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 3cgy_1_C DATA FIRST_RESID 337 DATA SEQUENCE ELHPVAPLLD NLISALNKVY QRKGVNISMD ISPEISFVGE QNDFVEVMGN DATA SEQUENCE VLDNACKYCL EFVEISARQT DDHLHIFVED DGPGIPXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXG LAVAREITEQ YAGQIIASDS LLGGARMEVV FGRQH 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 337 E HA 0.000 nan 4.350 nan 0.000 0.291 337 E C 0.000 176.427 176.600 -0.289 0.000 1.382 337 E CA 0.000 56.279 56.400 -0.201 0.000 0.976 337 E CB 0.000 29.608 29.700 -0.154 0.000 0.812 338 L N 2.377 123.433 121.223 -0.278 0.000 2.453 338 L HA 0.501 4.841 4.340 0.000 0.000 0.261 338 L C -0.174 176.432 176.870 -0.440 0.000 1.179 338 L CA -0.273 54.412 54.840 -0.258 0.000 0.813 338 L CB 0.591 42.567 42.059 -0.138 0.000 1.110 338 L HN 0.505 nan 8.230 nan 0.000 0.466 339 H N 0.167 119.193 119.070 -0.073 0.000 2.877 339 H HA 0.307 4.863 4.556 0.000 0.000 0.347 339 H C -2.503 172.782 175.328 -0.072 0.000 1.042 339 H CA -1.502 54.513 56.048 -0.054 0.000 1.276 339 H CB 1.747 31.490 29.762 -0.033 0.000 1.681 339 H HN 0.327 nan 8.280 nan 0.000 0.521 340 P HA -0.048 nan 4.420 nan 0.000 0.271 340 P C 0.702 177.987 177.300 -0.025 0.000 1.216 340 P CA -0.093 63.013 63.100 0.010 0.000 0.771 340 P CB 1.240 32.950 31.700 0.017 0.000 0.864 341 V N 3.619 123.493 119.914 -0.067 0.000 2.244 341 V HA -0.285 3.835 4.120 0.000 0.000 0.244 341 V C 2.330 178.432 176.094 0.013 0.000 1.042 341 V CA 2.621 64.853 62.300 -0.114 0.000 1.006 341 V CB -1.684 30.095 31.823 -0.073 0.000 0.641 341 V HN 0.644 nan 8.190 nan 0.000 0.446 342 A N 0.997 123.839 122.820 0.036 0.000 1.863 342 A HA -0.233 4.087 4.320 0.000 0.000 0.218 342 A C 0.621 178.235 177.584 0.050 0.000 1.233 342 A CA 2.701 54.769 52.037 0.053 0.000 0.655 342 A CB -2.283 16.743 19.000 0.043 0.000 0.839 342 A HN 0.515 nan 8.150 nan 0.000 0.454 343 P HA -0.171 nan 4.420 nan 0.000 0.219 343 P C 1.274 178.601 177.300 0.046 0.000 1.145 343 P CA 1.122 64.245 63.100 0.039 0.000 0.813 343 P CB -0.151 31.571 31.700 0.036 0.000 0.771 344 L N -2.121 119.134 121.223 0.053 0.000 2.044 344 L HA -0.118 4.223 4.340 0.000 0.000 0.205 344 L C 2.343 179.266 176.870 0.088 0.000 1.075 344 L CA 1.273 56.157 54.840 0.073 0.000 0.747 344 L CB -0.803 41.311 42.059 0.092 0.000 0.903 344 L HN -0.042 nan 8.230 nan 0.000 0.435 345 L N -0.970 120.314 121.223 0.102 0.000 2.179 345 L HA -0.120 4.220 4.340 0.000 0.000 0.208 345 L C 2.051 178.952 176.870 0.050 0.000 1.096 345 L CA 0.431 55.315 54.840 0.074 0.000 0.779 345 L CB -0.671 41.440 42.059 0.086 0.000 0.922 345 L HN 0.203 nan 8.230 nan 0.000 0.443 346 D N 0.500 120.930 120.400 0.050 0.000 2.244 346 D HA -0.262 4.378 4.640 0.000 0.000 0.197 346 D C 1.826 178.147 176.300 0.036 0.000 1.006 346 D CA 1.511 55.535 54.000 0.041 0.000 0.888 346 D CB -0.211 40.612 40.800 0.038 0.000 0.912 346 D HN 0.309 nan 8.370 nan 0.000 0.452 347 N N -0.533 118.188 118.700 0.034 0.000 2.333 347 N HA 0.023 4.763 4.740 0.000 0.000 0.178 347 N C 1.847 177.374 175.510 0.028 0.000 1.018 347 N CA 0.305 53.373 53.050 0.029 0.000 0.882 347 N CB 0.045 38.547 38.487 0.026 0.000 0.984 347 N HN 0.106 nan 8.380 nan 0.000 0.434 348 L N 0.131 121.370 121.223 0.027 0.000 2.044 348 L HA -0.042 4.298 4.340 0.000 0.000 0.205 348 L C 2.014 178.906 176.870 0.038 0.000 1.075 348 L CA 0.814 55.669 54.840 0.025 0.000 0.747 348 L CB -0.434 41.631 42.059 0.010 0.000 0.903 348 L HN 0.205 nan 8.230 nan 0.000 0.435 349 I N -0.576 120.018 120.570 0.039 0.000 2.208 349 I HA -0.330 3.841 4.170 0.000 0.000 0.245 349 I C 2.788 178.936 176.117 0.052 0.000 1.097 349 I CA 1.541 62.870 61.300 0.048 0.000 1.363 349 I CB -0.339 37.688 38.000 0.045 0.000 1.051 349 I HN 0.234 nan 8.210 nan 0.000 0.413 350 S N 0.228 115.954 115.700 0.042 0.000 2.447 350 S HA -0.040 4.430 4.470 0.000 0.000 0.233 350 S C 1.996 176.618 174.600 0.038 0.000 1.006 350 S CA 1.126 59.349 58.200 0.039 0.000 0.957 350 S CB -0.028 63.190 63.200 0.031 0.000 0.773 350 S HN 0.469 nan 8.310 nan 0.000 0.507 351 A N 1.198 124.042 122.820 0.040 0.000 1.887 351 A HA 0.295 4.615 4.320 0.000 0.000 0.212 351 A C 2.061 179.677 177.584 0.053 0.000 1.198 351 A CA 0.612 52.669 52.037 0.034 0.000 0.628 351 A CB -0.618 18.398 19.000 0.027 0.000 0.847 351 A HN 0.523 nan 8.150 nan 0.000 0.449 352 L N 0.194 121.473 121.223 0.094 0.000 2.083 352 L HA -0.202 4.138 4.340 0.000 0.000 0.209 352 L C 2.128 179.123 176.870 0.208 0.000 1.083 352 L CA 1.071 56.026 54.840 0.191 0.000 0.752 352 L CB -0.720 41.451 42.059 0.188 0.000 0.899 352 L HN 0.354 nan 8.230 nan 0.000 0.433 353 N N 0.447 119.222 118.700 0.125 0.000 2.205 353 N HA -0.167 4.573 4.740 0.000 0.000 0.186 353 N C 1.735 177.293 175.510 0.081 0.000 1.015 353 N CA 1.241 54.356 53.050 0.108 0.000 0.862 353 N CB -0.059 38.472 38.487 0.074 0.000 0.986 353 N HN 0.455 nan 8.380 nan 0.000 0.429 354 K N 0.258 120.685 120.400 0.045 0.000 2.044 354 K HA 0.076 4.397 4.320 0.000 0.000 0.204 354 K C 2.015 178.587 176.600 -0.047 0.000 1.049 354 K CA 0.480 56.770 56.287 0.004 0.000 0.945 354 K CB -0.218 32.278 32.500 -0.006 0.000 0.724 354 K HN -0.090 nan 8.250 nan 0.000 0.440 355 V N 0.869 120.724 119.914 -0.098 0.000 2.453 355 V HA -0.233 3.887 4.120 0.000 0.000 0.252 355 V C 0.985 176.777 176.094 -0.503 0.000 1.068 355 V CA 1.682 63.793 62.300 -0.314 0.000 1.070 355 V CB -0.488 31.084 31.823 -0.418 0.000 0.664 355 V HN 0.281 nan 8.190 nan 0.000 0.461 356 Y N -1.046 119.249 120.300 -0.008 0.000 2.734 356 Y HA 0.275 4.825 4.550 0.000 0.000 0.278 356 Y C 1.776 177.668 175.900 -0.013 0.000 1.108 356 Y CA -0.177 57.914 58.100 -0.014 0.000 1.211 356 Y CB -0.015 38.437 38.460 -0.014 0.000 1.182 356 Y HN 0.191 nan 8.280 nan 0.000 0.547 357 Q N 0.570 120.402 119.800 0.054 0.000 2.016 357 Q HA -0.160 4.180 4.340 0.000 0.000 0.200 357 Q C 2.010 178.028 176.000 0.030 0.000 0.978 357 Q CA 1.511 57.339 55.803 0.042 0.000 0.833 357 Q CB 0.209 28.956 28.738 0.015 0.000 0.895 357 Q HN 0.272 nan 8.270 nan 0.000 0.427 358 R N 0.872 121.378 120.500 0.010 0.000 2.112 358 R HA -0.219 4.121 4.340 0.000 0.000 0.242 358 R C 2.269 178.578 176.300 0.016 0.000 1.137 358 R CA 2.025 58.128 56.100 0.004 0.000 0.944 358 R CB -0.788 29.505 30.300 -0.011 0.000 0.857 358 R HN 0.370 nan 8.270 nan 0.000 0.435 359 K N -0.459 119.968 120.400 0.044 0.000 2.057 359 K HA -0.140 4.180 4.320 0.000 0.000 0.207 359 K C 0.873 177.479 176.600 0.010 0.000 1.049 359 K CA 1.901 58.212 56.287 0.040 0.000 0.931 359 K CB -0.040 32.520 32.500 0.099 0.000 0.714 359 K HN 0.413 nan 8.250 nan 0.000 0.440 360 G N 0.513 109.329 108.800 0.027 0.000 2.134 360 G HA2 -0.199 3.762 3.960 0.000 0.000 0.209 360 G HA3 -0.199 3.762 3.960 0.000 0.000 0.209 360 G C -0.090 174.797 174.900 -0.022 0.000 0.993 360 G CA 0.044 45.143 45.100 -0.001 0.000 0.669 360 G HN 0.484 nan 8.290 nan 0.000 0.519 361 V N -1.332 118.586 119.914 0.006 0.000 2.585 361 V HA 0.520 4.641 4.120 0.000 0.000 0.296 361 V C 0.117 176.241 176.094 0.050 0.000 1.035 361 V CA -0.773 61.518 62.300 -0.015 0.000 1.084 361 V CB 1.202 33.005 31.823 -0.034 0.000 0.953 361 V HN 0.252 nan 8.190 nan 0.000 0.483 362 N N 5.177 123.940 118.700 0.104 0.000 2.546 362 N HA 0.483 5.223 4.740 0.000 0.000 0.238 362 N C -0.637 174.988 175.510 0.192 0.000 0.984 362 N CA -0.196 52.973 53.050 0.197 0.000 0.935 362 N CB 1.639 40.355 38.487 0.380 0.000 1.122 362 N HN 0.727 nan 8.380 nan 0.000 0.510 363 I N 0.964 121.604 120.570 0.116 0.000 2.312 363 I HA 0.113 4.283 4.170 0.000 0.000 0.291 363 I C 0.575 176.735 176.117 0.072 0.000 1.031 363 I CA -0.142 61.211 61.300 0.088 0.000 1.293 363 I CB 0.965 39.004 38.000 0.065 0.000 1.403 363 I HN 0.221 nan 8.210 nan 0.000 0.484 364 S N 8.316 124.052 115.700 0.060 0.000 2.552 364 S HA 0.522 4.992 4.470 0.000 0.000 0.314 364 S C -0.602 174.019 174.600 0.035 0.000 1.099 364 S CA -0.786 57.436 58.200 0.036 0.000 1.070 364 S CB 1.083 64.287 63.200 0.007 0.000 0.998 364 S HN 0.614 nan 8.310 nan 0.000 0.474 365 M N 4.502 124.125 119.600 0.038 0.000 2.180 365 M HA 0.418 4.899 4.480 0.000 0.000 0.350 365 M C -1.515 174.808 176.300 0.039 0.000 1.125 365 M CA -0.238 55.089 55.300 0.045 0.000 1.031 365 M CB 1.095 33.726 32.600 0.051 0.000 1.623 365 M HN 0.635 nan 8.290 nan 0.000 0.451 366 D N 7.453 127.879 120.400 0.043 0.000 2.443 366 D HA 0.383 5.023 4.640 0.000 0.000 0.281 366 D C -1.316 175.014 176.300 0.050 0.000 1.210 366 D CA -0.182 53.839 54.000 0.035 0.000 0.875 366 D CB 0.231 41.042 40.800 0.019 0.000 1.125 366 D HN 0.709 nan 8.370 nan 0.000 0.503 367 I N -1.343 119.261 120.570 0.056 0.000 2.647 367 I HA 0.545 4.715 4.170 0.000 0.000 0.295 367 I C -0.159 175.990 176.117 0.052 0.000 1.078 367 I CA -0.884 60.456 61.300 0.067 0.000 1.048 367 I CB 2.174 40.229 38.000 0.091 0.000 1.239 367 I HN -0.076 nan 8.210 nan 0.000 0.421 368 S N 5.655 121.386 115.700 0.050 0.000 2.562 368 S HA 0.319 4.789 4.470 0.000 0.000 0.281 368 S C -1.053 173.569 174.600 0.038 0.000 1.333 368 S CA -1.072 57.152 58.200 0.039 0.000 1.052 368 S CB 0.696 63.918 63.200 0.036 0.000 0.884 368 S HN 0.716 nan 8.310 nan 0.000 0.506 369 P HA -0.142 nan 4.420 nan 0.000 0.218 369 P C 1.015 178.328 177.300 0.021 0.000 1.149 369 P CA 0.968 64.082 63.100 0.024 0.000 0.817 369 P CB 0.047 31.759 31.700 0.019 0.000 0.785 370 E N -0.268 119.946 120.200 0.023 0.000 2.393 370 E HA -0.100 4.250 4.350 0.000 0.000 0.201 370 E C 0.570 177.186 176.600 0.028 0.000 1.025 370 E CA 0.129 56.542 56.400 0.022 0.000 0.856 370 E CB -0.341 29.373 29.700 0.023 0.000 0.771 370 E HN 0.300 nan 8.360 nan 0.000 0.526 371 I N 1.562 122.152 120.570 0.034 0.000 2.371 371 I HA 0.040 4.210 4.170 0.000 0.000 0.290 371 I C -0.040 176.086 176.117 0.014 0.000 1.028 371 I CA -0.249 61.076 61.300 0.042 0.000 1.345 371 I CB 1.234 39.273 38.000 0.064 0.000 1.407 371 I HN 0.018 nan 8.210 nan 0.000 0.501 372 S N 5.853 121.559 115.700 0.009 0.000 2.685 372 S HA 0.651 5.122 4.470 0.000 0.000 0.282 372 S C -0.977 173.619 174.600 -0.006 0.000 1.159 372 S CA -0.836 57.353 58.200 -0.018 0.000 0.833 372 S CB 2.400 65.595 63.200 -0.009 0.000 1.151 372 S HN 0.407 nan 8.310 nan 0.000 0.485 373 F N 0.860 120.660 119.950 -0.250 0.000 2.551 373 F HA 0.740 5.267 4.527 0.000 0.000 0.316 373 F C -1.472 174.275 175.800 -0.088 0.000 1.089 373 F CA -1.030 56.786 58.000 -0.307 0.000 0.915 373 F CB 1.679 40.204 39.000 -0.791 0.000 1.186 373 F HN 0.458 nan 8.300 nan 0.000 0.456 374 V N 5.697 125.156 119.914 -0.758 0.000 2.334 374 V HA 0.885 5.005 4.120 0.000 0.000 0.281 374 V C 0.154 175.648 176.094 -1.000 0.000 1.016 374 V CA 0.224 62.156 62.300 -0.615 0.000 0.832 374 V CB 0.231 31.888 31.823 -0.277 0.000 0.999 374 V HN 1.211 nan 8.190 nan 0.000 0.439 375 G N 4.230 112.597 108.800 -0.722 0.000 2.343 375 G HA2 0.284 4.244 3.960 0.000 0.000 0.289 375 G HA3 0.284 4.244 3.960 0.000 0.000 0.289 375 G C -1.423 173.530 174.900 0.089 0.000 1.295 375 G CA -0.977 43.955 45.100 -0.280 0.000 0.869 375 G HN 0.471 nan 8.290 nan 0.000 0.522 376 E N 1.403 121.816 120.200 0.355 0.000 2.159 376 E HA 0.229 4.579 4.350 0.000 0.000 0.272 376 E C 1.793 178.585 176.600 0.320 0.000 1.138 376 E CA 0.291 56.859 56.400 0.280 0.000 0.915 376 E CB 1.069 30.929 29.700 0.267 0.000 1.028 376 E HN 0.639 nan 8.360 nan 0.000 0.423 377 Q N 3.409 123.261 119.800 0.086 0.000 2.062 377 Q HA -0.338 4.002 4.340 0.000 0.000 0.209 377 Q C 0.762 176.800 176.000 0.064 0.000 0.996 377 Q CA 1.670 57.449 55.803 -0.040 0.000 0.859 377 Q CB -0.317 28.224 28.738 -0.329 0.000 0.920 377 Q HN 0.326 nan 8.270 nan 0.000 0.415 378 N N 1.025 119.761 118.700 0.060 0.000 2.430 378 N HA -0.132 4.608 4.740 0.000 0.000 0.186 378 N C 0.841 176.392 175.510 0.069 0.000 1.032 378 N CA 1.448 54.531 53.050 0.055 0.000 0.893 378 N CB -0.219 38.300 38.487 0.053 0.000 0.957 378 N HN 0.422 nan 8.380 nan 0.000 0.442 379 D N -0.512 119.967 120.400 0.133 0.000 2.213 379 D HA -0.030 4.610 4.640 0.000 0.000 0.205 379 D C 1.593 177.891 176.300 -0.005 0.000 0.961 379 D CA 0.158 54.235 54.000 0.128 0.000 0.853 379 D CB -0.257 40.719 40.800 0.293 0.000 0.967 379 D HN 0.166 nan 8.370 nan 0.000 0.496 380 F N 2.035 121.807 119.950 -0.297 0.000 2.060 380 F HA -0.197 4.330 4.527 0.000 0.000 0.295 380 F C 2.308 177.914 175.800 -0.324 0.000 1.120 380 F CA 1.311 58.911 58.000 -0.667 0.000 1.205 380 F CB -0.600 37.731 39.000 -1.115 0.000 0.986 380 F HN -0.125 nan 8.300 nan 0.000 0.470 381 V N -0.710 119.129 119.914 -0.125 0.000 2.324 381 V HA -0.334 3.786 4.120 0.000 0.000 0.250 381 V C 2.165 178.163 176.094 -0.159 0.000 1.060 381 V CA 2.320 64.540 62.300 -0.132 0.000 1.042 381 V CB -1.479 30.333 31.823 -0.018 0.000 0.650 381 V HN 0.565 nan 8.190 nan 0.000 0.450 382 E N 0.534 120.671 120.200 -0.105 0.000 2.031 382 E HA -0.175 4.175 4.350 0.000 0.000 0.193 382 E C 2.154 178.684 176.600 -0.118 0.000 0.994 382 E CA 2.043 58.397 56.400 -0.077 0.000 0.800 382 E CB -0.222 29.461 29.700 -0.028 0.000 0.752 382 E HN 0.443 nan 8.360 nan 0.000 0.447 383 V N 0.900 120.725 119.914 -0.148 0.000 2.287 383 V HA -0.311 3.809 4.120 0.000 0.000 0.248 383 V C 2.469 178.434 176.094 -0.216 0.000 1.053 383 V CA 1.792 63.998 62.300 -0.156 0.000 1.027 383 V CB -0.432 31.338 31.823 -0.088 0.000 0.646 383 V HN 0.433 nan 8.190 nan 0.000 0.447 384 M N 0.171 119.558 119.600 -0.356 0.000 2.099 384 M HA -0.043 4.437 4.480 0.000 0.000 0.262 384 M C 2.374 178.567 176.300 -0.178 0.000 1.067 384 M CA 1.979 57.084 55.300 -0.324 0.000 1.124 384 M CB -2.137 30.174 32.600 -0.482 0.000 1.353 384 M HN 0.401 nan 8.290 nan 0.000 0.410 385 G N 0.525 109.236 108.800 -0.149 0.000 2.599 385 G HA2 -0.367 3.593 3.960 0.000 0.000 0.219 385 G HA3 -0.367 3.593 3.960 0.000 0.000 0.219 385 G C 1.453 176.324 174.900 -0.049 0.000 1.193 385 G CA 1.857 46.913 45.100 -0.073 0.000 0.778 385 G HN 0.526 nan 8.290 nan 0.000 0.589 386 N N -0.085 118.580 118.700 -0.058 0.000 2.205 386 N HA -0.091 4.649 4.740 0.000 0.000 0.186 386 N C 2.051 177.535 175.510 -0.043 0.000 1.015 386 N CA 1.490 54.517 53.050 -0.038 0.000 0.862 386 N CB -0.200 38.259 38.487 -0.047 0.000 0.986 386 N HN 0.199 nan 8.380 nan 0.000 0.429 387 V N 0.293 120.163 119.914 -0.074 0.000 2.591 387 V HA -0.043 4.077 4.120 0.000 0.000 0.249 387 V C 2.199 178.263 176.094 -0.050 0.000 1.053 387 V CA 0.892 63.148 62.300 -0.074 0.000 1.068 387 V CB -0.307 31.451 31.823 -0.108 0.000 0.689 387 V HN 0.315 nan 8.190 nan 0.000 0.462 388 L N -0.287 120.908 121.223 -0.046 0.000 2.034 388 L HA -0.102 4.238 4.340 0.000 0.000 0.203 388 L C 2.532 179.388 176.870 -0.023 0.000 1.074 388 L CA 1.833 56.656 54.840 -0.029 0.000 0.748 388 L CB -0.807 41.239 42.059 -0.021 0.000 0.905 388 L HN 0.347 nan 8.230 nan 0.000 0.439 389 D N 0.533 120.936 120.400 0.004 0.000 2.191 389 D HA -0.295 4.345 4.640 0.000 0.000 0.195 389 D C 1.794 178.098 176.300 0.006 0.000 1.003 389 D CA 1.604 55.624 54.000 0.035 0.000 0.867 389 D CB -0.079 40.777 40.800 0.093 0.000 0.926 389 D HN 0.227 nan 8.370 nan 0.000 0.450 390 N N 0.456 119.177 118.700 0.034 0.000 2.142 390 N HA -0.099 4.641 4.740 0.000 0.000 0.186 390 N C 1.757 177.345 175.510 0.129 0.000 1.023 390 N CA 1.673 54.787 53.050 0.106 0.000 0.852 390 N CB -0.442 38.074 38.487 0.049 0.000 0.998 390 N HN 0.232 nan 8.380 nan 0.000 0.424 391 A N 0.276 123.111 122.820 0.026 0.000 1.902 391 A HA -0.139 4.181 4.320 0.000 0.000 0.217 391 A C 2.794 180.349 177.584 -0.049 0.000 1.181 391 A CA 1.478 53.523 52.037 0.015 0.000 0.623 391 A CB -1.190 17.804 19.000 -0.010 0.000 0.818 391 A HN 0.520 nan 8.150 nan 0.000 0.443 392 C N -0.613 118.572 119.300 -0.191 0.000 2.411 392 C HA -0.094 4.367 4.460 0.000 0.000 0.279 392 C C 2.745 177.426 174.990 -0.515 0.000 1.288 392 C CA 1.381 60.115 59.018 -0.474 0.000 1.764 392 C CB -1.040 26.136 27.740 -0.941 0.000 1.974 392 C HN 0.606 nan 8.230 nan 0.000 0.498 393 K N -0.616 119.588 120.400 -0.327 0.000 2.031 393 K HA -0.077 4.243 4.320 0.000 0.000 0.205 393 K C 1.468 177.870 176.600 -0.331 0.000 1.049 393 K CA 1.462 57.574 56.287 -0.292 0.000 0.939 393 K CB -0.256 32.097 32.500 -0.245 0.000 0.717 393 K HN 0.542 nan 8.250 nan 0.000 0.438 394 Y N 0.508 120.749 120.300 -0.098 0.000 2.490 394 Y HA 0.007 4.557 4.550 0.000 0.000 0.281 394 Y C 1.424 177.285 175.900 -0.065 0.000 1.174 394 Y CA -0.713 57.348 58.100 -0.064 0.000 1.295 394 Y CB -0.547 37.885 38.460 -0.046 0.000 1.062 394 Y HN 0.172 nan 8.280 nan 0.000 0.522 395 C N -1.516 117.793 119.300 0.015 0.000 2.403 395 C HA 0.426 4.886 4.460 0.000 0.000 0.361 395 C C 1.674 176.630 174.990 -0.056 0.000 1.274 395 C CA -1.019 57.994 59.018 -0.009 0.000 2.433 395 C CB 0.480 28.206 27.740 -0.024 0.000 2.323 395 C HN 0.400 nan 8.230 nan 0.000 0.614 396 L N 0.540 121.724 121.223 -0.065 0.000 2.187 396 L HA 0.301 4.641 4.340 0.000 0.000 0.197 396 L C 2.326 179.096 176.870 -0.167 0.000 1.090 396 L CA 1.875 56.654 54.840 -0.101 0.000 0.781 396 L CB -0.633 41.370 42.059 -0.093 0.000 0.956 396 L HN 0.938 nan 8.230 nan 0.000 0.463 397 E N -2.844 117.197 120.200 -0.265 0.000 2.550 397 E HA 0.157 4.507 4.350 0.000 0.000 0.206 397 E C -0.352 176.016 176.600 -0.386 0.000 0.845 397 E CA -0.084 56.056 56.400 -0.433 0.000 1.461 397 E CB 0.641 29.872 29.700 -0.781 0.000 1.452 397 E HN 0.134 nan 8.360 nan 0.000 0.780 398 F N 1.840 121.787 119.950 -0.006 0.000 2.427 398 F HA 0.438 4.965 4.527 0.000 0.000 0.346 398 F C -0.199 175.597 175.800 -0.006 0.000 1.120 398 F CA -1.132 56.866 58.000 -0.004 0.000 1.033 398 F CB 1.831 40.832 39.000 0.001 0.000 1.126 398 F HN -0.286 nan 8.300 nan 0.000 0.462 399 V N 2.715 122.755 119.914 0.210 0.000 2.443 399 V HA 0.323 4.443 4.120 0.000 0.000 0.293 399 V C -0.743 175.406 176.094 0.092 0.000 1.021 399 V CA -0.605 61.760 62.300 0.108 0.000 0.848 399 V CB 1.616 33.469 31.823 0.050 0.000 0.998 399 V HN 0.631 nan 8.190 nan 0.000 0.424 400 E N 4.510 124.753 120.200 0.072 0.000 2.183 400 E HA 0.711 5.062 4.350 0.000 0.000 0.271 400 E C -1.178 175.460 176.600 0.064 0.000 0.919 400 E CA -0.309 56.121 56.400 0.049 0.000 0.781 400 E CB 1.545 31.259 29.700 0.023 0.000 1.140 400 E HN 0.595 nan 8.360 nan 0.000 0.402 401 I N 2.734 123.344 120.570 0.067 0.000 2.569 401 I HA 0.562 4.732 4.170 0.000 0.000 0.296 401 I C -0.341 175.845 176.117 0.115 0.000 1.028 401 I CA -0.712 60.645 61.300 0.094 0.000 1.082 401 I CB 1.948 39.994 38.000 0.077 0.000 1.264 401 I HN 0.609 nan 8.210 nan 0.000 0.429 402 S N 3.447 119.259 115.700 0.187 0.000 2.625 402 S HA 0.976 5.446 4.470 0.000 0.000 0.271 402 S C -1.048 173.762 174.600 0.350 0.000 1.161 402 S CA -0.759 57.571 58.200 0.216 0.000 0.820 402 S CB 2.331 65.626 63.200 0.158 0.000 1.137 402 S HN 0.984 nan 8.310 nan 0.000 0.470 403 A N 0.577 123.591 122.820 0.324 0.000 2.606 403 A HA 0.952 5.272 4.320 0.000 0.000 0.293 403 A C -1.463 176.312 177.584 0.319 0.000 1.082 403 A CA -0.909 51.340 52.037 0.355 0.000 0.685 403 A CB 1.482 20.614 19.000 0.221 0.000 1.284 403 A HN 0.713 nan 8.150 nan 0.000 0.408 404 R N 0.209 120.919 120.500 0.351 0.000 2.707 404 R HA 0.599 4.939 4.340 0.000 0.000 0.272 404 R C -1.294 175.165 176.300 0.265 0.000 1.011 404 R CA -0.496 55.758 56.100 0.256 0.000 0.893 404 R CB 1.749 32.185 30.300 0.226 0.000 1.233 404 R HN 0.893 nan 8.270 nan 0.000 0.464 405 Q N 0.001 119.919 119.800 0.196 0.000 2.399 405 Q HA 0.659 4.999 4.340 0.000 0.000 0.276 405 Q C -0.824 175.290 176.000 0.189 0.000 1.098 405 Q CA -0.754 55.178 55.803 0.214 0.000 0.827 405 Q CB 2.968 31.793 28.738 0.146 0.000 1.386 405 Q HN 0.703 nan 8.270 nan 0.000 0.443 406 T N -1.570 113.114 114.554 0.216 0.000 3.348 406 T HA 0.100 4.450 4.350 0.000 0.000 0.328 406 T C 0.481 175.253 174.700 0.119 0.000 0.913 406 T CA -0.551 61.650 62.100 0.169 0.000 1.043 406 T CB 0.564 69.572 68.868 0.234 0.000 1.021 406 T HN 0.819 nan 8.240 nan 0.000 0.461 407 D N 2.643 123.080 120.400 0.062 0.000 5.591 407 D HA -0.407 4.233 4.640 0.000 0.000 0.357 407 D C 0.841 177.150 176.300 0.015 0.000 1.674 407 D CA 2.488 56.497 54.000 0.015 0.000 1.017 407 D CB -0.654 40.119 40.800 -0.044 0.000 0.725 407 D HN 0.557 nan 8.370 nan 0.000 0.843 408 D N 0.568 120.946 120.400 -0.037 0.000 2.149 408 D HA -0.007 4.633 4.640 0.000 0.000 0.206 408 D C 0.372 176.596 176.300 -0.127 0.000 0.967 408 D CA 0.707 54.620 54.000 -0.146 0.000 0.848 408 D CB 0.025 40.623 40.800 -0.338 0.000 0.998 408 D HN 0.508 nan 8.370 nan 0.000 0.474 409 H N -0.913 118.246 119.070 0.149 0.000 2.472 409 H HA 0.441 4.997 4.556 0.000 0.000 0.338 409 H C -0.729 174.715 175.328 0.194 0.000 1.133 409 H CA -1.039 55.096 56.048 0.144 0.000 1.216 409 H CB 2.029 31.841 29.762 0.083 0.000 1.497 409 H HN -0.056 nan 8.280 nan 0.000 0.500 410 L N 3.682 125.098 121.223 0.321 0.000 2.313 410 L HA 0.265 4.605 4.340 0.000 0.000 0.283 410 L C -1.028 175.940 176.870 0.164 0.000 1.013 410 L CA -0.391 54.629 54.840 0.299 0.000 0.816 410 L CB 0.584 42.838 42.059 0.324 0.000 1.236 410 L HN 0.698 nan 8.230 nan 0.000 0.419 411 H N 6.767 125.914 119.070 0.129 0.000 2.551 411 H HA 0.444 5.000 4.556 0.000 0.000 0.321 411 H C -0.804 174.369 175.328 -0.258 0.000 1.028 411 H CA -0.726 55.257 56.048 -0.108 0.000 1.215 411 H CB 1.772 31.498 29.762 -0.060 0.000 1.414 411 H HN 0.392 nan 8.280 nan 0.000 0.480 412 I N 4.773 125.168 120.570 -0.291 0.000 2.362 412 I HA 0.180 4.350 4.170 0.000 0.000 0.289 412 I C -0.402 175.432 176.117 -0.472 0.000 0.994 412 I CA -0.653 60.525 61.300 -0.204 0.000 1.158 412 I CB 0.642 38.648 38.000 0.010 0.000 1.315 412 I HN 0.379 nan 8.210 nan 0.000 0.451 413 F N 5.773 125.778 119.950 0.091 0.000 2.388 413 F HA 0.462 4.989 4.527 0.000 0.000 0.358 413 F C 0.271 176.091 175.800 0.032 0.000 1.122 413 F CA -0.890 57.143 58.000 0.055 0.000 1.056 413 F CB 1.513 40.544 39.000 0.052 0.000 1.155 413 F HN 0.011 nan 8.300 nan 0.000 0.461 414 V N 3.623 123.622 119.914 0.142 0.000 2.384 414 V HA 0.398 4.518 4.120 0.000 0.000 0.287 414 V C -0.300 175.846 176.094 0.086 0.000 1.020 414 V CA -0.770 61.582 62.300 0.086 0.000 0.850 414 V CB 1.392 33.228 31.823 0.022 0.000 0.987 414 V HN 0.720 nan 8.190 nan 0.000 0.436 415 E N 3.103 123.353 120.200 0.082 0.000 2.277 415 E HA 0.658 5.008 4.350 0.000 0.000 0.266 415 E C -1.475 175.162 176.600 0.062 0.000 0.901 415 E CA -0.787 55.654 56.400 0.068 0.000 0.782 415 E CB 2.642 32.381 29.700 0.065 0.000 1.228 415 E HN 0.930 nan 8.360 nan 0.000 0.424 416 D N -0.860 119.575 120.400 0.058 0.000 2.552 416 D HA 0.192 4.832 4.640 0.000 0.000 0.239 416 D C -0.369 175.976 176.300 0.075 0.000 1.139 416 D CA -0.712 53.330 54.000 0.069 0.000 0.914 416 D CB 0.995 41.825 40.800 0.052 0.000 1.461 416 D HN 0.365 nan 8.370 nan 0.000 0.462 417 D N -0.642 119.812 120.400 0.090 0.000 2.360 417 D HA 0.186 4.826 4.640 0.000 0.000 0.210 417 D C 1.306 177.634 176.300 0.046 0.000 1.047 417 D CA -0.118 53.933 54.000 0.086 0.000 0.854 417 D CB -0.205 40.680 40.800 0.141 0.000 0.936 417 D HN 0.510 nan 8.370 nan 0.000 0.514 418 G N 1.251 110.073 108.800 0.036 0.000 2.518 418 G HA2 0.146 4.106 3.960 0.000 0.000 0.284 418 G HA3 0.146 4.106 3.960 0.000 0.000 0.284 418 G C -1.448 173.474 174.900 0.038 0.000 1.362 418 G CA -0.606 44.511 45.100 0.029 0.000 1.065 418 G HN 0.013 nan 8.290 nan 0.000 0.561 419 P HA 0.109 nan 4.420 nan 0.000 0.203 419 P C 0.750 178.072 177.300 0.037 0.000 0.967 419 P CA 2.157 65.281 63.100 0.040 0.000 0.946 419 P CB -0.276 31.456 31.700 0.053 0.000 0.690 420 G N -2.881 105.943 108.800 0.040 0.000 2.402 420 G HA2 0.078 4.038 3.960 0.000 0.000 0.666 420 G HA3 0.078 4.038 3.960 0.000 0.000 0.666 420 G C -0.989 173.909 174.900 -0.003 0.000 1.402 420 G CA -0.961 44.148 45.100 0.015 0.000 0.920 420 G HN 0.183 nan 8.290 nan 0.000 0.651 421 I N 1.683 122.238 120.570 -0.024 0.000 3.221 421 I HA -0.034 4.136 4.170 0.000 0.000 0.337 421 I C -0.326 175.781 176.117 -0.017 0.000 1.175 421 I CA -0.192 61.089 61.300 -0.032 0.000 1.488 421 I CB -0.918 37.063 38.000 -0.031 0.000 1.280 421 I HN 0.612 nan 8.210 nan 0.000 0.533 447 L N 0.126 121.329 121.223 -0.033 0.000 3.595 447 L HA 0.225 4.565 4.340 0.000 0.000 0.425 447 L C 0.854 177.694 176.870 -0.050 0.000 1.139 447 L CA 1.067 55.875 54.840 -0.053 0.000 0.733 447 L CB -0.474 41.537 42.059 -0.079 0.000 1.061 447 L HN 1.577 nan 8.230 nan 0.000 0.766 448 A N 2.192 124.984 122.820 -0.047 0.000 1.475 448 A HA 0.138 4.458 4.320 0.000 0.000 0.201 448 A C 1.313 178.874 177.584 -0.037 0.000 1.981 448 A CA 0.414 52.427 52.037 -0.039 0.000 1.612 448 A CB -0.544 18.441 19.000 -0.025 0.000 1.532 448 A HN 0.471 nan 8.150 nan 0.000 0.294 449 V N 1.406 121.302 119.914 -0.031 0.000 2.287 449 V HA -0.231 3.889 4.120 0.000 0.000 0.248 449 V C 3.015 179.083 176.094 -0.042 0.000 1.053 449 V CA 2.772 65.057 62.300 -0.025 0.000 1.027 449 V CB -1.194 30.618 31.823 -0.019 0.000 0.646 449 V HN 0.721 nan 8.190 nan 0.000 0.447 450 A N -0.295 122.486 122.820 -0.066 0.000 1.873 450 A HA -0.197 4.123 4.320 0.000 0.000 0.215 450 A C 2.359 179.868 177.584 -0.125 0.000 1.186 450 A CA 1.639 53.612 52.037 -0.106 0.000 0.616 450 A CB -0.520 18.407 19.000 -0.123 0.000 0.823 450 A HN 0.482 nan 8.150 nan 0.000 0.442 451 R N -0.626 119.813 120.500 -0.102 0.000 2.193 451 R HA -0.094 4.246 4.340 0.000 0.000 0.229 451 R C 1.883 178.140 176.300 -0.072 0.000 1.110 451 R CA 1.147 57.187 56.100 -0.100 0.000 0.988 451 R CB -0.094 30.159 30.300 -0.077 0.000 0.871 451 R HN 0.513 nan 8.270 nan 0.000 0.458 452 E N 0.746 120.918 120.200 -0.048 0.000 2.014 452 E HA -0.069 4.281 4.350 0.000 0.000 0.190 452 E C 2.083 178.686 176.600 0.005 0.000 0.980 452 E CA 0.826 57.216 56.400 -0.015 0.000 0.807 452 E CB -0.208 29.491 29.700 -0.002 0.000 0.770 452 E HN 0.235 nan 8.360 nan 0.000 0.451 453 I N 1.095 121.672 120.570 0.011 0.000 2.194 453 I HA -0.313 3.857 4.170 0.000 0.000 0.246 453 I C 2.652 178.801 176.117 0.054 0.000 1.093 453 I CA 1.615 62.956 61.300 0.069 0.000 1.355 453 I CB -0.588 37.446 38.000 0.056 0.000 1.046 453 I HN 0.201 nan 8.210 nan 0.000 0.413 454 T N 0.041 114.524 114.554 -0.119 0.000 2.699 454 T HA -0.297 4.053 4.350 0.000 0.000 0.268 454 T C 1.838 176.497 174.700 -0.068 0.000 1.036 454 T CA 2.170 64.105 62.100 -0.275 0.000 1.147 454 T CB -0.247 68.377 68.868 -0.407 0.000 0.862 454 T HN 0.457 nan 8.240 nan 0.000 0.446 455 E N -0.086 120.100 120.200 -0.022 0.000 2.118 455 E HA -0.195 4.155 4.350 0.000 0.000 0.195 455 E C 2.212 178.868 176.600 0.092 0.000 0.992 455 E CA 1.222 57.635 56.400 0.021 0.000 0.804 455 E CB -0.135 29.568 29.700 0.005 0.000 0.741 455 E HN 0.657 nan 8.360 nan 0.000 0.458 456 Q N -1.044 118.848 119.800 0.152 0.000 2.364 456 Q HA -0.146 4.194 4.340 0.000 0.000 0.209 456 Q C 0.546 176.662 176.000 0.194 0.000 0.977 456 Q CA 0.831 56.734 55.803 0.167 0.000 0.885 456 Q CB 0.101 28.956 28.738 0.195 0.000 0.941 456 Q HN 0.404 nan 8.270 nan 0.000 0.464 457 Y N -0.902 119.461 120.300 0.105 0.000 2.607 457 Y HA 0.382 4.932 4.550 0.000 0.000 0.266 457 Y C 0.560 176.537 175.900 0.128 0.000 1.178 457 Y CA -0.186 58.013 58.100 0.165 0.000 1.226 457 Y CB 0.420 39.078 38.460 0.330 0.000 1.144 457 Y HN 0.023 nan 8.280 nan 0.000 0.528 458 A N -0.029 122.909 122.820 0.196 0.000 2.791 458 A HA -0.072 4.248 4.320 0.000 0.000 0.292 458 A C 0.896 178.557 177.584 0.129 0.000 1.487 458 A CA 0.937 53.057 52.037 0.139 0.000 0.760 458 A CB -1.655 17.432 19.000 0.146 0.000 1.031 458 A HN 0.592 nan 8.150 nan 0.000 0.503 459 G N -1.584 107.245 108.800 0.048 0.000 3.140 459 G HA2 0.845 4.805 3.960 0.000 0.000 0.271 459 G HA3 0.845 4.805 3.960 0.000 0.000 0.271 459 G C -0.701 174.107 174.900 -0.153 0.000 1.370 459 G CA 0.119 45.168 45.100 -0.085 0.000 1.014 459 G HN 1.524 nan 8.290 nan 0.000 0.541 460 Q N -1.677 117.986 119.800 -0.228 0.000 2.575 460 Q HA 0.627 4.967 4.340 0.000 0.000 0.290 460 Q C -1.759 174.103 176.000 -0.231 0.000 0.963 460 Q CA -0.910 54.776 55.803 -0.195 0.000 0.783 460 Q CB 1.895 30.552 28.738 -0.135 0.000 1.467 460 Q HN 0.452 nan 8.270 nan 0.000 0.402 461 I N 1.794 122.251 120.570 -0.188 0.000 2.404 461 I HA 0.518 4.688 4.170 0.000 0.000 0.293 461 I C -0.616 175.428 176.117 -0.121 0.000 0.992 461 I CA -0.895 60.297 61.300 -0.178 0.000 1.149 461 I CB 1.399 39.293 38.000 -0.176 0.000 1.315 461 I HN 0.513 nan 8.210 nan 0.000 0.446 462 I N 4.724 125.233 120.570 -0.101 0.000 2.740 462 I HA 0.741 4.912 4.170 0.000 0.000 0.303 462 I C -0.249 175.846 176.117 -0.037 0.000 1.044 462 I CA -0.678 60.588 61.300 -0.057 0.000 1.064 462 I CB 2.190 40.173 38.000 -0.029 0.000 1.249 462 I HN 0.594 nan 8.210 nan 0.000 0.433 463 A N 3.427 126.230 122.820 -0.029 0.000 2.386 463 A HA 0.939 5.259 4.320 0.000 0.000 0.311 463 A C -0.498 177.082 177.584 -0.007 0.000 1.068 463 A CA -0.306 51.716 52.037 -0.024 0.000 0.743 463 A CB 1.591 20.561 19.000 -0.051 0.000 1.258 463 A HN 0.815 nan 8.150 nan 0.000 0.429 464 S N 0.716 116.419 115.700 0.004 0.000 2.724 464 S HA 0.628 5.098 4.470 0.000 0.000 0.278 464 S C -1.550 173.055 174.600 0.009 0.000 1.190 464 S CA -0.919 57.286 58.200 0.009 0.000 0.860 464 S CB 0.704 63.918 63.200 0.023 0.000 1.206 464 S HN 0.548 nan 8.310 nan 0.000 0.507 465 D N 1.536 121.941 120.400 0.009 0.000 2.348 465 D HA 0.627 5.267 4.640 0.000 0.000 0.249 465 D C 0.034 176.342 176.300 0.013 0.000 1.110 465 D CA -0.091 53.914 54.000 0.009 0.000 0.967 465 D CB 1.551 42.354 40.800 0.005 0.000 1.139 465 D HN 0.697 nan 8.370 nan 0.000 0.466 466 S N -0.419 115.290 115.700 0.014 0.000 2.632 466 S HA 0.358 4.828 4.470 0.000 0.000 0.289 466 S C 0.901 175.508 174.600 0.011 0.000 1.115 466 S CA -0.839 57.370 58.200 0.014 0.000 0.889 466 S CB 1.092 64.307 63.200 0.025 0.000 1.116 466 S HN 0.383 nan 8.310 nan 0.000 0.486 467 L N 1.193 122.418 121.223 0.004 0.000 2.141 467 L HA -0.012 4.328 4.340 0.000 0.000 0.209 467 L C 2.117 178.998 176.870 0.019 0.000 1.094 467 L CA 0.905 55.748 54.840 0.004 0.000 0.763 467 L CB -0.651 41.404 42.059 -0.008 0.000 0.908 467 L HN 0.697 nan 8.230 nan 0.000 0.437 468 L N -0.327 120.913 121.223 0.029 0.000 2.261 468 L HA -0.152 4.188 4.340 0.000 0.000 0.216 468 L C 1.812 178.716 176.870 0.057 0.000 1.114 468 L CA 1.144 56.019 54.840 0.057 0.000 0.777 468 L CB -0.772 41.334 42.059 0.078 0.000 0.910 468 L HN 0.596 nan 8.230 nan 0.000 0.440 469 G N -1.373 107.450 108.800 0.038 0.000 2.259 469 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 469 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 469 G C 0.646 175.564 174.900 0.031 0.000 1.001 469 G CA -0.095 45.025 45.100 0.033 0.000 0.627 469 G HN 0.509 nan 8.290 nan 0.000 0.501 470 G N 0.535 109.358 108.800 0.038 0.000 2.735 470 G HA2 0.714 4.674 3.960 0.000 0.000 0.192 470 G HA3 0.714 4.674 3.960 0.000 0.000 0.192 470 G C 0.523 175.436 174.900 0.022 0.000 1.547 470 G CA 0.738 45.859 45.100 0.035 0.000 1.080 470 G HN 1.594 nan 8.290 nan 0.000 0.569 471 A N -1.018 121.812 122.820 0.015 0.000 2.320 471 A HA 0.741 5.061 4.320 0.000 0.000 0.334 471 A C 0.069 177.662 177.584 0.016 0.000 1.147 471 A CA -0.653 51.384 52.037 -0.001 0.000 0.820 471 A CB 1.107 20.084 19.000 -0.037 0.000 1.218 471 A HN 0.461 nan 8.150 nan 0.000 0.482 472 R N 2.754 123.268 120.500 0.023 0.000 2.310 472 R HA 0.371 4.711 4.340 0.000 0.000 0.316 472 R C -1.308 175.027 176.300 0.059 0.000 1.004 472 R CA -0.538 55.597 56.100 0.059 0.000 0.900 472 R CB 0.538 30.880 30.300 0.070 0.000 1.152 472 R HN 0.709 nan 8.270 nan 0.000 0.513 473 M N 3.057 122.684 119.600 0.046 0.000 2.113 473 M HA 0.241 4.721 4.480 0.000 0.000 0.352 473 M C -0.129 176.177 176.300 0.009 0.000 1.170 473 M CA -0.231 55.071 55.300 0.003 0.000 1.053 473 M CB 1.097 33.672 32.600 -0.042 0.000 1.601 473 M HN 0.443 nan 8.290 nan 0.000 0.459 474 E N 3.333 123.518 120.200 -0.025 0.000 2.081 474 E HA 0.458 4.808 4.350 0.000 0.000 0.276 474 E C -1.394 175.070 176.600 -0.228 0.000 0.950 474 E CA -0.455 55.855 56.400 -0.150 0.000 0.776 474 E CB 1.116 30.813 29.700 -0.004 0.000 1.094 474 E HN 0.459 nan 8.360 nan 0.000 0.402 475 V N 5.532 125.266 119.914 -0.300 0.000 2.333 475 V HA 0.223 4.343 4.120 0.000 0.000 0.274 475 V C -0.112 175.794 176.094 -0.315 0.000 1.028 475 V CA -0.774 61.350 62.300 -0.294 0.000 0.851 475 V CB 1.196 32.881 31.823 -0.230 0.000 1.000 475 V HN 0.461 nan 8.190 nan 0.000 0.456 476 V N 5.776 125.457 119.914 -0.387 0.000 2.394 476 V HA 0.485 4.605 4.120 0.000 0.000 0.282 476 V C -0.467 175.428 176.094 -0.331 0.000 1.031 476 V CA -0.389 61.674 62.300 -0.395 0.000 0.881 476 V CB 1.182 32.712 31.823 -0.489 0.000 0.982 476 V HN 0.638 nan 8.190 nan 0.000 0.451 477 F N 2.924 122.839 119.950 -0.058 0.000 2.411 477 F HA 0.718 5.245 4.527 -0.000 0.000 0.352 477 F C 0.978 176.953 175.800 0.291 0.000 1.123 477 F CA -0.166 57.910 58.000 0.128 0.000 1.044 477 F CB 1.708 40.839 39.000 0.219 0.000 1.135 477 F HN 0.619 nan 8.300 nan 0.000 0.461 478 G N 1.293 110.397 108.800 0.507 0.000 2.531 478 G HA2 0.444 4.404 3.960 0.000 0.000 0.281 478 G HA3 0.444 4.404 3.960 0.000 0.000 0.281 478 G C -0.123 174.989 174.900 0.353 0.000 1.382 478 G CA -1.007 44.400 45.100 0.512 0.000 1.045 478 G HN 0.703 nan 8.290 nan 0.000 0.533 479 R N -0.924 119.674 120.500 0.162 0.000 3.405 479 R HA -0.120 4.220 4.340 0.000 0.000 0.258 479 R C 0.004 176.364 176.300 0.100 0.000 1.030 479 R CA 0.340 56.494 56.100 0.090 0.000 0.691 479 R CB -0.830 29.497 30.300 0.045 0.000 1.093 479 R HN 0.344 nan 8.270 nan 0.000 0.448 480 Q N 0.623 120.486 119.800 0.105 0.000 2.642 480 Q HA 0.147 4.487 4.340 0.000 0.000 0.319 480 Q C 0.092 176.165 176.000 0.122 0.000 1.030 480 Q CA 0.551 56.416 55.803 0.102 0.000 0.943 480 Q CB -0.023 28.799 28.738 0.140 0.000 1.323 480 Q HN 0.429 nan 8.270 nan 0.000 0.419 481 H N 0.000 119.046 119.070 -0.040 0.000 2.539 481 H HA 0.000 4.556 4.556 0.000 0.000 0.296 481 H CA 0.000 56.019 56.048 -0.048 0.000 1.023 481 H CB 0.000 29.738 29.762 -0.039 0.000 1.292 481 H HN 0.000 nan 8.280 nan 0.000 0.496