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 1id0_1_A DATA FIRST_RESID 335 DATA SEQUENCE RELHPVAPLL DNLTSALNKV YQRKGVNISL DISPEISFVG EQNDFVEVMG DATA SEQUENCE NVLDNACKYC LEFVEISARQ TDEHLYIVVE DDGPGIPLSK REVIFDRGQR DATA SEQUENCE VDTLRPGQGV GLAVAREITE QYEGKIVAGE SMLGGARMEV IFGRQH 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 335 R HA 0.000 nan 4.340 nan 0.000 0.208 335 R C 0.000 176.214 176.300 -0.144 0.000 0.893 335 R CA 0.000 56.047 56.100 -0.088 0.000 0.921 335 R CB 0.000 30.256 30.300 -0.073 0.000 0.687 336 E N 3.400 123.511 120.200 -0.148 0.000 2.413 336 E HA 0.049 4.399 4.350 0.000 0.000 0.263 336 E C -1.151 175.160 176.600 -0.482 0.000 1.015 336 E CA -0.120 56.117 56.400 -0.271 0.000 0.916 336 E CB 0.957 30.517 29.700 -0.233 0.000 0.947 336 E HN 0.383 nan 8.360 nan 0.000 0.440 337 L N 4.627 125.551 121.223 -0.498 0.000 2.275 337 L HA 0.238 4.578 4.340 0.000 0.000 0.288 337 L C -0.805 175.713 176.870 -0.588 0.000 1.046 337 L CA -0.434 54.132 54.840 -0.457 0.000 0.805 337 L CB 0.907 42.805 42.059 -0.269 0.000 1.193 337 L HN 0.504 nan 8.230 nan 0.000 0.426 338 H N 5.011 124.005 119.070 -0.126 0.000 2.708 338 H HA 0.345 4.901 4.556 0.000 0.000 0.320 338 H C -2.425 172.827 175.328 -0.127 0.000 0.991 338 H CA -2.107 53.883 56.048 -0.096 0.000 1.243 338 H CB 1.294 31.021 29.762 -0.058 0.000 1.446 338 H HN 0.413 nan 8.280 nan 0.000 0.502 339 P HA -0.092 nan 4.420 nan 0.000 0.262 339 P C 1.169 178.434 177.300 -0.059 0.000 1.182 339 P CA 0.188 63.268 63.100 -0.033 0.000 0.761 339 P CB 1.206 32.898 31.700 -0.014 0.000 0.795 340 V N 4.032 123.890 119.914 -0.093 0.000 2.488 340 V HA -0.204 3.916 4.120 0.000 0.000 0.246 340 V C 2.249 178.346 176.094 0.005 0.000 1.046 340 V CA 2.374 64.598 62.300 -0.127 0.000 1.053 340 V CB -1.295 30.455 31.823 -0.121 0.000 0.679 340 V HN 0.622 nan 8.190 nan 0.000 0.458 341 A N 0.806 123.638 122.820 0.020 0.000 1.892 341 A HA -0.164 4.156 4.320 0.000 0.000 0.218 341 A C 0.490 178.100 177.584 0.044 0.000 1.188 341 A CA 2.307 54.369 52.037 0.042 0.000 0.631 341 A CB -1.933 17.086 19.000 0.032 0.000 0.822 341 A HN 0.528 nan 8.150 nan 0.000 0.447 342 P HA -0.094 nan 4.420 nan 0.000 0.218 342 P C 1.416 178.742 177.300 0.044 0.000 1.149 342 P CA 0.769 63.889 63.100 0.033 0.000 0.817 342 P CB -0.106 31.609 31.700 0.024 0.000 0.785 343 L N -1.568 119.687 121.223 0.054 0.000 2.056 343 L HA -0.127 4.213 4.340 0.000 0.000 0.207 343 L C 2.364 179.302 176.870 0.113 0.000 1.078 343 L CA 1.260 56.151 54.840 0.085 0.000 0.749 343 L CB -0.897 41.232 42.059 0.116 0.000 0.901 343 L HN -0.026 nan 8.230 nan 0.000 0.433 344 L N -0.627 120.677 121.223 0.135 0.000 2.141 344 L HA -0.177 4.163 4.340 0.000 0.000 0.209 344 L C 2.165 179.076 176.870 0.068 0.000 1.094 344 L CA 0.798 55.706 54.840 0.114 0.000 0.763 344 L CB -0.534 41.602 42.059 0.129 0.000 0.908 344 L HN 0.280 nan 8.230 nan 0.000 0.437 345 D N 0.190 120.626 120.400 0.059 0.000 2.117 345 D HA -0.157 4.483 4.640 0.000 0.000 0.198 345 D C 1.831 178.154 176.300 0.038 0.000 0.982 345 D CA 1.159 55.185 54.000 0.044 0.000 0.828 345 D CB -0.278 40.544 40.800 0.037 0.000 0.967 345 D HN 0.426 nan 8.370 nan 0.000 0.464 346 N N 0.324 119.048 118.700 0.039 0.000 2.104 346 N HA -0.098 4.642 4.740 0.000 0.000 0.190 346 N C 2.036 177.564 175.510 0.030 0.000 1.024 346 N CA 0.439 53.507 53.050 0.031 0.000 0.853 346 N CB 0.007 38.513 38.487 0.030 0.000 1.008 346 N HN 0.106 nan 8.380 nan 0.000 0.424 347 L N 0.538 121.781 121.223 0.034 0.000 2.027 347 L HA -0.141 4.199 4.340 0.000 0.000 0.206 347 L C 2.759 179.648 176.870 0.031 0.000 1.074 347 L CA 1.351 56.206 54.840 0.026 0.000 0.745 347 L CB -0.855 41.214 42.059 0.017 0.000 0.898 347 L HN 0.409 nan 8.230 nan 0.000 0.433 348 T N -4.599 109.976 114.554 0.034 0.000 2.867 348 T HA -0.121 4.229 4.350 0.000 0.000 0.268 348 T C 1.992 176.715 174.700 0.037 0.000 1.057 348 T CA 1.353 63.474 62.100 0.036 0.000 1.136 348 T CB -0.242 68.646 68.868 0.034 0.000 0.874 348 T HN 0.133 nan 8.240 nan 0.000 0.466 349 S N 1.708 117.427 115.700 0.032 0.000 2.355 349 S HA 0.132 4.602 4.470 0.000 0.000 0.222 349 S C 2.640 177.257 174.600 0.027 0.000 1.031 349 S CA 0.969 59.185 58.200 0.028 0.000 0.993 349 S CB -0.827 62.386 63.200 0.022 0.000 0.859 349 S HN 0.766 nan 8.310 nan 0.000 0.453 350 A N 1.142 123.977 122.820 0.026 0.000 1.902 350 A HA -0.041 4.279 4.320 0.000 0.000 0.217 350 A C 1.994 179.600 177.584 0.036 0.000 1.181 350 A CA 1.224 53.274 52.037 0.021 0.000 0.623 350 A CB -0.607 18.403 19.000 0.017 0.000 0.818 350 A HN 0.377 nan 8.150 nan 0.000 0.443 351 L N 0.403 121.666 121.223 0.067 0.000 2.093 351 L HA -0.103 4.238 4.340 0.000 0.000 0.208 351 L C 2.025 178.993 176.870 0.164 0.000 1.085 351 L CA 1.468 56.394 54.840 0.143 0.000 0.755 351 L CB -1.137 41.004 42.059 0.136 0.000 0.904 351 L HN 0.334 nan 8.230 nan 0.000 0.435 352 N N -0.249 118.506 118.700 0.092 0.000 2.205 352 N HA -0.185 4.555 4.740 0.000 0.000 0.186 352 N C 1.754 177.298 175.510 0.057 0.000 1.015 352 N CA 1.023 54.118 53.050 0.075 0.000 0.862 352 N CB -0.008 38.504 38.487 0.042 0.000 0.986 352 N HN 0.423 nan 8.380 nan 0.000 0.429 353 K N 0.230 120.648 120.400 0.029 0.000 1.991 353 K HA 0.031 4.351 4.320 0.000 0.000 0.207 353 K C 2.008 178.578 176.600 -0.050 0.000 1.045 353 K CA 0.706 56.988 56.287 -0.008 0.000 0.937 353 K CB -0.276 32.214 32.500 -0.017 0.000 0.720 353 K HN -0.098 nan 8.250 nan 0.000 0.438 354 V N 0.663 120.521 119.914 -0.093 0.000 2.380 354 V HA -0.249 3.871 4.120 0.000 0.000 0.251 354 V C 1.238 177.071 176.094 -0.434 0.000 1.063 354 V CA 1.743 63.873 62.300 -0.284 0.000 1.055 354 V CB -0.515 31.073 31.823 -0.393 0.000 0.657 354 V HN 0.302 nan 8.190 nan 0.000 0.455 355 Y N 0.054 120.329 120.300 -0.042 0.000 2.681 355 Y HA 0.157 4.707 4.550 0.000 0.000 0.267 355 Y C 2.166 178.039 175.900 -0.046 0.000 1.166 355 Y CA -0.288 57.782 58.100 -0.050 0.000 1.209 355 Y CB -0.330 38.095 38.460 -0.059 0.000 1.161 355 Y HN 0.380 nan 8.280 nan 0.000 0.534 356 Q N 0.859 120.688 119.800 0.047 0.000 2.135 356 Q HA -0.294 4.046 4.340 0.000 0.000 0.204 356 Q C 2.018 178.028 176.000 0.016 0.000 0.981 356 Q CA 1.977 57.796 55.803 0.026 0.000 0.856 356 Q CB -0.451 28.288 28.738 0.001 0.000 0.902 356 Q HN 0.557 nan 8.270 nan 0.000 0.425 357 R N 1.484 121.988 120.500 0.007 0.000 2.115 357 R HA -0.097 4.243 4.340 0.000 0.000 0.230 357 R C 2.157 178.463 176.300 0.009 0.000 1.111 357 R CA 1.618 57.718 56.100 0.000 0.000 0.976 357 R CB -0.104 30.189 30.300 -0.012 0.000 0.870 357 R HN 0.256 nan 8.270 nan 0.000 0.445 358 K N -0.153 120.270 120.400 0.038 0.000 2.228 358 K HA 0.003 4.323 4.320 0.000 0.000 0.202 358 K C 0.440 177.027 176.600 -0.021 0.000 1.051 358 K CA 0.990 57.290 56.287 0.022 0.000 0.960 358 K CB 0.000 32.541 32.500 0.068 0.000 0.743 358 K HN 0.413 nan 8.250 nan 0.000 0.458 359 G N 1.281 110.073 108.800 -0.013 0.000 2.272 359 G HA2 -0.201 3.759 3.960 0.000 0.000 0.280 359 G HA3 -0.201 3.759 3.960 0.000 0.000 0.280 359 G C -0.177 174.666 174.900 -0.095 0.000 1.067 359 G CA 0.239 45.312 45.100 -0.045 0.000 0.902 359 G HN 0.169 nan 8.290 nan 0.000 0.500 360 V N 0.844 120.707 119.914 -0.084 0.000 2.655 360 V HA 0.172 4.292 4.120 0.000 0.000 0.300 360 V C 1.027 177.054 176.094 -0.112 0.000 1.044 360 V CA 0.080 62.296 62.300 -0.139 0.000 1.095 360 V CB 1.532 33.271 31.823 -0.140 0.000 0.952 360 V HN 0.609 nan 8.190 nan 0.000 0.485 361 N N 5.399 124.005 118.700 -0.157 0.000 2.457 361 N HA 0.371 5.111 4.740 0.000 0.000 0.250 361 N C -1.009 174.523 175.510 0.036 0.000 0.982 361 N CA -0.576 52.451 53.050 -0.039 0.000 0.941 361 N CB 0.816 39.311 38.487 0.014 0.000 1.120 361 N HN 0.604 nan 8.380 nan 0.000 0.505 362 I N 2.849 123.441 120.570 0.036 0.000 2.312 362 I HA 0.121 4.292 4.170 0.000 0.000 0.290 362 I C 0.241 176.395 176.117 0.062 0.000 1.008 362 I CA -0.581 60.746 61.300 0.046 0.000 1.226 362 I CB 1.450 39.464 38.000 0.023 0.000 1.371 362 I HN 0.488 nan 8.210 nan 0.000 0.468 363 S N 7.491 123.236 115.700 0.074 0.000 2.509 363 S HA 0.799 5.270 4.470 0.000 0.000 0.297 363 S C -0.725 173.907 174.600 0.053 0.000 1.118 363 S CA -0.843 57.396 58.200 0.065 0.000 1.074 363 S CB 1.683 64.924 63.200 0.068 0.000 1.038 363 S HN 0.468 nan 8.310 nan 0.000 0.498 364 L N 2.120 123.372 121.223 0.048 0.000 2.381 364 L HA 0.544 4.884 4.340 0.000 0.000 0.274 364 L C -0.997 175.900 176.870 0.045 0.000 0.988 364 L CA -0.641 54.228 54.840 0.049 0.000 0.824 364 L CB 1.860 43.949 42.059 0.050 0.000 1.263 364 L HN 0.671 nan 8.230 nan 0.000 0.410 365 D N 5.187 125.616 120.400 0.048 0.000 2.434 365 D HA 0.384 5.024 4.640 0.000 0.000 0.275 365 D C -0.672 175.660 176.300 0.052 0.000 1.172 365 D CA -0.137 53.889 54.000 0.043 0.000 0.916 365 D CB 1.729 42.551 40.800 0.036 0.000 1.041 365 D HN 0.155 nan 8.370 nan 0.000 0.501 366 I N 1.110 121.712 120.570 0.052 0.000 2.439 366 I HA 0.143 4.314 4.170 0.000 0.000 0.283 366 I C 0.760 176.904 176.117 0.045 0.000 1.023 366 I CA -0.588 60.748 61.300 0.059 0.000 1.100 366 I CB 1.347 39.387 38.000 0.066 0.000 1.238 366 I HN -0.014 nan 8.210 nan 0.000 0.445 367 S N 7.338 123.064 115.700 0.044 0.000 2.560 367 S HA 0.199 4.669 4.470 0.000 0.000 0.284 367 S C -1.279 173.337 174.600 0.027 0.000 1.327 367 S CA -0.645 57.575 58.200 0.033 0.000 1.055 367 S CB 0.899 64.118 63.200 0.033 0.000 0.868 367 S HN 0.393 nan 8.310 nan 0.000 0.506 368 P HA -0.134 nan 4.420 nan 0.000 0.218 368 P C 1.193 178.496 177.300 0.005 0.000 1.146 368 P CA 0.854 63.962 63.100 0.012 0.000 0.813 368 P CB 0.048 31.754 31.700 0.009 0.000 0.778 369 E N 0.009 120.213 120.200 0.007 0.000 2.481 369 E HA -0.045 4.305 4.350 0.000 0.000 0.195 369 E C 0.547 177.146 176.600 -0.002 0.000 1.047 369 E CA 0.101 56.500 56.400 -0.001 0.000 0.867 369 E CB -0.697 29.004 29.700 0.002 0.000 0.858 369 E HN 0.257 nan 8.360 nan 0.000 0.513 370 I N 2.947 123.523 120.570 0.010 0.000 2.598 370 I HA -0.028 4.142 4.170 0.000 0.000 0.284 370 I C 0.553 176.658 176.117 -0.020 0.000 1.140 370 I CA 0.128 61.437 61.300 0.014 0.000 1.420 370 I CB 0.596 38.623 38.000 0.044 0.000 1.387 370 I HN 0.097 nan 8.210 nan 0.000 0.553 371 S N 6.120 121.797 115.700 -0.038 0.000 2.697 371 S HA 0.693 5.163 4.470 0.000 0.000 0.289 371 S C -0.941 173.608 174.600 -0.086 0.000 1.149 371 S CA -0.828 57.324 58.200 -0.080 0.000 0.850 371 S CB 2.338 65.482 63.200 -0.094 0.000 1.151 371 S HN 0.405 nan 8.310 nan 0.000 0.491 372 F N 1.030 120.791 119.950 -0.314 0.000 2.529 372 F HA 0.707 5.234 4.527 0.000 0.000 0.320 372 F C -1.417 174.250 175.800 -0.221 0.000 1.118 372 F CA -0.964 56.800 58.000 -0.393 0.000 0.915 372 F CB 1.645 40.163 39.000 -0.803 0.000 1.161 372 F HN 0.496 nan 8.300 nan 0.000 0.445 373 V N 6.650 125.974 119.914 -0.984 0.000 2.350 373 V HA 0.885 5.005 4.120 0.000 0.000 0.276 373 V C 0.301 175.720 176.094 -1.125 0.000 1.028 373 V CA 0.416 62.261 62.300 -0.758 0.000 0.860 373 V CB 0.349 31.924 31.823 -0.413 0.000 0.990 373 V HN 1.226 nan 8.190 nan 0.000 0.453 374 G N 4.425 112.838 108.800 -0.644 0.000 2.339 374 G HA2 0.075 4.035 3.960 0.000 0.000 0.275 374 G HA3 0.075 4.035 3.960 0.000 0.000 0.275 374 G C -1.205 173.815 174.900 0.201 0.000 1.323 374 G CA -0.833 44.140 45.100 -0.211 0.000 0.927 374 G HN 0.400 nan 8.290 nan 0.000 0.486 375 E N 0.606 121.060 120.200 0.423 0.000 2.217 375 E HA 0.171 4.521 4.350 0.000 0.000 0.279 375 E C 1.337 178.102 176.600 0.275 0.000 1.068 375 E CA -0.190 56.404 56.400 0.325 0.000 0.882 375 E CB 1.564 31.436 29.700 0.287 0.000 1.039 375 E HN 0.621 nan 8.360 nan 0.000 0.418 376 Q N 3.331 123.094 119.800 -0.062 0.000 2.096 376 Q HA -0.243 4.097 4.340 0.000 0.000 0.208 376 Q C 0.995 176.948 176.000 -0.078 0.000 0.993 376 Q CA 1.632 57.260 55.803 -0.291 0.000 0.862 376 Q CB 0.178 28.605 28.738 -0.520 0.000 0.915 376 Q HN 0.385 nan 8.270 nan 0.000 0.416 377 N N 0.664 119.357 118.700 -0.012 0.000 2.289 377 N HA -0.130 4.610 4.740 0.000 0.000 0.184 377 N C 1.034 176.561 175.510 0.029 0.000 1.016 377 N CA 1.242 54.299 53.050 0.012 0.000 0.872 377 N CB -0.242 38.264 38.487 0.032 0.000 0.973 377 N HN 0.301 nan 8.380 nan 0.000 0.433 378 D N -0.043 120.406 120.400 0.083 0.000 2.097 378 D HA -0.109 4.531 4.640 0.000 0.000 0.197 378 D C 1.691 177.965 176.300 -0.042 0.000 0.984 378 D CA 0.502 54.574 54.000 0.121 0.000 0.826 378 D CB -0.470 40.536 40.800 0.342 0.000 0.973 378 D HN 0.189 nan 8.370 nan 0.000 0.460 379 F N 1.490 121.127 119.950 -0.521 0.000 2.095 379 F HA -0.220 4.307 4.527 0.000 0.000 0.298 379 F C 2.157 177.753 175.800 -0.340 0.000 1.104 379 F CA 1.124 58.615 58.000 -0.849 0.000 1.232 379 F CB -0.244 37.850 39.000 -1.509 0.000 0.987 379 F HN -0.206 nan 8.300 nan 0.000 0.475 380 V N 0.259 120.075 119.914 -0.164 0.000 2.427 380 V HA -0.249 3.871 4.120 0.000 0.000 0.248 380 V C 2.219 178.234 176.094 -0.132 0.000 1.051 380 V CA 2.112 64.327 62.300 -0.143 0.000 1.048 380 V CB -0.714 31.091 31.823 -0.029 0.000 0.666 380 V HN 0.349 nan 8.190 nan 0.000 0.456 381 E N -0.015 120.139 120.200 -0.077 0.000 2.072 381 E HA -0.160 4.190 4.350 0.000 0.000 0.191 381 E C 2.285 178.852 176.600 -0.056 0.000 0.985 381 E CA 1.444 57.822 56.400 -0.038 0.000 0.801 381 E CB -0.156 29.550 29.700 0.009 0.000 0.750 381 E HN 0.456 nan 8.360 nan 0.000 0.452 382 V N 1.220 121.090 119.914 -0.074 0.000 2.270 382 V HA -0.270 3.850 4.120 0.000 0.000 0.245 382 V C 2.290 178.297 176.094 -0.144 0.000 1.043 382 V CA 1.432 63.688 62.300 -0.072 0.000 1.014 382 V CB -0.319 31.496 31.823 -0.013 0.000 0.645 382 V HN 0.329 nan 8.190 nan 0.000 0.447 383 M N 0.503 119.923 119.600 -0.300 0.000 2.229 383 M HA -0.026 4.454 4.480 0.000 0.000 0.264 383 M C 2.291 178.496 176.300 -0.159 0.000 1.063 383 M CA 1.811 56.931 55.300 -0.301 0.000 1.114 383 M CB -1.900 30.361 32.600 -0.564 0.000 1.387 383 M HN 0.440 nan 8.290 nan 0.000 0.420 384 G N 0.014 108.737 108.800 -0.128 0.000 2.422 384 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 384 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 384 G C 1.507 176.389 174.900 -0.029 0.000 1.146 384 G CA 1.235 46.301 45.100 -0.058 0.000 0.769 384 G HN 0.478 nan 8.290 nan 0.000 0.547 385 N N -0.296 118.386 118.700 -0.030 0.000 2.188 385 N HA -0.081 4.659 4.740 0.000 0.000 0.184 385 N C 2.155 177.666 175.510 0.002 0.000 1.018 385 N CA 1.161 54.209 53.050 -0.003 0.000 0.858 385 N CB -0.059 38.431 38.487 0.004 0.000 0.989 385 N HN 0.125 nan 8.380 nan 0.000 0.426 386 V N 0.686 120.590 119.914 -0.016 0.000 2.379 386 V HA -0.131 3.990 4.120 0.000 0.000 0.245 386 V C 2.179 178.269 176.094 -0.007 0.000 1.044 386 V CA 1.170 63.466 62.300 -0.006 0.000 1.036 386 V CB -0.484 31.329 31.823 -0.017 0.000 0.664 386 V HN 0.346 nan 8.190 nan 0.000 0.453 387 L N 0.089 121.298 121.223 -0.023 0.000 2.109 387 L HA -0.156 4.184 4.340 0.000 0.000 0.207 387 L C 2.348 179.198 176.870 -0.032 0.000 1.086 387 L CA 1.974 56.799 54.840 -0.024 0.000 0.760 387 L CB -0.646 41.400 42.059 -0.022 0.000 0.910 387 L HN 0.421 nan 8.230 nan 0.000 0.437 388 D N 0.258 120.656 120.400 -0.003 0.000 2.117 388 D HA -0.198 4.442 4.640 0.000 0.000 0.197 388 D C 1.818 178.089 176.300 -0.048 0.000 0.987 388 D CA 1.565 55.577 54.000 0.020 0.000 0.829 388 D CB 0.036 40.885 40.800 0.081 0.000 0.961 388 D HN 0.260 nan 8.370 nan 0.000 0.460 389 N N -0.522 118.185 118.700 0.012 0.000 2.084 389 N HA -0.165 4.575 4.740 0.000 0.000 0.190 389 N C 1.842 177.393 175.510 0.069 0.000 1.030 389 N CA 1.053 54.162 53.050 0.097 0.000 0.849 389 N CB -0.160 38.430 38.487 0.173 0.000 1.012 389 N HN 0.222 nan 8.380 nan 0.000 0.423 390 A N 0.575 123.399 122.820 0.007 0.000 1.908 390 A HA -0.181 4.139 4.320 0.000 0.000 0.218 390 A C 2.439 179.940 177.584 -0.139 0.000 1.181 390 A CA 1.205 53.230 52.037 -0.019 0.000 0.627 390 A CB -0.990 17.999 19.000 -0.019 0.000 0.818 390 A HN 0.488 nan 8.150 nan 0.000 0.445 391 C N -0.887 118.237 119.300 -0.294 0.000 2.446 391 C HA -0.035 4.425 4.460 0.000 0.000 0.277 391 C C 2.692 177.230 174.990 -0.753 0.000 1.275 391 C CA 1.269 59.937 59.018 -0.584 0.000 1.727 391 C CB -0.975 26.209 27.740 -0.928 0.000 2.010 391 C HN 0.749 nan 8.230 nan 0.000 0.486 392 K N -0.227 119.759 120.400 -0.690 0.000 2.026 392 K HA -0.146 4.175 4.320 0.000 0.000 0.208 392 K C 1.481 177.771 176.600 -0.516 0.000 1.048 392 K CA 1.787 57.727 56.287 -0.578 0.000 0.929 392 K CB -0.266 31.876 32.500 -0.596 0.000 0.713 392 K HN 0.630 nan 8.250 nan 0.000 0.439 393 Y N 0.602 120.832 120.300 -0.118 0.000 2.500 393 Y HA 0.067 4.617 4.550 0.000 0.000 0.270 393 Y C 1.360 177.217 175.900 -0.072 0.000 1.134 393 Y CA -0.488 57.568 58.100 -0.074 0.000 1.293 393 Y CB -0.165 38.261 38.460 -0.058 0.000 1.063 393 Y HN 0.218 nan 8.280 nan 0.000 0.534 394 C N -0.309 118.993 119.300 0.004 0.000 2.705 394 C HA 0.195 4.655 4.460 0.000 0.000 0.365 394 C C 1.719 176.692 174.990 -0.028 0.000 1.353 394 C CA -0.772 58.241 59.018 -0.008 0.000 2.339 394 C CB -0.076 27.633 27.740 -0.050 0.000 2.576 394 C HN 0.509 nan 8.230 nan 0.000 0.716 395 L N -0.168 121.043 121.223 -0.019 0.000 2.200 395 L HA 0.198 4.538 4.340 0.000 0.000 0.200 395 L C 2.635 179.434 176.870 -0.119 0.000 1.072 395 L CA 1.802 56.620 54.840 -0.037 0.000 0.787 395 L CB -0.433 41.629 42.059 0.005 0.000 0.957 395 L HN 1.004 nan 8.230 nan 0.000 0.459 396 E N -1.654 118.431 120.200 -0.192 0.000 2.662 396 E HA 0.107 4.457 4.350 0.000 0.000 0.205 396 E C -0.208 176.028 176.600 -0.606 0.000 1.003 396 E CA -0.204 55.917 56.400 -0.464 0.000 1.685 396 E CB 0.467 29.731 29.700 -0.728 0.000 2.386 396 E HN 0.111 nan 8.360 nan 0.000 1.092 397 F N 1.546 121.485 119.950 -0.017 0.000 2.421 397 F HA 0.553 5.081 4.527 0.001 0.000 0.337 397 F C -0.246 175.542 175.800 -0.020 0.000 1.105 397 F CA -0.929 57.062 58.000 -0.016 0.000 1.049 397 F CB 1.958 40.953 39.000 -0.007 0.000 1.139 397 F HN -0.249 nan 8.300 nan 0.000 0.479 398 V N 2.537 122.542 119.914 0.153 0.000 2.638 398 V HA 0.375 4.496 4.120 0.000 0.000 0.306 398 V C -0.746 175.403 176.094 0.091 0.000 1.052 398 V CA -0.918 61.430 62.300 0.080 0.000 0.885 398 V CB 2.012 33.843 31.823 0.013 0.000 0.999 398 V HN 0.725 nan 8.190 nan 0.000 0.424 399 E N 5.096 125.339 120.200 0.071 0.000 2.210 399 E HA 0.648 4.999 4.350 0.000 0.000 0.266 399 E C -1.348 175.282 176.600 0.049 0.000 0.883 399 E CA -0.617 55.819 56.400 0.059 0.000 0.761 399 E CB 2.943 32.671 29.700 0.046 0.000 1.156 399 E HN 0.517 nan 8.360 nan 0.000 0.412 400 I N 2.091 122.692 120.570 0.051 0.000 2.436 400 I HA 0.304 4.474 4.170 0.000 0.000 0.289 400 I C -0.115 176.040 176.117 0.063 0.000 1.010 400 I CA -0.552 60.782 61.300 0.056 0.000 1.098 400 I CB 1.738 39.772 38.000 0.057 0.000 1.266 400 I HN 0.487 nan 8.210 nan 0.000 0.434 401 S N 4.335 120.078 115.700 0.072 0.000 2.632 401 S HA 0.984 5.454 4.470 0.000 0.000 0.289 401 S C -0.808 173.855 174.600 0.106 0.000 1.115 401 S CA -0.785 57.460 58.200 0.076 0.000 0.889 401 S CB 2.623 65.859 63.200 0.059 0.000 1.116 401 S HN 0.862 nan 8.310 nan 0.000 0.486 402 A N 0.858 123.744 122.820 0.110 0.000 2.594 402 A HA 0.939 5.259 4.320 0.000 0.000 0.295 402 A C -0.811 176.857 177.584 0.141 0.000 1.071 402 A CA -1.090 51.038 52.037 0.151 0.000 0.685 402 A CB 1.552 20.648 19.000 0.161 0.000 1.285 402 A HN 1.301 nan 8.150 nan 0.000 0.405 403 R N 0.464 121.084 120.500 0.199 0.000 2.710 403 R HA 0.748 5.088 4.340 0.000 0.000 0.270 403 R C -1.427 175.047 176.300 0.289 0.000 1.021 403 R CA -0.703 55.506 56.100 0.182 0.000 0.889 403 R CB 1.430 31.795 30.300 0.108 0.000 1.243 403 R HN 1.013 nan 8.270 nan 0.000 0.464 404 Q N 0.847 120.787 119.800 0.233 0.000 2.379 404 Q HA 0.540 4.881 4.340 0.000 0.000 0.278 404 Q C -1.290 174.852 176.000 0.237 0.000 1.068 404 Q CA -0.909 55.055 55.803 0.269 0.000 0.816 404 Q CB 2.729 31.564 28.738 0.162 0.000 1.387 404 Q HN 0.861 nan 8.270 nan 0.000 0.413 405 T N -1.934 112.794 114.554 0.290 0.000 2.768 405 T HA 0.318 4.668 4.350 0.000 0.000 0.268 405 T C 0.294 175.107 174.700 0.188 0.000 0.969 405 T CA -0.195 62.050 62.100 0.241 0.000 1.008 405 T CB 0.581 69.647 68.868 0.330 0.000 1.371 405 T HN 0.507 nan 8.240 nan 0.000 0.587 406 D N 0.548 121.056 120.400 0.180 0.000 2.144 406 D HA -0.043 4.597 4.640 0.000 0.000 0.199 406 D C 1.510 177.909 176.300 0.165 0.000 0.984 406 D CA 1.335 55.441 54.000 0.177 0.000 0.834 406 D CB 0.106 41.010 40.800 0.172 0.000 0.955 406 D HN 0.747 nan 8.370 nan 0.000 0.465 407 E N -1.220 119.058 120.200 0.131 0.000 2.562 407 E HA 0.121 4.471 4.350 0.000 0.000 0.214 407 E C -0.176 176.233 176.600 -0.318 0.000 0.979 407 E CA -0.105 56.261 56.400 -0.056 0.000 1.002 407 E CB 0.741 30.369 29.700 -0.119 0.000 1.048 407 E HN 0.305 nan 8.360 nan 0.000 0.488 408 H N 0.017 119.137 119.070 0.084 0.000 2.821 408 H HA 0.489 5.045 4.556 0.000 0.000 0.373 408 H C -1.432 173.862 175.328 -0.056 0.000 1.165 408 H CA -0.891 55.133 56.048 -0.040 0.000 1.154 408 H CB 2.140 31.780 29.762 -0.204 0.000 1.765 408 H HN -0.089 nan 8.280 nan 0.000 0.549 409 L N 2.338 123.559 121.223 -0.003 0.000 2.362 409 L HA 0.458 4.798 4.340 0.000 0.000 0.275 409 L C -1.870 174.963 176.870 -0.062 0.000 0.998 409 L CA -0.596 54.303 54.840 0.099 0.000 0.820 409 L CB 0.608 42.812 42.059 0.242 0.000 1.270 409 L HN 0.552 nan 8.230 nan 0.000 0.415 410 Y N 6.003 126.445 120.300 0.236 0.000 2.328 410 Y HA 0.641 5.191 4.550 0.001 0.000 0.336 410 Y C -0.359 175.645 175.900 0.173 0.000 0.960 410 Y CA -0.957 57.250 58.100 0.179 0.000 1.134 410 Y CB 1.463 39.990 38.460 0.112 0.000 1.166 410 Y HN 0.297 nan 8.280 nan 0.000 0.464 411 I N 4.783 125.518 120.570 0.274 0.000 2.389 411 I HA 0.387 4.557 4.170 0.000 0.000 0.288 411 I C -0.613 175.593 176.117 0.148 0.000 0.999 411 I CA -0.966 60.463 61.300 0.214 0.000 1.129 411 I CB 1.425 39.552 38.000 0.212 0.000 1.288 411 I HN 0.269 nan 8.210 nan 0.000 0.444 412 V N 6.996 126.985 119.914 0.124 0.000 2.417 412 V HA 0.482 4.602 4.120 0.000 0.000 0.291 412 V C -0.024 176.109 176.094 0.066 0.000 1.024 412 V CA -0.691 61.661 62.300 0.088 0.000 0.861 412 V CB 2.449 34.319 31.823 0.079 0.000 0.985 412 V HN 0.441 nan 8.190 nan 0.000 0.436 413 V N 4.978 124.923 119.914 0.051 0.000 2.407 413 V HA 0.490 4.610 4.120 0.000 0.000 0.291 413 V C -0.207 175.909 176.094 0.036 0.000 1.018 413 V CA -0.582 61.742 62.300 0.039 0.000 0.842 413 V CB 1.574 33.413 31.823 0.026 0.000 0.996 413 V HN 0.931 nan 8.190 nan 0.000 0.426 414 E N 3.145 123.368 120.200 0.037 0.000 2.227 414 E HA 0.658 5.009 4.350 0.000 0.000 0.268 414 E C -1.353 175.273 176.600 0.044 0.000 0.907 414 E CA -0.737 55.684 56.400 0.036 0.000 0.786 414 E CB 2.512 32.232 29.700 0.034 0.000 1.191 414 E HN 0.942 nan 8.360 nan 0.000 0.411 415 D N -0.631 119.795 120.400 0.044 0.000 2.592 415 D HA 0.198 4.838 4.640 0.000 0.000 0.263 415 D C -0.618 175.721 176.300 0.065 0.000 1.132 415 D CA -0.745 53.289 54.000 0.058 0.000 0.996 415 D CB 0.881 41.706 40.800 0.041 0.000 1.442 415 D HN 0.322 nan 8.370 nan 0.000 0.486 416 D N -0.837 119.615 120.400 0.088 0.000 2.463 416 D HA 0.246 4.886 4.640 0.000 0.000 0.224 416 D C 0.813 177.152 176.300 0.065 0.000 1.174 416 D CA -0.529 53.526 54.000 0.092 0.000 0.829 416 D CB -0.052 40.848 40.800 0.167 0.000 0.993 416 D HN 0.477 nan 8.370 nan 0.000 0.497 417 G N 1.410 110.242 108.800 0.052 0.000 2.494 417 G HA2 0.265 4.225 3.960 0.000 0.000 0.270 417 G HA3 0.265 4.225 3.960 0.000 0.000 0.270 417 G C -1.189 173.729 174.900 0.030 0.000 1.423 417 G CA -0.897 44.233 45.100 0.050 0.000 1.055 417 G HN -0.019 nan 8.290 nan 0.000 0.536 418 P HA 0.078 nan 4.420 nan 0.000 0.226 418 P C 1.105 178.388 177.300 -0.029 0.000 1.153 418 P CA 1.436 64.533 63.100 -0.004 0.000 0.777 418 P CB -0.014 31.681 31.700 -0.008 0.000 0.794 419 G N 0.658 109.432 108.800 -0.043 0.000 2.741 419 G HA2 -0.212 3.748 3.960 0.000 0.000 0.222 419 G HA3 -0.212 3.748 3.960 0.000 0.000 0.222 419 G C -0.802 174.033 174.900 -0.108 0.000 1.364 419 G CA -0.461 44.603 45.100 -0.060 0.000 0.866 419 G HN 0.226 nan 8.290 nan 0.000 0.555 420 I N 1.906 122.417 120.570 -0.097 0.000 2.382 420 I HA 0.320 4.490 4.170 0.000 0.000 0.285 420 I C -2.082 173.990 176.117 -0.075 0.000 1.007 420 I CA -2.001 59.229 61.300 -0.117 0.000 1.142 420 I CB 2.227 40.150 38.000 -0.128 0.000 1.289 420 I HN 0.198 nan 8.210 nan 0.000 0.453 421 P HA -0.088 nan 4.420 nan 0.000 0.264 421 P C 0.739 178.017 177.300 -0.036 0.000 1.179 421 P CA -0.089 62.982 63.100 -0.047 0.000 0.763 421 P CB 0.665 32.337 31.700 -0.047 0.000 0.806 422 L N 4.362 125.572 121.223 -0.022 0.000 2.051 422 L HA -0.266 4.074 4.340 0.000 0.000 0.214 422 L C 2.006 178.870 176.870 -0.009 0.000 1.076 422 L CA 2.676 57.510 54.840 -0.011 0.000 0.758 422 L CB -1.326 40.729 42.059 -0.007 0.000 0.890 422 L HN 0.449 nan 8.230 nan 0.000 0.433 423 S N -2.374 113.318 115.700 -0.014 0.000 2.547 423 S HA -0.081 4.389 4.470 0.000 0.000 0.235 423 S C 1.664 176.254 174.600 -0.017 0.000 0.980 423 S CA 0.812 59.005 58.200 -0.012 0.000 0.941 423 S CB -0.243 62.949 63.200 -0.013 0.000 0.763 423 S HN 0.398 nan 8.310 nan 0.000 0.532 424 K N 0.759 121.141 120.400 -0.030 0.000 2.373 424 K HA 0.396 4.716 4.320 0.000 0.000 0.200 424 K C 1.720 178.288 176.600 -0.054 0.000 1.054 424 K CA -0.080 56.178 56.287 -0.047 0.000 1.065 424 K CB -0.007 32.448 32.500 -0.075 0.000 0.886 424 K HN 0.273 nan 8.250 nan 0.000 0.546 425 R N 0.337 120.823 120.500 -0.022 0.000 2.211 425 R HA -0.152 4.188 4.340 0.000 0.000 0.240 425 R C 1.575 177.939 176.300 0.107 0.000 1.144 425 R CA 1.428 57.537 56.100 0.016 0.000 0.992 425 R CB 0.080 30.414 30.300 0.056 0.000 0.869 425 R HN 0.295 nan 8.270 nan 0.000 0.462 426 E N -0.123 120.130 120.200 0.089 0.000 2.065 426 E HA -0.094 4.257 4.350 0.000 0.000 0.191 426 E C 1.892 178.573 176.600 0.134 0.000 0.960 426 E CA 0.728 57.221 56.400 0.155 0.000 0.824 426 E CB 0.319 30.070 29.700 0.084 0.000 0.793 426 E HN 0.188 nan 8.360 nan 0.000 0.459 427 V N 1.048 120.985 119.914 0.038 0.000 2.867 427 V HA -0.171 3.949 4.120 0.000 0.000 0.260 427 V C 2.147 178.213 176.094 -0.047 0.000 1.099 427 V CA 1.473 63.779 62.300 0.010 0.000 1.122 427 V CB -1.174 30.643 31.823 -0.010 0.000 0.708 427 V HN 0.429 nan 8.190 nan 0.000 0.490 428 I N -3.611 116.864 120.570 -0.159 0.000 2.916 428 I HA 0.006 4.177 4.170 0.000 0.000 0.267 428 I C 1.964 177.855 176.117 -0.377 0.000 1.263 428 I CA 1.569 62.682 61.300 -0.312 0.000 1.471 428 I CB -0.671 37.042 38.000 -0.479 0.000 1.089 428 I HN 0.226 nan 8.210 nan 0.000 0.468 429 F N 1.297 121.237 119.950 -0.018 0.000 2.727 429 F HA 0.256 4.783 4.527 0.000 0.000 0.302 429 F C 0.462 176.257 175.800 -0.009 0.000 1.097 429 F CA -0.435 57.556 58.000 -0.015 0.000 1.330 429 F CB -0.024 38.966 39.000 -0.017 0.000 1.084 429 F HN 0.049 nan 8.300 nan 0.000 0.578 430 D N 0.546 121.014 120.400 0.112 0.000 2.217 430 D HA 0.199 4.839 4.640 0.000 0.000 0.248 430 D C 0.319 176.643 176.300 0.041 0.000 1.008 430 D CA -0.492 53.552 54.000 0.074 0.000 0.914 430 D CB 0.970 41.801 40.800 0.052 0.000 1.182 430 D HN -0.111 nan 8.370 nan 0.000 0.451 431 R N 0.767 121.289 120.500 0.037 0.000 2.502 431 R HA 0.350 4.690 4.340 0.000 0.000 0.292 431 R C 0.511 176.819 176.300 0.014 0.000 0.998 431 R CA 0.095 56.210 56.100 0.025 0.000 1.056 431 R CB 0.208 30.523 30.300 0.025 0.000 0.939 431 R HN 0.478 nan 8.270 nan 0.000 0.411 432 G N 0.964 109.769 108.800 0.007 0.000 3.075 432 G HA2 0.190 4.150 3.960 0.000 0.000 0.253 432 G HA3 0.190 4.150 3.960 0.000 0.000 0.253 432 G C -0.956 173.946 174.900 0.004 0.000 1.353 432 G CA -0.509 44.592 45.100 0.002 0.000 1.051 432 G HN 0.473 nan 8.290 nan 0.000 0.553 433 Q N 0.070 119.871 119.800 0.002 0.000 2.678 433 Q HA 0.278 4.618 4.340 0.000 0.000 0.222 433 Q C 0.227 176.230 176.000 0.005 0.000 1.281 433 Q CA -0.079 55.727 55.803 0.004 0.000 0.994 433 Q CB -0.127 28.613 28.738 0.003 0.000 1.452 433 Q HN 0.367 nan 8.270 nan 0.000 0.570 434 R N 2.179 122.683 120.500 0.007 0.000 4.518 434 R HA 0.187 4.527 4.340 0.000 0.000 0.243 434 R C -0.642 175.663 176.300 0.008 0.000 1.720 434 R CA -0.309 55.796 56.100 0.008 0.000 1.526 434 R CB 0.251 30.557 30.300 0.010 0.000 1.425 434 R HN 0.264 nan 8.270 nan 0.000 0.787 435 V N 2.582 122.499 119.914 0.006 0.000 2.521 435 V HA -0.079 4.042 4.120 0.000 0.000 0.286 435 V C 1.068 177.164 176.094 0.004 0.000 1.034 435 V CA -0.047 62.256 62.300 0.005 0.000 1.045 435 V CB 0.742 32.567 31.823 0.004 0.000 0.974 435 V HN 0.717 nan 8.190 nan 0.000 0.480 436 D N 3.982 124.384 120.400 0.003 0.000 2.916 436 D HA -0.197 4.443 4.640 0.000 0.000 0.211 436 D C 0.692 176.993 176.300 0.001 0.000 1.260 436 D CA 1.094 55.095 54.000 0.001 0.000 0.711 436 D CB -0.005 40.795 40.800 -0.001 0.000 0.915 436 D HN 0.765 nan 8.370 nan 0.000 0.391 437 T N 1.933 116.489 114.554 0.003 0.000 3.134 437 T HA 0.117 4.467 4.350 0.000 0.000 0.260 437 T C 0.740 175.439 174.700 -0.001 0.000 1.027 437 T CA -0.383 61.718 62.100 0.003 0.000 0.913 437 T CB -0.066 68.807 68.868 0.010 0.000 1.046 437 T HN 0.331 nan 8.240 nan 0.000 0.553 438 L N 2.309 123.531 121.223 -0.003 0.000 2.530 438 L HA 0.313 4.654 4.340 0.000 0.000 0.247 438 L C 0.560 177.421 176.870 -0.015 0.000 1.416 438 L CA -0.639 54.197 54.840 -0.006 0.000 1.202 438 L CB -1.310 40.746 42.059 -0.005 0.000 1.415 438 L HN 0.105 nan 8.230 nan 0.000 0.443 439 R N 0.329 120.817 120.500 -0.020 0.000 2.539 439 R HA 0.391 4.731 4.340 0.000 0.000 0.275 439 R C -1.710 174.568 176.300 -0.037 0.000 1.077 439 R CA -1.471 54.608 56.100 -0.035 0.000 1.097 439 R CB -0.285 29.987 30.300 -0.047 0.000 1.018 439 R HN 0.092 nan 8.270 nan 0.000 0.483 440 P HA -0.138 nan 4.420 nan 0.000 0.223 440 P C 0.637 177.910 177.300 -0.044 0.000 1.140 440 P CA 1.611 64.685 63.100 -0.043 0.000 0.783 440 P CB 0.090 31.759 31.700 -0.051 0.000 0.759 441 G N -2.237 106.530 108.800 -0.054 0.000 3.192 441 G HA2 0.026 3.986 3.960 0.000 0.000 0.239 441 G HA3 0.026 3.986 3.960 0.000 0.000 0.239 441 G C 0.421 175.317 174.900 -0.005 0.000 1.084 441 G CA 0.020 45.096 45.100 -0.040 0.000 0.784 441 G HN 0.169 nan 8.290 nan 0.000 0.540 442 Q N 1.021 120.817 119.800 -0.007 0.000 2.395 442 Q HA 0.508 4.848 4.340 0.000 0.000 0.271 442 Q C 0.744 176.751 176.000 0.011 0.000 1.026 442 Q CA 0.541 56.349 55.803 0.008 0.000 0.900 442 Q CB 0.930 29.670 28.738 0.003 0.000 1.266 442 Q HN 0.162 nan 8.270 nan 0.000 0.430 443 G N 0.658 109.468 108.800 0.018 0.000 2.795 443 G HA2 0.373 4.333 3.960 0.000 0.000 0.267 443 G HA3 0.373 4.333 3.960 0.000 0.000 0.267 443 G C 0.271 175.180 174.900 0.016 0.000 1.362 443 G CA -0.215 44.894 45.100 0.014 0.000 1.048 443 G HN 0.826 nan 8.290 nan 0.000 0.547 444 V N -2.230 117.694 119.914 0.017 0.000 3.380 444 V HA 0.462 4.582 4.120 0.000 0.000 0.268 444 V C 1.179 177.289 176.094 0.026 0.000 1.168 444 V CA 0.703 63.016 62.300 0.023 0.000 1.156 444 V CB -1.386 30.454 31.823 0.028 0.000 0.785 444 V HN 2.210 nan 8.190 nan 0.000 0.487 445 G N -0.540 108.275 108.800 0.024 0.000 2.690 445 G HA2 -0.171 3.789 3.960 0.000 0.000 0.686 445 G HA3 -0.171 3.789 3.960 0.000 0.000 0.686 445 G C -0.214 174.706 174.900 0.032 0.000 1.277 445 G CA -0.173 44.940 45.100 0.022 0.000 0.799 445 G HN 0.317 nan 8.290 nan 0.000 0.613 446 L N 0.960 122.191 121.223 0.014 0.000 2.217 446 L HA 0.028 4.368 4.340 0.000 0.000 0.211 446 L C 3.264 180.242 176.870 0.179 0.000 1.107 446 L CA 1.948 56.823 54.840 0.058 0.000 0.783 446 L CB -0.692 41.287 42.059 -0.134 0.000 0.919 446 L HN 0.917 nan 8.230 nan 0.000 0.442 447 A N -0.168 122.722 122.820 0.118 0.000 1.877 447 A HA -0.155 4.165 4.320 0.000 0.000 0.216 447 A C 2.294 179.945 177.584 0.112 0.000 1.186 447 A CA 1.800 53.924 52.037 0.145 0.000 0.620 447 A CB -0.778 18.273 19.000 0.085 0.000 0.822 447 A HN 0.178 nan 8.150 nan 0.000 0.443 448 V N -0.194 119.767 119.914 0.079 0.000 2.427 448 V HA -0.193 3.927 4.120 0.000 0.000 0.248 448 V C 3.020 179.157 176.094 0.071 0.000 1.051 448 V CA 1.744 64.084 62.300 0.066 0.000 1.048 448 V CB -1.142 30.712 31.823 0.052 0.000 0.666 448 V HN 0.617 nan 8.190 nan 0.000 0.456 449 A N 0.287 123.153 122.820 0.075 0.000 1.902 449 A HA -0.263 4.057 4.320 0.000 0.000 0.217 449 A C 2.361 179.969 177.584 0.040 0.000 1.181 449 A CA 2.136 54.208 52.037 0.059 0.000 0.623 449 A CB -0.519 18.514 19.000 0.055 0.000 0.818 449 A HN 0.499 nan 8.150 nan 0.000 0.443 450 R N 0.028 120.570 120.500 0.070 0.000 2.075 450 R HA -0.125 4.215 4.340 0.000 0.000 0.232 450 R C 1.980 178.268 176.300 -0.021 0.000 1.126 450 R CA 1.716 57.800 56.100 -0.027 0.000 0.963 450 R CB -0.301 29.959 30.300 -0.066 0.000 0.858 450 R HN 0.675 nan 8.270 nan 0.000 0.435 451 E N 0.146 120.363 120.200 0.028 0.000 2.110 451 E HA -0.210 4.141 4.350 0.000 0.000 0.193 451 E C 2.000 178.641 176.600 0.068 0.000 0.988 451 E CA 1.513 57.935 56.400 0.036 0.000 0.804 451 E CB -0.137 29.591 29.700 0.046 0.000 0.745 451 E HN 0.444 nan 8.360 nan 0.000 0.458 452 I N 1.370 121.999 120.570 0.098 0.000 2.202 452 I HA -0.249 3.922 4.170 0.000 0.000 0.242 452 I C 2.876 179.160 176.117 0.278 0.000 1.091 452 I CA 1.592 63.010 61.300 0.197 0.000 1.368 452 I CB -0.645 37.483 38.000 0.213 0.000 1.058 452 I HN 0.231 nan 8.210 nan 0.000 0.410 453 T N -1.761 112.844 114.554 0.086 0.000 2.833 453 T HA -0.182 4.168 4.350 0.000 0.000 0.269 453 T C 1.552 176.310 174.700 0.097 0.000 1.054 453 T CA 1.281 63.358 62.100 -0.038 0.000 1.135 453 T CB -0.457 68.176 68.868 -0.391 0.000 0.869 453 T HN 0.418 nan 8.240 nan 0.000 0.466 454 E N 1.037 121.270 120.200 0.054 0.000 2.274 454 E HA -0.092 4.258 4.350 0.000 0.000 0.194 454 E C 2.479 179.117 176.600 0.064 0.000 0.996 454 E CA 0.752 57.176 56.400 0.041 0.000 0.840 454 E CB -0.166 29.535 29.700 0.002 0.000 0.772 454 E HN 0.682 nan 8.360 nan 0.000 0.491 455 Q N -0.389 119.463 119.800 0.086 0.000 2.226 455 Q HA -0.139 4.201 4.340 0.000 0.000 0.204 455 Q C 0.626 176.533 176.000 -0.154 0.000 0.975 455 Q CA 1.034 56.810 55.803 -0.045 0.000 0.866 455 Q CB 0.055 28.740 28.738 -0.089 0.000 0.915 455 Q HN 0.412 nan 8.270 nan 0.000 0.440 456 Y N 0.401 120.792 120.300 0.152 0.000 2.583 456 Y HA 0.129 4.679 4.550 0.001 0.000 0.294 456 Y C -0.303 175.664 175.900 0.112 0.000 1.170 456 Y CA -0.124 58.084 58.100 0.180 0.000 1.265 456 Y CB 0.089 38.789 38.460 0.400 0.000 1.119 456 Y HN 0.064 nan 8.280 nan 0.000 0.522 457 E N -0.556 119.732 120.200 0.147 0.000 2.476 457 E HA -0.205 4.145 4.350 0.000 0.000 0.251 457 E C 0.793 177.474 176.600 0.135 0.000 1.130 457 E CA 0.383 56.848 56.400 0.109 0.000 0.736 457 E CB -1.235 28.519 29.700 0.091 0.000 1.298 457 E HN 0.658 nan 8.360 nan 0.000 0.400 458 G N 0.400 109.265 108.800 0.109 0.000 3.119 458 G HA2 0.762 4.723 3.960 0.000 0.000 0.206 458 G HA3 0.762 4.723 3.960 0.000 0.000 0.206 458 G C -0.375 174.484 174.900 -0.068 0.000 1.313 458 G CA 0.010 45.127 45.100 0.028 0.000 1.010 458 G HN 0.140 nan 8.290 nan 0.000 0.578 459 K N -2.237 118.069 120.400 -0.157 0.000 2.680 459 K HA 0.575 4.895 4.320 0.000 0.000 0.295 459 K C -1.916 174.536 176.600 -0.246 0.000 1.052 459 K CA -0.904 55.262 56.287 -0.200 0.000 0.863 459 K CB 1.030 33.430 32.500 -0.166 0.000 1.549 459 K HN 0.371 nan 8.250 nan 0.000 0.391 460 I N 1.864 122.249 120.570 -0.308 0.000 2.499 460 I HA 0.329 4.499 4.170 0.000 0.000 0.288 460 I C -0.819 175.158 176.117 -0.233 0.000 1.048 460 I CA -1.290 59.878 61.300 -0.221 0.000 1.062 460 I CB 2.230 40.160 38.000 -0.117 0.000 1.238 460 I HN 0.521 nan 8.210 nan 0.000 0.426 461 V N 2.929 122.816 119.914 -0.045 0.000 2.384 461 V HA 0.866 4.986 4.120 0.000 0.000 0.287 461 V C 0.105 176.273 176.094 0.125 0.000 1.020 461 V CA -0.491 61.815 62.300 0.011 0.000 0.850 461 V CB 1.329 33.156 31.823 0.007 0.000 0.987 461 V HN 0.770 nan 8.190 nan 0.000 0.436 462 A N 3.923 126.869 122.820 0.210 0.000 2.289 462 A HA 0.965 5.285 4.320 0.000 0.000 0.298 462 A C 0.534 178.170 177.584 0.087 0.000 1.208 462 A CA 0.352 52.494 52.037 0.174 0.000 0.845 462 A CB 0.637 19.759 19.000 0.203 0.000 1.125 462 A HN 1.799 nan 8.150 nan 0.000 0.517 463 G N 0.600 109.430 108.800 0.051 0.000 2.947 463 G HA2 0.578 4.538 3.960 0.000 0.000 0.293 463 G HA3 0.578 4.538 3.960 0.000 0.000 0.293 463 G C -1.173 173.736 174.900 0.015 0.000 1.243 463 G CA -0.353 44.765 45.100 0.030 0.000 0.802 463 G HN 0.765 nan 8.290 nan 0.000 0.560 464 E N -0.240 119.967 120.200 0.011 0.000 2.222 464 E HA 0.541 4.891 4.350 0.000 0.000 0.267 464 E C -0.539 176.066 176.600 0.008 0.000 0.884 464 E CA -0.541 55.862 56.400 0.005 0.000 0.764 464 E CB 2.040 31.741 29.700 0.001 0.000 1.169 464 E HN 0.422 nan 8.360 nan 0.000 0.413 465 S N 3.086 118.792 115.700 0.010 0.000 2.632 465 S HA 0.098 4.568 4.470 0.000 0.000 0.267 465 S C 1.118 175.722 174.600 0.007 0.000 1.276 465 S CA -0.383 57.824 58.200 0.012 0.000 0.998 465 S CB 0.993 64.204 63.200 0.019 0.000 0.953 465 S HN 0.765 nan 8.310 nan 0.000 0.547 466 M N 3.056 122.657 119.600 0.003 0.000 2.213 466 M HA 0.037 4.517 4.480 0.000 0.000 0.263 466 M C 1.289 177.588 176.300 -0.002 0.000 1.062 466 M CA 1.720 57.018 55.300 -0.003 0.000 1.105 466 M CB -0.605 31.989 32.600 -0.011 0.000 1.385 466 M HN 0.756 nan 8.290 nan 0.000 0.417 467 L N -0.929 120.296 121.223 0.004 0.000 2.456 467 L HA 0.099 4.439 4.340 0.000 0.000 0.224 467 L C 1.750 178.631 176.870 0.019 0.000 1.148 467 L CA 0.584 55.432 54.840 0.013 0.000 0.825 467 L CB -1.055 41.025 42.059 0.035 0.000 0.937 467 L HN 0.683 nan 8.230 nan 0.000 0.450 468 G N -0.769 108.038 108.800 0.013 0.000 2.217 468 G HA2 -0.223 3.737 3.960 0.000 0.000 0.246 468 G HA3 -0.223 3.737 3.960 0.000 0.000 0.246 468 G C 0.594 175.500 174.900 0.009 0.000 0.990 468 G CA -0.106 45.000 45.100 0.010 0.000 0.627 468 G HN 0.533 nan 8.290 nan 0.000 0.522 469 G N 0.226 109.037 108.800 0.017 0.000 2.582 469 G HA2 0.749 4.709 3.960 0.000 0.000 0.232 469 G HA3 0.749 4.709 3.960 0.000 0.000 0.232 469 G C 0.608 175.510 174.900 0.003 0.000 1.458 469 G CA 0.411 45.519 45.100 0.013 0.000 1.062 469 G HN 1.516 nan 8.290 nan 0.000 0.566 470 A N -0.823 121.997 122.820 -0.000 0.000 2.340 470 A HA 0.657 4.978 4.320 0.000 0.000 0.268 470 A C 0.369 177.960 177.584 0.012 0.000 1.100 470 A CA -0.377 51.657 52.037 -0.006 0.000 0.803 470 A CB 0.490 19.475 19.000 -0.025 0.000 1.043 470 A HN 0.598 nan 8.150 nan 0.000 0.488 471 R N 2.802 123.312 120.500 0.016 0.000 2.422 471 R HA 0.451 4.792 4.340 0.000 0.000 0.307 471 R C -1.452 174.872 176.300 0.039 0.000 1.004 471 R CA -0.482 55.634 56.100 0.027 0.000 0.882 471 R CB 0.681 30.996 30.300 0.025 0.000 1.164 471 R HN 0.709 nan 8.270 nan 0.000 0.489 472 M N 3.453 123.079 119.600 0.045 0.000 2.149 472 M HA 0.271 4.751 4.480 0.000 0.000 0.342 472 M C -0.551 175.786 176.300 0.060 0.000 1.068 472 M CA -0.402 54.935 55.300 0.062 0.000 0.991 472 M CB 1.313 33.947 32.600 0.057 0.000 1.596 472 M HN 0.565 nan 8.290 nan 0.000 0.439 473 E N 3.077 123.316 120.200 0.065 0.000 2.113 473 E HA 0.498 4.849 4.350 0.000 0.000 0.273 473 E C -1.476 175.145 176.600 0.036 0.000 0.924 473 E CA -0.515 55.928 56.400 0.071 0.000 0.764 473 E CB 1.326 31.078 29.700 0.088 0.000 1.104 473 E HN 0.482 nan 8.360 nan 0.000 0.406 474 V N 6.800 126.726 119.914 0.021 0.000 2.383 474 V HA 0.363 4.483 4.120 0.000 0.000 0.275 474 V C 0.038 176.074 176.094 -0.097 0.000 1.036 474 V CA -0.435 61.811 62.300 -0.091 0.000 0.889 474 V CB 0.994 32.758 31.823 -0.098 0.000 0.985 474 V HN 0.660 nan 8.190 nan 0.000 0.459 475 I N 5.326 125.756 120.570 -0.234 0.000 2.436 475 I HA 0.491 4.662 4.170 0.000 0.000 0.289 475 I C -1.021 174.922 176.117 -0.290 0.000 1.010 475 I CA -0.261 60.905 61.300 -0.224 0.000 1.098 475 I CB 1.743 39.636 38.000 -0.178 0.000 1.266 475 I HN 0.391 nan 8.210 nan 0.000 0.434 476 F N 3.610 123.559 119.950 -0.001 0.000 2.444 476 F HA 0.650 5.177 4.527 0.000 0.000 0.342 476 F C 0.927 176.779 175.800 0.087 0.000 1.121 476 F CA -0.368 57.695 58.000 0.105 0.000 0.997 476 F CB 1.871 40.980 39.000 0.182 0.000 1.130 476 F HN 0.458 nan 8.300 nan 0.000 0.454 477 G N 0.941 109.915 108.800 0.290 0.000 2.641 477 G HA2 0.479 4.439 3.960 0.000 0.000 0.239 477 G HA3 0.479 4.439 3.960 0.000 0.000 0.239 477 G C -0.132 174.800 174.900 0.054 0.000 1.402 477 G CA -1.007 44.085 45.100 -0.014 0.000 1.046 477 G HN 0.699 nan 8.290 nan 0.000 0.565 478 R N -0.918 119.545 120.500 -0.062 0.000 3.516 478 R HA -0.132 4.208 4.340 0.000 0.000 0.271 478 R C 0.881 177.176 176.300 -0.008 0.000 1.098 478 R CA 0.537 56.641 56.100 0.007 0.000 0.732 478 R CB -0.965 29.386 30.300 0.085 0.000 1.152 478 R HN 0.424 nan 8.270 nan 0.000 0.455 479 Q N -0.634 119.128 119.800 -0.063 0.000 2.403 479 Q HA 0.091 4.431 4.340 0.000 0.000 0.203 479 Q C 0.574 176.536 176.000 -0.063 0.000 0.932 479 Q CA 0.816 56.569 55.803 -0.084 0.000 0.945 479 Q CB 0.346 29.041 28.738 -0.071 0.000 1.045 479 Q HN 0.619 nan 8.270 nan 0.000 0.511 480 H N 0.000 119.021 119.070 -0.082 0.000 2.539 480 H HA 0.000 4.556 4.556 0.000 0.000 0.296 480 H CA 0.000 56.012 56.048 -0.060 0.000 1.023 480 H CB 0.000 29.737 29.762 -0.042 0.000 1.292 480 H HN 0.000 nan 8.280 nan 0.000 0.496