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 3dcx_1_D DATA FIRST_RESID 12 DATA SEQUENCE AEVNLDELAQ ELGPIXGDNE QLALAYRVIR DXFVFTNKRL ILIDKQGVTG DATA SEQUENCE KKVSYHSVPY KAITHFEVET AGTFDXDAEL KLWISGQKDP LVKELKKGTD DATA SEQUENCE VVGIQKTIAN FSL 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.591 177.584 0.012 0.000 1.274 12 A CA 0.000 52.047 52.037 0.016 0.000 0.836 12 A CB 0.000 19.012 19.000 0.020 0.000 0.831 13 E N 1.052 121.253 120.200 0.003 0.000 2.360 13 E HA 0.425 4.775 4.350 0.001 0.000 0.269 13 E C -0.784 175.807 176.600 -0.014 0.000 1.022 13 E CA -0.147 56.246 56.400 -0.012 0.000 0.887 13 E CB 0.966 30.657 29.700 -0.014 0.000 0.990 13 E HN 0.223 nan 8.360 nan 0.000 0.426 14 V N 5.173 125.069 119.914 -0.030 0.000 2.461 14 V HA 0.029 4.150 4.120 0.001 0.000 0.275 14 V C 0.523 176.606 176.094 -0.019 0.000 1.047 14 V CA -0.683 61.606 62.300 -0.020 0.000 0.955 14 V CB 1.057 32.866 31.823 -0.022 0.000 0.988 14 V HN 0.615 nan 8.190 nan 0.000 0.471 15 N N 4.466 123.162 118.700 -0.006 0.000 2.405 15 N HA 0.187 4.927 4.740 0.001 0.000 0.260 15 N C 0.681 176.191 175.510 0.000 0.000 1.152 15 N CA 0.041 53.089 53.050 -0.003 0.000 0.948 15 N CB 1.128 39.616 38.487 0.001 0.000 1.111 15 N HN 0.664 nan 8.380 nan 0.000 0.485 16 L N 2.288 123.510 121.223 -0.001 0.000 2.240 16 L HA -0.046 4.295 4.340 0.001 0.000 0.211 16 L C 1.500 178.376 176.870 0.010 0.000 1.106 16 L CA 0.528 55.371 54.840 0.005 0.000 0.793 16 L CB -0.090 41.972 42.059 0.005 0.000 0.927 16 L HN 0.435 nan 8.230 nan 0.000 0.446 17 D N 0.521 120.925 120.400 0.008 0.000 2.097 17 D HA -0.188 4.452 4.640 0.001 0.000 0.195 17 D C 2.032 178.338 176.300 0.009 0.000 0.989 17 D CA 1.295 55.300 54.000 0.009 0.000 0.827 17 D CB 0.024 40.828 40.800 0.007 0.000 0.966 17 D HN 0.411 nan 8.370 nan 0.000 0.456 18 E N 0.051 120.257 120.200 0.009 0.000 2.106 18 E HA -0.142 4.209 4.350 0.001 0.000 0.192 18 E C 2.061 178.670 176.600 0.015 0.000 0.984 18 E CA 0.244 56.650 56.400 0.011 0.000 0.806 18 E CB -0.019 29.687 29.700 0.010 0.000 0.750 18 E HN 0.082 nan 8.360 nan 0.000 0.458 19 L N 0.874 122.107 121.223 0.017 0.000 2.093 19 L HA -0.055 4.286 4.340 0.001 0.000 0.208 19 L C 2.162 179.046 176.870 0.023 0.000 1.085 19 L CA 1.660 56.514 54.840 0.024 0.000 0.755 19 L CB -0.557 41.517 42.059 0.024 0.000 0.904 19 L HN 0.023 nan 8.230 nan 0.000 0.435 20 A N -1.401 121.430 122.820 0.018 0.000 1.972 20 A HA -0.190 4.130 4.320 0.001 0.000 0.219 20 A C 2.141 179.731 177.584 0.010 0.000 1.169 20 A CA 1.400 53.446 52.037 0.015 0.000 0.635 20 A CB -0.390 18.619 19.000 0.014 0.000 0.810 20 A HN 0.559 nan 8.150 nan 0.000 0.446 21 Q N -0.239 119.567 119.800 0.010 0.000 2.083 21 Q HA -0.144 4.196 4.340 0.001 0.000 0.198 21 Q C 1.854 177.857 176.000 0.004 0.000 0.969 21 Q CA 1.590 57.396 55.803 0.005 0.000 0.838 21 Q CB -0.297 28.444 28.738 0.006 0.000 0.900 21 Q HN 0.827 nan 8.270 nan 0.000 0.436 22 E N 0.514 120.722 120.200 0.013 0.000 2.051 22 E HA -0.097 4.253 4.350 0.001 0.000 0.192 22 E C 1.979 178.585 176.600 0.008 0.000 0.991 22 E CA 0.765 57.176 56.400 0.018 0.000 0.799 22 E CB 0.015 29.739 29.700 0.041 0.000 0.748 22 E HN 0.232 nan 8.360 nan 0.000 0.449 23 L N 0.260 121.492 121.223 0.015 0.000 2.492 23 L HA 0.092 4.433 4.340 0.001 0.000 0.223 23 L C 2.368 179.223 176.870 -0.026 0.000 1.132 23 L CA 0.245 55.085 54.840 -0.000 0.000 0.850 23 L CB -0.407 41.669 42.059 0.027 0.000 0.966 23 L HN 0.229 nan 8.230 nan 0.000 0.454 24 G N 1.873 110.663 108.800 -0.017 0.000 2.513 24 G HA2 -0.241 3.719 3.960 0.001 0.000 0.219 24 G HA3 -0.241 3.719 3.960 0.001 0.000 0.219 24 G C -0.393 174.488 174.900 -0.032 0.000 1.160 24 G CA 0.776 45.865 45.100 -0.019 0.000 0.767 24 G HN 0.356 nan 8.290 nan 0.000 0.571 25 P HA 0.077 nan 4.420 nan 0.000 0.221 25 P C 0.925 178.183 177.300 -0.070 0.000 1.145 25 P CA 0.728 63.796 63.100 -0.055 0.000 0.795 25 P CB -0.037 31.625 31.700 -0.064 0.000 0.775 29 D N -0.069 120.329 120.400 -0.003 0.000 2.264 29 D HA -0.056 4.584 4.640 0.001 0.000 0.208 29 D C 1.547 177.852 176.300 0.008 0.000 0.966 29 D CA 0.961 54.962 54.000 0.001 0.000 0.864 29 D CB 0.292 41.092 40.800 0.000 0.000 0.933 29 D HN 0.476 nan 8.370 nan 0.000 0.499 30 N N 0.035 118.742 118.700 0.011 0.000 2.235 30 N HA 0.038 4.778 4.740 0.001 0.000 0.209 30 N C -0.030 175.496 175.510 0.027 0.000 1.122 30 N CA -0.106 52.956 53.050 0.020 0.000 0.845 30 N CB 1.022 39.522 38.487 0.023 0.000 1.004 30 N HN 0.108 nan 8.380 nan 0.000 0.499 31 E N 1.160 121.372 120.200 0.020 0.000 2.191 31 E HA 0.253 4.603 4.350 0.001 0.000 0.278 31 E C -0.913 175.705 176.600 0.029 0.000 0.972 31 E CA -0.371 56.044 56.400 0.025 0.000 0.804 31 E CB 0.847 30.551 29.700 0.006 0.000 1.110 31 E HN 0.110 nan 8.360 nan 0.000 0.394 32 Q N 2.598 122.425 119.800 0.045 0.000 2.397 32 Q HA 0.405 4.745 4.340 0.001 0.000 0.275 32 Q C -0.829 175.204 176.000 0.055 0.000 1.090 32 Q CA -0.842 54.990 55.803 0.047 0.000 0.809 32 Q CB 2.239 31.011 28.738 0.057 0.000 1.362 32 Q HN 0.517 nan 8.270 nan 0.000 0.431 33 L N 1.165 122.417 121.223 0.047 0.000 2.416 33 L HA 0.217 4.557 4.340 0.001 0.000 0.272 33 L C 0.642 177.562 176.870 0.083 0.000 1.161 33 L CA 0.055 54.927 54.840 0.054 0.000 0.845 33 L CB 0.498 42.582 42.059 0.041 0.000 1.119 33 L HN 0.896 nan 8.230 nan 0.000 0.464 34 A N 4.910 127.798 122.820 0.113 0.000 1.983 34 A HA 0.502 4.823 4.320 0.001 0.000 0.207 34 A C 0.475 178.135 177.584 0.126 0.000 1.412 34 A CA 0.455 52.591 52.037 0.166 0.000 0.750 34 A CB 0.470 19.669 19.000 0.333 0.000 1.047 34 A HN 0.559 nan 8.150 nan 0.000 0.504 35 L N -1.917 119.390 121.223 0.139 0.000 2.518 35 L HA 0.705 5.045 4.340 0.001 0.000 0.257 35 L C -0.952 175.971 176.870 0.088 0.000 0.980 35 L CA -0.668 54.201 54.840 0.048 0.000 0.837 35 L CB 2.327 44.407 42.059 0.036 0.000 1.410 35 L HN 0.330 nan 8.230 nan 0.000 0.410 36 A N 1.136 123.883 122.820 -0.122 0.000 2.572 36 A HA 0.866 5.187 4.320 0.001 0.000 0.295 36 A C -2.207 175.210 177.584 -0.278 0.000 1.072 36 A CA -0.371 51.653 52.037 -0.022 0.000 0.691 36 A CB 1.597 20.612 19.000 0.026 0.000 1.291 36 A HN 0.526 nan 8.150 nan 0.000 0.404 37 Y N 0.494 120.893 120.300 0.164 0.000 2.406 37 Y HA 0.551 5.102 4.550 0.001 0.000 0.340 37 Y C 0.473 176.413 175.900 0.067 0.000 0.975 37 Y CA -0.611 57.537 58.100 0.080 0.000 1.056 37 Y CB 1.978 40.450 38.460 0.021 0.000 1.210 37 Y HN 0.694 nan 8.280 nan 0.000 0.448 38 R N 1.822 122.421 120.500 0.164 0.000 2.390 38 R HA 0.606 4.946 4.340 0.001 0.000 0.291 38 R C -1.182 175.169 176.300 0.085 0.000 1.070 38 R CA -0.700 55.465 56.100 0.110 0.000 1.014 38 R CB 1.028 31.366 30.300 0.063 0.000 1.007 38 R HN 0.393 nan 8.270 nan 0.000 0.466 39 V N 5.987 125.951 119.914 0.083 0.000 2.327 39 V HA 0.152 4.272 4.120 0.001 0.000 0.272 39 V C 1.012 177.131 176.094 0.042 0.000 1.019 39 V CA -0.375 61.952 62.300 0.045 0.000 0.814 39 V CB -0.102 31.752 31.823 0.053 0.000 1.040 39 V HN 0.915 nan 8.190 nan 0.000 0.440 40 I N 1.943 122.528 120.570 0.024 0.000 4.904 40 I HA -0.454 3.716 4.170 0.001 0.000 0.038 40 I C 2.049 178.178 176.117 0.019 0.000 0.635 40 I CA 2.083 63.393 61.300 0.017 0.000 0.226 40 I CB -0.598 37.409 38.000 0.011 0.000 0.330 40 I HN 0.529 nan 8.210 nan 0.000 0.150 41 R N 0.655 121.164 120.500 0.014 0.000 2.312 41 R HA 0.126 4.467 4.340 0.001 0.000 0.205 41 R C -0.355 175.945 176.300 -0.000 0.000 0.904 41 R CA 0.122 56.224 56.100 0.005 0.000 1.052 41 R CB 0.066 30.363 30.300 -0.004 0.000 1.014 41 R HN 0.459 nan 8.270 nan 0.000 0.503 45 V N 4.497 124.354 119.914 -0.095 0.000 2.357 45 V HA 0.446 4.567 4.120 0.001 0.000 0.284 45 V C -0.574 175.405 176.094 -0.191 0.000 1.018 45 V CA -0.676 61.600 62.300 -0.040 0.000 0.841 45 V CB 1.389 33.190 31.823 -0.037 0.000 0.991 45 V HN 0.466 nan 8.190 nan 0.000 0.437 46 F N 3.520 123.484 119.950 0.024 0.000 2.385 46 F HA 0.535 5.063 4.527 0.001 0.000 0.360 46 F C 0.996 176.707 175.800 -0.149 0.000 1.122 46 F CA -0.295 57.656 58.000 -0.082 0.000 1.090 46 F CB 1.787 40.710 39.000 -0.128 0.000 1.150 46 F HN 0.598 nan 8.300 nan 0.000 0.472 47 T N -0.903 113.634 114.554 -0.028 0.000 2.893 47 T HA 0.171 4.522 4.350 0.001 0.000 0.279 47 T C 1.189 175.902 174.700 0.022 0.000 0.991 47 T CA -0.717 61.376 62.100 -0.012 0.000 0.950 47 T CB 0.957 69.804 68.868 -0.035 0.000 1.223 47 T HN 0.547 nan 8.240 nan 0.000 0.585 48 N N 0.349 119.124 118.700 0.126 0.000 2.512 48 N HA -0.052 4.688 4.740 0.001 0.000 0.183 48 N C 0.961 176.659 175.510 0.314 0.000 1.073 48 N CA 0.567 53.780 53.050 0.272 0.000 0.911 48 N CB -0.104 38.518 38.487 0.224 0.000 0.964 48 N HN 0.481 nan 8.380 nan 0.000 0.447 49 K N -0.042 120.441 120.400 0.138 0.000 2.436 49 K HA 0.183 4.504 4.320 0.001 0.000 0.198 49 K C 0.415 176.798 176.600 -0.362 0.000 1.174 49 K CA 0.212 56.515 56.287 0.027 0.000 0.951 49 K CB 1.367 33.861 32.500 -0.010 0.000 1.040 49 K HN 0.455 nan 8.250 nan 0.000 0.536 50 R N -0.046 120.085 120.500 -0.615 0.000 2.710 50 R HA 0.426 4.767 4.340 0.001 0.000 0.270 50 R C -1.276 174.524 176.300 -0.832 0.000 1.021 50 R CA -0.937 54.607 56.100 -0.926 0.000 0.889 50 R CB 0.705 30.739 30.300 -0.444 0.000 1.243 50 R HN -0.123 nan 8.270 nan 0.000 0.464 51 L N 2.395 123.136 121.223 -0.803 0.000 2.290 51 L HA 0.481 4.821 4.340 0.001 0.000 0.284 51 L C -0.964 175.620 176.870 -0.476 0.000 1.078 51 L CA -0.255 54.223 54.840 -0.604 0.000 0.815 51 L CB 0.808 42.520 42.059 -0.579 0.000 1.162 51 L HN 0.624 nan 8.230 nan 0.000 0.435 52 I N 6.582 126.917 120.570 -0.391 0.000 2.330 52 I HA 0.267 4.437 4.170 0.001 0.000 0.289 52 I C -0.567 175.346 176.117 -0.341 0.000 1.001 52 I CA -0.521 60.616 61.300 -0.272 0.000 1.193 52 I CB 1.098 39.028 38.000 -0.118 0.000 1.345 52 I HN 0.461 nan 8.210 nan 0.000 0.461 53 L N 7.545 128.536 121.223 -0.387 0.000 2.261 53 L HA 0.468 4.808 4.340 0.001 0.000 0.289 53 L C -0.249 176.445 176.870 -0.293 0.000 1.059 53 L CA -0.310 54.260 54.840 -0.450 0.000 0.816 53 L CB 0.589 42.323 42.059 -0.541 0.000 1.191 53 L HN 0.502 nan 8.230 nan 0.000 0.431 54 I N 3.151 123.548 120.570 -0.289 0.000 2.312 54 I HA 0.244 4.414 4.170 0.001 0.000 0.290 54 I C -0.703 175.250 176.117 -0.273 0.000 1.008 54 I CA -0.414 60.651 61.300 -0.390 0.000 1.226 54 I CB 1.274 38.991 38.000 -0.473 0.000 1.371 54 I HN 0.456 nan 8.210 nan 0.000 0.468 55 D N 7.273 127.521 120.400 -0.253 0.000 2.308 55 D HA 0.439 5.080 4.640 0.001 0.000 0.242 55 D C -0.492 175.725 176.300 -0.139 0.000 1.059 55 D CA -0.449 53.461 54.000 -0.151 0.000 0.830 55 D CB 1.678 42.413 40.800 -0.109 0.000 1.161 55 D HN 0.361 nan 8.370 nan 0.000 0.494 56 K N 1.643 121.986 120.400 -0.095 0.000 2.318 56 K HA 0.342 4.663 4.320 0.001 0.000 0.249 56 K C 0.457 177.034 176.600 -0.039 0.000 0.942 56 K CA -0.711 55.536 56.287 -0.066 0.000 0.808 56 K CB 2.426 34.892 32.500 -0.058 0.000 1.189 56 K HN 0.225 nan 8.250 nan 0.000 0.428 57 Q N 0.889 120.671 119.800 -0.028 0.000 2.398 57 Q HA 0.042 4.382 4.340 0.001 0.000 0.204 57 Q C 1.087 177.079 176.000 -0.012 0.000 0.932 57 Q CA 0.540 56.332 55.803 -0.018 0.000 0.916 57 Q CB 0.194 28.923 28.738 -0.015 0.000 1.024 57 Q HN 1.026 nan 8.270 nan 0.000 0.504 58 G N 1.397 110.190 108.800 -0.012 0.000 2.690 58 G HA2 -0.462 3.498 3.960 0.001 0.000 0.334 58 G HA3 -0.462 3.498 3.960 0.001 0.000 0.334 58 G C 1.080 175.978 174.900 -0.003 0.000 1.250 58 G CA 1.546 46.642 45.100 -0.006 0.000 0.994 58 G HN 0.563 nan 8.290 nan 0.000 0.549 59 V N -0.783 119.130 119.914 -0.002 0.000 2.720 59 V HA 0.054 4.175 4.120 0.001 0.000 0.256 59 V C 2.797 178.890 176.094 -0.002 0.000 1.082 59 V CA 3.314 65.614 62.300 -0.001 0.000 1.101 59 V CB -1.204 30.619 31.823 0.001 0.000 0.693 59 V HN 1.657 nan 8.190 nan 0.000 0.479 60 T N -2.899 111.653 114.554 -0.003 0.000 3.081 60 T HA 0.541 4.891 4.350 0.001 0.000 0.255 60 T C 0.864 175.561 174.700 -0.005 0.000 1.113 60 T CA 0.720 62.818 62.100 -0.004 0.000 1.082 60 T CB 0.141 69.007 68.868 -0.005 0.000 0.939 60 T HN 1.205 nan 8.240 nan 0.000 0.506 61 G N -0.883 107.914 108.800 -0.006 0.000 2.489 61 G HA2 0.489 4.449 3.960 0.001 0.000 0.305 61 G HA3 0.489 4.449 3.960 0.001 0.000 0.305 61 G C 0.219 175.116 174.900 -0.005 0.000 1.311 61 G CA 0.090 45.186 45.100 -0.006 0.000 0.813 61 G HN 0.212 nan 8.290 nan 0.000 0.480 62 K N -1.115 119.282 120.400 -0.005 0.000 2.334 62 K HA 0.714 5.034 4.320 0.001 0.000 0.195 62 K C 1.304 177.903 176.600 -0.002 0.000 1.045 62 K CA 1.771 58.057 56.287 -0.002 0.000 1.004 62 K CB -0.844 31.655 32.500 -0.002 0.000 0.837 62 K HN 1.488 nan 8.250 nan 0.000 0.510 63 K N 0.726 121.122 120.400 -0.007 0.000 2.489 63 K HA 0.493 4.814 4.320 0.001 0.000 0.278 63 K C -0.123 176.470 176.600 -0.012 0.000 1.000 63 K CA 0.341 56.622 56.287 -0.009 0.000 1.012 63 K CB 0.215 32.704 32.500 -0.018 0.000 0.903 63 K HN 0.402 nan 8.250 nan 0.000 0.485 64 V N 1.152 121.067 119.914 0.001 0.000 2.709 64 V HA 0.662 4.782 4.120 0.001 0.000 0.308 64 V C -0.264 175.831 176.094 0.002 0.000 1.062 64 V CA -0.829 61.461 62.300 -0.016 0.000 0.901 64 V CB 2.035 33.880 31.823 0.036 0.000 1.003 64 V HN 0.938 nan 8.190 nan 0.000 0.425 65 S N 3.353 119.001 115.700 -0.087 0.000 2.561 65 S HA 0.745 5.216 4.470 0.001 0.000 0.303 65 S C -1.686 172.829 174.600 -0.141 0.000 1.110 65 S CA -0.376 57.798 58.200 -0.044 0.000 1.034 65 S CB 0.858 64.020 63.200 -0.063 0.000 1.010 65 S HN 0.515 nan 8.310 nan 0.000 0.482 66 Y N 3.766 124.042 120.300 -0.041 0.000 2.402 66 Y HA 0.342 4.893 4.550 0.001 0.000 0.332 66 Y C 0.326 176.220 175.900 -0.011 0.000 0.960 66 Y CA -0.645 57.432 58.100 -0.038 0.000 1.228 66 Y CB 0.921 39.354 38.460 -0.045 0.000 1.120 66 Y HN 0.761 nan 8.280 nan 0.000 0.491 67 H N 2.090 121.126 119.070 -0.056 0.000 2.581 67 H HA 0.500 5.056 4.556 0.001 0.000 0.308 67 H C -0.701 174.547 175.328 -0.133 0.000 1.040 67 H CA -0.549 55.441 56.048 -0.097 0.000 1.231 67 H CB 0.761 30.437 29.762 -0.142 0.000 1.396 67 H HN 0.571 nan 8.280 nan 0.000 0.467 68 S N 4.719 120.520 115.700 0.168 0.000 2.438 68 S HA 0.222 4.692 4.470 0.001 0.000 0.293 68 S C -0.452 174.100 174.600 -0.080 0.000 1.141 68 S CA -0.729 57.453 58.200 -0.031 0.000 1.080 68 S CB 1.213 64.393 63.200 -0.034 0.000 0.978 68 S HN 0.435 nan 8.310 nan 0.000 0.479 69 V N 6.388 126.150 119.914 -0.253 0.000 2.305 69 V HA 0.312 4.432 4.120 0.001 0.000 0.275 69 V C -2.451 173.460 176.094 -0.304 0.000 1.020 69 V CA -2.169 59.979 62.300 -0.253 0.000 0.811 69 V CB 0.868 32.493 31.823 -0.329 0.000 1.031 69 V HN 0.582 nan 8.190 nan 0.000 0.439 70 P HA 0.121 nan 4.420 nan 0.000 0.268 70 P C 0.149 177.360 177.300 -0.149 0.000 1.205 70 P CA 0.028 62.981 63.100 -0.246 0.000 0.771 70 P CB 0.513 32.152 31.700 -0.100 0.000 0.858 71 Y N 2.484 122.804 120.300 0.033 0.000 2.274 71 Y HA -0.243 4.307 4.550 0.001 0.000 0.290 71 Y C 2.315 178.265 175.900 0.083 0.000 1.145 71 Y CA 1.467 59.609 58.100 0.070 0.000 1.203 71 Y CB -1.097 37.441 38.460 0.130 0.000 0.984 71 Y HN 0.409 nan 8.280 nan 0.000 0.533 72 K N 0.157 120.684 120.400 0.212 0.000 2.152 72 K HA -0.122 4.199 4.320 0.001 0.000 0.206 72 K C 2.036 178.714 176.600 0.130 0.000 1.048 72 K CA 1.516 57.896 56.287 0.154 0.000 0.933 72 K CB -0.610 31.958 32.500 0.113 0.000 0.721 72 K HN 0.212 nan 8.250 nan 0.000 0.447 73 A N 1.590 124.472 122.820 0.102 0.000 2.167 73 A HA 0.144 4.464 4.320 0.001 0.000 0.214 73 A C 1.078 178.736 177.584 0.122 0.000 1.151 73 A CA -0.002 52.091 52.037 0.092 0.000 0.735 73 A CB -0.343 18.688 19.000 0.052 0.000 0.802 73 A HN 0.281 nan 8.150 nan 0.000 0.467 74 I N 1.293 121.954 120.570 0.152 0.000 2.406 74 I HA 0.015 4.186 4.170 0.001 0.000 0.293 74 I C 1.153 177.429 176.117 0.265 0.000 1.101 74 I CA -0.226 61.192 61.300 0.197 0.000 1.334 74 I CB 0.904 39.023 38.000 0.198 0.000 1.421 74 I HN 0.121 nan 8.210 nan 0.000 0.513 75 T N 4.817 119.548 114.554 0.294 0.000 2.852 75 T HA -0.013 4.338 4.350 0.001 0.000 0.256 75 T C 0.227 175.187 174.700 0.433 0.000 1.038 75 T CA 1.025 63.322 62.100 0.329 0.000 1.141 75 T CB -0.066 69.018 68.868 0.360 0.000 0.869 75 T HN 0.808 nan 8.240 nan 0.000 0.439 76 H N -0.899 118.358 119.070 0.312 0.000 2.948 76 H HA 0.584 5.140 4.556 0.001 0.000 0.315 76 H C -1.393 174.302 175.328 0.611 0.000 1.360 76 H CA -1.737 54.472 56.048 0.269 0.000 1.125 76 H CB 0.890 30.612 29.762 -0.068 0.000 1.844 76 H HN 0.205 nan 8.280 nan 0.000 0.529 77 F N -1.765 118.420 119.950 0.391 0.000 2.693 77 F HA 0.702 5.229 4.527 0.001 0.000 0.309 77 F C -1.556 174.463 175.800 0.365 0.000 1.129 77 F CA -0.921 57.310 58.000 0.385 0.000 0.948 77 F CB 2.285 41.422 39.000 0.227 0.000 1.315 77 F HN 0.879 nan 8.300 nan 0.000 0.447 78 E N 1.527 122.022 120.200 0.490 0.000 2.321 78 E HA 0.651 5.002 4.350 0.001 0.000 0.278 78 E C -2.283 174.456 176.600 0.231 0.000 0.902 78 E CA -0.879 55.711 56.400 0.315 0.000 0.758 78 E CB 3.057 32.995 29.700 0.396 0.000 1.213 78 E HN 0.685 nan 8.360 nan 0.000 0.426 79 V N 3.587 123.602 119.914 0.167 0.000 2.487 79 V HA 0.374 4.495 4.120 0.001 0.000 0.298 79 V C -0.448 175.691 176.094 0.074 0.000 1.028 79 V CA -0.639 61.726 62.300 0.108 0.000 0.860 79 V CB 1.612 33.492 31.823 0.095 0.000 0.991 79 V HN 0.657 nan 8.190 nan 0.000 0.427 80 E N 2.966 123.198 120.200 0.053 0.000 2.176 80 E HA 0.574 4.924 4.350 0.001 0.000 0.267 80 E C -0.574 176.034 176.600 0.014 0.000 0.893 80 E CA -0.455 55.967 56.400 0.037 0.000 0.761 80 E CB 1.871 31.596 29.700 0.042 0.000 1.133 80 E HN 0.814 nan 8.360 nan 0.000 0.409 81 T N 0.778 115.336 114.554 0.007 0.000 2.859 81 T HA 0.660 5.011 4.350 0.001 0.000 0.281 81 T C 0.195 174.886 174.700 -0.015 0.000 1.005 81 T CA -0.740 61.354 62.100 -0.009 0.000 1.025 81 T CB 1.560 70.422 68.868 -0.010 0.000 0.977 81 T HN 0.475 nan 8.240 nan 0.000 0.458 82 A N 1.670 124.470 122.820 -0.033 0.000 2.546 82 A HA 0.490 4.810 4.320 0.001 0.000 0.243 82 A C 1.396 178.961 177.584 -0.031 0.000 1.063 82 A CA -0.040 51.970 52.037 -0.045 0.000 0.757 82 A CB -0.520 18.427 19.000 -0.089 0.000 0.991 82 A HN 1.327 nan 8.150 nan 0.000 0.503 83 G N 1.996 110.786 108.800 -0.017 0.000 3.424 83 G HA2 0.402 4.362 3.960 0.001 0.000 0.263 83 G HA3 0.402 4.362 3.960 0.001 0.000 0.263 83 G C 0.433 175.337 174.900 0.007 0.000 1.310 83 G CA 0.646 45.746 45.100 -0.001 0.000 1.089 83 G HN 1.089 nan 8.290 nan 0.000 0.534 84 T N -3.054 111.485 114.554 -0.025 0.000 2.906 84 T HA 0.415 4.765 4.350 0.001 0.000 0.295 84 T C 1.065 175.716 174.700 -0.082 0.000 1.075 84 T CA -0.783 61.301 62.100 -0.026 0.000 1.005 84 T CB 1.328 70.141 68.868 -0.091 0.000 1.136 84 T HN 0.247 nan 8.240 nan 0.000 0.498 85 F N 0.863 120.814 119.950 0.003 0.000 2.236 85 F HA -0.059 4.468 4.527 0.001 0.000 0.302 85 F C 0.884 176.685 175.800 0.001 0.000 1.073 85 F CA 0.438 58.439 58.000 0.002 0.000 1.336 85 F CB -1.092 37.909 39.000 0.002 0.000 1.040 85 F HN 0.675 nan 8.300 nan 0.000 0.507 89 A N 0.626 123.415 122.820 -0.052 0.000 2.430 89 A HA 0.835 5.156 4.320 0.001 0.000 0.300 89 A C -1.078 176.488 177.584 -0.029 0.000 1.124 89 A CA -0.560 51.455 52.037 -0.036 0.000 0.766 89 A CB 2.032 21.011 19.000 -0.036 0.000 1.328 89 A HN 0.422 nan 8.150 nan 0.000 0.424 90 E N 0.413 120.605 120.200 -0.014 0.000 2.275 90 E HA 0.487 4.837 4.350 0.001 0.000 0.270 90 E C -2.111 174.495 176.600 0.009 0.000 0.882 90 E CA -0.628 55.767 56.400 -0.008 0.000 0.758 90 E CB 1.709 31.402 29.700 -0.011 0.000 1.195 90 E HN 0.580 nan 8.360 nan 0.000 0.419 91 L N 4.127 125.360 121.223 0.015 0.000 2.282 91 L HA 0.464 4.804 4.340 0.001 0.000 0.288 91 L C -1.212 175.646 176.870 -0.019 0.000 1.033 91 L CA -0.117 54.748 54.840 0.042 0.000 0.807 91 L CB 0.865 42.977 42.059 0.088 0.000 1.209 91 L HN 0.405 nan 8.230 nan 0.000 0.423 92 K N 6.700 127.067 120.400 -0.055 0.000 2.307 92 K HA 0.536 4.856 4.320 0.001 0.000 0.263 92 K C -1.380 175.063 176.600 -0.262 0.000 0.973 92 K CA -0.514 55.587 56.287 -0.309 0.000 0.846 92 K CB 1.638 33.801 32.500 -0.561 0.000 1.100 92 K HN 0.565 nan 8.250 nan 0.000 0.438 93 L N 3.069 124.108 121.223 -0.306 0.000 2.305 93 L HA 0.430 4.770 4.340 0.001 0.000 0.284 93 L C -0.448 176.253 176.870 -0.282 0.000 1.013 93 L CA -0.856 53.908 54.840 -0.125 0.000 0.819 93 L CB 1.013 43.020 42.059 -0.087 0.000 1.227 93 L HN 0.453 nan 8.230 nan 0.000 0.417 94 W N 5.145 126.364 121.300 -0.134 0.000 2.338 94 W HA 0.497 5.158 4.660 0.001 0.000 0.307 94 W C -0.357 176.134 176.519 -0.048 0.000 1.167 94 W CA -0.484 56.751 57.345 -0.182 0.000 1.208 94 W CB 1.546 30.678 29.460 -0.547 0.000 1.228 94 W HN 0.322 nan 8.180 nan 0.000 0.499 95 I N 2.315 122.984 120.570 0.165 0.000 2.493 95 I HA 0.075 4.246 4.170 0.001 0.000 0.298 95 I C 0.772 176.977 176.117 0.146 0.000 0.998 95 I CA -0.697 60.678 61.300 0.125 0.000 1.137 95 I CB 1.850 39.884 38.000 0.056 0.000 1.310 95 I HN 0.183 nan 8.210 nan 0.000 0.445 96 S N 3.901 119.681 115.700 0.132 0.000 2.575 96 S HA 0.212 4.683 4.470 0.001 0.000 0.295 96 S C 1.160 175.819 174.600 0.099 0.000 1.267 96 S CA 1.060 59.332 58.200 0.121 0.000 1.074 96 S CB -0.124 63.135 63.200 0.098 0.000 0.829 96 S HN 1.121 nan 8.310 nan 0.000 0.497 97 G N 3.665 112.525 108.800 0.099 0.000 2.217 97 G HA2 -0.213 3.748 3.960 0.001 0.000 0.246 97 G HA3 -0.213 3.748 3.960 0.001 0.000 0.246 97 G C -0.190 174.762 174.900 0.087 0.000 0.990 97 G CA 0.337 45.485 45.100 0.079 0.000 0.627 97 G HN 0.754 nan 8.290 nan 0.000 0.522 98 Q N -0.257 119.612 119.800 0.114 0.000 2.316 98 Q HA 0.610 4.950 4.340 0.001 0.000 0.264 98 Q C 1.054 177.172 176.000 0.197 0.000 0.987 98 Q CA -0.070 55.806 55.803 0.121 0.000 0.852 98 Q CB 1.680 30.473 28.738 0.091 0.000 1.287 98 Q HN 0.464 nan 8.270 nan 0.000 0.448 99 K N 0.672 121.182 120.400 0.182 0.000 2.296 99 K HA 0.041 4.362 4.320 0.001 0.000 0.200 99 K C -0.513 176.298 176.600 0.352 0.000 1.048 99 K CA 0.815 57.254 56.287 0.252 0.000 0.966 99 K CB 0.475 33.073 32.500 0.163 0.000 0.754 99 K HN 0.392 nan 8.250 nan 0.000 0.466 100 D N 3.351 123.869 120.400 0.195 0.000 2.198 100 D HA 0.248 4.888 4.640 0.001 0.000 0.245 100 D C -2.333 173.891 176.300 -0.127 0.000 1.079 100 D CA -1.806 52.246 54.000 0.087 0.000 0.854 100 D CB 1.562 42.381 40.800 0.032 0.000 1.148 100 D HN 0.155 nan 8.370 nan 0.000 0.456 101 P HA 0.153 nan 4.420 nan 0.000 0.277 101 P C -0.314 176.734 177.300 -0.420 0.000 1.240 101 P CA -0.777 61.817 63.100 -0.844 0.000 0.798 101 P CB 0.969 31.749 31.700 -1.534 0.000 0.979 102 L N 3.372 124.388 121.223 -0.345 0.000 2.360 102 L HA 0.221 4.562 4.340 0.001 0.000 0.276 102 L C -0.639 176.084 176.870 -0.244 0.000 1.121 102 L CA -0.019 54.689 54.840 -0.219 0.000 0.845 102 L CB 0.409 42.364 42.059 -0.174 0.000 1.143 102 L HN 0.087 nan 8.230 nan 0.000 0.452 103 V N 4.895 124.706 119.914 -0.171 0.000 2.540 103 V HA 0.599 4.719 4.120 0.001 0.000 0.302 103 V C -0.453 175.601 176.094 -0.066 0.000 1.035 103 V CA -0.816 61.402 62.300 -0.137 0.000 0.873 103 V CB 1.723 33.471 31.823 -0.124 0.000 0.992 103 V HN 0.713 nan 8.190 nan 0.000 0.428 104 K N 2.969 123.358 120.400 -0.019 0.000 2.507 104 K HA 0.385 4.705 4.320 0.001 0.000 0.252 104 K C -0.534 176.084 176.600 0.031 0.000 0.943 104 K CA -0.452 55.858 56.287 0.039 0.000 0.808 104 K CB 1.698 34.295 32.500 0.161 0.000 1.142 104 K HN 0.793 nan 8.250 nan 0.000 0.426 105 E N 4.591 124.800 120.200 0.014 0.000 2.324 105 E HA 0.150 4.501 4.350 0.001 0.000 0.271 105 E C -0.811 175.785 176.600 -0.007 0.000 1.028 105 E CA -0.188 56.210 56.400 -0.004 0.000 0.890 105 E CB 0.478 30.170 29.700 -0.012 0.000 1.004 105 E HN 0.513 nan 8.360 nan 0.000 0.431 106 L N 5.887 127.092 121.223 -0.031 0.000 2.356 106 L HA 0.366 4.706 4.340 0.001 0.000 0.264 106 L C 0.166 177.002 176.870 -0.056 0.000 1.029 106 L CA -0.632 54.172 54.840 -0.060 0.000 0.897 106 L CB 0.840 42.842 42.059 -0.096 0.000 1.256 106 L HN 0.394 nan 8.230 nan 0.000 0.444 107 K N 1.898 122.270 120.400 -0.046 0.000 2.168 107 K HA 0.203 4.524 4.320 0.001 0.000 0.258 107 K C 0.220 176.792 176.600 -0.045 0.000 1.010 107 K CA -0.688 55.571 56.287 -0.047 0.000 0.929 107 K CB 1.153 33.632 32.500 -0.036 0.000 0.998 107 K HN 0.330 nan 8.250 nan 0.000 0.479 108 K N 0.424 120.796 120.400 -0.047 0.000 2.513 108 K HA -0.224 4.096 4.320 0.001 0.000 0.275 108 K C 0.729 177.316 176.600 -0.022 0.000 1.025 108 K CA 1.469 57.736 56.287 -0.034 0.000 1.125 108 K CB -0.163 32.319 32.500 -0.030 0.000 0.843 108 K HN 0.862 nan 8.250 nan 0.000 0.486 109 G N 2.535 111.324 108.800 -0.018 0.000 2.284 109 G HA2 -0.230 3.731 3.960 0.001 0.000 0.216 109 G HA3 -0.230 3.731 3.960 0.001 0.000 0.216 109 G C 0.102 174.995 174.900 -0.012 0.000 1.009 109 G CA 0.092 45.187 45.100 -0.009 0.000 0.625 109 G HN 0.662 nan 8.290 nan 0.000 0.501 110 T N 1.702 116.236 114.554 -0.032 0.000 2.930 110 T HA 0.399 4.749 4.350 0.001 0.000 0.306 110 T C 0.038 174.703 174.700 -0.059 0.000 1.045 110 T CA 0.573 62.640 62.100 -0.055 0.000 1.134 110 T CB 1.481 70.287 68.868 -0.104 0.000 0.961 110 T HN 0.235 nan 8.240 nan 0.000 0.545 111 D N 2.824 123.194 120.400 -0.051 0.000 2.545 111 D HA 0.112 4.753 4.640 0.001 0.000 0.227 111 D C 1.106 177.296 176.300 -0.183 0.000 1.150 111 D CA -0.280 53.686 54.000 -0.056 0.000 1.046 111 D CB -0.295 40.550 40.800 0.076 0.000 1.098 111 D HN 0.237 nan 8.370 nan 0.000 0.502 112 V N 2.625 122.454 119.914 -0.142 0.000 2.343 112 V HA -0.222 3.899 4.120 0.001 0.000 0.247 112 V C 2.493 178.503 176.094 -0.141 0.000 1.051 112 V CA 1.047 63.253 62.300 -0.156 0.000 1.036 112 V CB -0.296 31.470 31.823 -0.095 0.000 0.654 112 V HN 0.391 nan 8.190 nan 0.000 0.451 113 V N 1.023 120.881 119.914 -0.093 0.000 2.295 113 V HA -0.182 3.939 4.120 0.001 0.000 0.246 113 V C 2.682 178.719 176.094 -0.095 0.000 1.049 113 V CA 2.235 64.495 62.300 -0.066 0.000 1.024 113 V CB -1.464 30.339 31.823 -0.033 0.000 0.648 113 V HN 0.605 nan 8.190 nan 0.000 0.447 114 G N -0.106 108.627 108.800 -0.111 0.000 2.446 114 G HA2 -0.256 3.705 3.960 0.001 0.000 0.217 114 G HA3 -0.256 3.705 3.960 0.001 0.000 0.217 114 G C 1.585 176.283 174.900 -0.338 0.000 1.168 114 G CA 1.210 46.240 45.100 -0.116 0.000 0.771 114 G HN 0.495 nan 8.290 nan 0.000 0.551 115 I N 0.177 120.392 120.570 -0.592 0.000 2.226 115 I HA -0.203 3.967 4.170 0.001 0.000 0.245 115 I C 3.043 179.012 176.117 -0.247 0.000 1.100 115 I CA 1.153 62.092 61.300 -0.602 0.000 1.374 115 I CB -0.249 37.371 38.000 -0.634 0.000 1.057 115 I HN 0.247 nan 8.210 nan 0.000 0.413 116 Q N 0.545 120.251 119.800 -0.157 0.000 2.050 116 Q HA -0.268 4.072 4.340 0.001 0.000 0.202 116 Q C 2.235 178.212 176.000 -0.038 0.000 0.980 116 Q CA 1.635 57.415 55.803 -0.038 0.000 0.840 116 Q CB -0.157 28.599 28.738 0.029 0.000 0.898 116 Q HN 0.363 nan 8.270 nan 0.000 0.424 117 K N -0.004 120.356 120.400 -0.067 0.000 2.097 117 K HA -0.122 4.199 4.320 0.001 0.000 0.206 117 K C 1.929 178.462 176.600 -0.111 0.000 1.049 117 K CA 1.625 57.876 56.287 -0.060 0.000 0.933 117 K CB 0.063 32.531 32.500 -0.053 0.000 0.717 117 K HN 0.086 nan 8.250 nan 0.000 0.442 118 T N 1.150 115.596 114.554 -0.180 0.000 2.812 118 T HA -0.044 4.307 4.350 0.001 0.000 0.264 118 T C 1.768 176.328 174.700 -0.234 0.000 1.042 118 T CA 1.287 63.221 62.100 -0.277 0.000 1.140 118 T CB -0.129 68.413 68.868 -0.544 0.000 0.870 118 T HN 0.166 nan 8.240 nan 0.000 0.445 119 I N 1.487 121.947 120.570 -0.183 0.000 2.208 119 I HA -0.222 3.949 4.170 0.001 0.000 0.245 119 I C 2.897 178.927 176.117 -0.145 0.000 1.097 119 I CA 1.175 62.411 61.300 -0.106 0.000 1.363 119 I CB -0.473 37.346 38.000 -0.301 0.000 1.051 119 I HN 0.198 nan 8.210 nan 0.000 0.413 120 A N 0.928 123.703 122.820 -0.075 0.000 1.865 120 A HA -0.237 4.083 4.320 0.001 0.000 0.217 120 A C 2.102 179.654 177.584 -0.053 0.000 1.191 120 A CA 2.064 54.123 52.037 0.036 0.000 0.623 120 A CB -0.749 18.300 19.000 0.081 0.000 0.826 120 A HN 0.409 nan 8.150 nan 0.000 0.444 121 N N -1.044 117.566 118.700 -0.149 0.000 2.149 121 N HA -0.109 4.632 4.740 0.001 0.000 0.188 121 N C 1.240 176.501 175.510 -0.415 0.000 1.019 121 N CA 1.429 54.302 53.050 -0.294 0.000 0.857 121 N CB -0.461 37.775 38.487 -0.418 0.000 0.997 121 N HN 0.516 nan 8.380 nan 0.000 0.426 122 F N 0.005 119.767 119.950 -0.314 0.000 2.619 122 F HA 0.087 4.614 4.527 0.001 0.000 0.293 122 F C 2.363 177.887 175.800 -0.461 0.000 1.119 122 F CA 0.449 58.117 58.000 -0.554 0.000 1.445 122 F CB 0.025 38.366 39.000 -1.099 0.000 1.119 122 F HN 0.022 nan 8.300 nan 0.000 0.573 123 S N -1.174 114.490 115.700 -0.061 0.000 2.506 123 S HA 0.273 4.743 4.470 0.001 0.000 0.219 123 S C 0.601 175.272 174.600 0.118 0.000 1.031 123 S CA -0.152 58.097 58.200 0.082 0.000 0.911 123 S CB -0.305 62.973 63.200 0.130 0.000 0.812 123 S HN 0.072 nan 8.310 nan 0.000 0.497 124 L N 0.000 121.274 121.223 0.085 0.000 2.949 124 L HA 0.000 4.341 4.340 0.001 0.000 0.249 124 L CA 0.000 54.900 54.840 0.101 0.000 0.813 124 L CB 0.000 42.120 42.059 0.102 0.000 0.961 124 L HN 0.000 nan 8.230 nan 0.000 0.502