.230 nan 0.000 0.406 455 A N 4.424 127.256 122.820 0.021 0.000 2.498 455 A HA 0.227 4.547 4.320 -0.000 0.000 0.239 455 A C 1.000 178.622 177.584 0.064 0.000 1.068 455 A CA 0.157 52.214 52.037 0.032 0.000 0.766 455 A CB 0.160 19.179 19.000 0.033 0.000 1.003 455 A HN 0.919 nan 8.150 nan 0.000 0.497 456 K N 1.103 121.546 120.400 0.072 0.000 2.057 456 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 456 K C 1.825 178.479 176.600 0.089 0.000 1.050 456 K CA 1.692 58.036 56.287 0.096 0.000 0.935 456 K CB 0.008 32.564 32.500 0.093 0.000 0.715 456 K HN 0.692 nan 8.250 nan 0.000 0.439 457 K N 0.409 120.853 120.400 0.072 0.000 2.202 457 K HA -0.035 4.285 4.320 -0.000 0.000 0.201 457 K C 1.350 177.990 176.600 0.066 0.000 1.051 457 K CA 0.767 57.093 56.287 0.065 0.000 0.977 457 K CB 0.547 33.079 32.500 0.053 0.000 0.792 457 K HN 0.038 nan 8.250 nan 0.000 0.469 458 E N 0.406 120.649 120.200 0.072 0.000 2.460 458 E HA -0.008 4.342 4.350 -0.000 0.000 0.200 458 E C -0.395 176.257 176.600 0.086 0.000 1.011 458 E CA 0.147 56.596 56.400 0.083 0.000 0.912 458 E CB 0.534 30.297 29.700 0.105 0.000 0.953 458 E HN 0.245 nan 8.360 nan 0.000 0.494 459 E N 0.961 121.206 120.200 0.075 0.000 2.586 459 E HA -0.145 4.205 4.350 -0.000 0.000 0.259 459 E C -0.601 176.027 176.600 0.047 0.000 1.107 459 E CA 0.564 57.004 56.400 0.066 0.000 0.754 459 E CB -1.798 27.945 29.700 0.071 0.000 1.335 459 E HN 0.063 nan 8.360 nan 0.000 0.411 460 T N 0.505 115.077 114.554 0.031 0.000 2.897 460 T HA 0.317 4.667 4.350 -0.000 0.000 0.294 460 T C 0.423 175.079 174.700 -0.074 0.000 1.004 460 T CA -0.468 61.597 62.100 -0.057 0.000 1.106 460 T CB 1.451 70.259 68.868 -0.101 0.000 0.949 460 T HN -0.006 nan 8.240 nan 0.000 0.520 461 V N 4.252 124.097 119.914 -0.115 0.000 2.498 461 V HA 0.329 4.449 4.120 -0.000 0.000 0.279 461 V C 0.089 176.138 176.094 -0.075 0.000 1.048 461 V CA -0.469 61.787 62.300 -0.074 0.000 0.967 461 V CB 1.392 33.163 31.823 -0.087 0.000 0.988 461 V HN 0.619 nan 8.190 nan 0.000 0.473 462 V N 5.863 125.764 119.914 -0.023 0.000 2.448 462 V HA 0.613 4.733 4.120 -0.000 0.000 0.295 462 V C -0.759 175.404 176.094 0.115 0.000 1.025 462 V CA -0.505 61.794 62.300 -0.001 0.000 0.859 462 V CB 1.460 33.257 31.823 -0.043 0.000 0.988 462 V HN 0.705 nan 8.190 nan 0.000 0.431 463 F N 2.670 122.565 119.950 -0.093 0.000 2.639 463 F HA 0.420 4.947 4.527 -0.000 0.000 0.320 463 F C 0.252 176.010 175.800 -0.070 0.000 1.128 463 F CA -0.883 57.070 58.000 -0.079 0.000 1.037 463 F CB 1.652 40.610 39.000 -0.071 0.000 1.288 463 F HN 0.735 nan 8.300 nan 0.000 0.463 464 E N 3.558 123.292 120.200 -0.777 0.000 2.269 464 E HA -0.344 4.006 4.350 -0.000 0.000 0.223 464 E C 0.058 176.499 176.600 -0.265 0.000 1.244 464 E CA 0.989 57.043 56.400 -0.576 0.000 0.713 464 E CB -0.996 28.295 29.700 -0.682 0.000 1.178 464 E HN 0.702 nan 8.360 nan 0.000 0.370 465 N N -0.415 118.165 118.700 -0.198 0.000 2.714 465 N HA -0.213 4.527 4.740 -0.000 0.000 0.250 465 N C -1.026 174.435 175.510 -0.082 0.000 1.117 465 N CA 1.838 54.814 53.050 -0.124 0.000 0.719 465 N CB -0.285 38.133 38.487 -0.115 0.000 1.081 465 N HN 0.459 nan 8.380 nan 0.000 0.557 466 R N -0.141 120.318 120.500 -0.068 0.000 2.771 466 R HA 0.401 4.741 4.340 -0.000 0.000 0.274 466 R C -0.628 175.646 176.300 -0.044 0.000 0.987 466 R CA -0.810 55.267 56.100 -0.037 0.000 0.908 466 R CB 1.553 31.843 30.300 -0.017 0.000 1.213 466 R HN 0.160 nan 8.270 nan 0.000 0.468 467 E N 1.995 122.153 120.200 -0.070 0.000 2.249 467 E HA 0.334 4.684 4.350 -0.000 0.000 0.280 467 E C -0.536 175.925 176.600 -0.232 0.000 1.016 467 E CA -0.354 55.930 56.400 -0.193 0.000 0.830 467 E CB 1.571 31.119 29.700 -0.253 0.000 1.081 467 E HN 0.304 nan 8.360 nan 0.000 0.395 468 I N 3.388 123.785 120.570 -0.287 0.000 2.382 468 I HA 0.163 4.333 4.170 -0.000 0.000 0.286 468 I C -0.401 175.536 176.117 -0.300 0.000 1.002 468 I CA -0.623 60.554 61.300 -0.204 0.000 1.135 468 I CB 0.913 38.845 38.000 -0.114 0.000 1.288 468 I HN 0.358 nan 8.210 nan 0.000 0.448 469 H N 7.468 126.522 119.070 -0.026 0.000 2.641 469 H HA 0.454 5.010 4.556 -0.000 0.000 0.295 469 H C -0.431 174.874 175.328 -0.038 0.000 1.070 469 H CA -0.404 55.632 56.048 -0.020 0.000 1.257 469 H CB 1.196 30.956 29.762 -0.004 0.000 1.393 469 H HN 0.371 nan 8.280 nan 0.000 0.464 470 L N 4.406 125.636 121.223 0.010 0.000 2.375 470 L HA 0.352 4.692 4.340 -0.000 0.000 0.268 470 L C -1.709 175.194 176.870 0.054 0.000 1.058 470 L CA -2.046 52.764 54.840 -0.051 0.000 0.803 470 L CB 0.684 42.616 42.059 -0.212 0.000 1.212 470 L HN 0.353 nan 8.230 nan 0.000 0.451 471 P HA 0.011 nan 4.420 nan 0.000 0.269 471 P C 0.356 177.757 177.300 0.167 0.000 1.215 471 P CA -0.233 62.962 63.100 0.158 0.000 0.780 471 P CB 0.298 32.096 31.700 0.163 0.000 0.898 472 H N 1.840 120.947 119.070 0.061 0.000 2.421 472 H HA -0.143 4.413 4.556 0.000 0.000 0.298 472 H C 0.457 175.819 175.328 0.056 0.000 1.087 472 H CA 1.987 58.067 56.048 0.052 0.000 1.330 472 H CB -0.697 29.088 29.762 0.038 0.000 1.388 472 H HN 0.403 nan 8.280 nan 0.000 0.526 473 D N -0.241 119.754 120.400 -0.675 0.000 2.342 473 D HA -0.062 4.578 4.640 -0.000 0.000 0.221 473 D C 0.601 176.794 176.300 -0.178 0.000 1.101 473 D CA -0.496 53.195 54.000 -0.514 0.000 0.837 473 D CB -1.052 39.363 40.800 -0.643 0.000 0.938 473 D HN 0.393 nan 8.370 nan 0.000 0.508 474 H N 1.721 120.702 119.070 -0.148 0.000 2.928 474 H HA 0.018 4.574 4.556 -0.000 0.000 0.338 474 H C -1.395 173.879 175.328 -0.091 0.000 1.047 474 H CA -0.800 55.195 56.048 -0.089 0.000 1.435 474 H CB 1.525 31.255 29.762 -0.053 0.000 1.428 474 H HN -0.096 nan 8.280 nan 0.000 0.590 475 P HA -0.151 nan 4.420 nan 0.000 0.218 475 P C 1.657 178.966 177.300 0.014 0.000 1.148 475 P CA 0.674 63.706 63.100 -0.113 0.000 0.822 475 P CB 0.319 31.907 31.700 -0.187 0.000 0.784 476 V N -0.299 119.754 119.914 0.231 0.000 2.453 476 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 476 V C 2.516 178.623 176.094 0.023 0.000 1.048 476 V CA 1.197 63.559 62.300 0.102 0.000 1.049 476 V CB -1.208 30.672 31.823 0.093 0.000 0.672 476 V HN 0.026 nan 8.190 nan 0.000 0.457 477 L N 0.169 121.432 121.223 0.067 0.000 2.046 477 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 477 L C 2.604 179.461 176.870 -0.022 0.000 1.077 477 L CA 1.885 56.729 54.840 0.006 0.000 0.747 477 L CB -0.698 41.377 42.059 0.027 0.000 0.896 477 L HN 0.137 nan 8.230 nan 0.000 0.432 478 R N -0.467 120.017 120.500 -0.027 0.000 2.096 478 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 478 R C 2.277 178.515 176.300 -0.103 0.000 1.127 478 R CA 1.684 57.748 56.100 -0.059 0.000 0.968 478 R CB -1.268 28.993 30.300 -0.064 0.000 0.861 478 R HN 0.462 nan 8.270 nan 0.000 0.440 479 L N 0.721 121.871 121.223 -0.122 0.000 2.017 479 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 479 L C 2.137 178.852 176.870 -0.259 0.000 1.073 479 L CA 1.338 56.060 54.840 -0.197 0.000 0.745 479 L CB -0.226 41.716 42.059 -0.196 0.000 0.894 479 L HN 0.086 nan 8.230 nan 0.000 0.432 480 L N -1.248 119.853 121.223 -0.203 0.000 2.141 480 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 480 L C 2.434 179.137 176.870 -0.277 0.000 1.094 480 L CA 0.645 55.337 54.840 -0.247 0.000 0.763 480 L CB -0.519 41.497 42.059 -0.070 0.000 0.908 480 L HN 0.122 nan 8.230 nan 0.000 0.437 481 V N -0.424 119.395 119.914 -0.158 0.000 2.407 481 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 481 V C 2.450 178.442 176.094 -0.170 0.000 1.055 481 V CA 1.633 63.859 62.300 -0.123 0.000 1.049 481 V CB -0.505 31.288 31.823 -0.050 0.000 0.662 481 V HN 0.505 nan 8.190 nan 0.000 0.455 482 Q N -0.552 119.131 119.800 -0.195 0.000 2.084 482 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 482 Q C 2.277 178.136 176.000 -0.236 0.000 0.978 482 Q CA 1.706 57.402 55.803 -0.177 0.000 0.844 482 Q CB -0.201 28.420 28.738 -0.194 0.000 0.898 482 Q HN 0.591 nan 8.270 nan 0.000 0.426 483 I N 0.317 120.613 120.570 -0.458 0.000 2.179 483 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 483 I C 2.662 178.486 176.117 -0.488 0.000 1.088 483 I CA 1.087 62.046 61.300 -0.570 0.000 1.357 483 I CB -0.343 37.085 38.000 -0.954 0.000 1.051 483 I HN 0.172 nan 8.210 nan 0.000 0.409 484 R N 1.073 121.211 120.500 -0.604 0.000 2.091 484 R HA -0.215 4.125 4.340 -0.000 0.000 0.238 484 R C 1.781 177.859 176.300 -0.371 0.000 1.136 484 R CA 2.133 57.991 56.100 -0.403 0.000 0.959 484 R CB -0.230 29.942 30.300 -0.214 0.000 0.856 484 R HN 0.304 nan 8.270 nan 0.000 0.437 485 D N 0.124 120.403 120.400 -0.202 0.000 2.144 485 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 485 D C 1.751 178.078 176.300 0.044 0.000 0.984 485 D CA 1.192 55.158 54.000 -0.056 0.000 0.834 485 D CB -0.132 40.671 40.800 0.005 0.000 0.955 485 D HN 0.318 nan 8.370 nan 0.000 0.465 486 E N 0.206 120.445 120.200 0.064 0.000 2.107 486 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 486 E C 1.973 178.662 176.600 0.148 0.000 0.982 486 E CA 1.706 58.194 56.400 0.147 0.000 0.809 486 E CB -0.340 29.505 29.700 0.241 0.000 0.756 486 E HN 0.301 nan 8.360 nan 0.000 0.459 487 T N -2.146 112.465 114.554 0.095 0.000 2.746 487 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 487 T C 1.712 176.584 174.700 0.286 0.000 1.039 487 T CA 1.773 63.976 62.100 0.170 0.000 1.142 487 T CB -0.750 68.231 68.868 0.187 0.000 0.866 487 T HN 0.394 nan 8.240 nan 0.000 0.444 488 H N 0.364 119.527 119.070 0.155 0.000 2.321 488 H HA 0.095 4.651 4.556 0.000 0.000 0.300 488 H C 2.847 178.261 175.328 0.145 0.000 1.087 488 H CA 1.139 57.267 56.048 0.134 0.000 1.319 488 H CB -0.021 29.809 29.762 0.113 0.000 1.379 488 H HN 0.232 nan 8.280 nan 0.000 0.501 489 R N 0.455 121.131 120.500 0.294 0.000 2.083 489 R HA -0.182 4.158 4.340 -0.000 0.000 0.237 489 R C 2.148 178.627 176.300 0.299 0.000 1.137 489 R CA 1.602 57.851 56.100 0.248 0.000 0.951 489 R CB -0.313 30.117 30.300 0.218 0.000 0.851 489 R HN 0.253 nan 8.270 nan 0.000 0.434 490 F N 1.089 121.137 119.950 0.164 0.000 2.146 490 F HA -0.036 4.491 4.527 0.000 0.000 0.298 490 F C 2.086 177.984 175.800 0.163 0.000 1.096 490 F CA 1.058 59.160 58.000 0.171 0.000 1.275 490 F CB -0.722 38.365 39.000 0.146 0.000 1.008 490 F HN 0.089 nan 8.300 nan 0.000 0.480 491 A N -0.012 122.841 122.820 0.054 0.000 1.883 491 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 491 A C 2.337 179.948 177.584 0.045 0.000 1.186 491 A CA 2.203 54.215 52.037 -0.042 0.000 0.624 491 A CB -1.439 17.604 19.000 0.072 0.000 0.822 491 A HN 0.249 nan 8.150 nan 0.000 0.444 492 V N 1.044 121.031 119.914 0.121 0.000 2.594 492 V HA -0.201 3.919 4.120 -0.000 0.000 0.253 492 V C 2.786 178.987 176.094 0.178 0.000 1.069 492 V CA 2.131 64.531 62.300 0.166 0.000 1.082 492 V CB -0.791 31.109 31.823 0.129 0.000 0.680 492 V HN 0.823 nan 8.190 nan 0.000 0.469 493 S N -1.032 114.743 115.700 0.125 0.000 2.555 493 S HA -0.190 4.280 4.470 -0.000 0.000 0.230 493 S C 1.825 176.448 174.600 0.039 0.000 0.978 493 S CA 0.776 59.039 58.200 0.105 0.000 0.934 493 S CB -0.733 62.562 63.200 0.159 0.000 0.766 493 S HN 0.641 nan 8.310 nan 0.000 0.533 494 Y N 2.897 123.104 120.300 -0.154 0.000 2.207 494 Y HA -0.198 4.352 4.550 0.000 0.000 0.287 494 Y C 2.166 177.866 175.900 -0.334 0.000 1.156 494 Y CA 2.001 59.930 58.100 -0.285 0.000 1.182 494 Y CB -0.479 37.745 38.460 -0.394 0.000 0.979 494 Y HN 0.465 nan 8.280 nan 0.000 0.521 495 H N -0.368 118.702 119.070 0.001 0.000 2.543 495 H HA 0.080 4.636 4.556 -0.000 0.000 0.269 495 H C 2.129 177.422 175.328 -0.058 0.000 1.005 495 H CA 0.522 56.537 56.048 -0.055 0.000 1.146 495 H CB -0.046 29.728 29.762 0.020 0.000 1.353 495 H HN 0.427 nan 8.280 nan 0.000 0.595 496 R N 1.767 122.272 120.500 0.008 0.000 2.070 496 R HA -0.182 4.158 4.340 -0.000 0.000 0.233 496 R C 2.627 178.932 176.300 0.008 0.000 1.137 496 R CA 2.051 58.167 56.100 0.028 0.000 0.945 496 R CB 0.045 30.360 30.300 0.024 0.000 0.845 496 R HN 0.274 nan 8.270 nan 0.000 0.430 497 K N 0.274 120.656 120.400 -0.030 0.000 2.097 497 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 497 K C 2.453 179.047 176.600 -0.009 0.000 1.049 497 K CA 1.972 58.245 56.287 -0.023 0.000 0.933 497 K CB -1.304 31.169 32.500 -0.046 0.000 0.717 497 K HN 0.570 nan 8.250 nan 0.000 0.442 498 R N 0.089 120.582 120.500 -0.011 0.000 2.062 498 R HA -0.018 4.322 4.340 -0.000 0.000 0.231 498 R C 2.858 179.171 176.300 0.022 0.000 1.136 498 R CA 2.477 58.581 56.100 0.008 0.000 0.948 498 R CB -1.753 28.559 30.300 0.020 0.000 0.845 498 R HN 0.780 nan 8.270 nan 0.000 0.430 499 R N 1.387 121.910 120.500 0.038 0.000 2.103 499 R HA -0.182 4.158 4.340 -0.000 0.000 0.242 499 R C 2.262 178.578 176.300 0.026 0.000 1.142 499 R CA 2.142 58.261 56.100 0.033 0.000 0.960 499 R CB -1.216 29.112 30.300 0.047 0.000 0.858 499 R HN 0.839 nan 8.270 nan 0.000 0.439 500 E N 0.009 120.225 120.200 0.027 0.000 2.072 500 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 500 E C 2.254 178.871 176.600 0.028 0.000 0.985 500 E CA 1.215 57.631 56.400 0.027 0.000 0.801 500 E CB -0.017 29.700 29.700 0.029 0.000 0.750 500 E HN 0.576 nan 8.360 nan 0.000 0.452 501 K N 0.647 121.062 120.400 0.025 0.000 2.057 501 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 501 K C 2.010 178.624 176.600 0.024 0.000 1.049 501 K CA 1.003 57.307 56.287 0.028 0.000 0.931 501 K CB -0.010 32.504 32.500 0.023 0.000 0.714 501 K HN 0.045 nan 8.250 nan 0.000 0.440 502 E N 0.643 120.854 120.200 0.018 0.000 2.077 502 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 502 E C 2.106 178.714 176.600 0.013 0.000 0.989 502 E CA 1.632 58.040 56.400 0.013 0.000 0.800 502 E CB -0.483 29.223 29.700 0.009 0.000 0.746 502 E HN 0.335 nan 8.360 nan 0.000 0.452 503 S N 0.893 116.601 115.700 0.014 0.000 2.387 503 S HA -0.045 4.425 4.470 -0.000 0.000 0.226 503 S C 2.096 176.703 174.600 0.012 0.000 1.026 503 S CA 0.494 58.701 58.200 0.012 0.000 0.972 503 S CB -0.459 62.749 63.200 0.013 0.000 0.814 503 S HN 0.207 nan 8.310 nan 0.000 0.477 504 L N 0.978 122.212 121.223 0.018 0.000 2.017 504 L HA -0.078 4.262 4.340 -0.000 0.000 0.208 504 L C 3.057 179.937 176.870 0.018 0.000 1.073 504 L CA 1.854 56.705 54.840 0.019 0.000 0.745 504 L CB -0.428 41.654 42.059 0.038 0.000 0.894 504 L HN 0.362 nan 8.230 nan 0.000 0.432 505 R N -0.764 119.749 120.500 0.021 0.000 2.083 505 R HA -0.213 4.127 4.340 -0.000 0.000 0.237 505 R C 2.588 178.895 176.300 0.011 0.000 1.137 505 R CA 1.928 58.039 56.100 0.018 0.000 0.951 505 R CB -0.357 29.953 30.300 0.017 0.000 0.851 505 R HN 0.286 nan 8.270 nan 0.000 0.434 506 S N -0.703 115.002 115.700 0.008 0.000 2.370 506 S HA -0.113 4.357 4.470 -0.000 0.000 0.226 506 S C 1.836 176.437 174.600 0.002 0.000 1.033 506 S CA 1.489 59.692 58.200 0.004 0.000 1.011 506 S CB -0.146 63.056 63.200 0.003 0.000 0.852 506 S HN 0.226 nan 8.310 nan 0.000 0.457 507 V N 1.910 121.824 119.914 0.000 0.000 2.358 507 V HA -0.088 4.032 4.120 -0.000 0.000 0.246 507 V C 2.301 178.392 176.094 -0.006 0.000 1.047 507 V CA 1.591 63.888 62.300 -0.005 0.000 1.035 507 V CB -0.634 31.183 31.823 -0.010 0.000 0.658 507 V HN 0.469 nan 8.190 nan 0.000 0.452 508 L N -0.163 121.059 121.223 -0.002 0.000 2.191 508 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 508 L C 2.070 178.940 176.870 0.001 0.000 1.103 508 L CA 1.202 56.042 54.840 -0.001 0.000 0.769 508 L CB -0.650 41.414 42.059 0.009 0.000 0.908 508 L HN 0.335 nan 8.230 nan 0.000 0.438 509 D N -0.079 120.322 120.400 0.003 0.000 2.350 509 D HA -0.115 4.525 4.640 -0.000 0.000 0.216 509 D C 1.431 177.732 176.300 0.000 0.000 0.968 509 D CA 0.795 54.797 54.000 0.003 0.000 0.894 509 D CB -0.183 40.619 40.800 0.003 0.000 0.909 509 D HN 0.334 nan 8.370 nan 0.000 0.520 510 N N -0.805 117.894 118.700 -0.002 0.000 2.336 510 N HA 0.018 4.758 4.740 -0.000 0.000 0.189 510 N C -0.354 175.154 175.510 -0.005 0.000 1.113 510 N CA 0.009 53.057 53.050 -0.003 0.000 0.858 510 N CB 0.819 39.303 38.487 -0.005 0.000 0.970 510 N HN -0.101 nan 8.380 nan 0.000 0.471 511 V N 3.464 123.375 119.914 -0.005 0.000 2.439 511 V HA 0.181 4.301 4.120 -0.000 0.000 0.271 511 V C -1.918 174.174 176.094 -0.003 0.000 1.040 511 V CA -1.491 60.806 62.300 -0.006 0.000 1.002 511 V CB 0.546 32.365 31.823 -0.007 0.000 1.000 511 V HN 0.090 nan 8.190 nan 0.000 0.477 512 P HA 0.246 nan 4.420 nan 0.000 0.276 512 P C 0.749 178.048 177.300 -0.001 0.000 1.230 512 P CA 0.608 63.707 63.100 -0.002 0.000 0.776 512 P CB 1.063 32.761 31.700 -0.003 0.000 0.888 513 G N 2.504 111.304 108.800 -0.000 0.000 2.176 513 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.252 513 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.252 513 G C -0.130 174.771 174.900 0.001 0.000 1.024 513 G CA -0.002 45.098 45.100 0.000 0.000 0.755 513 G HN 0.649 nan 8.290 nan 0.000 0.507 514 I N 1.090 121.661 120.570 0.002 0.000 2.378 514 I HA 0.668 4.838 4.170 -0.000 0.000 0.291 514 I C 0.940 177.060 176.117 0.006 0.000 0.992 514 I CA -0.360 60.943 61.300 0.005 0.000 1.154 514 I CB 1.007 39.010 38.000 0.006 0.000 1.315 514 I HN 0.131 nan 8.210 nan 0.000 0.448 515 G N 6.769 115.573 108.800 0.007 0.000 2.588 515 G HA2 0.329 4.289 3.960 -0.000 0.000 0.281 515 G HA3 0.329 4.289 3.960 -0.000 0.000 0.281 515 G C -1.924 172.982 174.900 0.010 0.000 1.236 515 G CA -0.861 44.243 45.100 0.007 0.000 0.969 515 G HN 0.514 nan 8.290 nan 0.000 0.504 516 P HA -0.057 nan 4.420 nan 0.000 0.217 516 P C 1.945 179.254 177.300 0.014 0.000 1.151 516 P CA 0.849 63.956 63.100 0.011 0.000 0.828 516 P CB 0.236 31.942 31.700 0.009 0.000 0.788 517 I N -0.224 120.353 120.570 0.012 0.000 2.179 517 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 517 I C 2.823 178.950 176.117 0.016 0.000 1.088 517 I CA 1.463 62.770 61.300 0.012 0.000 1.357 517 I CB -0.482 37.523 38.000 0.008 0.000 1.051 517 I HN -0.143 nan 8.210 nan 0.000 0.409 518 R N 0.820 121.329 120.500 0.016 0.000 2.096 518 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 518 R C 2.313 178.633 176.300 0.034 0.000 1.127 518 R CA 1.180 57.293 56.100 0.021 0.000 0.968 518 R CB -0.178 30.131 30.300 0.016 0.000 0.861 518 R HN 0.334 nan 8.270 nan 0.000 0.440 519 K N 0.639 121.057 120.400 0.030 0.000 2.097 519 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 519 K C 1.955 178.585 176.600 0.050 0.000 1.049 519 K CA 1.359 57.669 56.287 0.038 0.000 0.933 519 K CB 0.007 32.523 32.500 0.027 0.000 0.717 519 K HN 0.120 nan 8.250 nan 0.000 0.442 520 K N 0.855 121.278 120.400 0.039 0.000 2.103 520 K HA -0.084 4.236 4.320 -0.000 0.000 0.204 520 K C 1.939 178.569 176.600 0.050 0.000 1.052 520 K CA 1.024 57.335 56.287 0.040 0.000 0.945 520 K CB 0.073 32.589 32.500 0.027 0.000 0.722 520 K HN 0.058 nan 8.250 nan 0.000 0.443 521 K N 0.786 121.214 120.400 0.047 0.000 2.097 521 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 521 K C 2.025 178.679 176.600 0.088 0.000 1.049 521 K CA 1.043 57.358 56.287 0.047 0.000 0.933 521 K CB -0.066 32.449 32.500 0.025 0.000 0.717 521 K HN 0.106 nan 8.250 nan 0.000 0.442 522 L N 0.503 121.803 121.223 0.128 0.000 2.072 522 L HA -0.144 4.196 4.340 -0.000 0.000 0.205 522 L C 2.296 179.341 176.870 0.292 0.000 1.079 522 L CA 0.975 55.973 54.840 0.263 0.000 0.752 522 L CB -0.329 41.864 42.059 0.224 0.000 0.906 522 L HN 0.131 nan 8.230 nan 0.000 0.436 523 I N -0.486 120.185 120.570 0.167 0.000 2.179 523 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 523 I C 2.582 178.763 176.117 0.107 0.000 1.088 523 I CA 1.073 62.452 61.300 0.131 0.000 1.357 523 I CB -0.257 37.790 38.000 0.078 0.000 1.051 523 I HN 0.237 nan 8.210 nan 0.000 0.409 524 E N -0.220 120.028 120.200 0.079 0.000 2.106 524 E HA -0.254 4.096 4.350 -0.000 0.000 0.192 524 E C 2.007 178.613 176.600 0.010 0.000 0.984 524 E CA 1.351 57.774 56.400 0.038 0.000 0.806 524 E CB -0.415 29.301 29.700 0.026 0.000 0.750 524 E HN 0.597 nan 8.360 nan 0.000 0.458 525 H N -1.081 117.929 119.070 -0.101 0.000 2.333 525 H HA -0.009 4.547 4.556 0.000 0.000 0.302 525 H C 1.623 176.742 175.328 -0.349 0.000 1.075 525 H CA 1.687 57.563 56.048 -0.287 0.000 1.348 525 H CB -0.074 29.400 29.762 -0.480 0.000 1.393 525 H HN 0.064 nan 8.280 nan 0.000 0.509 526 F N -1.190 118.833 119.950 0.122 0.000 2.446 526 F HA 0.177 4.704 4.527 -0.000 0.000 0.292 526 F C 2.388 178.196 175.800 0.013 0.000 1.096 526 F CA 0.610 58.651 58.000 0.069 0.000 1.438 526 F CB 0.278 39.344 39.000 0.109 0.000 1.107 526 F HN 0.452 nan 8.300 nan 0.000 0.546 527 G N 0.162 109.069 108.800 0.178 0.000 2.507 527 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.240 527 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.240 527 G C 0.446 175.400 174.900 0.091 0.000 1.119 527 G CA 0.612 45.767 45.100 0.093 0.000 0.664 527 G HN 0.723 nan 8.290 nan 0.000 0.516 528 S N -1.370 114.397 115.700 0.113 0.000 2.607 528 S HA 0.726 5.196 4.470 -0.000 0.000 0.273 528 S C 0.892 175.523 174.600 0.051 0.000 1.148 528 S CA -0.049 58.193 58.200 0.070 0.000 0.833 528 S CB 1.519 64.751 63.200 0.053 0.000 1.130 528 S HN 0.500 nan 8.310 nan 0.000 0.470 529 L N 0.983 122.218 121.223 0.021 0.000 2.046 529 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 529 L C 2.875 179.735 176.870 -0.017 0.000 1.077 529 L CA 2.063 56.897 54.840 -0.009 0.000 0.747 529 L CB -0.500 41.556 42.059 -0.006 0.000 0.896 529 L HN 0.979 nan 8.230 nan 0.000 0.432 530 E N 0.324 120.527 120.200 0.006 0.000 2.085 530 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 530 E C 1.903 178.510 176.600 0.012 0.000 0.994 530 E CA 1.765 58.170 56.400 0.008 0.000 0.801 530 E CB 0.024 29.736 29.700 0.020 0.000 0.743 530 E HN 0.428 nan 8.360 nan 0.000 0.453 531 N N -0.042 118.681 118.700 0.040 0.000 2.106 531 N HA -0.102 4.638 4.740 -0.000 0.000 0.188 531 N C 1.889 177.419 175.510 0.034 0.000 1.029 531 N CA 1.202 54.310 53.050 0.098 0.000 0.848 531 N CB -0.057 38.543 38.487 0.189 0.000 1.007 531 N HN 0.189 nan 8.380 nan 0.000 0.423 532 I N 0.353 120.838 120.570 -0.141 0.000 2.676 532 I HA -0.107 4.063 4.170 -0.000 0.000 0.259 532 I C 1.559 177.479 176.117 -0.329 0.000 1.194 532 I CA 0.748 61.701 61.300 -0.578 0.000 1.473 532 I CB 0.072 37.679 38.000 -0.655 0.000 1.096 532 I HN 0.154 nan 8.210 nan 0.000 0.443 533 R N -0.094 120.313 120.500 -0.155 0.000 2.236 533 R HA -0.035 4.305 4.340 -0.000 0.000 0.208 533 R C 2.112 178.376 176.300 -0.061 0.000 1.036 533 R CA 1.210 57.252 56.100 -0.097 0.000 1.001 533 R CB -0.067 30.199 30.300 -0.057 0.000 0.896 533 R HN 0.425 nan 8.270 nan 0.000 0.464 534 S N -0.535 115.143 115.700 -0.038 0.000 2.575 534 S HA 0.237 4.707 4.470 -0.000 0.000 0.215 534 S C 0.698 175.310 174.600 0.019 0.000 0.966 534 S CA -0.343 57.858 58.200 0.002 0.000 0.911 534 S CB 0.493 63.712 63.200 0.031 0.000 0.780 534 S HN 0.192 nan 8.310 nan 0.000 0.514 535 A N 2.252 125.060 122.820 -0.019 0.000 2.316 535 A HA 0.680 5.000 4.320 -0.000 0.000 0.284 535 A C 0.596 178.183 177.584 0.006 0.000 1.115 535 A CA -0.375 51.681 52.037 0.031 0.000 0.812 535 A CB 0.539 19.524 19.000 -0.023 0.000 1.064 535 A HN 0.635 nan 8.150 nan 0.000 0.489 536 S N 1.566 117.294 115.700 0.047 0.000 2.593 536 S HA 0.233 4.703 4.470 -0.000 0.000 0.269 536 S C 1.106 175.718 174.600 0.019 0.000 1.334 536 S CA -0.076 58.140 58.200 0.027 0.000 1.015 536 S CB 0.514 63.736 63.200 0.037 0.000 0.912 536 S HN 1.187 nan 8.310 nan 0.000 0.541 537 L N 1.409 122.635 121.223 0.005 0.000 1.997 537 L HA -0.169 4.171 4.340 -0.000 0.000 0.216 537 L C 2.430 179.309 176.870 0.015 0.000 1.074 537 L CA 2.147 56.988 54.840 0.002 0.000 0.763 537 L CB -1.182 40.877 42.059 -0.001 0.000 0.890 537 L HN 0.928 nan 8.230 nan 0.000 0.434 538 E N -0.684 119.529 120.200 0.020 0.000 2.085 538 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 538 E C 2.074 178.695 176.600 0.035 0.000 0.994 538 E CA 1.670 58.083 56.400 0.022 0.000 0.801 538 E CB -0.161 29.551 29.700 0.020 0.000 0.743 538 E HN 0.656 nan 8.360 nan 0.000 0.453 539 E N 0.474 120.712 120.200 0.063 0.000 2.051 539 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 539 E C 2.170 178.847 176.600 0.128 0.000 0.991 539 E CA 0.890 57.352 56.400 0.103 0.000 0.799 539 E CB -0.075 29.735 29.700 0.185 0.000 0.748 539 E HN 0.264 nan 8.360 nan 0.000 0.449 540 I N 1.155 121.814 120.570 0.149 0.000 2.179 540 I HA -0.282 3.888 4.170 -0.000 0.000 0.242 540 I C 2.573 178.727 176.117 0.062 0.000 1.088 540 I CA 0.989 62.374 61.300 0.143 0.000 1.357 540 I CB -0.365 37.646 38.000 0.019 0.000 1.051 540 I HN 0.093 nan 8.210 nan 0.000 0.409 541 A N 0.873 123.711 122.820 0.029 0.000 1.908 541 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 541 A C 2.408 179.988 177.584 -0.005 0.000 1.181 541 A CA 1.570 53.613 52.037 0.009 0.000 0.627 541 A CB -0.600 18.403 19.000 0.006 0.000 0.818 541 A HN 0.320 nan 8.150 nan 0.000 0.445 542 R N -0.748 119.743 120.500 -0.014 0.000 2.096 542 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 542 R C 2.004 178.262 176.300 -0.071 0.000 1.127 542 R CA 1.435 57.514 56.100 -0.036 0.000 0.968 542 R CB -0.542 29.735 30.300 -0.038 0.000 0.861 542 R HN 0.407 nan 8.270 nan 0.000 0.440 543 V N 1.869 121.713 119.914 -0.117 0.000 2.407 543 V HA -0.198 3.922 4.120 -0.000 0.000 0.248 543 V C 2.065 178.117 176.094 -0.071 0.000 1.055 543 V CA 1.937 64.130 62.300 -0.178 0.000 1.049 543 V CB -0.391 31.252 31.823 -0.300 0.000 0.662 543 V HN 0.436 nan 8.190 nan 0.000 0.455 544 I N -2.675 117.879 120.570 -0.027 0.000 4.018 544 I HA 0.562 4.732 4.170 -0.000 0.000 0.337 544 I C 1.345 177.458 176.117 -0.008 0.000 1.327 544 I CA 0.622 61.918 61.300 -0.007 0.000 1.100 544 I CB 0.119 38.125 38.000 0.011 0.000 1.025 544 I HN 0.294 nan 8.210 nan 0.000 0.396 545 G N 1.789 110.581 108.800 -0.013 0.000 2.160 545 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.251 545 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.251 545 G C 0.160 175.057 174.900 -0.005 0.000 1.008 545 G CA 0.448 45.543 45.100 -0.009 0.000 0.724 545 G HN 0.687 nan 8.290 nan 0.000 0.514 546 S N -1.493 114.205 115.700 -0.003 0.000 2.652 546 S HA 0.592 5.062 4.470 -0.000 0.000 0.273 546 S C 1.101 175.701 174.600 -0.000 0.000 1.172 546 S CA 0.722 58.921 58.200 -0.001 0.000 1.009 546 S CB 1.038 64.238 63.200 -0.000 0.000 1.094 546 S HN 0.387 nan 8.310 nan 0.000 0.471 547 T N 3.602 118.155 114.554 -0.001 0.000 2.904 547 T HA -0.031 4.319 4.350 -0.000 0.000 0.267 547 T C 1.705 176.403 174.700 -0.002 0.000 1.059 547 T CA 0.884 62.984 62.100 -0.001 0.000 1.137 547 T CB -0.105 68.763 68.868 -0.001 0.000 0.879 547 T HN 0.606 nan 8.240 nan 0.000 0.467 548 E N 1.141 121.340 120.200 -0.002 0.000 2.038 548 E HA -0.071 4.279 4.350 -0.000 0.000 0.195 548 E C 2.238 178.835 176.600 -0.003 0.000 1.000 548 E CA 1.021 57.419 56.400 -0.003 0.000 0.803 548 E CB -0.343 29.356 29.700 -0.002 0.000 0.750 548 E HN 0.516 nan 8.360 nan 0.000 0.448 549 I N 0.991 121.559 120.570 -0.002 0.000 2.315 549 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 549 I C 2.531 178.645 176.117 -0.005 0.000 1.117 549 I CA 0.911 62.209 61.300 -0.002 0.000 1.404 549 I CB -0.352 37.649 38.000 0.001 0.000 1.071 549 I HN -0.014 nan 8.210 nan 0.000 0.419 550 A N 0.946 123.764 122.820 -0.004 0.000 1.933 550 A HA -0.200 4.120 4.320 -0.000 0.000 0.218 550 A C 2.395 179.969 177.584 -0.016 0.000 1.175 550 A CA 1.417 53.449 52.037 -0.008 0.000 0.628 550 A CB -0.551 18.448 19.000 -0.002 0.000 0.814 550 A HN 0.315 nan 8.150 nan 0.000 0.444 551 R N -0.753 119.740 120.500 -0.012 0.000 2.081 551 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 551 R C 2.420 178.711 176.300 -0.016 0.000 1.131 551 R CA 1.536 57.628 56.100 -0.013 0.000 0.960 551 R CB -0.260 30.034 30.300 -0.009 0.000 0.856 551 R HN 0.494 nan 8.270 nan 0.000 0.436 552 R N 0.034 120.526 120.500 -0.014 0.000 2.090 552 R HA -0.041 4.299 4.340 -0.000 0.000 0.228 552 R C 2.287 178.575 176.300 -0.019 0.000 1.110 552 R CA 1.019 57.111 56.100 -0.014 0.000 0.973 552 R CB -0.291 30.003 30.300 -0.010 0.000 0.869 552 R HN 0.067 nan 8.270 nan 0.000 0.440 553 V N 1.502 121.402 119.914 -0.024 0.000 2.287 553 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 553 V C 2.179 178.245 176.094 -0.046 0.000 1.053 553 V CA 1.608 63.886 62.300 -0.036 0.000 1.027 553 V CB -0.398 31.398 31.823 -0.044 0.000 0.646 553 V HN 0.165 nan 8.190 nan 0.000 0.447 554 L N -0.103 121.094 121.223 -0.045 0.000 2.046 554 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 554 L C 2.195 179.045 176.870 -0.034 0.000 1.077 554 L CA 1.740 56.553 54.840 -0.046 0.000 0.747 554 L CB -1.235 40.800 42.059 -0.039 0.000 0.896 554 L HN 0.328 nan 8.230 nan 0.000 0.432 555 D N -0.189 120.196 120.400 -0.025 0.000 2.103 555 D HA -0.223 4.417 4.640 -0.000 0.000 0.190 555 D C 2.153 178.441 176.300 -0.020 0.000 0.997 555 D CA 2.038 56.026 54.000 -0.019 0.000 0.833 555 D CB -0.208 40.583 40.800 -0.015 0.000 0.961 555 D HN 0.488 nan 8.370 nan 0.000 0.447 556 I N -0.784 119.773 120.570 -0.022 0.000 2.761 556 I HA 0.009 4.179 4.170 -0.000 0.000 0.261 556 I C 0.961 177.064 176.117 -0.024 0.000 1.198 556 I CA 0.407 61.695 61.300 -0.019 0.000 1.482 556 I CB -0.182 37.809 38.000 -0.016 0.000 1.100 556 I HN -0.156 nan 8.210 nan 0.000 0.445 557 L N 0.000 121.203 121.223 -0.034 0.000 2.949 557 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 557 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 557 L CB 0.000 42.022 42.059 -0.062 0.000 0.961 557 L HN 0.000 nan 8.230 nan 0.000 0.502