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 3oto_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.600 176.600 0.000 0.000 0.988 3 K CA 0.000 56.287 56.287 0.000 0.000 0.838 3 K CB 0.000 32.500 32.500 0.001 0.000 1.064 4 I N -1.196 119.374 120.570 0.000 0.000 2.316 4 I HA 0.387 4.557 4.170 -0.000 0.000 0.286 4 I C -0.123 175.994 176.117 -0.000 0.000 1.107 4 I CA -0.798 60.502 61.300 -0.000 0.000 1.219 4 I CB 0.450 38.449 38.000 -0.001 0.000 1.455 4 I HN 0.234 nan 8.210 nan 0.000 0.498 5 R N 5.251 125.751 120.500 0.000 0.000 2.522 5 R HA 0.417 4.757 4.340 -0.000 0.000 0.284 5 R C -0.922 175.378 176.300 -0.000 0.000 1.032 5 R CA 0.075 56.175 56.100 0.001 0.000 1.049 5 R CB 0.610 30.910 30.300 0.001 0.000 0.956 5 R HN 0.630 nan 8.270 nan 0.000 0.422 6 I N 2.024 122.594 120.570 0.000 0.000 2.534 6 I HA 0.294 4.464 4.170 -0.000 0.000 0.288 6 I C -0.526 175.591 176.117 -0.000 0.000 1.077 6 I CA -0.480 60.820 61.300 -0.001 0.000 1.051 6 I CB 1.984 39.983 38.000 -0.002 0.000 1.234 6 I HN 0.247 nan 8.210 nan 0.000 0.425 7 K N 6.765 127.164 120.400 -0.002 0.000 2.404 7 K HA 0.578 4.898 4.320 -0.000 0.000 0.257 7 K C -1.179 175.418 176.600 -0.006 0.000 1.026 7 K CA -0.475 55.811 56.287 -0.001 0.000 0.951 7 K CB 1.411 33.910 32.500 -0.001 0.000 1.203 7 K HN 0.569 nan 8.250 nan 0.000 0.446 8 L N 5.131 126.352 121.223 -0.004 0.000 2.321 8 L HA 0.377 4.717 4.340 -0.000 0.000 0.272 8 L C 0.369 177.232 176.870 -0.011 0.000 1.050 8 L CA -0.893 53.940 54.840 -0.012 0.000 0.893 8 L CB -0.004 42.049 42.059 -0.010 0.000 1.272 8 L HN 0.426 nan 8.230 nan 0.000 0.435 9 R N 1.239 121.721 120.500 -0.029 0.000 2.582 9 R HA 0.856 5.196 4.340 -0.000 0.000 0.271 9 R C 0.145 176.387 176.300 -0.097 0.000 1.078 9 R CA -0.413 55.662 56.100 -0.041 0.000 1.127 9 R CB 0.980 31.248 30.300 -0.054 0.000 1.038 9 R HN 0.542 nan 8.270 nan 0.000 0.500 10 G N 0.168 108.905 108.800 -0.105 0.000 2.349 10 G HA2 0.262 4.222 3.960 -0.000 0.000 0.294 10 G HA3 0.262 4.222 3.960 -0.000 0.000 0.294 10 G C -0.741 174.142 174.900 -0.028 0.000 1.380 10 G CA -0.954 44.019 45.100 -0.211 0.000 0.811 10 G HN 0.523 nan 8.290 nan 0.000 0.519 11 F N -0.651 119.395 119.950 0.161 0.000 2.383 11 F HA 0.270 4.797 4.527 -0.000 0.000 0.287 11 F C 1.010 176.988 175.800 0.297 0.000 1.069 11 F CA -0.022 58.107 58.000 0.216 0.000 1.402 11 F CB 0.721 39.797 39.000 0.128 0.000 1.116 11 F HN 0.256 nan 8.300 nan 0.000 0.549 12 D N 0.251 120.842 120.400 0.319 0.000 2.313 12 D HA 0.015 4.655 4.640 -0.000 0.000 0.239 12 D C 0.958 177.241 176.300 -0.028 0.000 1.142 12 D CA -0.145 53.946 54.000 0.152 0.000 0.847 12 D CB 0.405 41.246 40.800 0.068 0.000 1.082 12 D HN 0.250 nan 8.370 nan 0.000 0.480 13 H N 2.804 121.750 119.070 -0.206 0.000 2.562 13 H HA 0.104 4.660 4.556 -0.000 0.000 0.272 13 H C 0.093 175.329 175.328 -0.153 0.000 1.019 13 H CA 0.482 56.313 56.048 -0.361 0.000 1.160 13 H CB 0.364 29.858 29.762 -0.447 0.000 1.334 13 H HN 0.359 nan 8.280 nan 0.000 0.611 14 K N -0.289 119.827 120.400 -0.474 0.000 2.436 14 K HA 0.119 4.439 4.320 -0.000 0.000 0.198 14 K C 1.598 178.099 176.600 -0.164 0.000 1.174 14 K CA 0.535 56.616 56.287 -0.343 0.000 0.951 14 K CB 0.723 32.986 32.500 -0.395 0.000 1.040 14 K HN 0.040 nan 8.250 nan 0.000 0.536 15 T N 2.094 116.574 114.554 -0.123 0.000 2.851 15 T HA 0.074 4.424 4.350 -0.000 0.000 0.262 15 T C 1.823 176.494 174.700 -0.048 0.000 1.043 15 T CA 0.680 62.744 62.100 -0.060 0.000 1.140 15 T CB 0.071 68.924 68.868 -0.024 0.000 0.872 15 T HN 0.018 nan 8.240 nan 0.000 0.446 16 L N 0.903 122.097 121.223 -0.049 0.000 2.022 16 L HA -0.039 4.301 4.340 -0.000 0.000 0.204 16 L C 2.686 179.534 176.870 -0.038 0.000 1.076 16 L CA 1.401 56.221 54.840 -0.033 0.000 0.749 16 L CB -0.512 41.540 42.059 -0.012 0.000 0.903 16 L HN 0.261 nan 8.230 nan 0.000 0.439 17 D N 0.385 120.752 120.400 -0.054 0.000 2.158 17 D HA -0.199 4.441 4.640 -0.000 0.000 0.197 17 D C 1.383 177.661 176.300 -0.036 0.000 0.995 17 D CA 1.467 55.444 54.000 -0.039 0.000 0.846 17 D CB 0.347 41.123 40.800 -0.040 0.000 0.941 17 D HN 0.306 nan 8.370 nan 0.000 0.456 18 A N -0.393 122.397 122.820 -0.050 0.000 2.462 18 A HA 0.222 4.542 4.320 -0.000 0.000 0.261 18 A C 1.582 179.147 177.584 -0.031 0.000 1.323 18 A CA 0.265 52.278 52.037 -0.040 0.000 0.913 18 A CB 0.201 19.170 19.000 -0.051 0.000 1.028 18 A HN 0.163 nan 8.150 nan 0.000 0.511 19 S N -1.643 114.041 115.700 -0.027 0.000 2.619 19 S HA 0.344 4.814 4.470 -0.000 0.000 0.238 19 S C 1.633 176.224 174.600 -0.016 0.000 1.068 19 S CA 0.992 59.179 58.200 -0.021 0.000 0.926 19 S CB 0.078 63.264 63.200 -0.022 0.000 0.864 19 S HN 0.713 nan 8.310 nan 0.000 0.493 20 A N 1.083 123.895 122.820 -0.014 0.000 2.220 20 A HA 0.213 4.533 4.320 -0.000 0.000 0.211 20 A C 1.782 179.362 177.584 -0.007 0.000 1.176 20 A CA 0.822 52.854 52.037 -0.009 0.000 0.834 20 A CB -0.314 18.683 19.000 -0.005 0.000 0.868 20 A HN 0.632 nan 8.150 nan 0.000 0.488 21 Q N 0.164 119.958 119.800 -0.009 0.000 2.331 21 Q HA 0.085 4.425 4.340 -0.000 0.000 0.203 21 Q C 1.575 177.571 176.000 -0.007 0.000 0.944 21 Q CA 1.850 57.648 55.803 -0.007 0.000 0.892 21 Q CB -0.316 28.417 28.738 -0.008 0.000 0.983 21 Q HN 0.517 nan 8.270 nan 0.000 0.482 22 K N -0.419 119.976 120.400 -0.010 0.000 2.314 22 K HA 0.117 4.437 4.320 -0.000 0.000 0.198 22 K C 1.236 177.831 176.600 -0.007 0.000 1.045 22 K CA 0.242 56.524 56.287 -0.009 0.000 0.988 22 K CB 0.168 32.661 32.500 -0.011 0.000 0.783 22 K HN 0.208 nan 8.250 nan 0.000 0.484 23 I N 0.513 121.079 120.570 -0.007 0.000 3.111 23 I HA -0.120 4.050 4.170 -0.000 0.000 0.272 23 I C 1.416 177.530 176.117 -0.004 0.000 1.268 23 I CA 0.621 61.918 61.300 -0.006 0.000 1.467 23 I CB 0.391 38.388 38.000 -0.006 0.000 1.087 23 I HN -0.078 nan 8.210 nan 0.000 0.467 24 V N -0.027 119.885 119.914 -0.004 0.000 2.488 24 V HA -0.149 3.971 4.120 -0.000 0.000 0.246 24 V C 2.028 178.120 176.094 -0.002 0.000 1.046 24 V CA 1.421 63.720 62.300 -0.002 0.000 1.053 24 V CB -0.476 31.346 31.823 -0.002 0.000 0.679 24 V HN 0.397 nan 8.190 nan 0.000 0.458 25 E N 0.532 120.730 120.200 -0.003 0.000 2.435 25 E HA 0.072 4.422 4.350 -0.000 0.000 0.195 25 E C 1.627 178.225 176.600 -0.003 0.000 1.029 25 E CA 0.685 57.083 56.400 -0.003 0.000 0.865 25 E CB -0.060 29.638 29.700 -0.003 0.000 0.833 25 E HN 0.528 nan 8.360 nan 0.000 0.510 26 A N 0.500 123.318 122.820 -0.004 0.000 2.412 26 A HA 0.455 4.775 4.320 -0.000 0.000 0.253 26 A C 1.221 178.803 177.584 -0.003 0.000 1.334 26 A CA 0.686 52.720 52.037 -0.004 0.000 0.929 26 A CB -0.126 18.871 19.000 -0.004 0.000 0.983 26 A HN 0.219 nan 8.150 nan 0.000 0.508 27 A N -1.250 121.568 122.820 -0.002 0.000 2.461 27 A HA 0.182 4.502 4.320 -0.000 0.000 0.149 27 A C 1.502 179.085 177.584 -0.001 0.000 1.814 27 A CA 0.389 52.425 52.037 -0.002 0.000 1.337 27 A CB -0.312 18.687 19.000 -0.002 0.000 1.556 27 A HN 0.302 nan 8.150 nan 0.000 0.392 28 R N 0.620 121.120 120.500 -0.001 0.000 2.355 28 R HA 0.027 4.367 4.340 -0.000 0.000 0.219 28 R C 0.609 176.909 176.300 -0.001 0.000 1.107 28 R CA 0.816 56.916 56.100 -0.001 0.000 1.021 28 R CB -0.180 30.119 30.300 -0.001 0.000 0.852 28 R HN 0.403 nan 8.270 nan 0.000 0.475 29 R N 0.438 120.937 120.500 -0.001 0.000 3.081 29 R HA 0.064 4.404 4.340 -0.000 0.000 0.280 29 R C -0.670 175.630 176.300 -0.001 0.000 1.372 29 R CA 0.307 56.406 56.100 -0.001 0.000 1.242 29 R CB 0.517 30.817 30.300 -0.001 0.000 1.316 29 R HN 0.123 nan 8.270 nan 0.000 0.585 30 S N -2.003 113.696 115.700 -0.001 0.000 2.532 30 S HA 0.366 4.836 4.470 -0.000 0.000 0.184 30 S C -0.385 174.214 174.600 -0.001 0.000 0.639 30 S CA -0.551 57.649 58.200 -0.001 0.000 0.834 30 S CB 0.401 63.601 63.200 -0.001 0.000 1.421 30 S HN 0.425 nan 8.310 nan 0.000 0.444 31 G N 0.999 109.799 108.800 -0.000 0.000 2.335 31 G HA2 0.802 4.762 3.960 -0.000 0.000 0.291 31 G HA3 0.802 4.762 3.960 -0.000 0.000 0.291 31 G C 0.225 175.125 174.900 0.000 0.000 1.261 31 G CA 0.014 45.114 45.100 -0.000 0.000 0.871 31 G HN 1.296 nan 8.290 nan 0.000 0.491 32 A N -2.161 120.659 122.820 0.000 0.000 1.896 32 A HA 0.530 4.850 4.320 -0.000 0.000 0.213 32 A C 1.650 179.234 177.584 0.001 0.000 1.306 32 A CA 2.128 54.165 52.037 0.000 0.000 0.626 32 A CB -0.054 18.947 19.000 0.001 0.000 0.994 32 A HN 0.452 nan 8.150 nan 0.000 0.475 33 Q N -2.307 117.493 119.800 0.001 0.000 2.010 33 Q HA 0.263 4.603 4.340 -0.000 0.000 0.215 33 Q C -0.762 175.238 176.000 0.001 0.000 0.697 33 Q CA 0.690 56.494 55.803 0.001 0.000 0.855 33 Q CB 1.391 30.130 28.738 0.001 0.000 1.235 33 Q HN 0.526 nan 8.270 nan 0.000 0.442 34 V N 1.400 121.315 119.914 0.001 0.000 3.576 34 V HA -0.226 3.894 4.120 -0.000 0.000 0.511 34 V C 0.945 177.040 176.094 0.002 0.000 0.682 34 V CA 0.914 63.214 62.300 0.001 0.000 2.064 34 V CB -0.707 31.117 31.823 0.001 0.000 2.487 34 V HN 0.364 nan 8.190 nan 0.000 0.511 35 S N 2.792 118.493 115.700 0.002 0.000 2.653 35 S HA 0.300 4.770 4.470 -0.000 0.000 0.233 35 S C 1.153 175.756 174.600 0.004 0.000 0.970 35 S CA 1.244 59.446 58.200 0.003 0.000 0.947 35 S CB -0.548 62.654 63.200 0.003 0.000 0.771 35 S HN 2.261 nan 8.310 nan 0.000 0.538 36 G N 2.660 111.462 108.800 0.003 0.000 2.791 36 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.256 36 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.256 36 G C -2.897 172.006 174.900 0.005 0.000 1.380 36 G CA -0.822 44.281 45.100 0.004 0.000 0.904 36 G HN 0.270 nan 8.290 nan 0.000 0.563 37 P HA 0.463 nan 4.420 nan 0.000 0.271 37 P C -0.194 177.112 177.300 0.010 0.000 1.216 37 P CA 0.193 63.297 63.100 0.007 0.000 0.771 37 P CB 0.775 32.479 31.700 0.006 0.000 0.864 38 I N 5.373 125.950 120.570 0.013 0.000 2.533 38 I HA 0.231 4.401 4.170 -0.000 0.000 0.290 38 I C -1.271 174.860 176.117 0.024 0.000 1.056 38 I CA -2.653 58.656 61.300 0.016 0.000 1.057 38 I CB 3.059 41.068 38.000 0.014 0.000 1.240 38 I HN 0.188 nan 8.210 nan 0.000 0.423 39 P HA -0.068 nan 4.420 nan 0.000 0.212 39 P C 0.325 177.655 177.300 0.050 0.000 1.180 39 P CA 0.583 63.709 63.100 0.043 0.000 0.902 39 P CB 0.998 32.722 31.700 0.040 0.000 0.778 40 L N -0.708 120.537 121.223 0.038 0.000 2.619 40 L HA -0.053 4.287 4.340 -0.000 0.000 0.533 40 L C -2.438 174.457 176.870 0.042 0.000 1.002 40 L CA -0.835 54.026 54.840 0.034 0.000 1.266 40 L CB -0.904 41.174 42.059 0.032 0.000 1.549 40 L HN 0.105 nan 8.230 nan 0.000 0.778 41 P HA 0.050 nan 4.420 nan 0.000 0.266 41 P C -0.493 176.816 177.300 0.016 0.000 1.193 41 P CA 0.122 63.235 63.100 0.023 0.000 0.770 41 P CB 0.442 32.147 31.700 0.009 0.000 0.836 42 T N 3.259 117.814 114.554 0.002 0.000 2.799 42 T HA 0.273 4.623 4.350 -0.000 0.000 0.286 42 T C 0.447 175.111 174.700 -0.060 0.000 0.973 42 T CA -0.449 61.621 62.100 -0.050 0.000 1.035 42 T CB 0.522 69.310 68.868 -0.134 0.000 0.932 42 T HN 0.251 nan 8.240 nan 0.000 0.469 43 R N 2.443 122.909 120.500 -0.056 0.000 2.210 43 R HA 0.445 4.785 4.340 -0.000 0.000 0.338 43 R C -0.475 175.791 176.300 -0.057 0.000 1.062 43 R CA -0.416 55.657 56.100 -0.045 0.000 0.902 43 R CB 0.387 30.674 30.300 -0.022 0.000 1.050 43 R HN 0.494 nan 8.270 nan 0.000 0.461 44 V N 1.744 121.617 119.914 -0.068 0.000 2.384 44 V HA 0.526 4.646 4.120 -0.000 0.000 0.287 44 V C 0.120 176.147 176.094 -0.112 0.000 1.020 44 V CA -1.116 61.136 62.300 -0.079 0.000 0.850 44 V CB 1.474 33.250 31.823 -0.080 0.000 0.987 44 V HN 0.688 nan 8.190 nan 0.000 0.436 45 R N 3.312 123.732 120.500 -0.134 0.000 2.546 45 R HA 0.695 5.035 4.340 -0.000 0.000 0.266 45 R C -0.221 175.812 176.300 -0.444 0.000 1.086 45 R CA -0.764 55.160 56.100 -0.294 0.000 1.160 45 R CB 1.159 31.277 30.300 -0.304 0.000 1.138 45 R HN 0.896 nan 8.270 nan 0.000 0.567 46 R N 1.099 121.161 120.500 -0.731 0.000 2.740 46 R HA 0.351 4.691 4.340 -0.000 0.000 0.273 46 R C -1.637 174.100 176.300 -0.938 0.000 0.998 46 R CA -0.602 55.116 56.100 -0.637 0.000 0.900 46 R CB 1.286 31.351 30.300 -0.391 0.000 1.223 46 R HN 0.493 nan 8.270 nan 0.000 0.466 47 F N 0.775 120.740 119.950 0.025 0.000 2.931 47 F HA 0.223 4.750 4.527 -0.000 0.000 0.375 47 F C -0.104 175.825 175.800 0.214 0.000 1.243 47 F CA -0.665 57.379 58.000 0.073 0.000 1.206 47 F CB 1.843 40.851 39.000 0.012 0.000 1.643 47 F HN 0.247 nan 8.300 nan 0.000 0.593 48 T N 2.108 116.844 114.554 0.303 0.000 2.928 48 T HA 0.369 4.719 4.350 -0.000 0.000 0.305 48 T C -0.352 174.530 174.700 0.303 0.000 1.035 48 T CA -0.040 62.318 62.100 0.429 0.000 1.145 48 T CB 1.532 70.639 68.868 0.399 0.000 0.963 48 T HN 0.390 nan 8.240 nan 0.000 0.545 49 V N 4.937 125.017 119.914 0.276 0.000 2.817 49 V HA 0.450 4.570 4.120 -0.000 0.000 0.303 49 V C -0.697 175.484 176.094 0.146 0.000 1.151 49 V CA -1.167 61.254 62.300 0.203 0.000 0.929 49 V CB 1.418 33.381 31.823 0.233 0.000 1.030 49 V HN 0.859 nan 8.190 nan 0.000 0.427 50 I N 7.245 127.878 120.570 0.105 0.000 2.683 50 I HA 0.215 4.385 4.170 -0.000 0.000 0.286 50 I C 1.672 177.849 176.117 0.100 0.000 1.175 50 I CA 0.049 61.401 61.300 0.086 0.000 1.429 50 I CB 0.288 38.331 38.000 0.072 0.000 1.371 50 I HN 0.717 nan 8.210 nan 0.000 0.569 51 R N 4.723 125.276 120.500 0.090 0.000 2.078 51 R HA 0.011 4.351 4.340 -0.000 0.000 0.224 51 R C 1.255 177.614 176.300 0.099 0.000 1.149 51 R CA 0.898 57.050 56.100 0.086 0.000 0.916 51 R CB -0.699 29.629 30.300 0.046 0.000 0.821 51 R HN 0.825 nan 8.270 nan 0.000 0.434 52 G N 1.626 110.498 108.800 0.121 0.000 2.647 52 G HA2 0.011 3.971 3.960 -0.000 0.000 0.234 52 G HA3 0.011 3.971 3.960 -0.000 0.000 0.234 52 G C -1.834 173.174 174.900 0.181 0.000 1.252 52 G CA -0.803 44.404 45.100 0.178 0.000 0.846 52 G HN 0.158 nan 8.290 nan 0.000 0.589 53 P HA 0.084 nan 4.420 nan 0.000 0.229 53 P C 0.254 177.732 177.300 0.297 0.000 1.160 53 P CA 0.585 63.795 63.100 0.183 0.000 0.777 53 P CB 0.210 31.991 31.700 0.135 0.000 0.814 54 F N -0.162 119.824 119.950 0.061 0.000 3.142 54 F HA 0.316 4.843 4.527 0.000 0.000 0.166 54 F C 1.520 177.293 175.800 -0.044 0.000 1.598 54 F CA -0.772 57.228 58.000 0.001 0.000 0.920 54 F CB -0.355 38.630 39.000 -0.025 0.000 1.949 54 F HN -0.437 nan 8.300 nan 0.000 0.306 55 K N -0.318 119.995 120.400 -0.145 0.000 2.958 55 K HA -0.056 4.264 4.320 -0.000 0.000 0.358 55 K C -0.418 176.078 176.600 -0.173 0.000 0.994 55 K CA 0.977 57.083 56.287 -0.302 0.000 1.119 55 K CB -0.728 31.537 32.500 -0.391 0.000 0.961 55 K HN 0.556 nan 8.250 nan 0.000 0.529 56 H N -0.270 118.813 119.070 0.022 0.000 2.791 56 H HA -0.104 4.452 4.556 -0.000 0.000 0.302 56 H C 0.674 176.007 175.328 0.007 0.000 1.198 56 H CA 1.203 57.264 56.048 0.022 0.000 1.145 56 H CB -1.723 28.062 29.762 0.039 0.000 1.385 56 H HN 0.735 nan 8.280 nan 0.000 0.409 57 K N 0.528 120.960 120.400 0.053 0.000 2.585 57 K HA -0.057 4.263 4.320 -0.000 0.000 0.194 57 K C 0.548 177.168 176.600 0.034 0.000 1.037 57 K CA 1.528 57.834 56.287 0.031 0.000 0.964 57 K CB 0.406 32.901 32.500 -0.009 0.000 0.787 57 K HN 0.143 nan 8.250 nan 0.000 0.488 58 D N 0.465 120.892 120.400 0.046 0.000 2.491 58 D HA 0.070 4.710 4.640 -0.000 0.000 0.228 58 D C 0.365 176.670 176.300 0.009 0.000 1.183 58 D CA 0.273 54.287 54.000 0.022 0.000 0.827 58 D CB 0.815 41.628 40.800 0.021 0.000 0.989 58 D HN 0.444 nan 8.370 nan 0.000 0.494 59 S N -0.139 115.569 115.700 0.014 0.000 2.696 59 S HA 0.213 4.683 4.470 -0.000 0.000 0.172 59 S C 1.212 175.780 174.600 -0.054 0.000 0.767 59 S CA 0.019 58.211 58.200 -0.014 0.000 0.856 59 S CB 1.467 64.670 63.200 0.004 0.000 0.782 59 S HN -0.021 nan 8.310 nan 0.000 0.582 60 R N 0.923 121.404 120.500 -0.032 0.000 1.173 60 R HA -0.125 4.215 4.340 -0.000 0.000 0.012 60 R C 0.011 176.266 176.300 -0.076 0.000 0.961 60 R CA 1.618 57.682 56.100 -0.059 0.000 1.989 60 R CB -2.229 27.974 30.300 -0.162 0.000 0.118 60 R HN 0.887 nan 8.270 nan 0.000 0.732 61 E N 1.298 121.382 120.200 -0.193 0.000 7.586 61 E HA -0.228 4.122 4.350 -0.000 0.000 0.459 61 E C -1.306 175.183 176.600 -0.186 0.000 0.356 61 E CA 1.091 57.355 56.400 -0.226 0.000 0.644 61 E CB -0.347 29.221 29.700 -0.221 0.000 0.967 61 E HN 0.574 nan 8.360 nan 0.000 0.271 62 H N 3.886 122.833 119.070 -0.206 0.000 2.718 62 H HA 0.304 4.860 4.556 -0.000 0.000 0.295 62 H C -0.299 174.947 175.328 -0.137 0.000 1.051 62 H CA -1.092 54.904 56.048 -0.086 0.000 1.260 62 H CB 0.411 30.159 29.762 -0.022 0.000 1.403 62 H HN 0.191 nan 8.280 nan 0.000 0.488 63 F N 1.657 121.731 119.950 0.207 0.000 2.390 63 F HA 0.212 4.739 4.527 -0.000 0.000 0.307 63 F C 0.610 176.491 175.800 0.136 0.000 1.227 63 F CA -0.645 57.447 58.000 0.154 0.000 1.179 63 F CB 0.616 39.715 39.000 0.165 0.000 1.280 63 F HN 0.520 nan 8.300 nan 0.000 0.548 64 E N 0.291 120.684 120.200 0.322 0.000 2.597 64 E HA 0.393 4.743 4.350 -0.000 0.000 0.310 64 E C -2.019 174.667 176.600 0.143 0.000 0.970 64 E CA -0.973 55.536 56.400 0.181 0.000 0.819 64 E CB 1.126 30.844 29.700 0.030 0.000 1.267 64 E HN 0.467 nan 8.360 nan 0.000 0.411 65 L N 2.574 123.895 121.223 0.162 0.000 2.464 65 L HA 0.428 4.768 4.340 -0.000 0.000 0.264 65 L C -0.487 176.387 176.870 0.007 0.000 1.199 65 L CA 0.343 55.217 54.840 0.056 0.000 0.818 65 L CB 0.428 42.553 42.059 0.110 0.000 1.102 65 L HN 0.683 nan 8.230 nan 0.000 0.473 66 R N 2.546 123.044 120.500 -0.003 0.000 2.539 66 R HA 0.295 4.635 4.340 -0.000 0.000 0.295 66 R C -1.183 175.120 176.300 0.006 0.000 1.138 66 R CA -0.526 55.543 56.100 -0.050 0.000 0.936 66 R CB 1.115 31.374 30.300 -0.068 0.000 1.182 66 R HN 0.563 nan 8.270 nan 0.000 0.459 67 T N 3.932 118.473 114.554 -0.022 0.000 2.781 67 T HA 0.244 4.594 4.350 -0.000 0.000 0.305 67 T C -0.118 174.516 174.700 -0.109 0.000 1.001 67 T CA -0.435 61.701 62.100 0.059 0.000 0.950 67 T CB 0.126 69.062 68.868 0.113 0.000 0.955 67 T HN 0.301 nan 8.240 nan 0.000 0.471 68 H N 3.332 122.465 119.070 0.106 0.000 2.548 68 H HA 0.280 4.836 4.556 -0.000 0.000 0.331 68 H C 0.080 175.427 175.328 0.031 0.000 1.093 68 H CA -0.569 55.520 56.048 0.067 0.000 1.367 68 H CB 0.908 30.721 29.762 0.085 0.000 1.455 68 H HN 0.473 nan 8.280 nan 0.000 0.519 69 N N 3.744 122.524 118.700 0.132 0.000 2.706 69 N HA 0.114 4.854 4.740 -0.000 0.000 0.240 69 N C -0.106 175.442 175.510 0.063 0.000 1.039 69 N CA -0.674 52.418 53.050 0.070 0.000 0.888 69 N CB 1.351 39.862 38.487 0.039 0.000 1.128 69 N HN 0.310 nan 8.380 nan 0.000 0.512 70 R N 1.117 121.650 120.500 0.054 0.000 2.582 70 R HA 0.251 4.591 4.340 -0.000 0.000 0.271 70 R C 0.959 177.272 176.300 0.022 0.000 1.078 70 R CA -0.574 55.548 56.100 0.037 0.000 1.127 70 R CB 1.292 31.607 30.300 0.025 0.000 1.038 70 R HN 0.411 nan 8.270 nan 0.000 0.500 71 L N 1.248 122.482 121.223 0.018 0.000 2.777 71 L HA 0.072 4.412 4.340 -0.000 0.000 0.172 71 L C 1.061 177.935 176.870 0.008 0.000 1.179 71 L CA 0.943 55.791 54.840 0.012 0.000 0.859 71 L CB -0.374 41.694 42.059 0.014 0.000 1.269 71 L HN 0.477 nan 8.230 nan 0.000 0.511 72 V N -0.112 119.806 119.914 0.007 0.000 0.655 72 V HA -0.347 3.773 4.120 -0.000 0.000 0.092 72 V C 0.189 176.285 176.094 0.004 0.000 1.262 72 V CA 1.738 64.041 62.300 0.005 0.000 3.210 72 V CB -1.503 30.322 31.823 0.002 0.000 0.439 72 V HN 0.873 nan 8.190 nan 0.000 0.432 73 D N -0.059 120.343 120.400 0.003 0.000 6.013 73 D HA -0.154 4.486 4.640 -0.000 0.000 0.242 73 D C -0.782 175.519 176.300 0.002 0.000 1.609 73 D CA 1.159 55.160 54.000 0.002 0.000 1.473 73 D CB -0.437 40.364 40.800 0.003 0.000 0.711 73 D HN 0.750 nan 8.370 nan 0.000 0.388 74 I N 4.849 125.419 120.570 0.001 0.000 2.304 74 I HA 0.218 4.388 4.170 -0.000 0.000 0.291 74 I C 1.227 177.345 176.117 0.001 0.000 1.018 74 I CA -1.070 60.231 61.300 0.001 0.000 1.260 74 I CB 0.928 38.928 38.000 -0.000 0.000 1.390 74 I HN 0.425 nan 8.210 nan 0.000 0.475 75 I N 6.784 127.354 120.570 0.001 0.000 3.045 75 I HA -0.033 4.137 4.170 -0.000 0.000 0.288 75 I C 0.230 176.347 176.117 0.001 0.000 1.238 75 I CA 0.718 62.019 61.300 0.001 0.000 1.396 75 I CB -0.032 37.968 38.000 0.001 0.000 1.355 75 I HN 0.747 nan 8.210 nan 0.000 0.601 76 N N 3.948 122.648 118.700 0.001 0.000 4.189 76 N HA -0.119 4.621 4.740 -0.000 0.000 0.324 76 N C -2.342 173.168 175.510 0.000 0.000 2.163 76 N CA -0.207 52.843 53.050 0.000 0.000 2.977 76 N CB -0.736 37.751 38.487 0.000 0.000 0.306 76 N HN 0.361 nan 8.380 nan 0.000 0.759 77 P HA -0.007 nan 4.420 nan 0.000 0.249 77 P C -0.529 176.771 177.300 -0.000 0.000 1.686 77 P CA -0.061 63.039 63.100 -0.000 0.000 0.873 77 P CB -0.412 31.288 31.700 -0.000 0.000 1.828 78 N N 2.100 120.799 118.700 -0.000 0.000 2.365 78 N HA -0.076 4.664 4.740 -0.000 0.000 0.265 78 N C 1.663 177.173 175.510 -0.001 0.000 1.288 78 N CA 0.437 53.486 53.050 -0.000 0.000 0.869 78 N CB 0.677 39.164 38.487 -0.001 0.000 1.071 78 N HN 0.419 nan 8.380 nan 0.000 0.480 79 R N 1.187 121.687 120.500 -0.001 0.000 2.191 79 R HA 0.115 4.455 4.340 -0.000 0.000 0.196 79 R C 0.297 176.597 176.300 -0.001 0.000 0.991 79 R CA 0.054 56.153 56.100 -0.001 0.000 1.075 79 R CB 0.049 30.348 30.300 -0.001 0.000 1.040 79 R HN 0.083 nan 8.270 nan 0.000 0.526 80 K N 2.108 122.508 120.400 -0.001 0.000 2.307 80 K HA 0.183 4.503 4.320 -0.000 0.000 0.240 80 K C -0.580 176.019 176.600 -0.001 0.000 1.214 80 K CA 0.195 56.481 56.287 -0.001 0.000 1.149 80 K CB 0.157 32.657 32.500 -0.001 0.000 1.668 80 K HN 0.182 nan 8.250 nan 0.000 0.314 81 T N 1.173 115.726 114.554 -0.001 0.000 3.312 81 T HA 0.115 4.465 4.350 -0.000 0.000 0.266 81 T C 0.918 175.617 174.700 -0.002 0.000 0.849 81 T CA -0.255 61.844 62.100 -0.001 0.000 0.897 81 T CB -0.161 68.706 68.868 -0.001 0.000 1.251 81 T HN 0.346 nan 8.240 nan 0.000 0.564 82 I N 2.051 122.620 120.570 -0.002 0.000 3.555 82 I HA 0.068 4.238 4.170 -0.000 0.000 0.304 82 I C 1.355 177.471 176.117 -0.002 0.000 1.246 82 I CA 0.811 62.109 61.300 -0.002 0.000 1.220 82 I CB -0.320 37.678 38.000 -0.002 0.000 1.001 82 I HN 0.108 nan 8.210 nan 0.000 0.513 83 E N 1.184 121.382 120.200 -0.002 0.000 2.485 83 E HA -0.080 4.270 4.350 -0.000 0.000 0.194 83 E C 0.747 177.346 176.600 -0.002 0.000 1.098 83 E CA 0.506 56.904 56.400 -0.002 0.000 0.878 83 E CB 0.021 29.720 29.700 -0.002 0.000 0.939 83 E HN 0.566 nan 8.360 nan 0.000 0.503 84 Q N -1.333 118.466 119.800 -0.002 0.000 2.023 84 Q HA 0.318 4.658 4.340 -0.000 0.000 0.211 84 Q C 0.098 176.096 176.000 -0.003 0.000 0.787 84 Q CA -0.022 55.780 55.803 -0.003 0.000 1.035 84 Q CB 1.033 29.770 28.738 -0.003 0.000 1.221 84 Q HN 0.086 nan 8.270 nan 0.000 0.443 85 L N -1.524 119.697 121.223 -0.003 0.000 3.119 85 L HA 0.465 4.805 4.340 -0.000 0.000 0.223 85 L C 0.248 177.116 176.870 -0.004 0.000 1.878 85 L CA -0.782 54.056 54.840 -0.004 0.000 2.294 85 L CB 0.045 42.102 42.059 -0.003 0.000 2.194 85 L HN 0.091 nan 8.230 nan 0.000 0.610 86 M N -0.614 118.984 119.600 -0.003 0.000 7.319 86 M HA -0.260 4.220 4.480 -0.000 0.000 0.134 86 M C 0.278 176.576 176.300 -0.004 0.000 0.480 86 M CA 2.612 57.910 55.300 -0.003 0.000 1.311 86 M CB -1.560 31.038 32.600 -0.003 0.000 0.421 86 M HN 0.605 nan 8.290 nan 0.000 0.252 87 T N -0.310 114.242 114.554 -0.004 0.000 4.143 87 T HA 0.483 4.833 4.350 -0.000 0.000 0.306 87 T C 0.237 174.934 174.700 -0.004 0.000 0.925 87 T CA -0.040 62.057 62.100 -0.004 0.000 1.014 87 T CB -0.111 68.754 68.868 -0.004 0.000 1.115 87 T HN 0.419 nan 8.240 nan 0.000 0.464 88 L N 1.857 123.078 121.223 -0.004 0.000 2.685 88 L HA 0.251 4.591 4.340 -0.000 0.000 0.233 88 L C 0.873 177.740 176.870 -0.005 0.000 1.173 88 L CA -0.330 54.508 54.840 -0.004 0.000 0.961 88 L CB -0.450 41.607 42.059 -0.004 0.000 1.217 88 L HN 0.420 nan 8.230 nan 0.000 0.478 89 D N 0.335 120.732 120.400 -0.006 0.000 2.278 89 D HA 0.084 4.724 4.640 -0.000 0.000 0.240 89 D C 0.220 176.516 176.300 -0.007 0.000 1.347 89 D CA 0.082 54.078 54.000 -0.007 0.000 0.945 89 D CB 0.627 41.422 40.800 -0.008 0.000 1.175 89 D HN -0.010 nan 8.370 nan 0.000 0.519 90 L N -1.183 120.036 121.223 -0.008 0.000 2.685 90 L HA 0.329 4.669 4.340 -0.000 0.000 0.297 90 L C -2.340 174.524 176.870 -0.009 0.000 1.367 90 L CA -1.386 53.450 54.840 -0.008 0.000 0.703 90 L CB 0.629 42.684 42.059 -0.007 0.000 1.039 90 L HN 0.320 nan 8.230 nan 0.000 0.529 91 P HA 0.443 nan 4.420 nan 0.000 0.274 91 P C 0.319 177.612 177.300 -0.011 0.000 1.260 91 P CA -0.174 62.918 63.100 -0.013 0.000 0.793 91 P CB 1.124 32.814 31.700 -0.016 0.000 1.048 92 T N -1.376 113.171 114.554 -0.012 0.000 3.216 92 T HA 0.270 4.620 4.350 -0.000 0.000 0.167 92 T C 1.153 175.851 174.700 -0.005 0.000 0.905 92 T CA 0.409 62.505 62.100 -0.007 0.000 1.042 92 T CB -0.744 68.121 68.868 -0.005 0.000 1.787 92 T HN 0.456 nan 8.240 nan 0.000 0.355 93 G N 1.833 110.632 108.800 -0.002 0.000 3.702 93 G HA2 0.492 4.452 3.960 -0.000 0.000 0.288 93 G HA3 0.492 4.452 3.960 -0.000 0.000 0.288 93 G C -0.136 174.741 174.900 -0.037 0.000 1.193 93 G CA -0.099 45.002 45.100 0.002 0.000 0.952 93 G HN 0.340 nan 8.290 nan 0.000 0.544 94 V N -0.224 119.663 119.914 -0.045 0.000 2.732 94 V HA 0.507 4.627 4.120 -0.000 0.000 0.310 94 V C -0.299 175.751 176.094 -0.073 0.000 1.053 94 V CA -0.949 61.309 62.300 -0.070 0.000 0.957 94 V CB 2.116 33.912 31.823 -0.046 0.000 1.018 94 V HN 0.370 nan 8.190 nan 0.000 0.452 95 E N 2.306 122.450 120.200 -0.093 0.000 2.212 95 E HA 0.695 5.045 4.350 -0.000 0.000 0.268 95 E C -1.412 175.156 176.600 -0.053 0.000 0.902 95 E CA -0.621 55.736 56.400 -0.071 0.000 0.779 95 E CB 2.177 31.826 29.700 -0.085 0.000 1.172 95 E HN 0.685 nan 8.360 nan 0.000 0.409 96 I N 2.362 122.911 120.570 -0.036 0.000 2.608 96 I HA 0.470 4.640 4.170 -0.000 0.000 0.295 96 I C -1.293 174.812 176.117 -0.020 0.000 1.049 96 I CA -0.504 60.781 61.300 -0.026 0.000 1.063 96 I CB 1.462 39.450 38.000 -0.021 0.000 1.248 96 I HN 0.524 nan 8.210 nan 0.000 0.424 97 E N 7.140 127.331 120.200 -0.016 0.000 2.340 97 E HA 0.615 4.965 4.350 -0.000 0.000 0.273 97 E C -1.389 175.206 176.600 -0.008 0.000 0.891 97 E CA -0.559 55.834 56.400 -0.012 0.000 0.757 97 E CB 3.077 32.770 29.700 -0.011 0.000 1.231 97 E HN 0.518 nan 8.360 nan 0.000 0.439 98 I N 1.260 121.826 120.570 -0.007 0.000 2.894 98 I HA 0.373 4.543 4.170 -0.000 0.000 0.302 98 I C -0.319 175.795 176.117 -0.004 0.000 1.188 98 I CA -0.825 60.472 61.300 -0.005 0.000 1.014 98 I CB 2.062 40.059 38.000 -0.005 0.000 1.242 98 I HN 0.336 nan 8.210 nan 0.000 0.430 99 K N 2.394 122.792 120.400 -0.003 0.000 1.828 99 K HA 1.022 5.342 4.320 -0.000 0.000 0.268 99 K C -0.221 176.378 176.600 -0.002 0.000 0.973 99 K CA -0.463 55.823 56.287 -0.002 0.000 1.093 99 K CB 0.260 32.759 32.500 -0.002 0.000 2.798 99 K HN 0.862 nan 8.250 nan 0.000 1.015 100 T N 0.000 114.553 114.554 -0.001 0.000 3.816 100 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 100 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 100 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658