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 3o7x_1_B DATA FIRST_RESID 386 DATA SEQUENCE SNDCVLDVMH AIYQQNKEHF QDECTKLLVG NIVITRYNNR TYRIDDVDWN DATA SEQUENCE KTPKDSFTMS DGKEITFLEY YSKNYGITVK EEDQPLLIHR PXXXXXXXXX DATA SEQUENCE XXXGEILLLP ELSFMT 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 386 S HA 0.000 nan 4.470 nan 0.000 0.327 386 S C 0.000 174.598 174.600 -0.003 0.000 1.055 386 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 386 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 387 N N 1.365 120.063 118.700 -0.002 0.000 1.938 387 N HA 0.118 4.858 4.740 0.000 0.000 0.225 387 N C -1.412 174.097 175.510 -0.002 0.000 1.400 387 N CA 0.040 53.088 53.050 -0.002 0.000 0.772 387 N CB 0.608 39.095 38.487 -0.001 0.000 1.124 387 N HN 0.064 nan 8.380 nan 0.000 0.513 388 D N 0.618 121.017 120.400 -0.002 0.000 2.329 388 D HA 0.069 4.709 4.640 0.000 0.000 0.246 388 D C 0.181 176.476 176.300 -0.008 0.000 1.111 388 D CA -0.184 53.815 54.000 -0.001 0.000 0.941 388 D CB 1.716 42.518 40.800 0.003 0.000 1.169 388 D HN 0.228 nan 8.370 nan 0.000 0.441 389 C N 1.799 121.093 119.300 -0.009 0.000 2.597 389 C HA -0.030 4.430 4.460 0.000 0.000 0.412 389 C C 2.175 177.144 174.990 -0.036 0.000 1.348 389 C CA -0.463 58.543 59.018 -0.020 0.000 1.769 389 C CB -0.195 27.535 27.740 -0.017 0.000 2.641 389 C HN 0.433 nan 8.230 nan 0.000 0.612 390 V N 6.075 125.960 119.914 -0.048 0.000 2.453 390 V HA -0.153 3.967 4.120 0.000 0.000 0.247 390 V C 2.254 178.282 176.094 -0.109 0.000 1.048 390 V CA 1.795 64.058 62.300 -0.061 0.000 1.049 390 V CB -0.773 31.018 31.823 -0.053 0.000 0.672 390 V HN 0.930 nan 8.190 nan 0.000 0.457 391 L N -0.103 121.032 121.223 -0.147 0.000 2.079 391 L HA -0.223 4.117 4.340 0.000 0.000 0.210 391 L C 2.307 178.921 176.870 -0.428 0.000 1.081 391 L CA 1.873 56.533 54.840 -0.299 0.000 0.752 391 L CB -0.467 41.436 42.059 -0.260 0.000 0.896 391 L HN 0.431 nan 8.230 nan 0.000 0.433 392 D N -0.857 119.442 120.400 -0.169 0.000 2.117 392 D HA -0.141 4.499 4.640 0.000 0.000 0.198 392 D C 2.256 178.560 176.300 0.007 0.000 0.982 392 D CA 1.048 55.038 54.000 -0.016 0.000 0.828 392 D CB -0.132 40.691 40.800 0.038 0.000 0.967 392 D HN 0.186 nan 8.370 nan 0.000 0.464 393 V N 1.467 121.365 119.914 -0.026 0.000 2.255 393 V HA -0.293 3.827 4.120 0.000 0.000 0.247 393 V C 2.646 178.741 176.094 0.001 0.000 1.051 393 V CA 1.560 63.857 62.300 -0.005 0.000 1.018 393 V CB -0.496 31.317 31.823 -0.017 0.000 0.641 393 V HN 0.188 nan 8.190 nan 0.000 0.445 394 M N -1.139 118.430 119.600 -0.052 0.000 2.089 394 M HA -0.247 4.233 4.480 0.000 0.000 0.257 394 M C 2.312 178.649 176.300 0.061 0.000 1.071 394 M CA 2.068 57.347 55.300 -0.036 0.000 1.096 394 M CB -0.842 31.686 32.600 -0.120 0.000 1.330 394 M HN 0.419 nan 8.290 nan 0.000 0.403 395 H N -0.046 119.037 119.070 0.022 0.000 2.289 395 H HA -0.139 4.417 4.556 0.000 0.000 0.294 395 H C 2.219 177.610 175.328 0.105 0.000 1.095 395 H CA 2.065 58.139 56.048 0.044 0.000 1.256 395 H CB -0.775 28.997 29.762 0.016 0.000 1.359 395 H HN 0.452 nan 8.280 nan 0.000 0.487 396 A N 0.568 123.509 122.820 0.201 0.000 1.969 396 A HA -0.079 4.241 4.320 0.000 0.000 0.218 396 A C 2.700 180.345 177.584 0.101 0.000 1.169 396 A CA 1.252 53.364 52.037 0.125 0.000 0.635 396 A CB -0.684 18.364 19.000 0.080 0.000 0.810 396 A HN 0.361 nan 8.150 nan 0.000 0.445 397 I N -2.014 118.616 120.570 0.101 0.000 2.546 397 I HA -0.190 3.980 4.170 0.000 0.000 0.255 397 I C 2.353 178.527 176.117 0.095 0.000 1.163 397 I CA 1.132 62.474 61.300 0.070 0.000 1.457 397 I CB -0.298 37.732 38.000 0.050 0.000 1.092 397 I HN 0.541 nan 8.210 nan 0.000 0.434 398 Y N 1.920 122.233 120.300 0.021 0.000 2.109 398 Y HA -0.331 4.219 4.550 0.000 0.000 0.285 398 Y C 2.721 178.623 175.900 0.004 0.000 1.131 398 Y CA 1.917 60.025 58.100 0.013 0.000 1.121 398 Y CB -0.445 38.039 38.460 0.040 0.000 0.987 398 Y HN 0.035 nan 8.280 nan 0.000 0.495 399 Q N 0.649 120.495 119.800 0.076 0.000 2.217 399 Q HA -0.264 4.076 4.340 0.000 0.000 0.209 399 Q C 2.050 177.997 176.000 -0.089 0.000 0.988 399 Q CA 2.376 58.159 55.803 -0.034 0.000 0.878 399 Q CB -0.265 28.508 28.738 0.059 0.000 0.909 399 Q HN 0.720 nan 8.270 nan 0.000 0.424 400 Q N -0.973 118.799 119.800 -0.048 0.000 2.062 400 Q HA -0.038 4.302 4.340 0.000 0.000 0.196 400 Q C 1.624 177.587 176.000 -0.062 0.000 0.967 400 Q CA 1.170 56.947 55.803 -0.042 0.000 0.832 400 Q CB -0.117 28.611 28.738 -0.017 0.000 0.899 400 Q HN 0.439 nan 8.270 nan 0.000 0.442 401 N N 0.500 119.145 118.700 -0.091 0.000 2.635 401 N HA -0.135 4.605 4.740 0.000 0.000 0.191 401 N C 1.369 176.809 175.510 -0.116 0.000 1.155 401 N CA 0.582 53.577 53.050 -0.091 0.000 0.927 401 N CB 0.207 38.635 38.487 -0.097 0.000 0.976 401 N HN 0.099 nan 8.380 nan 0.000 0.448 402 K N 0.323 120.609 120.400 -0.191 0.000 2.172 402 K HA 0.029 4.349 4.320 0.000 0.000 0.203 402 K C 1.308 177.845 176.600 -0.105 0.000 1.040 402 K CA 0.518 56.683 56.287 -0.203 0.000 0.974 402 K CB 0.183 32.476 32.500 -0.344 0.000 0.857 402 K HN 0.152 nan 8.250 nan 0.000 0.464 403 E N -0.251 119.879 120.200 -0.116 0.000 2.085 403 E HA -0.273 4.077 4.350 0.000 0.000 0.194 403 E C 1.901 178.445 176.600 -0.093 0.000 0.994 403 E CA 1.715 58.039 56.400 -0.127 0.000 0.801 403 E CB -0.241 29.414 29.700 -0.076 0.000 0.743 403 E HN 0.445 nan 8.360 nan 0.000 0.453 404 H N -0.171 118.844 119.070 -0.091 0.000 2.421 404 H HA -0.158 4.398 4.556 0.000 0.000 0.298 404 H C 1.833 177.130 175.328 -0.053 0.000 1.087 404 H CA 1.569 57.580 56.048 -0.061 0.000 1.330 404 H CB -0.137 29.606 29.762 -0.031 0.000 1.388 404 H HN 0.200 nan 8.280 nan 0.000 0.526 405 F N 1.172 121.031 119.950 -0.151 0.000 2.084 405 F HA -0.120 4.407 4.527 0.000 0.000 0.296 405 F C 2.249 177.862 175.800 -0.312 0.000 1.111 405 F CA 1.732 59.609 58.000 -0.205 0.000 1.224 405 F CB -0.533 38.354 39.000 -0.187 0.000 0.991 405 F HN 0.220 nan 8.300 nan 0.000 0.471 406 Q N 0.066 119.344 119.800 -0.871 0.000 2.050 406 Q HA -0.213 4.127 4.340 0.000 0.000 0.202 406 Q C 1.725 177.437 176.000 -0.480 0.000 0.980 406 Q CA 1.794 56.905 55.803 -1.154 0.000 0.840 406 Q CB -0.430 27.390 28.738 -1.530 0.000 0.898 406 Q HN 0.398 nan 8.270 nan 0.000 0.424 407 D N 0.266 120.453 120.400 -0.355 0.000 2.311 407 D HA -0.160 4.480 4.640 0.000 0.000 0.212 407 D C 1.390 177.552 176.300 -0.231 0.000 0.972 407 D CA 0.896 54.768 54.000 -0.213 0.000 0.887 407 D CB -0.024 40.667 40.800 -0.182 0.000 0.915 407 D HN 0.366 nan 8.370 nan 0.000 0.497 408 E N -0.759 119.240 120.200 -0.336 0.000 2.276 408 E HA -0.044 4.306 4.350 0.000 0.000 0.193 408 E C 1.493 177.986 176.600 -0.178 0.000 0.983 408 E CA 0.228 56.463 56.400 -0.276 0.000 0.861 408 E CB 0.182 29.685 29.700 -0.329 0.000 0.817 408 E HN 0.167 nan 8.360 nan 0.000 0.485 409 C N 0.653 119.826 119.300 -0.213 0.000 2.500 409 C HA -0.074 4.386 4.460 0.000 0.000 0.279 409 C C 2.995 177.974 174.990 -0.018 0.000 1.288 409 C CA 1.527 60.492 59.018 -0.088 0.000 1.710 409 C CB -0.951 26.772 27.740 -0.028 0.000 2.052 409 C HN 0.678 nan 8.230 nan 0.000 0.488 410 T N 0.105 114.678 114.554 0.031 0.000 2.708 410 T HA -0.263 4.087 4.350 0.000 0.000 0.266 410 T C 1.743 176.434 174.700 -0.015 0.000 1.037 410 T CA 1.743 63.856 62.100 0.022 0.000 1.146 410 T CB -0.499 68.415 68.868 0.076 0.000 0.865 410 T HN 0.626 nan 8.240 nan 0.000 0.435 411 K N 0.578 120.957 120.400 -0.035 0.000 2.519 411 K HA 0.079 4.399 4.320 0.000 0.000 0.196 411 K C 1.941 178.523 176.600 -0.030 0.000 1.041 411 K CA 0.770 57.036 56.287 -0.036 0.000 0.954 411 K CB -0.181 32.286 32.500 -0.054 0.000 0.774 411 K HN 0.539 nan 8.250 nan 0.000 0.480 412 L N -0.248 120.956 121.223 -0.032 0.000 2.642 412 L HA 0.094 4.434 4.340 0.000 0.000 0.233 412 L C 1.261 178.118 176.870 -0.021 0.000 1.077 412 L CA 0.011 54.837 54.840 -0.023 0.000 0.879 412 L CB 0.258 42.303 42.059 -0.023 0.000 1.151 412 L HN 0.052 nan 8.230 nan 0.000 0.495 413 L N -0.747 120.460 121.223 -0.027 0.000 2.347 413 L HA 0.244 4.584 4.340 0.000 0.000 0.196 413 L C 0.851 177.704 176.870 -0.029 0.000 1.072 413 L CA 0.717 55.537 54.840 -0.033 0.000 0.817 413 L CB -0.076 41.949 42.059 -0.056 0.000 1.029 413 L HN -0.232 nan 8.230 nan 0.000 0.478 414 V N 1.492 121.389 119.914 -0.027 0.000 2.555 414 V HA 0.265 4.385 4.120 0.000 0.000 0.299 414 V C 1.408 177.497 176.094 -0.009 0.000 1.012 414 V CA 1.415 63.705 62.300 -0.017 0.000 1.180 414 V CB -0.311 31.504 31.823 -0.012 0.000 0.887 414 V HN 0.737 nan 8.190 nan 0.000 0.476 415 G N 4.145 112.944 108.800 -0.003 0.000 2.339 415 G HA2 -0.199 3.761 3.960 0.000 0.000 0.209 415 G HA3 -0.199 3.761 3.960 0.000 0.000 0.209 415 G C 0.203 175.101 174.900 -0.004 0.000 1.015 415 G CA -0.022 45.078 45.100 0.000 0.000 0.635 415 G HN 0.618 nan 8.290 nan 0.000 0.499 416 N N 0.810 119.505 118.700 -0.009 0.000 2.379 416 N HA 0.631 5.371 4.740 0.000 0.000 0.260 416 N C 0.178 175.678 175.510 -0.016 0.000 1.254 416 N CA -0.209 52.834 53.050 -0.011 0.000 0.958 416 N CB 0.578 39.060 38.487 -0.009 0.000 1.208 416 N HN 0.212 nan 8.380 nan 0.000 0.532 417 I N 1.004 121.564 120.570 -0.017 0.000 2.412 417 I HA 0.360 4.530 4.170 0.000 0.000 0.296 417 I C -0.006 176.108 176.117 -0.006 0.000 0.987 417 I CA -0.773 60.511 61.300 -0.026 0.000 1.180 417 I CB 0.928 38.903 38.000 -0.041 0.000 1.340 417 I HN 0.150 nan 8.210 nan 0.000 0.455 418 V N 4.842 124.762 119.914 0.009 0.000 3.019 418 V HA 0.641 4.761 4.120 0.000 0.000 0.317 418 V C -0.226 175.903 176.094 0.058 0.000 1.094 418 V CA -0.890 61.439 62.300 0.049 0.000 1.000 418 V CB 2.554 34.413 31.823 0.060 0.000 1.060 418 V HN 0.481 nan 8.190 nan 0.000 0.443 419 I N 1.278 121.911 120.570 0.106 0.000 2.411 419 I HA 0.348 4.518 4.170 0.000 0.000 0.284 419 I C 0.297 176.515 176.117 0.169 0.000 1.012 419 I CA -0.441 60.906 61.300 0.078 0.000 1.119 419 I CB 1.936 39.959 38.000 0.038 0.000 1.261 419 I HN 0.783 nan 8.210 nan 0.000 0.448 420 T N 1.790 116.415 114.554 0.119 0.000 2.771 420 T HA 0.125 4.475 4.350 0.000 0.000 0.277 420 T C 1.019 175.661 174.700 -0.096 0.000 0.919 420 T CA -0.484 61.658 62.100 0.071 0.000 1.163 420 T CB 0.525 69.351 68.868 -0.069 0.000 0.876 420 T HN 0.618 nan 8.240 nan 0.000 0.545 421 R N 2.268 122.855 120.500 0.146 0.000 2.189 421 R HA -0.084 4.256 4.340 0.000 0.000 0.223 421 R C 1.648 177.951 176.300 0.006 0.000 1.092 421 R CA 1.163 57.275 56.100 0.021 0.000 0.989 421 R CB -0.497 29.740 30.300 -0.106 0.000 0.876 421 R HN 0.953 nan 8.270 nan 0.000 0.457 422 Y N -0.666 119.660 120.300 0.042 0.000 2.632 422 Y HA 0.131 4.681 4.550 0.000 0.000 0.301 422 Y C 0.261 176.171 175.900 0.017 0.000 1.172 422 Y CA 0.499 58.601 58.100 0.004 0.000 1.328 422 Y CB -0.167 38.248 38.460 -0.075 0.000 1.016 422 Y HN 0.148 nan 8.280 nan 0.000 0.529 423 N N -1.657 116.789 118.700 -0.422 0.000 2.228 423 N HA -0.008 4.732 4.740 0.000 0.000 0.237 423 N C -0.512 174.886 175.510 -0.187 0.000 1.382 423 N CA -0.032 52.870 53.050 -0.246 0.000 0.787 423 N CB -1.204 37.120 38.487 -0.272 0.000 1.320 423 N HN 0.127 nan 8.380 nan 0.000 0.507 424 N N 0.357 118.953 118.700 -0.173 0.000 2.650 424 N HA -0.207 4.533 4.740 0.000 0.000 0.249 424 N C -0.454 174.963 175.510 -0.155 0.000 1.155 424 N CA 0.793 53.764 53.050 -0.131 0.000 0.747 424 N CB -0.537 37.897 38.487 -0.089 0.000 1.132 424 N HN 0.507 nan 8.380 nan 0.000 0.564 425 R N -0.287 120.094 120.500 -0.198 0.000 2.574 425 R HA 0.543 4.883 4.340 0.000 0.000 0.266 425 R C 0.556 176.625 176.300 -0.386 0.000 1.157 425 R CA -0.065 55.861 56.100 -0.290 0.000 1.187 425 R CB 0.467 30.612 30.300 -0.259 0.000 1.179 425 R HN 0.128 nan 8.270 nan 0.000 0.600 426 T N 0.699 114.818 114.554 -0.726 0.000 3.172 426 T HA 0.566 4.916 4.350 0.000 0.000 0.320 426 T C -1.780 172.424 174.700 -0.827 0.000 1.085 426 T CA -0.512 61.255 62.100 -0.555 0.000 1.052 426 T CB 0.310 68.999 68.868 -0.298 0.000 1.107 426 T HN 0.346 nan 8.240 nan 0.000 0.458 427 Y N 1.598 121.795 120.300 -0.173 0.000 2.605 427 Y HA 0.672 5.222 4.550 -0.000 0.000 0.343 427 Y C 0.199 175.899 175.900 -0.334 0.000 1.036 427 Y CA -1.322 56.558 58.100 -0.368 0.000 1.065 427 Y CB 1.491 39.736 38.460 -0.360 0.000 1.288 427 Y HN 0.404 nan 8.280 nan 0.000 0.481 428 R N 2.548 122.851 120.500 -0.329 0.000 2.265 428 R HA 0.513 4.853 4.340 0.000 0.000 0.328 428 R C -1.329 174.953 176.300 -0.029 0.000 0.969 428 R CA -0.456 55.568 56.100 -0.127 0.000 0.832 428 R CB 0.446 30.706 30.300 -0.066 0.000 1.139 428 R HN 0.814 nan 8.270 nan 0.000 0.457 429 I N 5.000 125.567 120.570 -0.003 0.000 2.533 429 I HA -0.054 4.116 4.170 0.000 0.000 0.284 429 I C 0.545 176.678 176.117 0.027 0.000 1.109 429 I CA 0.184 61.492 61.300 0.012 0.000 1.412 429 I CB 0.884 38.867 38.000 -0.028 0.000 1.396 429 I HN 0.607 nan 8.210 nan 0.000 0.543 430 D N 3.557 123.983 120.400 0.043 0.000 2.380 430 D HA 0.122 4.762 4.640 0.000 0.000 0.212 430 D C 0.253 176.549 176.300 -0.007 0.000 1.021 430 D CA 0.814 54.831 54.000 0.029 0.000 0.884 430 D CB 0.591 41.418 40.800 0.044 0.000 1.001 430 D HN 0.489 nan 8.370 nan 0.000 0.506 431 D N -0.717 119.663 120.400 -0.034 0.000 2.622 431 D HA 0.263 4.903 4.640 0.000 0.000 0.255 431 D C -1.345 174.871 176.300 -0.141 0.000 1.246 431 D CA -0.472 53.490 54.000 -0.064 0.000 0.795 431 D CB 3.114 43.883 40.800 -0.051 0.000 1.369 431 D HN -0.340 nan 8.370 nan 0.000 0.425 432 V N 1.616 121.403 119.914 -0.210 0.000 2.540 432 V HA 0.291 4.411 4.120 0.000 0.000 0.302 432 V C -0.551 175.245 176.094 -0.498 0.000 1.035 432 V CA -0.729 61.295 62.300 -0.460 0.000 0.873 432 V CB 1.803 33.176 31.823 -0.749 0.000 0.992 432 V HN 0.415 nan 8.190 nan 0.000 0.428 433 D N 3.182 123.312 120.400 -0.450 0.000 2.456 433 D HA 0.251 4.891 4.640 0.000 0.000 0.219 433 D C 0.333 176.457 176.300 -0.294 0.000 1.126 433 D CA -0.307 53.530 54.000 -0.272 0.000 0.890 433 D CB 0.743 41.447 40.800 -0.161 0.000 1.025 433 D HN 0.535 nan 8.370 nan 0.000 0.511 434 W N 2.144 123.417 121.300 -0.045 0.000 2.678 434 W HA 0.030 4.690 4.660 0.000 0.000 0.256 434 W C 1.477 177.986 176.519 -0.016 0.000 1.280 434 W CA -0.315 57.011 57.345 -0.031 0.000 1.345 434 W CB 0.119 29.564 29.460 -0.025 0.000 1.118 434 W HN 0.327 nan 8.180 nan 0.000 0.629 435 N N 0.264 119.062 118.700 0.164 0.000 2.398 435 N HA 0.043 4.783 4.740 0.000 0.000 0.188 435 N C 0.101 175.648 175.510 0.061 0.000 1.122 435 N CA 0.636 53.752 53.050 0.110 0.000 0.866 435 N CB 0.043 38.584 38.487 0.090 0.000 0.970 435 N HN 0.157 nan 8.380 nan 0.000 0.462 436 K N -0.582 119.827 120.400 0.016 0.000 2.295 436 K HA 0.511 4.831 4.320 0.000 0.000 0.239 436 K C -0.628 175.933 176.600 -0.065 0.000 0.991 436 K CA -0.470 55.805 56.287 -0.019 0.000 0.845 436 K CB 2.298 34.766 32.500 -0.054 0.000 1.197 436 K HN -0.217 nan 8.250 nan 0.000 0.441 437 T N 0.404 114.915 114.554 -0.072 0.000 2.889 437 T HA 0.267 4.617 4.350 0.000 0.000 0.315 437 T C -2.423 172.219 174.700 -0.096 0.000 1.291 437 T CA -1.659 60.391 62.100 -0.084 0.000 1.028 437 T CB 1.389 70.259 68.868 0.003 0.000 1.235 437 T HN 0.176 nan 8.240 nan 0.000 0.491 438 P HA -0.014 nan 4.420 nan 0.000 0.224 438 P C 0.808 178.254 177.300 0.243 0.000 1.142 438 P CA 1.079 64.188 63.100 0.015 0.000 0.778 438 P CB 0.143 31.846 31.700 0.004 0.000 0.764 439 K N -1.275 119.222 120.400 0.162 0.000 2.305 439 K HA 0.001 4.321 4.320 0.000 0.000 0.199 439 K C 0.552 177.280 176.600 0.213 0.000 1.047 439 K CA 0.270 56.657 56.287 0.168 0.000 0.976 439 K CB -0.213 32.348 32.500 0.100 0.000 0.765 439 K HN 0.207 nan 8.250 nan 0.000 0.474 440 D N 1.156 121.716 120.400 0.266 0.000 2.362 440 D HA 0.012 4.652 4.640 0.000 0.000 0.238 440 D C 0.247 176.789 176.300 0.404 0.000 1.212 440 D CA 0.379 54.564 54.000 0.309 0.000 0.902 440 D CB 0.877 41.870 40.800 0.323 0.000 1.180 440 D HN 0.071 nan 8.370 nan 0.000 0.445 441 S N -0.584 115.238 115.700 0.204 0.000 2.677 441 S HA 0.826 5.296 4.470 0.000 0.000 0.304 441 S C -0.608 173.958 174.600 -0.057 0.000 1.108 441 S CA -0.968 57.201 58.200 -0.051 0.000 0.944 441 S CB 1.278 64.398 63.200 -0.134 0.000 1.127 441 S HN 0.434 nan 8.310 nan 0.000 0.511 442 F N -1.594 118.128 119.950 -0.380 0.000 2.620 442 F HA 0.827 5.354 4.527 -0.000 0.000 0.320 442 F C -0.651 175.025 175.800 -0.207 0.000 1.069 442 F CA -0.964 56.863 58.000 -0.287 0.000 0.953 442 F CB 1.163 39.911 39.000 -0.420 0.000 1.322 442 F HN 0.447 nan 8.300 nan 0.000 0.479 443 T N 3.353 117.900 114.554 -0.011 0.000 2.743 443 T HA 0.436 4.786 4.350 0.000 0.000 0.292 443 T C 0.119 174.817 174.700 -0.003 0.000 0.972 443 T CA -0.454 61.601 62.100 -0.076 0.000 0.967 443 T CB 0.837 69.688 68.868 -0.029 0.000 0.926 443 T HN 0.544 nan 8.240 nan 0.000 0.459 444 M N 1.387 120.943 119.600 -0.073 0.000 1.801 444 M HA 0.155 4.635 4.480 0.000 0.000 0.198 444 M C 2.367 178.666 176.300 -0.003 0.000 1.248 444 M CA -0.296 55.003 55.300 -0.002 0.000 0.893 444 M CB 0.181 32.763 32.600 -0.030 0.000 1.199 444 M HN 0.731 nan 8.290 nan 0.000 0.482 445 S N 0.243 115.946 115.700 0.006 0.000 2.359 445 S HA -0.177 4.293 4.470 0.000 0.000 0.224 445 S C 1.118 175.714 174.600 -0.007 0.000 1.035 445 S CA 1.715 59.917 58.200 0.004 0.000 1.018 445 S CB -0.673 62.532 63.200 0.008 0.000 0.876 445 S HN 0.823 nan 8.310 nan 0.000 0.448 446 D N 0.037 120.428 120.400 -0.014 0.000 2.339 446 D HA 0.308 4.948 4.640 0.000 0.000 0.217 446 D C 1.413 177.698 176.300 -0.025 0.000 1.050 446 D CA 0.695 54.685 54.000 -0.017 0.000 0.856 446 D CB -0.222 40.568 40.800 -0.018 0.000 0.922 446 D HN 0.666 nan 8.370 nan 0.000 0.518 447 G N 0.649 109.430 108.800 -0.032 0.000 2.284 447 G HA2 -0.289 3.671 3.960 0.000 0.000 0.216 447 G HA3 -0.289 3.671 3.960 0.000 0.000 0.216 447 G C 0.250 175.112 174.900 -0.064 0.000 1.009 447 G CA -0.038 45.038 45.100 -0.040 0.000 0.625 447 G HN 0.559 nan 8.290 nan 0.000 0.501 448 K N 1.936 122.294 120.400 -0.071 0.000 2.504 448 K HA 0.145 4.465 4.320 0.000 0.000 0.278 448 K C 0.083 176.587 176.600 -0.161 0.000 1.025 448 K CA 0.675 56.903 56.287 -0.098 0.000 1.093 448 K CB 0.074 32.521 32.500 -0.089 0.000 0.873 448 K HN 0.521 nan 8.250 nan 0.000 0.483 449 E N 3.790 123.887 120.200 -0.171 0.000 2.248 449 E HA 0.446 4.796 4.350 0.000 0.000 0.272 449 E C -0.515 175.894 176.600 -0.318 0.000 1.008 449 E CA -0.749 55.497 56.400 -0.256 0.000 0.856 449 E CB 1.646 31.242 29.700 -0.174 0.000 1.120 449 E HN 0.519 nan 8.360 nan 0.000 0.397 450 I N 1.039 121.298 120.570 -0.519 0.000 2.743 450 I HA 0.137 4.307 4.170 0.000 0.000 0.292 450 I C -0.619 175.189 176.117 -0.515 0.000 1.343 450 I CA -0.446 60.571 61.300 -0.471 0.000 1.038 450 I CB 2.114 39.824 38.000 -0.483 0.000 1.311 450 I HN 0.617 nan 8.210 nan 0.000 0.426 451 T N 2.570 117.011 114.554 -0.188 0.000 2.913 451 T HA 0.284 4.634 4.350 0.000 0.000 0.297 451 T C 0.920 175.707 174.700 0.146 0.000 1.029 451 T CA -0.154 61.939 62.100 -0.011 0.000 1.104 451 T CB 0.644 69.575 68.868 0.104 0.000 0.964 451 T HN 0.416 nan 8.240 nan 0.000 0.532 452 F N 0.727 120.885 119.950 0.348 0.000 2.250 452 F HA 0.009 4.536 4.527 0.000 0.000 0.301 452 F C 2.182 178.292 175.800 0.517 0.000 1.077 452 F CA 0.907 59.225 58.000 0.530 0.000 1.348 452 F CB -0.850 38.394 39.000 0.406 0.000 1.040 452 F HN 0.455 nan 8.300 nan 0.000 0.509 453 L N -0.254 121.250 121.223 0.468 0.000 2.017 453 L HA -0.204 4.136 4.340 0.000 0.000 0.208 453 L C 2.332 179.366 176.870 0.273 0.000 1.073 453 L CA 1.579 56.604 54.840 0.309 0.000 0.745 453 L CB -0.691 41.482 42.059 0.191 0.000 0.894 453 L HN 0.163 nan 8.230 nan 0.000 0.432 454 E N -0.752 119.579 120.200 0.217 0.000 2.047 454 E HA -0.261 4.089 4.350 0.000 0.000 0.191 454 E C 2.061 178.760 176.600 0.165 0.000 0.987 454 E CA 1.293 57.778 56.400 0.142 0.000 0.799 454 E CB -0.332 29.412 29.700 0.072 0.000 0.752 454 E HN 0.406 nan 8.360 nan 0.000 0.449 455 Y N 0.359 120.725 120.300 0.109 0.000 2.241 455 Y HA -0.319 4.231 4.550 0.000 0.000 0.286 455 Y C 1.560 177.483 175.900 0.038 0.000 1.166 455 Y CA 1.628 59.769 58.100 0.070 0.000 1.203 455 Y CB -0.230 38.339 38.460 0.183 0.000 0.977 455 Y HN 0.066 nan 8.280 nan 0.000 0.529 456 Y N -0.737 119.632 120.300 0.114 0.000 2.448 456 Y HA -0.071 4.479 4.550 0.000 0.000 0.289 456 Y C 2.802 178.719 175.900 0.028 0.000 1.114 456 Y CA 1.034 59.169 58.100 0.059 0.000 1.235 456 Y CB -0.214 38.305 38.460 0.099 0.000 1.045 456 Y HN 0.261 nan 8.280 nan 0.000 0.554 457 S N -0.358 115.433 115.700 0.152 0.000 2.425 457 S HA -0.048 4.422 4.470 0.000 0.000 0.225 457 S C 2.072 176.678 174.600 0.010 0.000 1.024 457 S CA 0.874 59.125 58.200 0.084 0.000 0.951 457 S CB -0.451 62.795 63.200 0.077 0.000 0.796 457 S HN 0.336 nan 8.310 nan 0.000 0.498 458 K N 2.239 122.611 120.400 -0.046 0.000 2.044 458 K HA 0.177 4.497 4.320 0.000 0.000 0.204 458 K C 1.825 178.309 176.600 -0.194 0.000 1.045 458 K CA 1.259 57.489 56.287 -0.095 0.000 0.951 458 K CB -1.531 30.919 32.500 -0.083 0.000 0.738 458 K HN 0.644 nan 8.250 nan 0.000 0.443 459 N N -1.385 117.086 118.700 -0.381 0.000 2.354 459 N HA -0.003 4.737 4.740 0.000 0.000 0.179 459 N C 0.702 175.782 175.510 -0.717 0.000 1.021 459 N CA 1.289 53.951 53.050 -0.647 0.000 0.887 459 N CB 0.143 37.979 38.487 -1.086 0.000 0.974 459 N HN 0.576 nan 8.380 nan 0.000 0.437 460 Y N -1.070 119.145 120.300 -0.141 0.000 2.499 460 Y HA 0.282 4.832 4.550 0.000 0.000 0.253 460 Y C 1.262 177.161 175.900 -0.000 0.000 1.105 460 Y CA -0.237 57.844 58.100 -0.031 0.000 1.240 460 Y CB 0.984 39.441 38.460 -0.005 0.000 1.289 460 Y HN -0.091 nan 8.280 nan 0.000 0.534 461 G N 2.008 110.863 108.800 0.092 0.000 2.305 461 G HA2 -0.304 3.656 3.960 0.000 0.000 0.287 461 G HA3 -0.304 3.656 3.960 0.000 0.000 0.287 461 G C -0.215 174.743 174.900 0.095 0.000 1.036 461 G CA 0.309 45.453 45.100 0.074 0.000 0.887 461 G HN 0.370 nan 8.290 nan 0.000 0.505 462 I N 0.635 121.277 120.570 0.121 0.000 2.404 462 I HA 0.320 4.490 4.170 0.000 0.000 0.293 462 I C 0.254 176.415 176.117 0.072 0.000 0.992 462 I CA -0.656 60.696 61.300 0.087 0.000 1.149 462 I CB 1.940 39.974 38.000 0.057 0.000 1.315 462 I HN 0.043 nan 8.210 nan 0.000 0.446 463 T N 5.545 120.124 114.554 0.041 0.000 2.781 463 T HA 0.263 4.613 4.350 0.000 0.000 0.305 463 T C 0.031 174.734 174.700 0.005 0.000 1.001 463 T CA -0.431 61.690 62.100 0.034 0.000 0.950 463 T CB 0.912 69.798 68.868 0.031 0.000 0.955 463 T HN 0.164 nan 8.240 nan 0.000 0.471 464 V N 4.953 124.865 119.914 -0.003 0.000 2.479 464 V HA 0.071 4.191 4.120 0.000 0.000 0.281 464 V C 1.203 177.283 176.094 -0.022 0.000 1.031 464 V CA 0.106 62.378 62.300 -0.047 0.000 1.038 464 V CB 0.753 32.536 31.823 -0.068 0.000 0.981 464 V HN 0.753 nan 8.190 nan 0.000 0.478 465 K N 2.821 123.202 120.400 -0.031 0.000 1.991 465 K HA 0.061 4.381 4.320 0.000 0.000 0.208 465 K C 0.871 177.462 176.600 -0.015 0.000 1.038 465 K CA 0.830 57.108 56.287 -0.016 0.000 0.943 465 K CB 0.009 32.500 32.500 -0.015 0.000 0.736 465 K HN 0.550 nan 8.250 nan 0.000 0.440 466 E N 2.422 122.604 120.200 -0.029 0.000 1.985 466 E HA -0.049 4.301 4.350 0.000 0.000 0.268 466 E C -0.390 176.196 176.600 -0.023 0.000 1.219 466 E CA 0.301 56.687 56.400 -0.022 0.000 0.942 466 E CB 0.288 29.970 29.700 -0.030 0.000 1.045 466 E HN 0.279 nan 8.360 nan 0.000 0.413 467 E N 1.405 121.604 120.200 -0.003 0.000 2.463 467 E HA -0.077 4.273 4.350 0.000 0.000 0.191 467 E C 0.257 176.863 176.600 0.010 0.000 1.083 467 E CA 0.118 56.522 56.400 0.007 0.000 0.872 467 E CB 0.303 30.018 29.700 0.026 0.000 0.966 467 E HN 0.191 nan 8.360 nan 0.000 0.491 468 D N 0.795 121.200 120.400 0.008 0.000 2.540 468 D HA -0.014 4.626 4.640 0.000 0.000 0.229 468 D C -0.074 176.245 176.300 0.033 0.000 1.250 468 D CA -0.047 53.970 54.000 0.027 0.000 0.817 468 D CB 0.468 41.292 40.800 0.041 0.000 1.060 468 D HN 0.155 nan 8.370 nan 0.000 0.508 469 Q N 0.273 120.068 119.800 -0.008 0.000 2.368 469 Q HA 0.483 4.823 4.340 0.000 0.000 0.237 469 Q C -2.361 173.593 176.000 -0.076 0.000 0.987 469 Q CA -1.719 54.069 55.803 -0.025 0.000 0.896 469 Q CB 0.503 29.194 28.738 -0.079 0.000 1.241 469 Q HN -0.066 nan 8.270 nan 0.000 0.485 470 P HA 0.189 nan 4.420 nan 0.000 0.277 470 P C -0.872 176.225 177.300 -0.338 0.000 1.271 470 P CA -0.484 62.455 63.100 -0.268 0.000 0.795 470 P CB 0.586 31.914 31.700 -0.621 0.000 1.101 471 L N 0.450 121.449 121.223 -0.373 0.000 2.307 471 L HA 0.414 4.754 4.340 0.000 0.000 0.284 471 L C 0.149 176.813 176.870 -0.344 0.000 1.023 471 L CA -0.868 53.756 54.840 -0.361 0.000 0.810 471 L CB 0.663 42.497 42.059 -0.375 0.000 1.231 471 L HN 0.169 nan 8.230 nan 0.000 0.423 472 L N 4.285 125.339 121.223 -0.281 0.000 2.349 472 L HA 0.430 4.770 4.340 0.000 0.000 0.275 472 L C -0.220 176.550 176.870 -0.167 0.000 1.115 472 L CA -0.161 54.541 54.840 -0.229 0.000 0.820 472 L CB 1.109 43.061 42.059 -0.177 0.000 1.135 472 L HN 0.456 nan 8.230 nan 0.000 0.445 473 I N 2.774 123.265 120.570 -0.131 0.000 2.378 473 I HA 0.273 4.443 4.170 0.000 0.000 0.291 473 I C -0.245 175.878 176.117 0.010 0.000 0.992 473 I CA -0.409 60.844 61.300 -0.079 0.000 1.154 473 I CB 1.323 39.272 38.000 -0.085 0.000 1.315 473 I HN 0.619 nan 8.210 nan 0.000 0.448 474 H N 7.178 126.189 119.070 -0.098 0.000 2.589 474 H HA 0.474 5.030 4.556 0.000 0.000 0.335 474 H C -0.972 174.335 175.328 -0.036 0.000 1.019 474 H CA -0.951 55.066 56.048 -0.051 0.000 1.213 474 H CB 1.194 30.934 29.762 -0.037 0.000 1.472 474 H HN 0.560 nan 8.280 nan 0.000 0.508 475 R N 5.967 126.302 120.500 -0.275 0.000 2.207 475 R HA 0.269 4.609 4.340 0.000 0.000 0.334 475 R C -2.341 173.692 176.300 -0.445 0.000 1.013 475 R CA -1.675 54.240 56.100 -0.309 0.000 0.858 475 R CB 1.204 31.435 30.300 -0.115 0.000 1.094 475 R HN 0.514 nan 8.270 nan 0.000 0.457 490 E N 0.085 120.226 120.200 -0.098 0.000 3.287 490 E HA 0.305 4.655 4.350 0.000 0.000 0.355 490 E C -1.762 174.764 176.600 -0.123 0.000 1.027 490 E CA -0.643 55.682 56.400 -0.126 0.000 0.840 490 E CB 1.196 30.842 29.700 -0.090 0.000 1.273 490 E HN 0.099 nan 8.360 nan 0.000 0.458 491 I N 4.403 124.887 120.570 -0.144 0.000 2.359 491 I HA 0.338 4.508 4.170 0.000 0.000 0.294 491 I C -0.341 175.693 176.117 -0.138 0.000 0.987 491 I CA -0.827 60.387 61.300 -0.144 0.000 1.225 491 I CB 0.962 38.863 38.000 -0.166 0.000 1.366 491 I HN 0.482 nan 8.210 nan 0.000 0.466 492 L N 7.423 128.566 121.223 -0.135 0.000 2.298 492 L HA 0.537 4.877 4.340 0.000 0.000 0.284 492 L C -0.158 176.663 176.870 -0.082 0.000 1.013 492 L CA -0.362 54.414 54.840 -0.107 0.000 0.824 492 L CB 1.243 43.277 42.059 -0.041 0.000 1.221 492 L HN 0.380 nan 8.230 nan 0.000 0.418 493 L N 3.979 125.131 121.223 -0.119 0.000 2.342 493 L HA 0.589 4.929 4.340 0.000 0.000 0.271 493 L C -0.228 176.561 176.870 -0.136 0.000 1.008 493 L CA -0.749 54.051 54.840 -0.067 0.000 0.818 493 L CB 2.216 44.226 42.059 -0.082 0.000 1.296 493 L HN 0.315 nan 8.230 nan 0.000 0.427 494 L N 2.655 123.790 121.223 -0.146 0.000 2.305 494 L HA 0.277 4.617 4.340 0.000 0.000 0.281 494 L C -1.582 175.168 176.870 -0.201 0.000 1.085 494 L CA -1.638 53.060 54.840 -0.237 0.000 0.813 494 L CB 1.066 42.915 42.059 -0.351 0.000 1.157 494 L HN 0.345 nan 8.230 nan 0.000 0.436 495 P HA -0.201 nan 4.420 nan 0.000 0.218 495 P C 1.278 178.435 177.300 -0.239 0.000 1.148 495 P CA 1.011 63.991 63.100 -0.200 0.000 0.822 495 P CB 0.261 31.853 31.700 -0.181 0.000 0.784 496 E N -0.341 119.723 120.200 -0.228 0.000 2.265 496 E HA -0.124 4.226 4.350 0.000 0.000 0.196 496 E C 1.288 177.716 176.600 -0.285 0.000 0.996 496 E CA 0.797 57.056 56.400 -0.235 0.000 0.832 496 E CB -0.310 29.279 29.700 -0.186 0.000 0.756 496 E HN 0.232 nan 8.360 nan 0.000 0.491 497 L N 0.236 121.312 121.223 -0.245 0.000 2.766 497 L HA 0.230 4.570 4.340 0.000 0.000 0.242 497 L C 0.180 177.040 176.870 -0.016 0.000 1.136 497 L CA -0.343 54.437 54.840 -0.099 0.000 0.933 497 L CB 0.902 42.905 42.059 -0.092 0.000 1.241 497 L HN -0.102 nan 8.230 nan 0.000 0.522 498 S N 0.090 115.666 115.700 -0.207 0.000 2.525 498 S HA 0.663 5.133 4.470 0.000 0.000 0.290 498 S C -0.679 173.707 174.600 -0.355 0.000 1.152 498 S CA -0.325 57.818 58.200 -0.096 0.000 1.072 498 S CB 1.205 64.371 63.200 -0.058 0.000 1.027 498 S HN -0.059 nan 8.310 nan 0.000 0.500 499 F N 1.225 121.185 119.950 0.016 0.000 2.563 499 F HA 0.524 5.051 4.527 -0.000 0.000 0.316 499 F C 0.535 176.333 175.800 -0.003 0.000 1.076 499 F CA -1.055 56.949 58.000 0.005 0.000 0.921 499 F CB 1.167 40.170 39.000 0.005 0.000 1.209 499 F HN 0.282 nan 8.300 nan 0.000 0.462 500 M N 0.855 120.549 119.600 0.158 0.000 2.114 500 M HA 0.464 4.944 4.480 0.000 0.000 0.280 500 M C -0.161 176.184 176.300 0.075 0.000 1.209 500 M CA 0.118 55.467 55.300 0.082 0.000 1.044 500 M CB 1.178 33.806 32.600 0.047 0.000 1.404 500 M HN 0.666 nan 8.290 nan 0.000 0.499 501 T N 0.000 114.577 114.554 0.038 0.000 3.816 501 T HA 0.000 4.350 4.350 0.000 0.000 0.228 501 T CA 0.000 62.112 62.100 0.020 0.000 1.349 501 T CB 0.000 68.871 68.868 0.005 0.000 0.612 501 T HN 0.000 nan 8.240 nan 0.000 0.658