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_L DATA FIRST_RESID 3402 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 3402 S HA 0.000 nan 4.470 nan 0.000 0.327 3402 S C 0.000 174.597 174.600 -0.005 0.000 1.055 3402 S CA 0.000 58.210 58.200 0.017 0.000 1.107 3402 S CB 0.000 63.218 63.200 0.031 0.000 0.593 3403 I N 3.219 123.784 120.570 -0.008 0.000 2.404 3403 I HA 0.519 4.689 4.170 0.000 0.000 0.293 3403 I C -1.104 174.939 176.117 -0.124 0.000 0.992 3403 I CA -0.787 60.451 61.300 -0.103 0.000 1.149 3403 I CB 1.935 39.813 38.000 -0.203 0.000 1.315 3403 I HN 0.348 nan 8.210 nan 0.000 0.446 3404 L N 7.303 128.445 121.223 -0.135 0.000 2.283 3404 L HA 0.377 4.717 4.340 0.000 0.000 0.281 3404 L C -0.354 176.484 176.870 -0.054 0.000 1.033 3404 L CA -0.052 54.752 54.840 -0.060 0.000 0.848 3404 L CB -0.063 41.972 42.059 -0.039 0.000 1.226 3404 L HN 0.432 nan 8.230 nan 0.000 0.429 3405 H N 2.824 121.986 119.070 0.154 0.000 2.582 3405 H HA 0.419 4.975 4.556 0.000 0.000 0.345 3405 H C -0.126 175.332 175.328 0.217 0.000 1.104 3405 H CA 0.167 56.380 56.048 0.275 0.000 1.390 3405 H CB 1.124 31.057 29.762 0.284 0.000 1.461 3405 H HN 0.638 nan 8.280 nan 0.000 0.551 3406 T N -0.332 114.482 114.554 0.434 0.000 2.824 3406 T HA 0.499 4.849 4.350 0.000 0.000 0.282 3406 T C -0.385 174.588 174.700 0.455 0.000 0.993 3406 T CA -0.888 61.431 62.100 0.364 0.000 0.967 3406 T CB 0.989 70.070 68.868 0.355 0.000 0.960 3406 T HN 0.226 nan 8.240 nan 0.000 0.441 3407 V N 4.366 124.487 119.914 0.344 0.000 2.444 3407 V HA 0.453 4.573 4.120 0.000 0.000 0.294 3407 V C 0.740 176.893 176.094 0.098 0.000 1.022 3407 V CA -0.889 61.538 62.300 0.212 0.000 0.850 3407 V CB 1.061 32.923 31.823 0.065 0.000 0.992 3407 V HN 1.102 nan 8.190 nan 0.000 0.426 3408 N N 2.003 120.675 118.700 -0.047 0.000 2.187 3408 N HA 0.261 5.001 4.740 0.000 0.000 0.212 3408 N C 0.017 175.410 175.510 -0.195 0.000 1.152 3408 N CA -0.657 52.161 53.050 -0.387 0.000 0.872 3408 N CB 0.720 38.798 38.487 -0.682 0.000 1.025 3408 N HN 0.372 nan 8.380 nan 0.000 0.514 3409 K N 0.610 120.968 120.400 -0.070 0.000 2.318 3409 K HA 0.309 4.629 4.320 0.000 0.000 0.249 3409 K C -0.754 175.836 176.600 -0.016 0.000 0.942 3409 K CA -0.782 55.491 56.287 -0.025 0.000 0.808 3409 K CB 1.991 34.495 32.500 0.007 0.000 1.189 3409 K HN 0.051 nan 8.250 nan 0.000 0.428 3410 S N 3.210 118.931 115.700 0.034 0.000 2.537 3410 S HA 0.080 4.550 4.470 0.000 0.000 0.286 3410 S C -1.388 173.127 174.600 -0.141 0.000 1.299 3410 S CA -0.948 57.274 58.200 0.036 0.000 1.067 3410 S CB 0.367 63.666 63.200 0.166 0.000 0.864 3410 S HN 0.441 nan 8.310 nan 0.000 0.494 3411 P HA -0.041 nan 4.420 nan 0.000 0.226 3411 P C 0.649 177.622 177.300 -0.545 0.000 1.153 3411 P CA 1.088 63.868 63.100 -0.532 0.000 0.777 3411 P CB -0.101 31.154 31.700 -0.741 0.000 0.794 3412 F N 0.052 119.997 119.950 -0.008 0.000 2.754 3412 F HA 0.194 4.721 4.527 0.000 0.000 0.297 3412 F C 2.532 178.322 175.800 -0.015 0.000 1.122 3412 F CA 0.262 58.249 58.000 -0.022 0.000 1.400 3412 F CB -0.213 38.759 39.000 -0.047 0.000 1.117 3412 F HN -0.011 nan 8.300 nan 0.000 0.587 3413 E N 0.057 120.308 120.200 0.085 0.000 2.332 3413 E HA 0.158 4.508 4.350 0.000 0.000 0.202 3413 E C 0.650 177.269 176.600 0.031 0.000 0.877 3413 E CA 0.067 56.506 56.400 0.065 0.000 0.979 3413 E CB 0.560 30.301 29.700 0.069 0.000 0.969 3413 E HN 0.101 nan 8.360 nan 0.000 0.495 3414 R N 0.603 121.106 120.500 0.005 0.000 2.832 3414 R HA 0.262 4.602 4.340 0.000 0.000 0.271 3414 R C 0.353 176.645 176.300 -0.014 0.000 0.996 3414 R CA -0.188 55.917 56.100 0.008 0.000 0.977 3414 R CB 0.934 31.247 30.300 0.021 0.000 1.168 3414 R HN 0.125 nan 8.270 nan 0.000 0.482 3415 N N -0.083 118.625 118.700 0.013 0.000 2.336 3415 N HA -0.031 4.709 4.740 0.000 0.000 0.189 3415 N C -0.063 175.456 175.510 0.016 0.000 1.113 3415 N CA 0.226 53.280 53.050 0.006 0.000 0.858 3415 N CB 0.368 38.876 38.487 0.035 0.000 0.970 3415 N HN 0.292 nan 8.380 nan 0.000 0.471 3416 S N 1.404 117.128 115.700 0.041 0.000 2.370 3416 S HA -0.055 4.415 4.470 0.000 0.000 0.226 3416 S C 1.759 176.311 174.600 -0.081 0.000 1.033 3416 S CA 0.420 58.673 58.200 0.088 0.000 1.011 3416 S CB -0.311 62.984 63.200 0.158 0.000 0.852 3416 S HN 0.346 nan 8.310 nan 0.000 0.457 3417 L N 1.921 123.071 121.223 -0.121 0.000 2.046 3417 L HA -0.136 4.204 4.340 0.000 0.000 0.208 3417 L C 2.147 178.866 176.870 -0.251 0.000 1.077 3417 L CA 1.911 56.628 54.840 -0.205 0.000 0.747 3417 L CB -0.861 41.085 42.059 -0.189 0.000 0.896 3417 L HN 0.409 nan 8.230 nan 0.000 0.432 3418 E N -0.449 119.640 120.200 -0.184 0.000 2.051 3418 E HA -0.173 4.177 4.350 0.000 0.000 0.192 3418 E C 2.143 178.622 176.600 -0.202 0.000 0.991 3418 E CA 1.542 57.841 56.400 -0.170 0.000 0.799 3418 E CB 0.002 29.640 29.700 -0.103 0.000 0.748 3418 E HN 0.487 nan 8.360 nan 0.000 0.449 3419 S N 0.643 116.246 115.700 -0.161 0.000 2.368 3419 S HA -0.193 4.277 4.470 0.000 0.000 0.225 3419 S C 2.189 176.456 174.600 -0.555 0.000 1.030 3419 S CA 1.015 59.158 58.200 -0.095 0.000 0.999 3419 S CB -0.464 62.857 63.200 0.202 0.000 0.844 3419 S HN 0.457 nan 8.310 nan 0.000 0.459 3420 C N 1.961 120.588 119.300 -1.121 0.000 2.432 3420 C HA 0.033 4.493 4.460 0.000 0.000 0.277 3420 C C 2.367 176.908 174.990 -0.749 0.000 1.249 3420 C CA 0.564 58.661 59.018 -1.535 0.000 1.725 3420 C CB -1.563 25.320 27.740 -1.428 0.000 2.028 3420 C HN 0.578 nan 8.230 nan 0.000 0.477 3421 L N 0.730 121.655 121.223 -0.496 0.000 2.362 3421 L HA -0.081 4.259 4.340 0.000 0.000 0.219 3421 L C 2.708 179.400 176.870 -0.297 0.000 1.134 3421 L CA 1.658 56.298 54.840 -0.334 0.000 0.807 3421 L CB -0.676 41.233 42.059 -0.250 0.000 0.927 3421 L HN 0.486 nan 8.230 nan 0.000 0.447 3422 K N 0.026 120.218 120.400 -0.347 0.000 2.243 3422 K HA -0.051 4.269 4.320 0.000 0.000 0.201 3422 K C 1.434 177.688 176.600 -0.577 0.000 1.051 3422 K CA 0.965 56.974 56.287 -0.463 0.000 0.970 3422 K CB 0.204 32.352 32.500 -0.587 0.000 0.755 3422 K HN 0.187 nan 8.250 nan 0.000 0.465 3423 F N 0.564 120.428 119.950 -0.143 0.000 2.706 3423 F HA 0.371 4.898 4.527 0.000 0.000 0.308 3423 F C 0.614 176.404 175.800 -0.016 0.000 1.095 3423 F CA -0.658 57.337 58.000 -0.008 0.000 1.244 3423 F CB 0.536 39.637 39.000 0.168 0.000 1.063 3423 F HN -0.095 nan 8.300 nan 0.000 0.582 3424 A N 1.233 124.011 122.820 -0.069 0.000 2.450 3424 A HA 0.473 4.793 4.320 0.000 0.000 0.255 3424 A C 0.574 178.181 177.584 0.038 0.000 1.096 3424 A CA 0.157 52.134 52.037 -0.100 0.000 0.778 3424 A CB -0.247 18.526 19.000 -0.379 0.000 1.031 3424 A HN 0.261 nan 8.150 nan 0.000 0.494 3425 T N 0.090 114.726 114.554 0.136 0.000 2.948 3425 T HA 0.551 4.901 4.350 0.000 0.000 0.285 3425 T C 0.028 174.772 174.700 0.074 0.000 1.019 3425 T CA -0.628 61.525 62.100 0.089 0.000 1.013 3425 T CB 0.771 69.701 68.868 0.104 0.000 1.117 3425 T HN 0.727 nan 8.240 nan 0.000 0.533 3426 E N -0.009 120.220 120.200 0.047 0.000 2.708 3426 E HA 0.282 4.632 4.350 0.000 0.000 0.260 3426 E C 1.495 178.126 176.600 0.051 0.000 0.937 3426 E CA 1.788 58.211 56.400 0.038 0.000 0.953 3426 E CB -0.785 28.931 29.700 0.027 0.000 0.915 3426 E HN 1.257 nan 8.360 nan 0.000 0.487 3427 G N 2.232 111.062 108.800 0.049 0.000 2.176 3427 G HA2 -0.270 3.690 3.960 0.000 0.000 0.253 3427 G HA3 -0.270 3.690 3.960 0.000 0.000 0.253 3427 G C 0.364 175.312 174.900 0.080 0.000 0.979 3427 G CA 0.175 45.309 45.100 0.057 0.000 0.641 3427 G HN 0.987 nan 8.290 nan 0.000 0.530 3428 A N -0.100 122.782 122.820 0.104 0.000 2.304 3428 A HA 0.793 5.113 4.320 0.000 0.000 0.271 3428 A C 0.567 178.251 177.584 0.166 0.000 1.091 3428 A CA 0.802 52.929 52.037 0.150 0.000 0.812 3428 A CB 0.792 19.935 19.000 0.238 0.000 1.056 3428 A HN 1.047 nan 8.150 nan 0.000 0.489 3429 S N -0.307 115.504 115.700 0.185 0.000 2.501 3429 S HA 0.587 5.057 4.470 0.000 0.000 0.301 3429 S C -0.709 174.027 174.600 0.226 0.000 1.096 3429 S CA -0.530 57.799 58.200 0.215 0.000 1.063 3429 S CB 1.571 64.862 63.200 0.151 0.000 1.042 3429 S HN 0.584 nan 8.310 nan 0.000 0.494 3430 V N 3.632 123.682 119.914 0.227 0.000 2.444 3430 V HA 0.481 4.601 4.120 0.000 0.000 0.294 3430 V C -0.866 175.315 176.094 0.146 0.000 1.022 3430 V CA -0.720 61.685 62.300 0.175 0.000 0.850 3430 V CB 1.444 33.314 31.823 0.079 0.000 0.992 3430 V HN 0.720 nan 8.190 nan 0.000 0.426 3431 L N 6.756 128.019 121.223 0.067 0.000 2.313 3431 L HA 0.642 4.982 4.340 0.000 0.000 0.283 3431 L C -0.778 176.117 176.870 0.042 0.000 1.013 3431 L CA -0.002 54.819 54.840 -0.031 0.000 0.816 3431 L CB 1.312 43.172 42.059 -0.332 0.000 1.236 3431 L HN 0.545 nan 8.230 nan 0.000 0.419 3432 L N 6.656 127.904 121.223 0.042 0.000 2.272 3432 L HA 0.564 4.904 4.340 0.000 0.000 0.289 3432 L C -0.568 176.382 176.870 0.133 0.000 1.032 3432 L CA -0.501 54.385 54.840 0.076 0.000 0.810 3432 L CB 0.812 42.869 42.059 -0.004 0.000 1.205 3432 L HN 0.698 nan 8.230 nan 0.000 0.422 3433 F N 0.600 120.480 119.950 -0.117 0.000 2.726 3433 F HA 0.690 5.217 4.527 0.000 0.000 0.324 3433 F C 0.358 176.133 175.800 -0.042 0.000 1.140 3433 F CA -1.220 56.716 58.000 -0.107 0.000 0.964 3433 F CB 0.642 39.562 39.000 -0.132 0.000 1.399 3433 F HN 0.582 nan 8.300 nan 0.000 0.491 3434 E N -0.337 119.749 120.200 -0.190 0.000 3.374 3434 E HA -0.294 4.056 4.350 0.000 0.000 0.319 3434 E C 0.099 176.572 176.600 -0.210 0.000 1.492 3434 E CA 1.755 58.004 56.400 -0.251 0.000 1.899 3434 E CB -1.054 28.354 29.700 -0.486 0.000 1.894 3434 E HN 0.833 nan 8.360 nan 0.000 0.484 3435 D N -0.068 120.236 120.400 -0.161 0.000 2.378 3435 D HA 0.041 4.681 4.640 0.000 0.000 0.227 3435 D C 1.483 177.746 176.300 -0.062 0.000 1.012 3435 D CA 1.074 55.043 54.000 -0.052 0.000 0.905 3435 D CB -0.563 40.291 40.800 0.089 0.000 0.895 3435 D HN 0.453 nan 8.370 nan 0.000 0.532 3436 G N 0.258 108.970 108.800 -0.147 0.000 2.650 3436 G HA2 -0.159 3.801 3.960 0.000 0.000 0.214 3436 G HA3 -0.159 3.801 3.960 0.000 0.000 0.214 3436 G C 1.557 176.390 174.900 -0.112 0.000 1.136 3436 G CA -0.124 44.916 45.100 -0.100 0.000 0.789 3436 G HN 0.179 nan 8.290 nan 0.000 0.536 3437 I N 0.417 120.861 120.570 -0.210 0.000 2.208 3437 I HA -0.154 4.016 4.170 0.000 0.000 0.245 3437 I C 2.280 178.243 176.117 -0.257 0.000 1.097 3437 I CA 0.880 62.022 61.300 -0.263 0.000 1.363 3437 I CB -0.440 37.340 38.000 -0.367 0.000 1.051 3437 I HN 0.343 nan 8.210 nan 0.000 0.413 3438 Y N -0.195 120.071 120.300 -0.058 0.000 2.465 3438 Y HA -0.228 4.322 4.550 0.000 0.000 0.289 3438 Y C 2.340 178.224 175.900 -0.028 0.000 1.150 3438 Y CA 0.603 58.676 58.100 -0.045 0.000 1.293 3438 Y CB -0.661 37.873 38.460 0.123 0.000 0.977 3438 Y HN 0.193 nan 8.280 nan 0.000 0.556 3439 A N -0.111 122.721 122.820 0.020 0.000 2.067 3439 A HA 0.138 4.458 4.320 0.000 0.000 0.217 3439 A C 2.192 179.749 177.584 -0.044 0.000 1.156 3439 A CA 1.013 53.014 52.037 -0.060 0.000 0.683 3439 A CB -0.615 18.304 19.000 -0.136 0.000 0.808 3439 A HN 0.343 nan 8.150 nan 0.000 0.455 3440 A N -0.589 122.196 122.820 -0.058 0.000 2.251 3440 A HA 0.436 4.756 4.320 0.000 0.000 0.209 3440 A C 0.682 178.227 177.584 -0.065 0.000 1.187 3440 A CA -0.200 51.799 52.037 -0.064 0.000 0.823 3440 A CB -0.337 18.621 19.000 -0.070 0.000 0.846 3440 A HN 0.400 nan 8.150 nan 0.000 0.486 3441 L N 1.076 122.256 121.223 -0.072 0.000 2.319 3441 L HA 0.402 4.742 4.340 0.000 0.000 0.280 3441 L C 0.763 177.614 176.870 -0.031 0.000 1.099 3441 L CA -0.596 54.186 54.840 -0.097 0.000 0.828 3441 L CB 0.995 42.928 42.059 -0.209 0.000 1.150 3441 L HN 0.277 nan 8.230 nan 0.000 0.442 3442 A N 2.578 125.387 122.820 -0.018 0.000 2.477 3442 A HA 0.480 4.800 4.320 0.000 0.000 0.246 3442 A C 1.157 178.748 177.584 0.012 0.000 1.078 3442 A CA 0.638 52.675 52.037 0.001 0.000 0.770 3442 A CB 0.239 19.242 19.000 0.006 0.000 1.011 3442 A HN 1.108 nan 8.150 nan 0.000 0.494 3443 G N 1.344 110.152 108.800 0.014 0.000 2.179 3443 G HA2 -0.152 3.808 3.960 0.000 0.000 0.220 3443 G HA3 -0.152 3.808 3.960 0.000 0.000 0.220 3443 G C 0.550 175.460 174.900 0.017 0.000 0.990 3443 G CA 0.806 45.915 45.100 0.015 0.000 0.646 3443 G HN 2.001 nan 8.290 nan 0.000 0.517 3444 T N -2.036 112.543 114.554 0.042 0.000 2.882 3444 T HA 0.534 4.884 4.350 0.000 0.000 0.287 3444 T C 1.292 176.056 174.700 0.106 0.000 1.014 3444 T CA 0.435 62.585 62.100 0.084 0.000 1.049 3444 T CB 1.734 70.754 68.868 0.254 0.000 1.001 3444 T HN 0.324 nan 8.240 nan 0.000 0.525 3445 R N 0.402 120.982 120.500 0.133 0.000 2.226 3445 R HA -0.095 4.245 4.340 0.000 0.000 0.246 3445 R C 1.705 178.080 176.300 0.125 0.000 1.161 3445 R CA 1.828 58.003 56.100 0.126 0.000 0.997 3445 R CB -0.562 29.832 30.300 0.157 0.000 0.870 3445 R HN 0.723 nan 8.270 nan 0.000 0.465 3446 V N -3.199 116.808 119.914 0.156 0.000 3.578 3446 V HA 0.125 4.245 4.120 0.000 0.000 0.290 3446 V C 1.586 177.687 176.094 0.011 0.000 1.376 3446 V CA 0.403 62.729 62.300 0.044 0.000 1.083 3446 V CB 0.463 32.258 31.823 -0.046 0.000 0.911 3446 V HN 0.219 nan 8.190 nan 0.000 0.433 3447 E N 1.354 121.573 120.200 0.032 0.000 2.086 3447 E HA -0.304 4.046 4.350 0.000 0.000 0.200 3447 E C 2.215 178.807 176.600 -0.014 0.000 1.012 3447 E CA 2.041 58.445 56.400 0.007 0.000 0.812 3447 E CB -0.195 29.512 29.700 0.012 0.000 0.743 3447 E HN 0.689 nan 8.360 nan 0.000 0.453 3448 S N 0.235 115.929 115.700 -0.011 0.000 2.359 3448 S HA -0.270 4.200 4.470 0.000 0.000 0.223 3448 S C 2.089 176.669 174.600 -0.035 0.000 1.039 3448 S CA 2.090 60.277 58.200 -0.021 0.000 1.042 3448 S CB -0.329 62.861 63.200 -0.016 0.000 0.915 3448 S HN 0.512 nan 8.310 nan 0.000 0.439 3449 Q N -0.105 119.671 119.800 -0.041 0.000 2.224 3449 Q HA -0.012 4.328 4.340 0.000 0.000 0.203 3449 Q C 2.048 178.005 176.000 -0.071 0.000 0.970 3449 Q CA 1.519 57.286 55.803 -0.060 0.000 0.865 3449 Q CB -0.433 28.263 28.738 -0.070 0.000 0.922 3449 Q HN 0.471 nan 8.270 nan 0.000 0.445 3450 V N 1.677 121.551 119.914 -0.067 0.000 2.307 3450 V HA -0.218 3.902 4.120 0.000 0.000 0.245 3450 V C 2.236 178.291 176.094 -0.065 0.000 1.045 3450 V CA 2.211 64.466 62.300 -0.074 0.000 1.024 3450 V CB -0.851 30.931 31.823 -0.067 0.000 0.651 3450 V HN 0.481 nan 8.190 nan 0.000 0.449 3451 T N -0.689 113.834 114.554 -0.052 0.000 2.720 3451 T HA -0.217 4.133 4.350 0.000 0.000 0.268 3451 T C 1.908 176.578 174.700 -0.049 0.000 1.037 3451 T CA 1.429 63.501 62.100 -0.048 0.000 1.144 3451 T CB -0.273 68.573 68.868 -0.037 0.000 0.864 3451 T HN 0.410 nan 8.240 nan 0.000 0.444 3452 E N 1.013 121.183 120.200 -0.050 0.000 2.118 3452 E HA -0.109 4.241 4.350 0.000 0.000 0.195 3452 E C 2.379 178.945 176.600 -0.057 0.000 0.992 3452 E CA 1.119 57.489 56.400 -0.050 0.000 0.804 3452 E CB -0.219 29.449 29.700 -0.053 0.000 0.741 3452 E HN 0.512 nan 8.360 nan 0.000 0.458 3453 A N 0.586 123.366 122.820 -0.066 0.000 2.119 3453 A HA -0.050 4.270 4.320 0.000 0.000 0.217 3453 A C 2.207 179.756 177.584 -0.059 0.000 1.153 3453 A CA 0.335 52.330 52.037 -0.070 0.000 0.692 3453 A CB -0.419 18.528 19.000 -0.087 0.000 0.799 3453 A HN 0.208 nan 8.150 nan 0.000 0.458 3454 L N -0.621 120.566 121.223 -0.059 0.000 2.261 3454 L HA -0.163 4.177 4.340 0.000 0.000 0.216 3454 L C 2.672 179.514 176.870 -0.047 0.000 1.114 3454 L CA 0.680 55.484 54.840 -0.059 0.000 0.777 3454 L CB -0.852 41.170 42.059 -0.061 0.000 0.910 3454 L HN 0.514 nan 8.230 nan 0.000 0.440 3455 G N 1.397 110.172 108.800 -0.042 0.000 2.806 3455 G HA2 -0.314 3.646 3.960 0.000 0.000 0.214 3455 G HA3 -0.314 3.646 3.960 0.000 0.000 0.214 3455 G C 1.455 176.339 174.900 -0.025 0.000 1.331 3455 G CA 1.108 46.189 45.100 -0.033 0.000 0.807 3455 G HN 0.386 nan 8.290 nan 0.000 0.644 3456 K N 0.489 120.875 120.400 -0.023 0.000 2.404 3456 K HA 0.266 4.586 4.320 0.000 0.000 0.194 3456 K C 0.483 177.083 176.600 0.001 0.000 1.023 3456 K CA 0.040 56.321 56.287 -0.010 0.000 1.094 3456 K CB -0.086 32.409 32.500 -0.009 0.000 0.841 3456 K HN 0.402 nan 8.250 nan 0.000 0.523 3457 L N 1.001 122.218 121.223 -0.010 0.000 2.319 3457 L HA 0.439 4.779 4.340 0.000 0.000 0.267 3457 L C -0.344 176.526 176.870 0.001 0.000 1.011 3457 L CA -1.073 53.772 54.840 0.009 0.000 0.818 3457 L CB 2.002 44.058 42.059 -0.005 0.000 1.316 3457 L HN -0.140 nan 8.230 nan 0.000 0.432 3458 K N 3.154 123.584 120.400 0.049 0.000 2.299 3458 K HA 0.511 4.831 4.320 0.000 0.000 0.268 3458 K C -1.113 175.501 176.600 0.022 0.000 1.075 3458 K CA -0.300 56.000 56.287 0.022 0.000 0.936 3458 K CB 0.977 33.592 32.500 0.192 0.000 1.228 3458 K HN 0.388 nan 8.250 nan 0.000 0.454 3459 L N 3.890 125.010 121.223 -0.171 0.000 2.312 3459 L HA 0.450 4.790 4.340 0.000 0.000 0.281 3459 L C -0.610 176.061 176.870 -0.332 0.000 1.070 3459 L CA -0.799 53.972 54.840 -0.115 0.000 0.805 3459 L CB 0.236 42.234 42.059 -0.102 0.000 1.174 3459 L HN 0.456 nan 8.230 nan 0.000 0.434 3460 Y N 1.447 121.710 120.300 -0.062 0.000 2.609 3460 Y HA 0.688 5.238 4.550 0.000 0.000 0.342 3460 Y C -0.356 175.487 175.900 -0.096 0.000 1.058 3460 Y CA -0.952 57.100 58.100 -0.080 0.000 1.055 3460 Y CB 2.259 40.658 38.460 -0.102 0.000 1.292 3460 Y HN 0.202 nan 8.280 nan 0.000 0.476 3461 V N 2.845 122.797 119.914 0.063 0.000 2.808 3461 V HA 0.502 4.623 4.120 0.000 0.000 0.308 3461 V C -1.742 174.328 176.094 -0.041 0.000 1.099 3461 V CA -0.911 61.383 62.300 -0.011 0.000 0.920 3461 V CB 1.940 33.744 31.823 -0.032 0.000 1.014 3461 V HN 0.656 nan 8.190 nan 0.000 0.425 3462 L N 6.806 127.983 121.223 -0.076 0.000 2.385 3462 L HA 0.527 4.867 4.340 0.000 0.000 0.281 3462 L C 1.452 178.271 176.870 -0.084 0.000 1.106 3462 L CA 1.465 56.231 54.840 -0.124 0.000 0.856 3462 L CB 0.935 42.904 42.059 -0.149 0.000 1.186 3462 L HN 0.846 nan 8.230 nan 0.000 0.453 3463 G N 5.614 114.371 108.800 -0.073 0.000 2.553 3463 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 3463 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 3463 G C -0.761 174.131 174.900 -0.014 0.000 1.195 3463 G CA 1.016 46.099 45.100 -0.029 0.000 0.779 3463 G HN 0.686 nan 8.290 nan 0.000 0.577 3464 P HA -0.101 nan 4.420 nan 0.000 0.218 3464 P C 1.339 178.673 177.300 0.057 0.000 1.152 3464 P CA 1.564 64.686 63.100 0.038 0.000 0.857 3464 P CB 0.029 31.765 31.700 0.060 0.000 0.787 3465 D N -1.632 118.783 120.400 0.025 0.000 2.249 3465 D HA -0.002 4.638 4.640 0.000 0.000 0.205 3465 D C 2.019 178.315 176.300 -0.006 0.000 0.962 3465 D CA 0.606 54.619 54.000 0.021 0.000 0.860 3465 D CB -0.243 40.559 40.800 0.004 0.000 0.955 3465 D HN 0.166 nan 8.370 nan 0.000 0.505 3466 L N 0.939 122.162 121.223 -0.001 0.000 1.994 3466 L HA -0.180 4.160 4.340 0.000 0.000 0.208 3466 L C 2.422 179.368 176.870 0.128 0.000 1.071 3466 L CA 1.307 56.172 54.840 0.041 0.000 0.745 3466 L CB -0.108 41.975 42.059 0.041 0.000 0.892 3466 L HN -0.061 nan 8.230 nan 0.000 0.431 3467 K N -0.133 120.320 120.400 0.089 0.000 2.026 3467 K HA -0.159 4.161 4.320 0.000 0.000 0.208 3467 K C 2.139 178.783 176.600 0.074 0.000 1.048 3467 K CA 1.378 57.712 56.287 0.079 0.000 0.929 3467 K CB -0.403 32.132 32.500 0.058 0.000 0.713 3467 K HN 0.284 nan 8.250 nan 0.000 0.439 3468 A N 1.844 124.708 122.820 0.074 0.000 1.986 3468 A HA -0.201 4.119 4.320 0.000 0.000 0.220 3468 A C 1.866 179.505 177.584 0.091 0.000 1.171 3468 A CA 1.523 53.605 52.037 0.075 0.000 0.640 3468 A CB -0.396 18.651 19.000 0.078 0.000 0.811 3468 A HN 0.264 nan 8.150 nan 0.000 0.451 3469 R N -1.712 118.865 120.500 0.129 0.000 2.359 3469 R HA 0.287 4.627 4.340 0.000 0.000 0.231 3469 R C 0.885 177.311 176.300 0.211 0.000 0.913 3469 R CA 0.472 56.707 56.100 0.225 0.000 1.075 3469 R CB 0.117 30.564 30.300 0.245 0.000 1.087 3469 R HN 0.695 nan 8.270 nan 0.000 0.515 3470 G N 1.027 109.852 108.800 0.042 0.000 2.164 3470 G HA2 -0.236 3.724 3.960 0.000 0.000 0.212 3470 G HA3 -0.236 3.724 3.960 0.000 0.000 0.212 3470 G C -0.409 174.127 174.900 -0.606 0.000 1.031 3470 G CA -0.562 44.379 45.100 -0.265 0.000 0.730 3470 G HN 0.201 nan 8.290 nan 0.000 0.501 3471 F N 0.991 120.963 119.950 0.038 0.000 2.574 3471 F HA 0.640 5.167 4.527 0.000 0.000 0.313 3471 F C 0.672 176.483 175.800 0.018 0.000 1.130 3471 F CA -0.391 57.629 58.000 0.033 0.000 0.936 3471 F CB 2.017 41.043 39.000 0.042 0.000 1.219 3471 F HN 0.284 nan 8.300 nan 0.000 0.445 3472 S N 0.070 115.872 115.700 0.171 0.000 2.669 3472 S HA 0.235 4.705 4.470 0.000 0.000 0.270 3472 S C 0.408 175.070 174.600 0.104 0.000 1.225 3472 S CA -0.729 57.533 58.200 0.103 0.000 0.991 3472 S CB 1.096 64.334 63.200 0.062 0.000 0.987 3472 S HN 0.566 nan 8.310 nan 0.000 0.552 3473 D N 0.924 121.362 120.400 0.064 0.000 2.265 3473 D HA -0.089 4.551 4.640 0.000 0.000 0.208 3473 D C 1.719 178.044 176.300 0.041 0.000 0.977 3473 D CA 1.032 55.058 54.000 0.044 0.000 0.871 3473 D CB -0.166 40.650 40.800 0.027 0.000 0.925 3473 D HN 0.625 nan 8.370 nan 0.000 0.485 3474 E N 0.604 120.834 120.200 0.050 0.000 2.106 3474 E HA -0.098 4.252 4.350 0.000 0.000 0.192 3474 E C 1.830 178.464 176.600 0.056 0.000 0.984 3474 E CA 0.516 56.943 56.400 0.044 0.000 0.806 3474 E CB -0.273 29.453 29.700 0.043 0.000 0.750 3474 E HN 0.291 nan 8.360 nan 0.000 0.458 3475 R N 1.049 121.606 120.500 0.095 0.000 2.328 3475 R HA 0.077 4.417 4.340 0.000 0.000 0.207 3475 R C 0.562 176.892 176.300 0.049 0.000 1.056 3475 R CA 0.055 56.225 56.100 0.117 0.000 1.016 3475 R CB -0.690 29.772 30.300 0.270 0.000 0.872 3475 R HN 0.039 nan 8.270 nan 0.000 0.471 3476 V N 2.324 122.254 119.914 0.028 0.000 2.583 3476 V HA 0.108 4.228 4.120 0.000 0.000 0.287 3476 V C 1.153 177.238 176.094 -0.014 0.000 1.051 3476 V CA -0.595 61.700 62.300 -0.008 0.000 1.010 3476 V CB 1.285 33.100 31.823 -0.013 0.000 0.988 3476 V HN 0.067 nan 8.190 nan 0.000 0.478 3477 I N 6.991 127.544 120.570 -0.027 0.000 2.742 3477 I HA 0.061 4.231 4.170 0.000 0.000 0.287 3477 I C -1.946 174.148 176.117 -0.037 0.000 1.186 3477 I CA -1.086 60.197 61.300 -0.029 0.000 1.417 3477 I CB 0.489 38.468 38.000 -0.036 0.000 1.377 3477 I HN 0.467 nan 8.210 nan 0.000 0.556 3478 P HA -0.003 nan 4.420 nan 0.000 0.261 3478 P C 0.772 178.041 177.300 -0.053 0.000 1.183 3478 P CA 0.783 63.861 63.100 -0.036 0.000 0.761 3478 P CB 0.598 32.282 31.700 -0.026 0.000 0.785 3479 G N 2.942 111.701 108.800 -0.068 0.000 2.339 3479 G HA2 -0.189 3.771 3.960 0.000 0.000 0.209 3479 G HA3 -0.189 3.771 3.960 0.000 0.000 0.209 3479 G C 0.092 174.909 174.900 -0.138 0.000 1.015 3479 G CA -0.456 44.589 45.100 -0.092 0.000 0.635 3479 G HN 0.486 nan 8.290 nan 0.000 0.499 3480 I N 3.091 123.585 120.570 -0.125 0.000 2.396 3480 I HA 0.356 4.526 4.170 0.000 0.000 0.289 3480 I C 0.484 176.500 176.117 -0.167 0.000 1.056 3480 I CA -0.220 60.983 61.300 -0.162 0.000 1.365 3480 I CB 1.336 39.272 38.000 -0.107 0.000 1.407 3480 I HN 0.086 nan 8.210 nan 0.000 0.509 3481 S N 5.400 120.930 115.700 -0.283 0.000 2.548 3481 S HA 0.273 4.743 4.470 0.000 0.000 0.277 3481 S C 0.034 174.614 174.600 -0.033 0.000 1.315 3481 S CA -0.669 57.421 58.200 -0.184 0.000 1.050 3481 S CB 1.261 64.280 63.200 -0.301 0.000 0.918 3481 S HN 0.336 nan 8.310 nan 0.000 0.497 3482 V N 4.438 124.354 119.914 0.003 0.000 2.439 3482 V HA 0.603 4.723 4.120 0.000 0.000 0.282 3482 V C 0.145 176.264 176.094 0.043 0.000 1.039 3482 V CA -0.495 61.816 62.300 0.019 0.000 0.913 3482 V CB 1.075 32.902 31.823 0.006 0.000 0.983 3482 V HN 0.742 nan 8.190 nan 0.000 0.460 3483 V N 1.192 121.120 119.914 0.024 0.000 3.078 3483 V HA 0.825 4.945 4.120 0.000 0.000 0.311 3483 V C -0.750 175.314 176.094 -0.051 0.000 1.138 3483 V CA -0.927 61.378 62.300 0.007 0.000 1.007 3483 V CB 2.130 33.961 31.823 0.013 0.000 1.045 3483 V HN 0.794 nan 8.190 nan 0.000 0.432 3484 D N 0.879 121.260 120.400 -0.031 0.000 2.539 3484 D HA 0.304 4.944 4.640 0.000 0.000 0.280 3484 D C 0.837 177.093 176.300 -0.074 0.000 1.208 3484 D CA -0.292 53.670 54.000 -0.063 0.000 1.088 3484 D CB 0.234 41.051 40.800 0.029 0.000 1.149 3484 D HN 0.515 nan 8.370 nan 0.000 0.596 3485 Y N -0.608 119.758 120.300 0.110 0.000 2.242 3485 Y HA -0.027 4.523 4.550 0.000 0.000 0.291 3485 Y C 2.666 178.617 175.900 0.085 0.000 1.137 3485 Y CA 1.605 59.782 58.100 0.129 0.000 1.181 3485 Y CB -0.409 38.092 38.460 0.068 0.000 0.989 3485 Y HN 0.471 nan 8.280 nan 0.000 0.527 3486 A N -0.070 122.858 122.820 0.180 0.000 1.972 3486 A HA -0.115 4.205 4.320 0.000 0.000 0.219 3486 A C 2.486 180.118 177.584 0.079 0.000 1.169 3486 A CA 1.711 53.810 52.037 0.103 0.000 0.635 3486 A CB -1.373 17.672 19.000 0.075 0.000 0.810 3486 A HN 0.475 nan 8.150 nan 0.000 0.446 3487 G N -1.760 107.083 108.800 0.072 0.000 2.421 3487 G HA2 -0.136 3.824 3.960 0.000 0.000 0.217 3487 G HA3 -0.136 3.824 3.960 0.000 0.000 0.217 3487 G C 1.477 176.406 174.900 0.048 0.000 1.143 3487 G CA 0.785 45.907 45.100 0.036 0.000 0.784 3487 G HN 0.535 nan 8.290 nan 0.000 0.541 3488 F N 0.966 120.847 119.950 -0.115 0.000 2.102 3488 F HA -0.158 4.369 4.527 0.000 0.000 0.298 3488 F C 2.683 178.409 175.800 -0.124 0.000 1.105 3488 F CA 0.905 58.809 58.000 -0.160 0.000 1.239 3488 F CB 0.095 38.996 39.000 -0.164 0.000 0.991 3488 F HN 0.013 nan 8.300 nan 0.000 0.474 3489 V N 0.656 120.659 119.914 0.148 0.000 2.332 3489 V HA -0.347 3.773 4.120 0.000 0.000 0.248 3489 V C 1.888 177.992 176.094 0.017 0.000 1.055 3489 V CA 2.242 64.544 62.300 0.004 0.000 1.038 3489 V CB -0.688 31.123 31.823 -0.019 0.000 0.651 3489 V HN 0.370 nan 8.190 nan 0.000 0.450 3490 D N -0.062 120.350 120.400 0.020 0.000 2.117 3490 D HA -0.122 4.519 4.640 0.000 0.000 0.197 3490 D C 2.177 178.457 176.300 -0.033 0.000 0.987 3490 D CA 1.168 55.163 54.000 -0.008 0.000 0.829 3490 D CB -0.197 40.598 40.800 -0.009 0.000 0.961 3490 D HN 0.350 nan 8.370 nan 0.000 0.460 3491 L N 0.833 122.019 121.223 -0.062 0.000 2.042 3491 L HA -0.172 4.168 4.340 0.000 0.000 0.210 3491 L C 2.633 179.467 176.870 -0.059 0.000 1.076 3491 L CA 1.659 56.417 54.840 -0.137 0.000 0.749 3491 L CB -0.886 41.007 42.059 -0.277 0.000 0.893 3491 L HN 0.160 nan 8.230 nan 0.000 0.432 3492 T N -4.633 109.926 114.554 0.009 0.000 3.007 3492 T HA -0.122 4.228 4.350 0.000 0.000 0.270 3492 T C 1.658 176.347 174.700 -0.018 0.000 1.107 3492 T CA 1.344 63.449 62.100 0.007 0.000 1.118 3492 T CB -0.498 68.378 68.868 0.013 0.000 0.889 3492 T HN 0.493 nan 8.240 nan 0.000 0.506 3493 T N -1.151 113.390 114.554 -0.022 0.000 3.037 3493 T HA 0.248 4.598 4.350 0.000 0.000 0.252 3493 T C 1.704 176.393 174.700 -0.019 0.000 1.073 3493 T CA 0.089 62.176 62.100 -0.022 0.000 1.091 3493 T CB -0.070 68.786 68.868 -0.020 0.000 0.935 3493 T HN 0.455 nan 8.240 nan 0.000 0.488 3494 E N 0.447 120.632 120.200 -0.024 0.000 2.072 3494 E HA 0.071 4.421 4.350 0.000 0.000 0.190 3494 E C 0.687 177.278 176.600 -0.016 0.000 0.982 3494 E CA 0.432 56.820 56.400 -0.019 0.000 0.803 3494 E CB -0.071 29.614 29.700 -0.025 0.000 0.755 3494 E HN 0.484 nan 8.360 nan 0.000 0.453 3495 C N 1.477 120.763 119.300 -0.024 0.000 2.480 3495 C HA 0.070 4.530 4.460 0.000 0.000 0.358 3495 C C 1.454 176.433 174.990 -0.018 0.000 1.309 3495 C CA -0.698 58.309 59.018 -0.019 0.000 2.465 3495 C CB 0.424 28.147 27.740 -0.028 0.000 2.379 3495 C HN 0.405 nan 8.230 nan 0.000 0.642 3496 D N -0.381 120.009 120.400 -0.016 0.000 2.327 3496 D HA 0.096 4.736 4.640 0.000 0.000 0.205 3496 D C 0.278 176.563 176.300 -0.024 0.000 0.989 3496 D CA 1.092 55.082 54.000 -0.016 0.000 0.873 3496 D CB 0.186 40.980 40.800 -0.010 0.000 0.955 3496 D HN 0.568 nan 8.370 nan 0.000 0.515 3497 T N -0.161 114.372 114.554 -0.034 0.000 2.932 3497 T HA 0.398 4.748 4.350 0.000 0.000 0.318 3497 T C -0.773 173.894 174.700 -0.055 0.000 1.265 3497 T CA -0.619 61.456 62.100 -0.043 0.000 1.036 3497 T CB 2.982 71.822 68.868 -0.046 0.000 1.209 3497 T HN -0.359 nan 8.240 nan 0.000 0.484 3498 V N 2.609 122.497 119.914 -0.044 0.000 2.398 3498 V HA 0.582 4.702 4.120 0.000 0.000 0.286 3498 V C -0.174 175.896 176.094 -0.039 0.000 1.026 3498 V CA -0.645 61.639 62.300 -0.028 0.000 0.868 3498 V CB 1.479 33.306 31.823 0.006 0.000 0.982 3498 V HN 0.844 nan 8.190 nan 0.000 0.443 3499 Q N 3.288 123.062 119.800 -0.043 0.000 2.327 3499 Q HA 0.724 5.064 4.340 0.000 0.000 0.270 3499 Q C -0.614 175.409 176.000 0.040 0.000 1.022 3499 Q CA -0.577 55.191 55.803 -0.058 0.000 0.773 3499 Q CB 1.797 30.471 28.738 -0.107 0.000 1.251 3499 Q HN 0.921 nan 8.270 nan 0.000 0.457 3500 A N 3.921 126.729 122.820 -0.020 0.000 2.301 3500 A HA 0.449 4.769 4.320 0.000 0.000 0.298 3500 A C -1.553 175.995 177.584 -0.059 0.000 1.185 3500 A CA -0.403 51.684 52.037 0.083 0.000 0.830 3500 A CB 0.253 19.316 19.000 0.106 0.000 1.112 3500 A HN 0.788 nan 8.150 nan 0.000 0.508 3501 W N 3.862 125.241 121.300 0.133 0.000 2.282 3501 W HA 0.528 5.188 4.660 0.000 0.000 0.322 3501 W C -0.211 176.352 176.519 0.073 0.000 1.011 3501 W CA -0.226 57.175 57.345 0.095 0.000 1.392 3501 W CB 0.714 30.232 29.460 0.097 0.000 1.215 3501 W HN 0.485 nan 8.180 nan 0.000 0.394 3502 L N 0.000 121.327 121.223 0.173 0.000 2.949 3502 L HA 0.000 4.340 4.340 0.000 0.000 0.249 3502 L CA 0.000 54.909 54.840 0.115 0.000 0.813 3502 L CB 0.000 42.095 42.059 0.060 0.000 0.961 3502 L HN 0.000 nan 8.230 nan 0.000 0.502