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 2w9j_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLLSNEEFLK KLTDLLQTHQ SKGTGSVYLS QKXNPVDXXE GSSASVLIRA DATA SEQUENCE KSGAAEKIST VVELDYFTDF FQSYAEVXKG QIVG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.336 176.300 0.059 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 L N 1.788 123.041 121.223 0.049 0.000 2.289 2 L HA 0.797 5.183 4.340 0.076 0.000 0.285 2 L C -1.590 175.315 176.870 0.058 0.000 1.049 2 L CA -0.258 54.613 54.840 0.051 0.000 0.804 2 L CB 1.386 43.462 42.059 0.028 0.000 1.195 2 L HN 0.614 nan 8.230 nan 0.000 0.428 3 L N 2.770 124.042 121.223 0.081 0.000 2.323 3 L HA 0.626 5.012 4.340 0.076 0.000 0.265 3 L C 0.302 177.223 176.870 0.084 0.000 1.012 3 L CA -0.840 54.059 54.840 0.099 0.000 0.820 3 L CB 2.188 44.348 42.059 0.168 0.000 1.334 3 L HN 0.709 nan 8.230 nan 0.000 0.427 4 S N -0.611 115.136 115.700 0.079 0.000 2.596 4 S HA 0.107 4.623 4.470 0.076 0.000 0.260 4 S C 0.593 175.261 174.600 0.113 0.000 1.336 4 S CA -0.283 57.955 58.200 0.062 0.000 0.993 4 S CB 0.427 63.652 63.200 0.042 0.000 0.923 4 S HN 0.710 nan 8.310 nan 0.000 0.567 5 N N 0.646 119.401 118.700 0.091 0.000 2.142 5 N HA -0.140 4.645 4.740 0.076 0.000 0.186 5 N C 1.865 177.503 175.510 0.213 0.000 1.023 5 N CA 1.175 54.344 53.050 0.198 0.000 0.852 5 N CB -0.184 38.405 38.487 0.169 0.000 0.998 5 N HN 0.844 nan 8.380 nan 0.000 0.424 6 E N 0.932 121.192 120.200 0.101 0.000 2.110 6 E HA -0.237 4.159 4.350 0.076 0.000 0.193 6 E C 1.694 178.340 176.600 0.077 0.000 0.988 6 E CA 1.004 57.442 56.400 0.065 0.000 0.804 6 E CB 0.178 29.891 29.700 0.021 0.000 0.745 6 E HN 0.220 nan 8.360 nan 0.000 0.458 7 E N -0.069 120.188 120.200 0.096 0.000 2.072 7 E HA -0.150 4.245 4.350 0.076 0.000 0.190 7 E C 1.674 178.348 176.600 0.123 0.000 0.982 7 E CA 0.951 57.401 56.400 0.085 0.000 0.803 7 E CB -0.445 29.300 29.700 0.074 0.000 0.755 7 E HN 0.331 nan 8.360 nan 0.000 0.453 8 F N 0.790 120.771 119.950 0.052 0.000 2.065 8 F HA -0.234 4.334 4.527 0.070 0.000 0.298 8 F C 1.765 177.597 175.800 0.054 0.000 1.112 8 F CA 1.782 59.828 58.000 0.077 0.000 1.212 8 F CB -0.286 38.800 39.000 0.144 0.000 0.975 8 F HN 0.046 nan 8.300 nan 0.000 0.476 9 L N 0.151 121.483 121.223 0.182 0.000 2.083 9 L HA -0.233 4.152 4.340 0.076 0.000 0.209 9 L C 2.486 179.293 176.870 -0.105 0.000 1.083 9 L CA 1.579 56.410 54.840 -0.015 0.000 0.752 9 L CB -0.744 41.317 42.059 0.003 0.000 0.899 9 L HN 0.115 nan 8.230 nan 0.000 0.433 10 K N 0.370 120.737 120.400 -0.056 0.000 2.002 10 K HA -0.192 4.173 4.320 0.076 0.000 0.209 10 K C 2.138 178.678 176.600 -0.100 0.000 1.048 10 K CA 1.470 57.717 56.287 -0.066 0.000 0.930 10 K CB -0.172 32.309 32.500 -0.032 0.000 0.714 10 K HN 0.236 nan 8.250 nan 0.000 0.438 11 K N 0.853 121.187 120.400 -0.111 0.000 2.152 11 K HA -0.152 4.213 4.320 0.076 0.000 0.206 11 K C 2.119 178.598 176.600 -0.203 0.000 1.048 11 K CA 0.821 57.029 56.287 -0.131 0.000 0.933 11 K CB -0.209 32.227 32.500 -0.108 0.000 0.721 11 K HN 0.038 nan 8.250 nan 0.000 0.447 12 L N 1.423 122.451 121.223 -0.324 0.000 2.042 12 L HA -0.211 4.174 4.340 0.076 0.000 0.210 12 L C 1.962 178.703 176.870 -0.215 0.000 1.076 12 L CA 1.920 56.551 54.840 -0.348 0.000 0.749 12 L CB -0.746 41.043 42.059 -0.450 0.000 0.893 12 L HN 0.102 nan 8.230 nan 0.000 0.432 13 T N -0.386 114.064 114.554 -0.174 0.000 2.652 13 T HA -0.193 4.202 4.350 0.076 0.000 0.267 13 T C 1.489 176.135 174.700 -0.091 0.000 1.039 13 T CA 1.612 63.637 62.100 -0.124 0.000 1.153 13 T CB -0.492 68.316 68.868 -0.101 0.000 0.863 13 T HN 0.418 nan 8.240 nan 0.000 0.428 14 D N 0.942 121.293 120.400 -0.081 0.000 2.158 14 D HA -0.077 4.608 4.640 0.076 0.000 0.197 14 D C 2.023 178.296 176.300 -0.045 0.000 0.995 14 D CA 0.677 54.644 54.000 -0.055 0.000 0.846 14 D CB -0.461 40.310 40.800 -0.049 0.000 0.941 14 D HN 0.291 nan 8.370 nan 0.000 0.456 15 L N 0.105 121.288 121.223 -0.066 0.000 2.044 15 L HA -0.067 4.319 4.340 0.076 0.000 0.205 15 L C 2.305 179.169 176.870 -0.009 0.000 1.075 15 L CA 0.790 55.606 54.840 -0.041 0.000 0.747 15 L CB -0.132 41.882 42.059 -0.075 0.000 0.903 15 L HN -0.028 nan 8.230 nan 0.000 0.435 16 L N -0.324 120.868 121.223 -0.051 0.000 2.127 16 L HA -0.259 4.127 4.340 0.076 0.000 0.211 16 L C 2.634 179.523 176.870 0.032 0.000 1.089 16 L CA 1.529 56.353 54.840 -0.027 0.000 0.757 16 L CB -0.567 41.435 42.059 -0.094 0.000 0.899 16 L HN 0.505 nan 8.230 nan 0.000 0.434 17 Q N -0.612 119.187 119.800 -0.002 0.000 2.172 17 Q HA -0.152 4.233 4.340 0.076 0.000 0.200 17 Q C 2.006 178.015 176.000 0.014 0.000 0.964 17 Q CA 1.629 57.432 55.803 0.000 0.000 0.855 17 Q CB 0.188 28.914 28.738 -0.019 0.000 0.918 17 Q HN 0.383 nan 8.270 nan 0.000 0.444 18 T N -0.755 113.814 114.554 0.024 0.000 2.851 18 T HA -0.138 4.258 4.350 0.076 0.000 0.262 18 T C 1.321 176.047 174.700 0.043 0.000 1.043 18 T CA 1.359 63.474 62.100 0.025 0.000 1.140 18 T CB -0.325 68.557 68.868 0.023 0.000 0.872 18 T HN 0.503 nan 8.240 nan 0.000 0.446 19 H N 1.327 120.388 119.070 -0.014 0.000 2.289 19 H HA -0.079 4.524 4.556 0.079 0.000 0.296 19 H C 2.410 177.733 175.328 -0.008 0.000 1.091 19 H CA 1.770 57.815 56.048 -0.005 0.000 1.274 19 H CB -0.023 29.735 29.762 -0.006 0.000 1.364 19 H HN 0.111 nan 8.280 nan 0.000 0.490 20 Q N -0.131 119.708 119.800 0.064 0.000 2.226 20 Q HA -0.119 4.267 4.340 0.076 0.000 0.204 20 Q C 2.574 178.544 176.000 -0.050 0.000 0.975 20 Q CA 1.482 57.289 55.803 0.008 0.000 0.866 20 Q CB -0.281 28.486 28.738 0.047 0.000 0.915 20 Q HN 0.649 nan 8.270 nan 0.000 0.440 21 S N -0.540 115.134 115.700 -0.042 0.000 2.496 21 S HA 0.030 4.545 4.470 0.076 0.000 0.224 21 S C 1.644 176.207 174.600 -0.062 0.000 0.996 21 S CA 0.227 58.402 58.200 -0.042 0.000 0.927 21 S CB 0.259 63.443 63.200 -0.025 0.000 0.774 21 S HN 0.056 nan 8.310 nan 0.000 0.524 22 K N 0.925 121.268 120.400 -0.096 0.000 2.211 22 K HA 0.218 4.583 4.320 0.076 0.000 0.201 22 K C 1.416 177.928 176.600 -0.146 0.000 1.052 22 K CA 0.795 57.017 56.287 -0.108 0.000 0.973 22 K CB -0.894 31.546 32.500 -0.101 0.000 0.766 22 K HN 0.576 nan 8.250 nan 0.000 0.466 23 G N 3.065 111.722 108.800 -0.239 0.000 2.272 23 G HA2 -0.274 3.732 3.960 0.076 0.000 0.280 23 G HA3 -0.274 3.732 3.960 0.076 0.000 0.280 23 G C 0.379 175.165 174.900 -0.190 0.000 1.067 23 G CA 0.926 45.898 45.100 -0.213 0.000 0.902 23 G HN 0.437 nan 8.290 nan 0.000 0.500 24 T N -2.282 112.099 114.554 -0.289 0.000 2.923 24 T HA 0.784 5.179 4.350 0.076 0.000 0.282 24 T C 1.562 176.261 174.700 -0.002 0.000 1.137 24 T CA 0.216 62.247 62.100 -0.116 0.000 0.958 24 T CB 0.800 69.622 68.868 -0.076 0.000 1.961 24 T HN 1.390 nan 8.240 nan 0.000 0.586 25 G N 0.446 109.300 108.800 0.089 0.000 2.647 25 G HA2 0.413 4.419 3.960 0.076 0.000 0.271 25 G HA3 0.413 4.419 3.960 0.076 0.000 0.271 25 G C 0.024 175.111 174.900 0.312 0.000 1.300 25 G CA -0.610 44.593 45.100 0.172 0.000 0.997 25 G HN 0.795 nan 8.290 nan 0.000 0.533 26 S N -1.895 113.942 115.700 0.229 0.000 2.596 26 S HA 0.256 4.772 4.470 0.076 0.000 0.260 26 S C 0.294 174.896 174.600 0.003 0.000 1.336 26 S CA -0.609 57.623 58.200 0.054 0.000 0.993 26 S CB 1.417 64.484 63.200 -0.223 0.000 0.923 26 S HN 0.429 nan 8.310 nan 0.000 0.567 27 V N 1.874 121.632 119.914 -0.260 0.000 2.498 27 V HA 0.254 4.419 4.120 0.076 0.000 0.279 27 V C -0.939 175.068 176.094 -0.145 0.000 1.048 27 V CA -0.175 62.018 62.300 -0.178 0.000 0.967 27 V CB -0.008 31.649 31.823 -0.277 0.000 0.988 27 V HN 0.685 nan 8.190 nan 0.000 0.473 28 Y N 4.669 124.996 120.300 0.044 0.000 2.360 28 Y HA 0.663 5.259 4.550 0.078 0.000 0.337 28 Y C -0.109 175.862 175.900 0.118 0.000 1.039 28 Y CA -0.529 57.618 58.100 0.077 0.000 1.109 28 Y CB 1.882 40.382 38.460 0.068 0.000 1.201 28 Y HN 0.486 nan 8.280 nan 0.000 0.458 29 L N 3.858 125.232 121.223 0.252 0.000 2.404 29 L HA 0.539 4.924 4.340 0.076 0.000 0.272 29 L C -0.581 176.402 176.870 0.189 0.000 0.980 29 L CA -0.366 54.614 54.840 0.233 0.000 0.836 29 L CB 1.116 43.316 42.059 0.234 0.000 1.238 29 L HN 0.687 nan 8.230 nan 0.000 0.408 30 S N 3.236 119.036 115.700 0.166 0.000 2.554 30 S HA 0.685 5.201 4.470 0.076 0.000 0.278 30 S C -0.599 174.055 174.600 0.090 0.000 1.242 30 S CA -0.693 57.579 58.200 0.120 0.000 1.051 30 S CB 1.699 64.958 63.200 0.099 0.000 0.986 30 S HN 0.670 nan 8.310 nan 0.000 0.502 31 Q N 1.200 121.046 119.800 0.077 0.000 2.290 31 Q HA 0.525 4.910 4.340 0.076 0.000 0.269 31 Q C -0.738 175.290 176.000 0.047 0.000 1.016 31 Q CA -0.420 55.424 55.803 0.068 0.000 0.754 31 Q CB 2.211 31.011 28.738 0.103 0.000 1.247 31 Q HN 0.810 nan 8.270 nan 0.000 0.451 35 P HA 0.373 nan 4.420 nan 0.000 0.271 35 P C -0.834 176.450 177.300 -0.026 0.000 1.218 35 P CA -0.370 62.715 63.100 -0.024 0.000 0.780 35 P CB 0.602 32.291 31.700 -0.018 0.000 0.901 36 V N -1.004 118.893 119.914 -0.028 0.000 2.733 36 V HA 0.454 4.619 4.120 0.076 0.000 0.306 36 V C -0.357 175.722 176.094 -0.025 0.000 1.084 36 V CA -1.183 61.100 62.300 -0.028 0.000 0.905 36 V CB 1.766 33.567 31.823 -0.036 0.000 1.010 36 V HN 0.621 nan 8.190 nan 0.000 0.424 41 G N -0.195 108.587 108.800 -0.029 0.000 4.250 41 G HA2 0.398 4.403 3.960 0.076 0.000 0.295 41 G HA3 0.398 4.403 3.960 0.076 0.000 0.295 41 G C 0.753 175.625 174.900 -0.048 0.000 1.081 41 G CA 0.740 45.818 45.100 -0.036 0.000 0.854 41 G HN 0.429 nan 8.290 nan 0.000 0.524 42 S N 0.319 115.991 115.700 -0.047 0.000 2.556 42 S HA -0.001 4.514 4.470 0.076 0.000 0.216 42 S C 2.203 176.765 174.600 -0.062 0.000 0.970 42 S CA 0.319 58.483 58.200 -0.059 0.000 0.912 42 S CB 0.198 63.367 63.200 -0.052 0.000 0.790 42 S HN 0.482 nan 8.310 nan 0.000 0.504 43 S N 1.948 117.619 115.700 -0.049 0.000 2.894 43 S HA 0.308 4.824 4.470 0.076 0.000 0.231 43 S C 0.687 175.253 174.600 -0.058 0.000 0.971 43 S CA -0.161 58.011 58.200 -0.046 0.000 1.005 43 S CB -0.591 62.591 63.200 -0.029 0.000 0.799 43 S HN 0.468 nan 8.310 nan 0.000 0.527 44 A N 2.201 124.976 122.820 -0.076 0.000 2.520 44 A HA 0.508 4.874 4.320 0.076 0.000 0.245 44 A C 0.684 178.209 177.584 -0.098 0.000 1.072 44 A CA -0.122 51.863 52.037 -0.088 0.000 0.761 44 A CB 0.037 18.970 19.000 -0.112 0.000 1.004 44 A HN 0.750 nan 8.150 nan 0.000 0.499 45 S N 0.963 116.618 115.700 -0.075 0.000 2.599 45 S HA 0.762 5.278 4.470 0.076 0.000 0.287 45 S C -0.841 173.734 174.600 -0.040 0.000 1.105 45 S CA -0.706 57.455 58.200 -0.064 0.000 0.899 45 S CB 1.682 64.850 63.200 -0.053 0.000 1.100 45 S HN 0.902 nan 8.310 nan 0.000 0.482 46 V N 2.158 122.069 119.914 -0.006 0.000 2.540 46 V HA 0.500 4.666 4.120 0.076 0.000 0.302 46 V C -0.563 175.499 176.094 -0.054 0.000 1.035 46 V CA -0.786 61.524 62.300 0.018 0.000 0.873 46 V CB 1.388 33.313 31.823 0.171 0.000 0.992 46 V HN 0.922 nan 8.190 nan 0.000 0.428 47 L N 6.600 127.793 121.223 -0.051 0.000 2.313 47 L HA 0.566 4.952 4.340 0.076 0.000 0.282 47 L C -0.525 176.288 176.870 -0.094 0.000 1.092 47 L CA 0.710 55.501 54.840 -0.082 0.000 0.831 47 L CB 0.301 42.334 42.059 -0.043 0.000 1.159 47 L HN 0.536 nan 8.230 nan 0.000 0.442 48 I N 5.830 126.284 120.570 -0.192 0.000 2.433 48 I HA 0.510 4.726 4.170 0.076 0.000 0.292 48 I C -0.259 175.802 176.117 -0.093 0.000 1.001 48 I CA -0.675 60.514 61.300 -0.185 0.000 1.119 48 I CB 1.323 39.077 38.000 -0.411 0.000 1.289 48 I HN 0.591 nan 8.210 nan 0.000 0.438 49 R N 4.750 125.292 120.500 0.070 0.000 2.621 49 R HA 0.835 5.221 4.340 0.076 0.000 0.292 49 R C -1.088 175.391 176.300 0.298 0.000 0.969 49 R CA -0.874 55.347 56.100 0.202 0.000 0.887 49 R CB 2.380 32.762 30.300 0.138 0.000 1.180 49 R HN 0.668 nan 8.270 nan 0.000 0.450 50 A N 2.630 125.691 122.820 0.402 0.000 2.355 50 A HA 0.719 5.085 4.320 0.076 0.000 0.324 50 A C -0.944 176.748 177.584 0.180 0.000 1.117 50 A CA -0.792 51.423 52.037 0.297 0.000 0.785 50 A CB 1.241 20.429 19.000 0.314 0.000 1.254 50 A HN 0.811 nan 8.150 nan 0.000 0.453 51 K N -0.300 120.199 120.400 0.165 0.000 2.562 51 K HA 0.717 5.083 4.320 0.076 0.000 0.267 51 K C -1.177 175.513 176.600 0.150 0.000 0.938 51 K CA -0.537 55.827 56.287 0.128 0.000 0.840 51 K CB 1.870 34.437 32.500 0.113 0.000 1.390 51 K HN 0.570 nan 8.250 nan 0.000 0.428 52 S N 0.846 116.623 115.700 0.128 0.000 2.547 52 S HA 0.653 5.168 4.470 0.076 0.000 0.281 52 S C 0.653 175.352 174.600 0.165 0.000 1.118 52 S CA 0.487 58.798 58.200 0.185 0.000 0.947 52 S CB 1.124 64.444 63.200 0.200 0.000 1.053 52 S HN 1.219 nan 8.310 nan 0.000 0.482 53 G N 3.742 112.653 108.800 0.185 0.000 2.699 53 G HA2 -0.321 3.685 3.960 0.076 0.000 0.347 53 G HA3 -0.321 3.685 3.960 0.076 0.000 0.347 53 G C 1.022 175.963 174.900 0.068 0.000 1.225 53 G CA 0.949 46.116 45.100 0.111 0.000 0.973 53 G HN 1.831 nan 8.290 nan 0.000 0.551 54 A N 0.284 123.133 122.820 0.049 0.000 2.343 54 A HA 0.772 5.138 4.320 0.076 0.000 0.223 54 A C 1.508 179.111 177.584 0.033 0.000 1.214 54 A CA 1.440 53.496 52.037 0.032 0.000 0.900 54 A CB -0.293 18.719 19.000 0.020 0.000 0.942 54 A HN 2.291 nan 8.150 nan 0.000 0.507 55 A N 1.193 124.039 122.820 0.043 0.000 2.561 55 A HA 0.341 4.707 4.320 0.076 0.000 0.234 55 A C 0.121 177.726 177.584 0.034 0.000 1.055 55 A CA -0.093 51.966 52.037 0.036 0.000 0.756 55 A CB 0.058 19.084 19.000 0.043 0.000 0.986 55 A HN 0.426 nan 8.150 nan 0.000 0.505 56 E N 1.444 121.659 120.200 0.024 0.000 2.415 56 E HA 0.013 4.408 4.350 0.076 0.000 0.263 56 E C 0.243 176.863 176.600 0.034 0.000 0.995 56 E CA 0.003 56.418 56.400 0.026 0.000 0.915 56 E CB 0.516 30.228 29.700 0.020 0.000 0.951 56 E HN 0.596 nan 8.360 nan 0.000 0.449 57 K N 3.072 123.500 120.400 0.046 0.000 2.469 57 K HA 0.074 4.440 4.320 0.076 0.000 0.274 57 K C 0.085 176.731 176.600 0.077 0.000 0.983 57 K CA 0.075 56.402 56.287 0.068 0.000 0.974 57 K CB 0.258 32.799 32.500 0.069 0.000 0.913 57 K HN 0.523 nan 8.250 nan 0.000 0.493 58 I N -0.782 119.857 120.570 0.116 0.000 2.689 58 I HA 0.474 4.690 4.170 0.076 0.000 0.299 58 I C -1.033 175.288 176.117 0.339 0.000 1.059 58 I CA -0.784 60.618 61.300 0.170 0.000 1.055 58 I CB 2.503 40.529 38.000 0.042 0.000 1.243 58 I HN 0.345 nan 8.210 nan 0.000 0.425 59 S N 2.536 118.431 115.700 0.324 0.000 2.547 59 S HA 0.763 5.279 4.470 0.076 0.000 0.281 59 S C -0.543 174.135 174.600 0.129 0.000 1.118 59 S CA -0.537 57.788 58.200 0.209 0.000 0.947 59 S CB 2.188 65.450 63.200 0.103 0.000 1.053 59 S HN 0.867 nan 8.310 nan 0.000 0.482 60 T N 1.186 115.665 114.554 -0.125 0.000 2.787 60 T HA 0.684 5.080 4.350 0.076 0.000 0.297 60 T C -1.691 172.843 174.700 -0.277 0.000 1.221 60 T CA -0.358 61.606 62.100 -0.227 0.000 1.006 60 T CB 1.257 69.890 68.868 -0.391 0.000 1.328 60 T HN 0.342 nan 8.240 nan 0.000 0.509 61 V N 2.062 121.839 119.914 -0.229 0.000 2.604 61 V HA 0.741 4.906 4.120 0.076 0.000 0.305 61 V C -0.629 175.320 176.094 -0.242 0.000 1.043 61 V CA -0.606 61.575 62.300 -0.199 0.000 0.888 61 V CB 1.816 33.586 31.823 -0.088 0.000 0.995 61 V HN 0.719 nan 8.190 nan 0.000 0.429 62 V N 4.360 124.104 119.914 -0.283 0.000 2.604 62 V HA 0.538 4.703 4.120 0.076 0.000 0.305 62 V C -0.187 175.818 176.094 -0.147 0.000 1.043 62 V CA -0.667 61.475 62.300 -0.263 0.000 0.888 62 V CB 1.896 33.320 31.823 -0.665 0.000 0.995 62 V HN 1.036 nan 8.190 nan 0.000 0.429 63 E N 4.215 124.204 120.200 -0.351 0.000 2.249 63 E HA 0.535 4.931 4.350 0.076 0.000 0.263 63 E C 0.423 176.780 176.600 -0.404 0.000 0.950 63 E CA -0.862 55.350 56.400 -0.312 0.000 0.827 63 E CB 1.968 31.524 29.700 -0.240 0.000 1.220 63 E HN 0.385 nan 8.360 nan 0.000 0.411 64 L N 0.657 121.736 121.223 -0.241 0.000 2.043 64 L HA -0.246 4.140 4.340 0.076 0.000 0.212 64 L C 1.786 178.564 176.870 -0.153 0.000 1.075 64 L CA 1.544 56.270 54.840 -0.190 0.000 0.752 64 L CB -0.756 41.186 42.059 -0.196 0.000 0.891 64 L HN 0.645 nan 8.230 nan 0.000 0.432 65 D N 0.271 120.542 120.400 -0.216 0.000 2.170 65 D HA -0.245 4.441 4.640 0.076 0.000 0.193 65 D C 1.130 177.458 176.300 0.047 0.000 1.004 65 D CA 2.264 56.223 54.000 -0.068 0.000 0.860 65 D CB -0.165 40.652 40.800 0.030 0.000 0.931 65 D HN 0.667 nan 8.370 nan 0.000 0.448 66 Y N -3.280 117.103 120.300 0.140 0.000 2.738 66 Y HA 0.335 4.922 4.550 0.062 0.000 0.249 66 Y C 1.214 177.245 175.900 0.218 0.000 1.153 66 Y CA -1.045 57.145 58.100 0.149 0.000 1.165 66 Y CB -0.683 37.841 38.460 0.106 0.000 1.235 66 Y HN -0.277 nan 8.280 nan 0.000 0.559 67 F N 1.974 121.909 119.950 -0.026 0.000 2.043 67 F HA -0.241 4.328 4.527 0.070 0.000 0.297 67 F C 2.207 178.208 175.800 0.335 0.000 1.121 67 F CA 2.784 60.853 58.000 0.115 0.000 1.199 67 F CB -0.486 38.543 39.000 0.048 0.000 0.968 67 F HN 0.169 nan 8.300 nan 0.000 0.478 68 T N -0.103 114.699 114.554 0.414 0.000 2.720 68 T HA -0.203 4.192 4.350 0.076 0.000 0.268 68 T C 1.493 176.350 174.700 0.262 0.000 1.037 68 T CA 1.654 63.943 62.100 0.315 0.000 1.144 68 T CB -0.425 68.579 68.868 0.227 0.000 0.864 68 T HN 0.285 nan 8.240 nan 0.000 0.444 69 D N 0.324 120.876 120.400 0.252 0.000 2.144 69 D HA -0.042 4.644 4.640 0.076 0.000 0.200 69 D C 1.742 178.143 176.300 0.168 0.000 0.978 69 D CA 0.665 54.783 54.000 0.197 0.000 0.833 69 D CB -0.408 40.518 40.800 0.210 0.000 0.961 69 D HN 0.370 nan 8.370 nan 0.000 0.470 70 F N 0.606 120.594 119.950 0.062 0.000 2.102 70 F HA -0.152 4.419 4.527 0.073 0.000 0.298 70 F C 1.989 177.683 175.800 -0.176 0.000 1.105 70 F CA 1.265 59.202 58.000 -0.105 0.000 1.239 70 F CB -0.366 38.462 39.000 -0.287 0.000 0.991 70 F HN -0.190 nan 8.300 nan 0.000 0.474 71 F N 0.232 120.213 119.950 0.051 0.000 2.407 71 F HA -0.101 4.451 4.527 0.041 0.000 0.299 71 F C 2.566 178.380 175.800 0.023 0.000 1.097 71 F CA 1.209 59.203 58.000 -0.010 0.000 1.422 71 F CB -0.550 38.432 39.000 -0.030 0.000 1.067 71 F HN 0.094 nan 8.300 nan 0.000 0.539 72 Q N -0.312 119.578 119.800 0.151 0.000 2.083 72 Q HA -0.141 4.244 4.340 0.076 0.000 0.198 72 Q C 2.274 178.284 176.000 0.017 0.000 0.969 72 Q CA 1.579 57.438 55.803 0.093 0.000 0.838 72 Q CB -0.008 28.779 28.738 0.082 0.000 0.900 72 Q HN 0.259 nan 8.270 nan 0.000 0.436 73 S N -0.125 115.536 115.700 -0.066 0.000 2.368 73 S HA -0.172 4.344 4.470 0.076 0.000 0.225 73 S C 1.502 176.011 174.600 -0.151 0.000 1.030 73 S CA 1.188 59.311 58.200 -0.128 0.000 0.999 73 S CB -0.476 62.606 63.200 -0.196 0.000 0.844 73 S HN 0.517 nan 8.310 nan 0.000 0.459 74 Y N 2.441 122.508 120.300 -0.388 0.000 2.097 74 Y HA -0.223 4.363 4.550 0.060 0.000 0.282 74 Y C 2.444 178.276 175.900 -0.113 0.000 1.152 74 Y CA 1.383 59.301 58.100 -0.303 0.000 1.136 74 Y CB -0.799 37.420 38.460 -0.401 0.000 0.975 74 Y HN 0.214 nan 8.280 nan 0.000 0.498 75 A N 0.320 123.213 122.820 0.122 0.000 1.948 75 A HA -0.219 4.147 4.320 0.076 0.000 0.220 75 A C 2.100 179.645 177.584 -0.065 0.000 1.177 75 A CA 1.992 54.053 52.037 0.039 0.000 0.636 75 A CB -0.674 18.398 19.000 0.119 0.000 0.815 75 A HN 0.570 nan 8.150 nan 0.000 0.449 76 E N -0.008 120.156 120.200 -0.061 0.000 2.106 76 E HA -0.032 4.363 4.350 0.076 0.000 0.192 76 E C 1.104 177.640 176.600 -0.106 0.000 0.984 76 E CA 0.434 56.793 56.400 -0.069 0.000 0.806 76 E CB -0.555 29.113 29.700 -0.053 0.000 0.750 76 E HN 0.394 nan 8.360 nan 0.000 0.458 80 G N 2.249 111.008 108.800 -0.068 0.000 2.469 80 G HA2 -0.263 3.743 3.960 0.076 0.000 0.219 80 G HA3 -0.263 3.743 3.960 0.076 0.000 0.219 80 G C 1.245 176.112 174.900 -0.054 0.000 1.150 80 G CA 1.009 46.074 45.100 -0.059 0.000 0.763 80 G HN 0.139 nan 8.290 nan 0.000 0.561 81 Q N -0.365 119.396 119.800 -0.066 0.000 2.360 81 Q HA 0.309 4.695 4.340 0.076 0.000 0.202 81 Q C 2.125 178.105 176.000 -0.034 0.000 0.915 81 Q CA 0.067 55.839 55.803 -0.051 0.000 0.943 81 Q CB 0.459 29.159 28.738 -0.064 0.000 1.064 81 Q HN 0.605 nan 8.270 nan 0.000 0.511 82 I N -1.276 119.272 120.570 -0.036 0.000 2.726 82 I HA -0.092 4.124 4.170 0.076 0.000 0.243 82 I C 1.948 178.054 176.117 -0.018 0.000 1.082 82 I CA 0.363 61.649 61.300 -0.022 0.000 1.447 82 I CB -0.170 37.815 38.000 -0.026 0.000 1.250 82 I HN -0.147 nan 8.210 nan 0.000 0.453 83 V N 1.309 121.210 119.914 -0.021 0.000 2.407 83 V HA -0.091 4.074 4.120 0.076 0.000 0.248 83 V C 1.550 177.634 176.094 -0.017 0.000 1.055 83 V CA 1.429 63.718 62.300 -0.017 0.000 1.049 83 V CB -1.730 30.082 31.823 -0.018 0.000 0.662 83 V HN 0.475 nan 8.190 nan 0.000 0.455 84 G N 0.000 108.787 108.800 -0.021 0.000 5.446 84 G HA2 0.000 4.006 3.960 0.076 0.000 0.244 84 G HA3 0.000 4.006 3.960 0.076 0.000 0.244 84 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 84 G HN 0.000 nan 8.290 nan 0.000 0.925