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 2hyb_1_O DATA FIRST_RESID 4402 DATA SEQUENCE SILHTVNKSP FERNSLESCL KFATEGASVL LFEDGIYAAL AGTRVESQVT DATA SEQUENCE EALGKLKLYV LGPDLKARGF SDERVIPGIS VVDYAGFVDL TTECDTVQAW DATA SEQUENCE L 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 4402 S HA 0.000 nan 4.470 nan 0.000 0.327 4402 S C 0.000 174.595 174.600 -0.008 0.000 1.055 4402 S CA 0.000 58.209 58.200 0.016 0.000 1.107 4402 S CB 0.000 63.217 63.200 0.029 0.000 0.593 4403 I N 3.280 123.842 120.570 -0.014 0.000 2.428 4403 I HA 0.511 4.681 4.170 0.000 0.000 0.296 4403 I C -0.856 175.170 176.117 -0.151 0.000 0.985 4403 I CA -0.677 60.553 61.300 -0.117 0.000 1.260 4403 I CB 1.746 39.625 38.000 -0.202 0.000 1.389 4403 I HN 0.379 nan 8.210 nan 0.000 0.484 4404 L N 6.872 127.983 121.223 -0.186 0.000 2.316 4404 L HA 0.409 4.749 4.340 0.000 0.000 0.280 4404 L C -0.577 176.210 176.870 -0.138 0.000 1.006 4404 L CA -0.092 54.685 54.840 -0.106 0.000 0.836 4404 L CB 0.452 42.474 42.059 -0.061 0.000 1.221 4404 L HN 0.435 nan 8.230 nan 0.000 0.418 4405 H N 2.920 122.081 119.070 0.151 0.000 2.487 4405 H HA 0.532 5.088 4.556 0.000 0.000 0.333 4405 H C -0.317 175.133 175.328 0.203 0.000 1.114 4405 H CA -0.054 56.158 56.048 0.274 0.000 1.310 4405 H CB 1.488 31.437 29.762 0.311 0.000 1.462 4405 H HN 0.668 nan 8.280 nan 0.000 0.516 4406 T N -0.451 114.343 114.554 0.399 0.000 2.848 4406 T HA 0.507 4.857 4.350 0.000 0.000 0.285 4406 T C -0.476 174.478 174.700 0.422 0.000 0.995 4406 T CA -0.864 61.420 62.100 0.306 0.000 0.970 4406 T CB 0.981 69.994 68.868 0.241 0.000 0.976 4406 T HN 0.220 nan 8.240 nan 0.000 0.441 4407 V N 4.368 124.480 119.914 0.330 0.000 2.407 4407 V HA 0.424 4.544 4.120 0.000 0.000 0.291 4407 V C 0.776 176.948 176.094 0.128 0.000 1.018 4407 V CA -0.896 61.534 62.300 0.217 0.000 0.842 4407 V CB 1.013 32.875 31.823 0.066 0.000 0.996 4407 V HN 1.097 nan 8.190 nan 0.000 0.426 4408 N N 2.203 120.900 118.700 -0.005 0.000 2.205 4408 N HA 0.217 4.957 4.740 0.000 0.000 0.201 4408 N C 0.132 175.534 175.510 -0.180 0.000 1.128 4408 N CA -0.618 52.226 53.050 -0.343 0.000 0.867 4408 N CB 0.691 38.808 38.487 -0.617 0.000 0.996 4408 N HN 0.363 nan 8.380 nan 0.000 0.503 4409 K N 0.759 121.124 120.400 -0.058 0.000 2.259 4409 K HA 0.291 4.611 4.320 0.000 0.000 0.252 4409 K C -0.644 175.950 176.600 -0.011 0.000 0.936 4409 K CA -0.723 55.553 56.287 -0.019 0.000 0.810 4409 K CB 1.941 34.445 32.500 0.006 0.000 1.143 4409 K HN 0.028 nan 8.250 nan 0.000 0.427 4410 S N 3.331 119.055 115.700 0.041 0.000 2.558 4410 S HA 0.048 4.518 4.470 0.000 0.000 0.293 4410 S C -1.424 173.093 174.600 -0.138 0.000 1.292 4410 S CA -0.892 57.333 58.200 0.042 0.000 1.063 4410 S CB 0.370 63.660 63.200 0.150 0.000 0.831 4410 S HN 0.464 nan 8.310 nan 0.000 0.499 4411 P HA 0.023 nan 4.420 nan 0.000 0.233 4411 P C 0.557 177.527 177.300 -0.551 0.000 1.167 4411 P CA 0.862 63.655 63.100 -0.512 0.000 0.770 4411 P CB -0.079 31.221 31.700 -0.667 0.000 0.837 4412 F N 0.163 120.101 119.950 -0.020 0.000 2.776 4412 F HA 0.214 4.741 4.527 0.000 0.000 0.300 4412 F C 2.399 178.181 175.800 -0.030 0.000 1.116 4412 F CA 0.240 58.218 58.000 -0.036 0.000 1.375 4412 F CB -0.033 38.926 39.000 -0.068 0.000 1.109 4412 F HN -0.006 nan 8.300 nan 0.000 0.585 4413 E N -0.042 120.197 120.200 0.065 0.000 2.414 4413 E HA 0.184 4.534 4.350 0.000 0.000 0.208 4413 E C 0.413 177.024 176.600 0.020 0.000 0.820 4413 E CA 0.022 56.452 56.400 0.050 0.000 1.143 4413 E CB 0.627 30.360 29.700 0.055 0.000 1.150 4413 E HN 0.091 nan 8.360 nan 0.000 0.540 4414 R N 0.953 121.448 120.500 -0.008 0.000 2.686 4414 R HA 0.246 4.586 4.340 0.000 0.000 0.286 4414 R C 0.469 176.754 176.300 -0.026 0.000 0.969 4414 R CA -0.271 55.827 56.100 -0.003 0.000 0.898 4414 R CB 0.993 31.300 30.300 0.011 0.000 1.183 4414 R HN 0.127 nan 8.270 nan 0.000 0.456 4415 N N 0.872 119.571 118.700 -0.001 0.000 2.512 4415 N HA -0.097 4.643 4.740 0.000 0.000 0.183 4415 N C 0.215 175.716 175.510 -0.014 0.000 1.073 4415 N CA 0.707 53.752 53.050 -0.010 0.000 0.911 4415 N CB 0.088 38.589 38.487 0.023 0.000 0.964 4415 N HN 0.346 nan 8.380 nan 0.000 0.447 4416 S N 1.549 117.260 115.700 0.019 0.000 2.381 4416 S HA -0.143 4.327 4.470 0.000 0.000 0.230 4416 S C 1.758 176.285 174.600 -0.122 0.000 1.052 4416 S CA 0.934 59.161 58.200 0.044 0.000 1.068 4416 S CB -0.452 62.814 63.200 0.110 0.000 0.918 4416 S HN 0.382 nan 8.310 nan 0.000 0.448 4417 L N 1.705 122.843 121.223 -0.142 0.000 2.042 4417 L HA -0.158 4.182 4.340 0.000 0.000 0.210 4417 L C 2.256 178.971 176.870 -0.259 0.000 1.076 4417 L CA 1.950 56.662 54.840 -0.213 0.000 0.749 4417 L CB -0.917 41.028 42.059 -0.191 0.000 0.893 4417 L HN 0.431 nan 8.230 nan 0.000 0.432 4418 E N -0.551 119.534 120.200 -0.193 0.000 2.051 4418 E HA -0.184 4.166 4.350 0.000 0.000 0.192 4418 E C 2.160 178.639 176.600 -0.203 0.000 0.991 4418 E CA 1.546 57.843 56.400 -0.172 0.000 0.799 4418 E CB -0.003 29.635 29.700 -0.104 0.000 0.748 4418 E HN 0.473 nan 8.360 nan 0.000 0.449 4419 S N 0.522 116.111 115.700 -0.185 0.000 2.368 4419 S HA -0.196 4.274 4.470 0.000 0.000 0.225 4419 S C 2.169 176.433 174.600 -0.561 0.000 1.030 4419 S CA 1.004 59.137 58.200 -0.112 0.000 0.999 4419 S CB -0.452 62.814 63.200 0.111 0.000 0.844 4419 S HN 0.461 nan 8.310 nan 0.000 0.459 4420 C N 2.024 120.608 119.300 -1.193 0.000 2.413 4420 C HA -0.017 4.443 4.460 0.000 0.000 0.277 4420 C C 2.389 176.953 174.990 -0.709 0.000 1.228 4420 C CA 0.723 58.803 59.018 -1.564 0.000 1.731 4420 C CB -1.576 25.325 27.740 -1.399 0.000 2.042 4420 C HN 0.587 nan 8.230 nan 0.000 0.468 4421 L N 0.736 121.679 121.223 -0.467 0.000 2.275 4421 L HA -0.101 4.239 4.340 0.000 0.000 0.215 4421 L C 2.687 179.398 176.870 -0.265 0.000 1.119 4421 L CA 1.733 56.391 54.840 -0.303 0.000 0.790 4421 L CB -0.716 41.206 42.059 -0.229 0.000 0.919 4421 L HN 0.493 nan 8.230 nan 0.000 0.443 4422 K N 0.305 120.525 120.400 -0.299 0.000 2.116 4422 K HA -0.085 4.235 4.320 0.000 0.000 0.203 4422 K C 1.702 178.003 176.600 -0.497 0.000 1.052 4422 K CA 1.268 57.313 56.287 -0.402 0.000 0.952 4422 K CB 0.063 32.260 32.500 -0.506 0.000 0.729 4422 K HN 0.149 nan 8.250 nan 0.000 0.446 4423 F N 0.839 120.714 119.950 -0.125 0.000 2.717 4423 F HA 0.348 4.875 4.527 -0.000 0.000 0.295 4423 F C 0.840 176.624 175.800 -0.026 0.000 1.117 4423 F CA -0.399 57.602 58.000 0.001 0.000 1.361 4423 F CB 0.156 39.272 39.000 0.193 0.000 1.112 4423 F HN -0.075 nan 8.300 nan 0.000 0.594 4424 A N 1.017 123.795 122.820 -0.069 0.000 2.462 4424 A HA 0.444 4.764 4.320 0.000 0.000 0.243 4424 A C 0.601 178.204 177.584 0.031 0.000 1.076 4424 A CA 0.258 52.232 52.037 -0.105 0.000 0.773 4424 A CB -0.271 18.536 19.000 -0.322 0.000 1.010 4424 A HN 0.279 nan 8.150 nan 0.000 0.493 4425 T N -0.137 114.489 114.554 0.120 0.000 2.938 4425 T HA 0.553 4.903 4.350 0.000 0.000 0.285 4425 T C -0.021 174.722 174.700 0.072 0.000 1.028 4425 T CA -0.594 61.554 62.100 0.081 0.000 1.005 4425 T CB 0.786 69.712 68.868 0.096 0.000 1.157 4425 T HN 0.755 nan 8.240 nan 0.000 0.550 4426 E N 0.014 120.241 120.200 0.046 0.000 2.765 4426 E HA 0.275 4.625 4.350 0.000 0.000 0.256 4426 E C 1.478 178.109 176.600 0.053 0.000 0.935 4426 E CA 1.736 58.158 56.400 0.037 0.000 0.954 4426 E CB -0.836 28.880 29.700 0.027 0.000 0.908 4426 E HN 1.245 nan 8.360 nan 0.000 0.500 4427 G N 2.282 111.113 108.800 0.052 0.000 2.225 4427 G HA2 -0.288 3.672 3.960 0.000 0.000 0.254 4427 G HA3 -0.288 3.672 3.960 0.000 0.000 0.254 4427 G C 0.488 175.439 174.900 0.084 0.000 0.988 4427 G CA 0.209 45.344 45.100 0.060 0.000 0.625 4427 G HN 1.027 nan 8.290 nan 0.000 0.527 4428 A N -0.200 122.686 122.820 0.110 0.000 2.327 4428 A HA 0.788 5.108 4.320 0.000 0.000 0.255 4428 A C 0.672 178.359 177.584 0.170 0.000 1.099 4428 A CA 1.067 53.198 52.037 0.157 0.000 0.801 4428 A CB 0.618 19.773 19.000 0.258 0.000 1.062 4428 A HN 1.107 nan 8.150 nan 0.000 0.496 4429 S N -1.505 114.314 115.700 0.198 0.000 2.566 4429 S HA 0.650 5.120 4.470 0.000 0.000 0.298 4429 S C -1.025 173.721 174.600 0.244 0.000 1.083 4429 S CA -0.479 57.856 58.200 0.225 0.000 0.978 4429 S CB 1.748 65.042 63.200 0.157 0.000 1.073 4429 S HN 0.694 nan 8.310 nan 0.000 0.491 4430 V N 2.895 122.956 119.914 0.244 0.000 2.623 4430 V HA 0.537 4.657 4.120 0.000 0.000 0.304 4430 V C -1.223 174.968 176.094 0.162 0.000 1.054 4430 V CA -0.696 61.718 62.300 0.190 0.000 0.882 4430 V CB 1.613 33.498 31.823 0.104 0.000 1.002 4430 V HN 0.705 nan 8.190 nan 0.000 0.424 4431 L N 6.292 127.553 121.223 0.063 0.000 2.333 4431 L HA 0.694 5.034 4.340 0.000 0.000 0.280 4431 L C -0.962 175.921 176.870 0.021 0.000 1.004 4431 L CA -0.064 54.754 54.840 -0.036 0.000 0.820 4431 L CB 1.455 43.312 42.059 -0.336 0.000 1.247 4431 L HN 0.582 nan 8.230 nan 0.000 0.416 4432 L N 6.636 127.884 121.223 0.041 0.000 2.272 4432 L HA 0.591 4.931 4.340 0.000 0.000 0.289 4432 L C -0.603 176.355 176.870 0.147 0.000 1.032 4432 L CA -0.482 54.410 54.840 0.087 0.000 0.810 4432 L CB 0.782 42.848 42.059 0.011 0.000 1.205 4432 L HN 0.677 nan 8.230 nan 0.000 0.422 4433 F N 0.603 120.484 119.950 -0.114 0.000 2.692 4433 F HA 0.727 5.254 4.527 0.000 0.000 0.320 4433 F C 0.284 176.064 175.800 -0.033 0.000 1.123 4433 F CA -1.308 56.631 58.000 -0.102 0.000 0.961 4433 F CB 0.723 39.641 39.000 -0.137 0.000 1.383 4433 F HN 0.600 nan 8.300 nan 0.000 0.483 4434 E N -0.341 119.752 120.200 -0.179 0.000 3.431 4434 E HA -0.281 4.069 4.350 0.000 0.000 0.294 4434 E C 0.113 176.608 176.600 -0.175 0.000 1.487 4434 E CA 1.582 57.833 56.400 -0.248 0.000 2.027 4434 E CB -1.010 28.381 29.700 -0.515 0.000 1.966 4434 E HN 0.824 nan 8.360 nan 0.000 0.482 4435 D N -0.013 120.319 120.400 -0.113 0.000 2.384 4435 D HA -0.006 4.634 4.640 0.000 0.000 0.222 4435 D C 1.587 177.898 176.300 0.020 0.000 0.976 4435 D CA 1.169 55.186 54.000 0.029 0.000 0.915 4435 D CB -0.674 40.216 40.800 0.150 0.000 0.896 4435 D HN 0.480 nan 8.370 nan 0.000 0.523 4436 G N 0.401 109.150 108.800 -0.085 0.000 2.559 4436 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 4436 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 4436 G C 1.558 176.418 174.900 -0.068 0.000 1.126 4436 G CA -0.083 44.984 45.100 -0.055 0.000 0.778 4436 G HN 0.183 nan 8.290 nan 0.000 0.543 4437 I N 0.339 120.822 120.570 -0.144 0.000 2.248 4437 I HA -0.154 4.016 4.170 0.000 0.000 0.248 4437 I C 2.228 178.206 176.117 -0.232 0.000 1.107 4437 I CA 0.731 61.904 61.300 -0.211 0.000 1.373 4437 I CB -0.482 37.336 38.000 -0.303 0.000 1.055 4437 I HN 0.330 nan 8.210 nan 0.000 0.418 4438 Y N -0.164 120.117 120.300 -0.031 0.000 2.556 4438 Y HA -0.170 4.380 4.550 0.000 0.000 0.290 4438 Y C 2.329 178.211 175.900 -0.030 0.000 1.149 4438 Y CA 0.661 58.749 58.100 -0.019 0.000 1.329 4438 Y CB -0.724 37.845 38.460 0.182 0.000 0.975 4438 Y HN 0.173 nan 8.280 nan 0.000 0.561 4439 A N -0.112 122.713 122.820 0.010 0.000 2.067 4439 A HA 0.130 4.450 4.320 0.000 0.000 0.217 4439 A C 2.202 179.753 177.584 -0.056 0.000 1.156 4439 A CA 1.075 53.069 52.037 -0.070 0.000 0.683 4439 A CB -0.618 18.307 19.000 -0.125 0.000 0.808 4439 A HN 0.343 nan 8.150 nan 0.000 0.455 4440 A N -0.621 122.159 122.820 -0.067 0.000 2.251 4440 A HA 0.457 4.777 4.320 0.000 0.000 0.209 4440 A C 0.690 178.225 177.584 -0.082 0.000 1.187 4440 A CA -0.252 51.742 52.037 -0.072 0.000 0.823 4440 A CB -0.319 18.637 19.000 -0.073 0.000 0.846 4440 A HN 0.404 nan 8.150 nan 0.000 0.486 4441 L N 0.873 122.035 121.223 -0.101 0.000 2.367 4441 L HA 0.419 4.759 4.340 0.000 0.000 0.275 4441 L C 0.747 177.582 176.870 -0.059 0.000 1.129 4441 L CA -0.575 54.183 54.840 -0.137 0.000 0.839 4441 L CB 0.988 42.877 42.059 -0.283 0.000 1.133 4441 L HN 0.256 nan 8.230 nan 0.000 0.453 4442 A N 2.290 125.084 122.820 -0.043 0.000 2.440 4442 A HA 0.524 4.844 4.320 0.000 0.000 0.251 4442 A C 1.082 178.664 177.584 -0.004 0.000 1.089 4442 A CA 0.558 52.586 52.037 -0.016 0.000 0.779 4442 A CB 0.387 19.383 19.000 -0.007 0.000 1.022 4442 A HN 1.083 nan 8.150 nan 0.000 0.492 4443 G N 1.195 109.997 108.800 0.004 0.000 2.195 4443 G HA2 -0.133 3.827 3.960 0.000 0.000 0.224 4443 G HA3 -0.133 3.827 3.960 0.000 0.000 0.224 4443 G C 0.571 175.478 174.900 0.011 0.000 0.990 4443 G CA 0.812 45.916 45.100 0.007 0.000 0.639 4443 G HN 1.999 nan 8.290 nan 0.000 0.514 4444 T N -2.221 112.355 114.554 0.035 0.000 2.902 4444 T HA 0.568 4.918 4.350 0.000 0.000 0.280 4444 T C 1.256 176.017 174.700 0.101 0.000 0.992 4444 T CA 0.384 62.529 62.100 0.075 0.000 1.015 4444 T CB 1.725 70.737 68.868 0.240 0.000 1.044 4444 T HN 0.288 nan 8.240 nan 0.000 0.520 4445 R N 0.261 120.841 120.500 0.133 0.000 2.316 4445 R HA -0.065 4.275 4.340 0.000 0.000 0.232 4445 R C 1.435 177.805 176.300 0.118 0.000 1.137 4445 R CA 1.641 57.817 56.100 0.126 0.000 1.012 4445 R CB -0.568 29.827 30.300 0.158 0.000 0.859 4445 R HN 0.686 nan 8.270 nan 0.000 0.474 4446 V N -3.479 116.514 119.914 0.133 0.000 3.276 4446 V HA 0.172 4.292 4.120 0.000 0.000 0.319 4446 V C 1.398 177.493 176.094 0.002 0.000 1.427 4446 V CA 0.017 62.333 62.300 0.026 0.000 1.102 4446 V CB 0.621 32.404 31.823 -0.068 0.000 1.020 4446 V HN 0.180 nan 8.190 nan 0.000 0.456 4447 E N 1.345 121.559 120.200 0.023 0.000 2.058 4447 E HA -0.240 4.110 4.350 0.000 0.000 0.194 4447 E C 2.192 178.782 176.600 -0.018 0.000 0.997 4447 E CA 1.804 58.204 56.400 -0.000 0.000 0.801 4447 E CB -0.107 29.596 29.700 0.006 0.000 0.746 4447 E HN 0.663 nan 8.360 nan 0.000 0.450 4448 S N 0.450 116.142 115.700 -0.014 0.000 2.359 4448 S HA -0.285 4.185 4.470 0.000 0.000 0.222 4448 S C 2.147 176.725 174.600 -0.035 0.000 1.038 4448 S CA 2.147 60.334 58.200 -0.022 0.000 1.051 4448 S CB -0.403 62.786 63.200 -0.018 0.000 0.944 4448 S HN 0.513 nan 8.310 nan 0.000 0.433 4449 Q N 0.006 119.781 119.800 -0.041 0.000 2.135 4449 Q HA -0.067 4.273 4.340 0.000 0.000 0.204 4449 Q C 2.061 178.020 176.000 -0.068 0.000 0.981 4449 Q CA 1.839 57.608 55.803 -0.058 0.000 0.856 4449 Q CB -0.571 28.126 28.738 -0.067 0.000 0.902 4449 Q HN 0.491 nan 8.270 nan 0.000 0.425 4450 V N 1.537 121.411 119.914 -0.067 0.000 2.427 4450 V HA -0.205 3.915 4.120 0.000 0.000 0.248 4450 V C 2.213 178.269 176.094 -0.063 0.000 1.051 4450 V CA 2.113 64.369 62.300 -0.073 0.000 1.048 4450 V CB -0.800 30.981 31.823 -0.071 0.000 0.666 4450 V HN 0.490 nan 8.190 nan 0.000 0.456 4451 T N -0.736 113.787 114.554 -0.052 0.000 2.746 4451 T HA -0.195 4.155 4.350 0.000 0.000 0.267 4451 T C 1.922 176.593 174.700 -0.048 0.000 1.039 4451 T CA 1.360 63.432 62.100 -0.047 0.000 1.142 4451 T CB -0.227 68.619 68.868 -0.037 0.000 0.866 4451 T HN 0.429 nan 8.240 nan 0.000 0.444 4452 E N 1.036 121.207 120.200 -0.049 0.000 2.085 4452 E HA -0.131 4.219 4.350 0.000 0.000 0.194 4452 E C 2.511 179.079 176.600 -0.054 0.000 0.994 4452 E CA 1.203 57.574 56.400 -0.049 0.000 0.801 4452 E CB -0.262 29.407 29.700 -0.051 0.000 0.743 4452 E HN 0.482 nan 8.360 nan 0.000 0.453 4453 A N 1.034 123.816 122.820 -0.064 0.000 2.024 4453 A HA -0.143 4.177 4.320 0.000 0.000 0.220 4453 A C 2.266 179.816 177.584 -0.056 0.000 1.164 4453 A CA 0.848 52.845 52.037 -0.067 0.000 0.643 4453 A CB -0.654 18.298 19.000 -0.081 0.000 0.806 4453 A HN 0.249 nan 8.150 nan 0.000 0.451 4454 L N -0.605 120.583 121.223 -0.058 0.000 2.349 4454 L HA -0.171 4.169 4.340 0.000 0.000 0.220 4454 L C 2.629 179.471 176.870 -0.046 0.000 1.130 4454 L CA 0.621 55.426 54.840 -0.058 0.000 0.791 4454 L CB -0.785 41.237 42.059 -0.062 0.000 0.918 4454 L HN 0.516 nan 8.230 nan 0.000 0.444 4455 G N 1.181 109.957 108.800 -0.040 0.000 2.511 4455 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 4455 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 4455 G C 1.611 176.497 174.900 -0.024 0.000 1.218 4455 G CA 0.953 46.034 45.100 -0.032 0.000 0.788 4455 G HN 0.376 nan 8.290 nan 0.000 0.560 4456 K N 0.057 120.444 120.400 -0.022 0.000 2.353 4456 K HA 0.307 4.627 4.320 0.000 0.000 0.195 4456 K C 0.463 177.064 176.600 0.003 0.000 1.031 4456 K CA -0.046 56.236 56.287 -0.009 0.000 1.079 4456 K CB 0.013 32.508 32.500 -0.008 0.000 0.857 4456 K HN 0.377 nan 8.250 nan 0.000 0.535 4457 L N 1.246 122.465 121.223 -0.007 0.000 2.319 4457 L HA 0.453 4.793 4.340 0.000 0.000 0.267 4457 L C -0.356 176.513 176.870 -0.002 0.000 1.011 4457 L CA -1.088 53.760 54.840 0.013 0.000 0.818 4457 L CB 1.947 44.011 42.059 0.007 0.000 1.316 4457 L HN -0.154 nan 8.230 nan 0.000 0.432 4458 K N 3.155 123.579 120.400 0.040 0.000 2.292 4458 K HA 0.525 4.845 4.320 0.000 0.000 0.270 4458 K C -1.138 175.451 176.600 -0.019 0.000 1.062 4458 K CA -0.305 55.978 56.287 -0.007 0.000 0.916 4458 K CB 1.038 33.629 32.500 0.151 0.000 1.166 4458 K HN 0.387 nan 8.250 nan 0.000 0.458 4459 L N 4.011 125.104 121.223 -0.216 0.000 2.307 4459 L HA 0.482 4.822 4.340 0.000 0.000 0.282 4459 L C -0.661 175.981 176.870 -0.380 0.000 1.051 4459 L CA -0.910 53.840 54.840 -0.150 0.000 0.804 4459 L CB 0.323 42.312 42.059 -0.116 0.000 1.197 4459 L HN 0.489 nan 8.230 nan 0.000 0.431 4460 Y N 1.354 121.623 120.300 -0.052 0.000 2.581 4460 Y HA 0.685 5.235 4.550 -0.000 0.000 0.345 4460 Y C -0.328 175.522 175.900 -0.083 0.000 1.036 4460 Y CA -0.907 57.151 58.100 -0.069 0.000 1.042 4460 Y CB 2.300 40.708 38.460 -0.087 0.000 1.289 4460 Y HN 0.207 nan 8.280 nan 0.000 0.471 4461 V N 2.686 122.647 119.914 0.080 0.000 2.888 4461 V HA 0.519 4.639 4.120 0.000 0.000 0.309 4461 V C -1.692 174.391 176.094 -0.019 0.000 1.114 4461 V CA -0.953 61.350 62.300 0.006 0.000 0.940 4461 V CB 2.145 33.956 31.823 -0.020 0.000 1.021 4461 V HN 0.662 nan 8.190 nan 0.000 0.426 4462 L N 6.230 127.422 121.223 -0.051 0.000 2.325 4462 L HA 0.554 4.894 4.340 0.000 0.000 0.284 4462 L C 1.424 178.254 176.870 -0.067 0.000 1.089 4462 L CA 1.358 56.140 54.840 -0.096 0.000 0.836 4462 L CB 1.090 43.077 42.059 -0.120 0.000 1.184 4462 L HN 0.834 nan 8.230 nan 0.000 0.444 4463 G N 5.324 114.089 108.800 -0.058 0.000 2.529 4463 G HA2 -0.232 3.728 3.960 0.000 0.000 0.219 4463 G HA3 -0.232 3.728 3.960 0.000 0.000 0.219 4463 G C -0.816 174.073 174.900 -0.018 0.000 1.177 4463 G CA 1.025 46.110 45.100 -0.025 0.000 0.773 4463 G HN 0.676 nan 8.290 nan 0.000 0.573 4464 P HA -0.085 nan 4.420 nan 0.000 0.216 4464 P C 1.357 178.677 177.300 0.034 0.000 1.154 4464 P CA 1.499 64.605 63.100 0.011 0.000 0.865 4464 P CB 0.026 31.728 31.700 0.002 0.000 0.789 4465 D N -1.445 118.963 120.400 0.012 0.000 2.234 4465 D HA -0.026 4.614 4.640 0.000 0.000 0.205 4465 D C 2.023 178.319 176.300 -0.006 0.000 0.962 4465 D CA 0.735 54.746 54.000 0.019 0.000 0.855 4465 D CB -0.271 40.540 40.800 0.019 0.000 0.951 4465 D HN 0.172 nan 8.370 nan 0.000 0.500 4466 L N 0.851 122.075 121.223 0.002 0.000 2.005 4466 L HA -0.172 4.168 4.340 0.000 0.000 0.207 4466 L C 2.438 179.369 176.870 0.102 0.000 1.072 4466 L CA 1.261 56.129 54.840 0.047 0.000 0.744 4466 L CB -0.142 41.948 42.059 0.051 0.000 0.895 4466 L HN -0.075 nan 8.230 nan 0.000 0.433 4467 K N 0.029 120.467 120.400 0.063 0.000 2.032 4467 K HA -0.164 4.156 4.320 0.000 0.000 0.209 4467 K C 2.152 178.771 176.600 0.032 0.000 1.048 4467 K CA 1.442 57.755 56.287 0.045 0.000 0.927 4467 K CB -0.441 32.081 32.500 0.036 0.000 0.712 4467 K HN 0.272 nan 8.250 nan 0.000 0.441 4468 A N 1.665 124.510 122.820 0.042 0.000 2.032 4468 A HA -0.188 4.132 4.320 0.000 0.000 0.221 4468 A C 1.716 179.326 177.584 0.042 0.000 1.165 4468 A CA 1.444 53.507 52.037 0.043 0.000 0.645 4468 A CB -0.368 18.667 19.000 0.059 0.000 0.807 4468 A HN 0.257 nan 8.150 nan 0.000 0.453 4469 R N -1.586 118.948 120.500 0.058 0.000 2.466 4469 R HA 0.313 4.653 4.340 0.000 0.000 0.279 4469 R C 0.870 177.161 176.300 -0.014 0.000 0.976 4469 R CA 0.417 56.580 56.100 0.105 0.000 1.081 4469 R CB 0.056 30.448 30.300 0.153 0.000 1.215 4469 R HN 0.630 nan 8.270 nan 0.000 0.546 4470 G N 1.020 109.740 108.800 -0.134 0.000 2.171 4470 G HA2 -0.273 3.687 3.960 0.000 0.000 0.238 4470 G HA3 -0.273 3.687 3.960 0.000 0.000 0.238 4470 G C -0.324 174.142 174.900 -0.724 0.000 1.039 4470 G CA -0.317 44.550 45.100 -0.388 0.000 0.759 4470 G HN 0.256 nan 8.290 nan 0.000 0.501 4471 F N 1.176 121.134 119.950 0.013 0.000 2.539 4471 F HA 0.611 5.138 4.527 0.000 0.000 0.318 4471 F C 0.758 176.559 175.800 0.001 0.000 1.135 4471 F CA -0.363 57.644 58.000 0.011 0.000 0.915 4471 F CB 2.058 41.063 39.000 0.008 0.000 1.176 4471 F HN 0.267 nan 8.300 nan 0.000 0.440 4472 S N 0.275 116.072 115.700 0.161 0.000 2.645 4472 S HA 0.211 4.681 4.470 0.000 0.000 0.266 4472 S C 0.454 175.114 174.600 0.098 0.000 1.258 4472 S CA -0.741 57.516 58.200 0.095 0.000 0.990 4472 S CB 1.115 64.351 63.200 0.060 0.000 0.967 4472 S HN 0.569 nan 8.310 nan 0.000 0.556 4473 D N 0.920 121.356 120.400 0.059 0.000 2.265 4473 D HA -0.083 4.557 4.640 0.000 0.000 0.208 4473 D C 1.723 178.046 176.300 0.039 0.000 0.977 4473 D CA 1.036 55.061 54.000 0.041 0.000 0.871 4473 D CB -0.162 40.653 40.800 0.026 0.000 0.925 4473 D HN 0.643 nan 8.370 nan 0.000 0.485 4474 E N 0.462 120.690 120.200 0.048 0.000 2.204 4474 E HA -0.090 4.260 4.350 0.000 0.000 0.194 4474 E C 1.626 178.258 176.600 0.053 0.000 0.989 4474 E CA 0.473 56.898 56.400 0.042 0.000 0.824 4474 E CB -0.205 29.519 29.700 0.041 0.000 0.756 4474 E HN 0.312 nan 8.360 nan 0.000 0.477 4475 R N 1.027 121.580 120.500 0.089 0.000 2.313 4475 R HA 0.147 4.487 4.340 0.000 0.000 0.199 4475 R C 0.488 176.804 176.300 0.028 0.000 0.958 4475 R CA -0.018 56.143 56.100 0.102 0.000 1.047 4475 R CB -0.333 30.120 30.300 0.255 0.000 0.955 4475 R HN 0.016 nan 8.270 nan 0.000 0.481 4476 V N 2.104 122.026 119.914 0.015 0.000 2.732 4476 V HA 0.164 4.284 4.120 0.000 0.000 0.297 4476 V C 1.093 177.173 176.094 -0.023 0.000 1.060 4476 V CA -0.686 61.603 62.300 -0.019 0.000 1.038 4476 V CB 1.528 33.341 31.823 -0.018 0.000 1.003 4476 V HN 0.047 nan 8.190 nan 0.000 0.481 4477 I N 5.929 126.477 120.570 -0.037 0.000 2.668 4477 I HA 0.108 4.278 4.170 0.000 0.000 0.285 4477 I C -2.033 174.060 176.117 -0.041 0.000 1.168 4477 I CA -1.194 60.085 61.300 -0.036 0.000 1.424 4477 I CB 0.522 38.496 38.000 -0.043 0.000 1.377 4477 I HN 0.451 nan 8.210 nan 0.000 0.560 4478 P HA 0.041 nan 4.420 nan 0.000 0.264 4478 P C 0.761 178.029 177.300 -0.053 0.000 1.193 4478 P CA 0.692 63.769 63.100 -0.038 0.000 0.763 4478 P CB 0.675 32.358 31.700 -0.028 0.000 0.810 4479 G N 2.827 111.586 108.800 -0.067 0.000 2.307 4479 G HA2 -0.190 3.770 3.960 0.000 0.000 0.210 4479 G HA3 -0.190 3.770 3.960 0.000 0.000 0.210 4479 G C 0.101 174.919 174.900 -0.137 0.000 1.005 4479 G CA -0.482 44.564 45.100 -0.090 0.000 0.634 4479 G HN 0.479 nan 8.290 nan 0.000 0.496 4480 I N 2.985 123.479 120.570 -0.126 0.000 2.396 4480 I HA 0.373 4.543 4.170 0.000 0.000 0.289 4480 I C 0.437 176.456 176.117 -0.164 0.000 1.056 4480 I CA -0.280 60.921 61.300 -0.164 0.000 1.365 4480 I CB 1.432 39.368 38.000 -0.108 0.000 1.407 4480 I HN 0.103 nan 8.210 nan 0.000 0.509 4481 S N 5.381 120.918 115.700 -0.272 0.000 2.565 4481 S HA 0.351 4.821 4.470 0.000 0.000 0.274 4481 S C -0.069 174.519 174.600 -0.019 0.000 1.309 4481 S CA -0.716 57.385 58.200 -0.164 0.000 1.043 4481 S CB 1.583 64.631 63.200 -0.253 0.000 0.939 4481 S HN 0.330 nan 8.310 nan 0.000 0.504 4482 V N 3.998 123.922 119.914 0.017 0.000 2.394 4482 V HA 0.561 4.681 4.120 0.000 0.000 0.282 4482 V C 0.176 176.303 176.094 0.054 0.000 1.031 4482 V CA -0.496 61.823 62.300 0.031 0.000 0.881 4482 V CB 0.992 32.822 31.823 0.012 0.000 0.982 4482 V HN 0.758 nan 8.190 nan 0.000 0.451 4483 V N 1.569 121.507 119.914 0.040 0.000 3.102 4483 V HA 0.883 5.003 4.120 0.000 0.000 0.312 4483 V C -0.762 175.313 176.094 -0.032 0.000 1.135 4483 V CA -0.864 61.451 62.300 0.024 0.000 1.022 4483 V CB 2.241 34.082 31.823 0.030 0.000 1.056 4483 V HN 0.798 nan 8.190 nan 0.000 0.436 4484 D N 0.090 120.479 120.400 -0.019 0.000 2.588 4484 D HA 0.343 4.983 4.640 0.000 0.000 0.268 4484 D C 0.783 177.055 176.300 -0.046 0.000 1.176 4484 D CA -0.493 53.474 54.000 -0.056 0.000 1.080 4484 D CB 0.421 41.233 40.800 0.021 0.000 1.186 4484 D HN 0.500 nan 8.370 nan 0.000 0.619 4485 Y N -0.343 120.022 120.300 0.109 0.000 2.165 4485 Y HA -0.111 4.439 4.550 -0.000 0.000 0.286 4485 Y C 2.722 178.658 175.900 0.061 0.000 1.155 4485 Y CA 1.880 60.046 58.100 0.111 0.000 1.164 4485 Y CB -0.531 37.958 38.460 0.049 0.000 0.978 4485 Y HN 0.508 nan 8.280 nan 0.000 0.513 4486 A N 0.224 123.146 122.820 0.171 0.000 1.917 4486 A HA -0.200 4.120 4.320 0.000 0.000 0.219 4486 A C 2.537 180.165 177.584 0.072 0.000 1.182 4486 A CA 1.999 54.091 52.037 0.092 0.000 0.633 4486 A CB -1.555 17.486 19.000 0.069 0.000 0.819 4486 A HN 0.499 nan 8.150 nan 0.000 0.448 4487 G N -1.684 107.159 108.800 0.071 0.000 2.402 4487 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 4487 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 4487 G C 1.548 176.488 174.900 0.067 0.000 1.162 4487 G CA 0.889 46.016 45.100 0.045 0.000 0.777 4487 G HN 0.560 nan 8.290 nan 0.000 0.539 4488 F N 1.030 120.915 119.950 -0.109 0.000 2.091 4488 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 4488 F C 2.657 178.386 175.800 -0.119 0.000 1.103 4488 F CA 1.052 58.961 58.000 -0.152 0.000 1.228 4488 F CB 0.091 38.999 39.000 -0.153 0.000 0.984 4488 F HN 0.033 nan 8.300 nan 0.000 0.477 4489 V N 0.623 120.593 119.914 0.094 0.000 2.343 4489 V HA -0.327 3.793 4.120 0.000 0.000 0.247 4489 V C 1.900 177.993 176.094 -0.002 0.000 1.051 4489 V CA 2.200 64.479 62.300 -0.035 0.000 1.036 4489 V CB -0.706 31.087 31.823 -0.050 0.000 0.654 4489 V HN 0.359 nan 8.190 nan 0.000 0.451 4490 D N 0.040 120.445 120.400 0.009 0.000 2.117 4490 D HA -0.129 4.511 4.640 0.000 0.000 0.197 4490 D C 2.189 178.468 176.300 -0.035 0.000 0.987 4490 D CA 1.188 55.181 54.000 -0.012 0.000 0.829 4490 D CB -0.172 40.623 40.800 -0.010 0.000 0.961 4490 D HN 0.343 nan 8.370 nan 0.000 0.460 4491 L N 0.908 122.095 121.223 -0.059 0.000 2.079 4491 L HA -0.168 4.172 4.340 0.000 0.000 0.210 4491 L C 2.651 179.485 176.870 -0.060 0.000 1.081 4491 L CA 1.616 56.377 54.840 -0.133 0.000 0.752 4491 L CB -0.753 41.140 42.059 -0.277 0.000 0.896 4491 L HN 0.167 nan 8.230 nan 0.000 0.433 4492 T N -4.748 109.810 114.554 0.007 0.000 2.995 4492 T HA -0.121 4.229 4.350 0.000 0.000 0.269 4492 T C 1.667 176.355 174.700 -0.020 0.000 1.091 4492 T CA 1.325 63.428 62.100 0.005 0.000 1.128 4492 T CB -0.523 68.354 68.868 0.014 0.000 0.891 4492 T HN 0.476 nan 8.240 nan 0.000 0.492 4493 T N -0.854 113.686 114.554 -0.024 0.000 3.037 4493 T HA 0.226 4.576 4.350 0.000 0.000 0.252 4493 T C 1.716 176.404 174.700 -0.021 0.000 1.073 4493 T CA 0.163 62.249 62.100 -0.024 0.000 1.091 4493 T CB -0.075 68.779 68.868 -0.023 0.000 0.935 4493 T HN 0.472 nan 8.240 nan 0.000 0.488 4494 E N 0.475 120.661 120.200 -0.025 0.000 2.051 4494 E HA 0.076 4.426 4.350 0.000 0.000 0.189 4494 E C 0.888 177.479 176.600 -0.015 0.000 0.979 4494 E CA 0.401 56.791 56.400 -0.018 0.000 0.803 4494 E CB -0.120 29.566 29.700 -0.023 0.000 0.761 4494 E HN 0.444 nan 8.360 nan 0.000 0.451 4495 C N 1.548 120.834 119.300 -0.025 0.000 2.633 4495 C HA 0.026 4.486 4.460 0.000 0.000 0.345 4495 C C 1.528 176.507 174.990 -0.019 0.000 1.384 4495 C CA -0.498 58.508 59.018 -0.020 0.000 2.418 4495 C CB 0.254 27.974 27.740 -0.033 0.000 2.425 4495 C HN 0.433 nan 8.230 nan 0.000 0.705 4496 D N -0.634 119.755 120.400 -0.018 0.000 2.324 4496 D HA 0.112 4.752 4.640 0.000 0.000 0.212 4496 D C 0.257 176.542 176.300 -0.025 0.000 0.984 4496 D CA 1.097 55.087 54.000 -0.017 0.000 0.885 4496 D CB 0.186 40.980 40.800 -0.010 0.000 0.996 4496 D HN 0.553 nan 8.370 nan 0.000 0.505 4497 T N 0.066 114.597 114.554 -0.037 0.000 2.916 4497 T HA 0.464 4.814 4.350 0.000 0.000 0.305 4497 T C -0.681 173.980 174.700 -0.065 0.000 1.119 4497 T CA -0.607 61.465 62.100 -0.047 0.000 1.008 4497 T CB 3.028 71.866 68.868 -0.049 0.000 1.129 4497 T HN -0.354 nan 8.240 nan 0.000 0.480 4498 V N 2.621 122.503 119.914 -0.053 0.000 2.417 4498 V HA 0.572 4.692 4.120 0.000 0.000 0.291 4498 V C -0.228 175.834 176.094 -0.053 0.000 1.024 4498 V CA -0.681 61.594 62.300 -0.043 0.000 0.861 4498 V CB 1.547 33.371 31.823 0.002 0.000 0.985 4498 V HN 0.856 nan 8.190 nan 0.000 0.436 4499 Q N 3.392 123.154 119.800 -0.064 0.000 2.347 4499 Q HA 0.684 5.024 4.340 0.000 0.000 0.265 4499 Q C -0.499 175.511 176.000 0.016 0.000 1.024 4499 Q CA -0.579 55.178 55.803 -0.075 0.000 0.731 4499 Q CB 1.602 30.270 28.738 -0.117 0.000 1.245 4499 Q HN 0.931 nan 8.270 nan 0.000 0.472 4500 A N 3.980 126.797 122.820 -0.006 0.000 2.354 4500 A HA 0.318 4.638 4.320 0.000 0.000 0.281 4500 A C -1.371 176.226 177.584 0.022 0.000 1.174 4500 A CA -0.277 51.822 52.037 0.104 0.000 0.828 4500 A CB 0.053 19.126 19.000 0.122 0.000 1.099 4500 A HN 0.754 nan 8.150 nan 0.000 0.516 4501 W N 3.732 125.106 121.300 0.124 0.000 2.308 4501 W HA 0.542 5.202 4.660 -0.000 0.000 0.311 4501 W C -0.149 176.412 176.519 0.071 0.000 1.088 4501 W CA -0.176 57.222 57.345 0.087 0.000 1.309 4501 W CB 0.718 30.230 29.460 0.087 0.000 1.229 4501 W HN 0.482 nan 8.180 nan 0.000 0.427 4502 L N 0.000 121.342 121.223 0.199 0.000 2.949 4502 L HA 0.000 4.340 4.340 0.000 0.000 0.249 4502 L CA 0.000 54.918 54.840 0.130 0.000 0.813 4502 L CB 0.000 42.104 42.059 0.075 0.000 0.961 4502 L HN 0.000 nan 8.230 nan 0.000 0.502