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 2uxd_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 0.000 176.215 176.300 -0.142 0.000 1.140 1 M CA 0.000 55.254 55.300 -0.077 0.000 0.988 1 M CB 0.000 32.559 32.600 -0.069 0.000 1.302 2 R N 1.246 121.587 120.500 -0.265 0.000 2.589 2 R HA 0.667 5.007 4.340 0.000 0.000 0.293 2 R C -0.810 175.059 176.300 -0.720 0.000 0.963 2 R CA -1.009 54.821 56.100 -0.451 0.000 0.905 2 R CB 2.230 32.232 30.300 -0.497 0.000 1.144 2 R HN 0.585 nan 8.270 nan 0.000 0.459 3 R N 2.343 122.543 120.500 -0.501 0.000 2.267 3 R HA 0.234 4.574 4.340 0.000 0.000 0.319 3 R C -0.800 175.279 176.300 -0.368 0.000 1.067 3 R CA 0.093 55.979 56.100 -0.357 0.000 0.936 3 R CB 0.377 30.593 30.300 -0.140 0.000 1.006 3 R HN 0.437 nan 8.270 nan 0.000 0.452 4 Y N 0.316 120.610 120.300 -0.010 0.000 2.693 4 Y HA 0.415 4.965 4.550 -0.000 0.000 0.331 4 Y C 0.074 175.951 175.900 -0.038 0.000 1.092 4 Y CA -1.408 56.687 58.100 -0.009 0.000 1.131 4 Y CB 1.581 40.031 38.460 -0.016 0.000 1.318 4 Y HN 0.412 nan 8.280 nan 0.000 0.510 5 E N 0.046 120.344 120.200 0.164 0.000 2.272 5 E HA 0.585 4.935 4.350 0.000 0.000 0.269 5 E C -1.554 175.032 176.600 -0.023 0.000 0.877 5 E CA -0.717 55.673 56.400 -0.017 0.000 0.755 5 E CB 2.594 32.375 29.700 0.135 0.000 1.192 5 E HN 0.314 nan 8.360 nan 0.000 0.422 6 V N 2.701 122.542 119.914 -0.121 0.000 2.446 6 V HA 0.146 4.266 4.120 0.000 0.000 0.257 6 V C -0.000 176.055 176.094 -0.064 0.000 1.036 6 V CA -0.924 61.358 62.300 -0.029 0.000 1.196 6 V CB -0.301 31.567 31.823 0.075 0.000 1.446 6 V HN 0.621 nan 8.190 nan 0.000 0.558 7 N N 3.056 121.755 118.700 -0.001 0.000 2.219 7 N HA 0.119 4.859 4.740 0.000 0.000 0.263 7 N C -0.555 174.910 175.510 -0.075 0.000 1.269 7 N CA 0.860 53.932 53.050 0.038 0.000 0.831 7 N CB 1.116 39.676 38.487 0.121 0.000 1.059 7 N HN 0.486 nan 8.380 nan 0.000 0.475 8 I N 2.153 122.631 120.570 -0.152 0.000 2.529 8 I HA 0.120 4.290 4.170 0.000 0.000 0.284 8 I C -0.697 175.250 176.117 -0.283 0.000 1.088 8 I CA -0.683 60.508 61.300 -0.181 0.000 1.062 8 I CB 1.972 39.892 38.000 -0.134 0.000 1.218 8 I HN 0.038 nan 8.210 nan 0.000 0.442 9 V N 6.999 126.689 119.914 -0.373 0.000 2.328 9 V HA 0.418 4.538 4.120 0.000 0.000 0.278 9 V C -0.081 175.891 176.094 -0.204 0.000 1.021 9 V CA -0.491 61.508 62.300 -0.503 0.000 0.838 9 V CB 1.211 32.538 31.823 -0.827 0.000 0.999 9 V HN 0.472 nan 8.190 nan 0.000 0.447 10 L N 2.362 123.549 121.223 -0.060 0.000 2.271 10 L HA 0.692 5.032 4.340 0.000 0.000 0.265 10 L C 0.308 177.208 176.870 0.049 0.000 1.013 10 L CA -1.078 53.766 54.840 0.008 0.000 0.820 10 L CB 0.507 42.592 42.059 0.042 0.000 1.352 10 L HN 0.285 nan 8.230 nan 0.000 0.443 11 N N 2.249 120.960 118.700 0.017 0.000 2.256 11 N HA -0.041 4.699 4.740 0.000 0.000 0.277 11 N C -1.616 173.898 175.510 0.006 0.000 1.362 11 N CA -0.395 52.658 53.050 0.006 0.000 0.861 11 N CB 0.734 39.212 38.487 -0.015 0.000 1.136 11 N HN 0.584 nan 8.380 nan 0.000 0.492 12 P HA -0.084 nan 4.420 nan 0.000 0.216 12 P C -0.043 177.238 177.300 -0.031 0.000 1.153 12 P CA 0.950 64.073 63.100 0.037 0.000 0.844 12 P CB 0.271 32.016 31.700 0.074 0.000 0.787 13 N N 0.782 119.467 118.700 -0.025 0.000 3.115 13 N HA 0.134 4.874 4.740 0.000 0.000 0.305 13 N C -0.043 175.434 175.510 -0.055 0.000 1.305 13 N CA 0.294 53.323 53.050 -0.034 0.000 1.154 13 N CB -0.483 37.992 38.487 -0.019 0.000 1.454 13 N HN 0.299 nan 8.380 nan 0.000 0.551 14 L N 0.802 121.968 121.223 -0.095 0.000 2.346 14 L HA 0.289 4.629 4.340 0.000 0.000 0.274 14 L C -0.308 176.487 176.870 -0.125 0.000 1.007 14 L CA -1.018 53.757 54.840 -0.107 0.000 0.818 14 L CB 1.636 43.616 42.059 -0.133 0.000 1.284 14 L HN 0.177 nan 8.230 nan 0.000 0.424 15 D N 1.288 121.636 120.400 -0.087 0.000 2.387 15 D HA 0.127 4.767 4.640 0.000 0.000 0.251 15 D C 0.200 176.454 176.300 -0.078 0.000 1.141 15 D CA -0.505 53.451 54.000 -0.072 0.000 0.987 15 D CB 0.757 41.530 40.800 -0.045 0.000 1.116 15 D HN 0.289 nan 8.370 nan 0.000 0.491 16 Q N -0.124 119.641 119.800 -0.057 0.000 2.515 16 Q HA 0.034 4.374 4.340 0.000 0.000 0.212 16 Q C 1.498 177.483 176.000 -0.025 0.000 0.970 16 Q CA 0.624 56.402 55.803 -0.042 0.000 0.941 16 Q CB -0.083 28.642 28.738 -0.022 0.000 0.998 16 Q HN 0.458 nan 8.270 nan 0.000 0.518 17 S N 0.201 115.885 115.700 -0.026 0.000 2.348 17 S HA -0.108 4.362 4.470 0.000 0.000 0.219 17 S C 1.614 176.204 174.600 -0.015 0.000 1.033 17 S CA 0.997 59.187 58.200 -0.016 0.000 0.974 17 S CB -0.028 63.162 63.200 -0.016 0.000 0.868 17 S HN 0.440 nan 8.310 nan 0.000 0.459 18 Q N 0.362 120.148 119.800 -0.023 0.000 2.376 18 Q HA 0.271 4.611 4.340 0.000 0.000 0.206 18 Q C 2.147 178.134 176.000 -0.021 0.000 0.921 18 Q CA 0.029 55.821 55.803 -0.019 0.000 0.911 18 Q CB -0.147 28.578 28.738 -0.022 0.000 1.032 18 Q HN 0.415 nan 8.270 nan 0.000 0.510 19 L N 0.837 122.034 121.223 -0.043 0.000 1.990 19 L HA -0.236 4.104 4.340 0.000 0.000 0.213 19 L C 2.218 179.091 176.870 0.006 0.000 1.072 19 L CA 1.776 56.585 54.840 -0.051 0.000 0.755 19 L CB -0.306 41.685 42.059 -0.113 0.000 0.889 19 L HN 0.207 nan 8.230 nan 0.000 0.432 20 A N -0.752 122.075 122.820 0.010 0.000 2.066 20 A HA -0.158 4.162 4.320 0.000 0.000 0.218 20 A C 2.043 179.643 177.584 0.027 0.000 1.157 20 A CA 1.360 53.416 52.037 0.031 0.000 0.670 20 A CB -0.644 18.371 19.000 0.025 0.000 0.804 20 A HN 0.504 nan 8.150 nan 0.000 0.453 21 L N -0.878 120.354 121.223 0.014 0.000 2.395 21 L HA 0.037 4.377 4.340 0.000 0.000 0.218 21 L C 1.640 178.521 176.870 0.019 0.000 1.130 21 L CA 1.595 56.443 54.840 0.012 0.000 0.826 21 L CB -0.197 41.864 42.059 0.003 0.000 0.941 21 L HN 0.297 nan 8.230 nan 0.000 0.451 22 E N -0.540 119.676 120.200 0.027 0.000 2.389 22 E HA 0.010 4.360 4.350 0.000 0.000 0.199 22 E C 1.513 178.151 176.600 0.062 0.000 0.978 22 E CA 0.215 56.637 56.400 0.037 0.000 0.912 22 E CB 0.217 29.936 29.700 0.033 0.000 0.907 22 E HN 0.523 nan 8.360 nan 0.000 0.494 23 K N 1.073 121.517 120.400 0.074 0.000 2.487 23 K HA -0.066 4.254 4.320 0.000 0.000 0.192 23 K C 1.640 178.285 176.600 0.076 0.000 1.027 23 K CA 0.620 56.971 56.287 0.107 0.000 1.054 23 K CB 0.309 32.886 32.500 0.128 0.000 0.824 23 K HN 0.056 nan 8.250 nan 0.000 0.510 24 E N 0.646 120.875 120.200 0.048 0.000 2.201 24 E HA 0.003 4.353 4.350 0.000 0.000 0.193 24 E C 1.619 178.230 176.600 0.019 0.000 0.957 24 E CA 0.411 56.827 56.400 0.027 0.000 0.858 24 E CB -0.295 29.415 29.700 0.017 0.000 0.816 24 E HN 0.134 nan 8.360 nan 0.000 0.475 25 I N 0.928 121.513 120.570 0.026 0.000 2.252 25 I HA -0.155 4.015 4.170 0.000 0.000 0.245 25 I C 2.407 178.543 176.117 0.031 0.000 1.102 25 I CA 0.975 62.287 61.300 0.021 0.000 1.385 25 I CB -0.300 37.715 38.000 0.025 0.000 1.064 25 I HN 0.103 nan 8.210 nan 0.000 0.414 26 I N 0.557 121.161 120.570 0.057 0.000 2.127 26 I HA -0.319 3.851 4.170 0.000 0.000 0.241 26 I C 2.734 178.875 176.117 0.040 0.000 1.075 26 I CA 1.427 62.778 61.300 0.084 0.000 1.334 26 I CB -0.422 37.675 38.000 0.161 0.000 1.040 26 I HN 0.349 nan 8.210 nan 0.000 0.405 27 Q N 0.096 119.904 119.800 0.012 0.000 2.170 27 Q HA -0.217 4.123 4.340 0.000 0.000 0.203 27 Q C 2.152 178.130 176.000 -0.038 0.000 0.976 27 Q CA 1.254 57.031 55.803 -0.044 0.000 0.858 27 Q CB -0.484 28.230 28.738 -0.040 0.000 0.907 27 Q HN 0.515 nan 8.270 nan 0.000 0.433 28 R N 0.495 120.981 120.500 -0.023 0.000 2.082 28 R HA -0.136 4.204 4.340 0.000 0.000 0.228 28 R C 2.201 178.467 176.300 -0.057 0.000 1.140 28 R CA 1.517 57.593 56.100 -0.039 0.000 0.920 28 R CB -0.340 29.941 30.300 -0.032 0.000 0.828 28 R HN 0.192 nan 8.270 nan 0.000 0.430 29 A N 1.512 124.312 122.820 -0.034 0.000 1.892 29 A HA -0.200 4.120 4.320 0.000 0.000 0.218 29 A C 2.367 179.966 177.584 0.024 0.000 1.188 29 A CA 1.694 53.711 52.037 -0.032 0.000 0.631 29 A CB -0.869 18.174 19.000 0.073 0.000 0.822 29 A HN 0.435 nan 8.150 nan 0.000 0.447 30 L N -0.758 120.492 121.223 0.045 0.000 1.991 30 L HA -0.287 4.053 4.340 0.000 0.000 0.221 30 L C 2.472 179.357 176.870 0.025 0.000 1.079 30 L CA 2.228 57.094 54.840 0.042 0.000 0.778 30 L CB -0.574 41.457 42.059 -0.047 0.000 0.893 30 L HN 0.530 nan 8.230 nan 0.000 0.437 31 E N -0.984 119.199 120.200 -0.028 0.000 2.502 31 E HA -0.110 4.240 4.350 0.000 0.000 0.194 31 E C 1.454 178.019 176.600 -0.058 0.000 1.062 31 E CA -0.024 56.355 56.400 -0.036 0.000 0.867 31 E CB -0.078 29.592 29.700 -0.050 0.000 0.888 31 E HN 0.394 nan 8.360 nan 0.000 0.510 32 N N -0.104 118.524 118.700 -0.119 0.000 2.463 32 N HA -0.079 4.661 4.740 0.000 0.000 0.181 32 N C 0.655 175.979 175.510 -0.310 0.000 1.078 32 N CA 0.810 53.713 53.050 -0.246 0.000 0.902 32 N CB 0.275 38.536 38.487 -0.376 0.000 0.970 32 N HN 0.297 nan 8.380 nan 0.000 0.451 33 Y N -1.566 118.730 120.300 -0.007 0.000 2.535 33 Y HA 0.316 4.866 4.550 -0.000 0.000 0.264 33 Y C 1.694 177.595 175.900 0.002 0.000 1.087 33 Y CA 0.302 58.402 58.100 -0.000 0.000 1.285 33 Y CB 1.105 39.567 38.460 0.003 0.000 1.200 33 Y HN 0.126 nan 8.280 nan 0.000 0.514 34 G N -0.090 108.787 108.800 0.129 0.000 2.370 34 G HA2 -0.064 3.896 3.960 0.000 0.000 0.174 34 G HA3 -0.064 3.896 3.960 0.000 0.000 0.174 34 G C 0.086 175.015 174.900 0.049 0.000 1.002 34 G CA -0.437 44.706 45.100 0.073 0.000 0.730 34 G HN 0.396 nan 8.290 nan 0.000 0.497 35 A N 0.469 123.323 122.820 0.058 0.000 2.531 35 A HA 0.607 4.927 4.320 0.000 0.000 0.236 35 A C 0.616 178.184 177.584 -0.026 0.000 1.062 35 A CA 0.755 52.805 52.037 0.020 0.000 0.760 35 A CB 0.228 19.236 19.000 0.014 0.000 0.995 35 A HN 0.557 nan 8.150 nan 0.000 0.501 36 R N 2.844 123.317 120.500 -0.044 0.000 2.451 36 R HA 0.460 4.800 4.340 0.000 0.000 0.307 36 R C -0.619 175.630 176.300 -0.085 0.000 0.965 36 R CA -0.613 55.451 56.100 -0.060 0.000 0.865 36 R CB 1.118 31.391 30.300 -0.045 0.000 1.174 36 R HN 0.642 nan 8.270 nan 0.000 0.455 37 V N 3.009 122.858 119.914 -0.108 0.000 3.378 37 V HA -0.113 4.007 4.120 0.000 0.000 0.289 37 V C 0.660 176.703 176.094 -0.085 0.000 1.269 37 V CA 0.822 63.044 62.300 -0.129 0.000 1.372 37 V CB 0.153 31.907 31.823 -0.114 0.000 1.017 37 V HN 0.897 nan 8.190 nan 0.000 0.518 38 E N -0.660 119.495 120.200 -0.075 0.000 2.271 38 E HA 0.197 4.547 4.350 0.000 0.000 0.262 38 E C -1.234 175.368 176.600 0.004 0.000 1.352 38 E CA -1.228 55.155 56.400 -0.029 0.000 0.906 38 E CB 0.555 30.236 29.700 -0.033 0.000 1.492 38 E HN 0.547 nan 8.360 nan 0.000 0.429 39 K N 1.691 122.129 120.400 0.063 0.000 2.359 39 K HA -0.038 4.282 4.320 0.000 0.000 0.256 39 K C -1.135 175.581 176.600 0.193 0.000 1.194 39 K CA 0.545 56.931 56.287 0.165 0.000 1.234 39 K CB -0.569 32.085 32.500 0.256 0.000 0.776 39 K HN 0.327 nan 8.250 nan 0.000 0.504 40 V N 4.079 124.132 119.914 0.232 0.000 2.604 40 V HA 0.528 4.648 4.120 0.000 0.000 0.305 40 V C -1.119 175.198 176.094 0.372 0.000 1.043 40 V CA -0.512 61.969 62.300 0.301 0.000 0.888 40 V CB 1.628 33.624 31.823 0.289 0.000 0.995 40 V HN 0.871 nan 8.190 nan 0.000 0.429 41 E N 4.325 124.814 120.200 0.482 0.000 2.246 41 E HA 0.367 4.717 4.350 0.000 0.000 0.266 41 E C -1.113 175.594 176.600 0.178 0.000 0.880 41 E CA -0.372 56.211 56.400 0.304 0.000 0.762 41 E CB 2.448 32.309 29.700 0.267 0.000 1.180 41 E HN 0.785 nan 8.360 nan 0.000 0.416 42 E N 5.003 125.249 120.200 0.075 0.000 2.989 42 E HA 0.058 4.408 4.350 0.000 0.000 0.224 42 E C 0.913 177.446 176.600 -0.111 0.000 1.175 42 E CA -0.156 56.224 56.400 -0.034 0.000 1.300 42 E CB 0.252 29.961 29.700 0.014 0.000 1.422 42 E HN 0.506 nan 8.360 nan 0.000 0.439 43 L N 1.357 122.521 121.223 -0.097 0.000 2.054 43 L HA -0.217 4.123 4.340 0.000 0.000 0.220 43 L C 1.066 177.822 176.870 -0.189 0.000 1.081 43 L CA 3.022 57.785 54.840 -0.128 0.000 0.780 43 L CB -1.315 40.655 42.059 -0.149 0.000 0.893 43 L HN 0.691 nan 8.230 nan 0.000 0.438 44 G N -2.173 106.389 108.800 -0.396 0.000 2.500 44 G HA2 -0.212 3.748 3.960 0.000 0.000 0.209 44 G HA3 -0.212 3.748 3.960 0.000 0.000 0.209 44 G C -0.393 174.420 174.900 -0.145 0.000 1.283 44 G CA -0.240 44.540 45.100 -0.532 0.000 0.960 44 G HN 0.293 nan 8.290 nan 0.000 0.528 45 L N 0.523 121.885 121.223 0.232 0.000 2.573 45 L HA 0.350 4.690 4.340 0.000 0.000 0.290 45 L C 1.199 178.098 176.870 0.049 0.000 1.247 45 L CA 0.596 55.571 54.840 0.225 0.000 0.876 45 L CB 0.027 42.204 42.059 0.197 0.000 1.123 45 L HN 0.630 nan 8.230 nan 0.000 0.505 46 R N 2.223 122.748 120.500 0.042 0.000 2.604 46 R HA 0.252 4.592 4.340 0.000 0.000 0.261 46 R C -1.217 175.079 176.300 -0.008 0.000 1.080 46 R CA -1.034 55.025 56.100 -0.068 0.000 0.917 46 R CB 1.942 32.058 30.300 -0.307 0.000 1.252 46 R HN 0.572 nan 8.270 nan 0.000 0.456 47 R N 3.962 124.446 120.500 -0.027 0.000 2.309 47 R HA 0.207 4.547 4.340 0.000 0.000 0.331 47 R C 0.258 176.557 176.300 -0.001 0.000 1.116 47 R CA -0.259 55.839 56.100 -0.003 0.000 0.970 47 R CB -0.148 30.149 30.300 -0.005 0.000 1.024 47 R HN 0.426 nan 8.270 nan 0.000 0.472 48 L N 1.819 123.055 121.223 0.021 0.000 2.483 48 L HA -0.064 4.276 4.340 0.000 0.000 0.277 48 L C 1.741 178.626 176.870 0.026 0.000 1.248 48 L CA 0.320 55.170 54.840 0.017 0.000 0.825 48 L CB 0.225 42.239 42.059 -0.076 0.000 1.096 48 L HN 0.707 nan 8.230 nan 0.000 0.512 49 A N 1.444 124.323 122.820 0.097 0.000 2.016 49 A HA -0.015 4.305 4.320 0.000 0.000 0.217 49 A C 0.195 177.933 177.584 0.256 0.000 1.162 49 A CA 1.011 53.158 52.037 0.184 0.000 0.662 49 A CB -0.191 18.963 19.000 0.257 0.000 0.812 49 A HN 0.672 nan 8.150 nan 0.000 0.450 50 Y N -2.977 117.348 120.300 0.041 0.000 2.504 50 Y HA 0.646 5.196 4.550 0.000 0.000 0.344 50 Y C -3.222 172.700 175.900 0.037 0.000 1.023 50 Y CA -4.402 53.717 58.100 0.033 0.000 1.020 50 Y CB 0.211 38.687 38.460 0.027 0.000 1.282 50 Y HN -0.128 nan 8.280 nan 0.000 0.454 51 P HA 0.124 nan 4.420 nan 0.000 0.260 51 P C -0.555 176.667 177.300 -0.129 0.000 1.185 51 P CA 0.862 63.926 63.100 -0.060 0.000 0.763 51 P CB 0.877 32.589 31.700 0.020 0.000 0.776 52 I N 1.958 122.419 120.570 -0.181 0.000 2.474 52 I HA 0.364 4.534 4.170 0.000 0.000 0.294 52 I C 0.767 176.842 176.117 -0.070 0.000 1.005 52 I CA -0.994 60.209 61.300 -0.161 0.000 1.113 52 I CB 1.811 39.659 38.000 -0.253 0.000 1.289 52 I HN 0.442 nan 8.210 nan 0.000 0.436 53 A N 5.263 128.063 122.820 -0.033 0.000 2.826 53 A HA -0.257 4.063 4.320 0.000 0.000 0.274 53 A C 1.265 178.842 177.584 -0.012 0.000 1.443 53 A CA 1.482 53.509 52.037 -0.017 0.000 0.833 53 A CB -1.295 17.691 19.000 -0.024 0.000 1.023 53 A HN 0.894 nan 8.150 nan 0.000 0.600 54 K N -2.293 118.102 120.400 -0.008 0.000 3.459 54 K HA -0.182 4.138 4.320 0.000 0.000 0.291 54 K C -0.094 176.502 176.600 -0.007 0.000 0.863 54 K CA 1.653 57.939 56.287 -0.001 0.000 1.269 54 K CB -1.728 30.773 32.500 0.001 0.000 1.300 54 K HN 0.968 nan 8.250 nan 0.000 0.507 55 D N 2.234 122.625 120.400 -0.016 0.000 2.210 55 D HA 0.183 4.823 4.640 0.000 0.000 0.249 55 D C -2.092 174.192 176.300 -0.026 0.000 1.078 55 D CA -1.575 52.416 54.000 -0.015 0.000 0.875 55 D CB 1.469 42.263 40.800 -0.009 0.000 1.175 55 D HN -0.058 nan 8.370 nan 0.000 0.440 56 P HA 0.128 nan 4.420 nan 0.000 0.228 56 P C -0.581 176.718 177.300 -0.003 0.000 1.764 56 P CA 0.054 63.145 63.100 -0.016 0.000 0.929 56 P CB 0.298 31.998 31.700 0.000 0.000 1.675 57 Q N -0.446 119.358 119.800 0.005 0.000 2.594 57 Q HA 0.586 4.926 4.340 0.000 0.000 0.278 57 Q C -1.777 174.272 176.000 0.082 0.000 0.961 57 Q CA -0.744 55.086 55.803 0.045 0.000 0.844 57 Q CB 1.815 30.580 28.738 0.046 0.000 1.475 57 Q HN 0.203 nan 8.270 nan 0.000 0.389 58 G N 0.854 109.759 108.800 0.175 0.000 2.696 58 G HA2 0.471 4.431 3.960 0.000 0.000 0.295 58 G HA3 0.471 4.431 3.960 0.000 0.000 0.295 58 G C -2.520 172.618 174.900 0.396 0.000 1.398 58 G CA -0.401 44.844 45.100 0.241 0.000 0.920 58 G HN 0.417 nan 8.290 nan 0.000 0.492 59 Y N 1.682 122.081 120.300 0.166 0.000 2.385 59 Y HA 0.649 5.199 4.550 0.000 0.000 0.341 59 Y C -0.890 175.128 175.900 0.197 0.000 0.965 59 Y CA -1.452 56.758 58.100 0.183 0.000 1.180 59 Y CB 0.492 38.996 38.460 0.074 0.000 1.139 59 Y HN 0.306 nan 8.280 nan 0.000 0.502 60 F N 6.088 125.881 119.950 -0.262 0.000 2.396 60 F HA 0.416 4.943 4.527 0.000 0.000 0.343 60 F C -0.403 175.219 175.800 -0.296 0.000 1.104 60 F CA -0.831 57.046 58.000 -0.204 0.000 1.161 60 F CB 0.855 39.773 39.000 -0.137 0.000 1.146 60 F HN 0.324 nan 8.300 nan 0.000 0.522 61 L N 3.841 125.001 121.223 -0.104 0.000 2.462 61 L HA 0.222 4.562 4.340 0.000 0.000 0.255 61 L C -1.219 175.448 176.870 -0.339 0.000 1.076 61 L CA -0.483 54.204 54.840 -0.254 0.000 0.920 61 L CB 0.736 42.612 42.059 -0.306 0.000 1.214 61 L HN 0.645 nan 8.230 nan 0.000 0.472 62 W N 3.148 124.260 121.300 -0.315 0.000 2.316 62 W HA 0.464 5.124 4.660 0.000 0.000 0.311 62 W C -0.835 175.570 176.519 -0.189 0.000 1.217 62 W CA 0.134 57.355 57.345 -0.207 0.000 1.199 62 W CB 0.730 30.166 29.460 -0.040 0.000 1.202 62 W HN 0.236 nan 8.180 nan 0.000 0.528 63 Y N 1.509 121.320 120.300 -0.815 0.000 3.310 63 Y HA 0.429 4.979 4.550 0.000 0.000 0.309 63 Y C 0.007 175.130 175.900 -1.296 0.000 1.629 63 Y CA -1.176 56.457 58.100 -0.778 0.000 0.862 63 Y CB 0.304 38.542 38.460 -0.370 0.000 1.296 63 Y HN 0.376 nan 8.280 nan 0.000 0.737 64 Q N 0.846 120.386 119.800 -0.433 0.000 4.242 64 Q HA 0.297 4.637 4.340 0.000 0.000 0.107 64 Q C -1.364 174.543 176.000 -0.156 0.000 0.810 64 Q CA -0.139 55.458 55.803 -0.344 0.000 0.895 64 Q CB -0.436 28.085 28.738 -0.362 0.000 1.499 64 Q HN 0.516 nan 8.270 nan 0.000 0.489 65 V N -0.784 119.067 119.914 -0.104 0.000 4.224 65 V HA 0.503 4.623 4.120 0.000 0.000 0.263 65 V C 0.258 176.311 176.094 -0.069 0.000 0.901 65 V CA 0.904 63.158 62.300 -0.078 0.000 0.760 65 V CB 1.022 32.821 31.823 -0.039 0.000 1.135 65 V HN 0.646 nan 8.190 nan 0.000 0.360 66 E N -0.095 120.066 120.200 -0.066 0.000 2.595 66 E HA 0.264 4.614 4.350 0.000 0.000 0.377 66 E C -0.662 175.887 176.600 -0.085 0.000 1.055 66 E CA -0.242 56.080 56.400 -0.131 0.000 0.722 66 E CB 0.366 29.999 29.700 -0.112 0.000 1.481 66 E HN 0.864 nan 8.360 nan 0.000 0.392 67 M N -0.731 118.850 119.600 -0.032 0.000 2.705 67 M HA 0.769 5.249 4.480 0.000 0.000 0.272 67 M C -2.473 173.856 176.300 0.049 0.000 1.172 67 M CA -2.126 53.202 55.300 0.045 0.000 0.901 67 M CB 0.741 33.420 32.600 0.131 0.000 1.516 67 M HN -0.122 nan 8.290 nan 0.000 0.530 68 P HA 0.196 nan 4.420 nan 0.000 0.281 68 P C -0.776 176.604 177.300 0.133 0.000 1.252 68 P CA -0.144 63.000 63.100 0.074 0.000 0.778 68 P CB 0.914 32.649 31.700 0.059 0.000 0.895 69 E N 2.645 122.928 120.200 0.138 0.000 2.026 69 E HA -0.278 4.072 4.350 0.000 0.000 0.206 69 E C 1.179 177.828 176.600 0.081 0.000 1.028 69 E CA 1.852 58.361 56.400 0.181 0.000 0.845 69 E CB -1.209 28.570 29.700 0.132 0.000 0.772 69 E HN 0.557 nan 8.360 nan 0.000 0.462 70 D N 0.460 120.887 120.400 0.045 0.000 2.429 70 D HA -0.186 4.454 4.640 0.000 0.000 0.237 70 D C 0.953 177.245 176.300 -0.013 0.000 1.045 70 D CA 0.560 54.567 54.000 0.011 0.000 0.974 70 D CB 0.035 40.843 40.800 0.013 0.000 0.871 70 D HN 0.148 nan 8.370 nan 0.000 0.525 71 R N -0.127 120.364 120.500 -0.015 0.000 2.276 71 R HA 0.110 4.450 4.340 0.000 0.000 0.195 71 R C 2.514 178.706 176.300 -0.179 0.000 0.908 71 R CA 0.252 56.306 56.100 -0.077 0.000 1.083 71 R CB -0.676 29.628 30.300 0.006 0.000 1.182 71 R HN 0.090 nan 8.270 nan 0.000 0.608 72 V N 3.021 122.871 119.914 -0.107 0.000 2.243 72 V HA -0.401 3.719 4.120 0.000 0.000 0.258 72 V C 1.809 177.762 176.094 -0.235 0.000 1.073 72 V CA 2.583 64.772 62.300 -0.185 0.000 1.069 72 V CB -1.015 30.627 31.823 -0.303 0.000 0.681 72 V HN 0.276 nan 8.190 nan 0.000 0.457 73 N N -0.168 118.411 118.700 -0.202 0.000 2.192 73 N HA -0.182 4.558 4.740 0.000 0.000 0.188 73 N C 1.549 176.926 175.510 -0.220 0.000 1.013 73 N CA 1.656 54.598 53.050 -0.179 0.000 0.863 73 N CB -0.380 38.029 38.487 -0.129 0.000 0.990 73 N HN 0.594 nan 8.380 nan 0.000 0.430 74 D N -0.148 120.054 120.400 -0.329 0.000 2.149 74 D HA -0.075 4.565 4.640 0.000 0.000 0.201 74 D C 1.809 177.699 176.300 -0.683 0.000 0.972 74 D CA 0.328 54.032 54.000 -0.492 0.000 0.835 74 D CB -0.133 40.260 40.800 -0.678 0.000 0.966 74 D HN 0.173 nan 8.370 nan 0.000 0.476 75 L N 0.772 121.570 121.223 -0.709 0.000 2.450 75 L HA -0.078 4.262 4.340 0.000 0.000 0.224 75 L C 1.644 178.439 176.870 -0.125 0.000 1.149 75 L CA 1.040 55.657 54.840 -0.372 0.000 0.816 75 L CB -0.432 41.529 42.059 -0.162 0.000 0.932 75 L HN -0.138 nan 8.230 nan 0.000 0.449 76 A N -0.641 122.086 122.820 -0.155 0.000 2.035 76 A HA 0.018 4.338 4.320 0.000 0.000 0.208 76 A C 2.237 179.791 177.584 -0.050 0.000 1.206 76 A CA -0.071 51.917 52.037 -0.081 0.000 0.773 76 A CB -0.117 18.825 19.000 -0.097 0.000 0.878 76 A HN 0.307 nan 8.150 nan 0.000 0.469 77 R N 0.026 120.485 120.500 -0.069 0.000 2.096 77 R HA -0.182 4.158 4.340 0.000 0.000 0.229 77 R C 2.080 178.393 176.300 0.021 0.000 1.134 77 R CA 1.840 57.924 56.100 -0.026 0.000 0.917 77 R CB -0.432 29.852 30.300 -0.027 0.000 0.832 77 R HN 0.670 nan 8.270 nan 0.000 0.430 78 E N 0.752 120.995 120.200 0.073 0.000 2.472 78 E HA -0.111 4.239 4.350 0.000 0.000 0.200 78 E C 1.654 178.308 176.600 0.090 0.000 1.046 78 E CA 0.296 56.762 56.400 0.110 0.000 0.871 78 E CB 0.075 29.898 29.700 0.205 0.000 0.806 78 E HN 0.274 nan 8.360 nan 0.000 0.533 79 L N -0.145 121.121 121.223 0.073 0.000 2.558 79 L HA 0.099 4.439 4.340 0.000 0.000 0.225 79 L C 1.949 178.838 176.870 0.031 0.000 1.128 79 L CA 0.263 55.138 54.840 0.059 0.000 0.868 79 L CB 0.123 42.215 42.059 0.056 0.000 1.006 79 L HN 0.048 nan 8.230 nan 0.000 0.454 80 R N -0.970 119.543 120.500 0.021 0.000 2.279 80 R HA 0.182 4.522 4.340 0.000 0.000 0.195 80 R C 1.892 178.198 176.300 0.011 0.000 0.905 80 R CA 0.182 56.287 56.100 0.008 0.000 1.044 80 R CB 0.243 30.542 30.300 -0.001 0.000 1.056 80 R HN 0.261 nan 8.270 nan 0.000 0.535 81 I N 1.169 121.750 120.570 0.018 0.000 2.800 81 I HA -0.184 3.986 4.170 0.000 0.000 0.266 81 I C 0.838 176.963 176.117 0.014 0.000 1.249 81 I CA 0.859 62.169 61.300 0.016 0.000 1.458 81 I CB -0.321 37.692 38.000 0.022 0.000 1.093 81 I HN 0.004 nan 8.210 nan 0.000 0.466 82 R N 1.288 121.798 120.500 0.015 0.000 2.679 82 R HA 0.027 4.367 4.340 0.000 0.000 0.269 82 R C 0.461 176.764 176.300 0.006 0.000 1.076 82 R CA 0.133 56.241 56.100 0.013 0.000 1.160 82 R CB 0.469 30.779 30.300 0.017 0.000 1.054 82 R HN 0.037 nan 8.270 nan 0.000 0.507 83 D N -0.017 120.385 120.400 0.004 0.000 2.338 83 D HA 0.017 4.657 4.640 0.000 0.000 0.208 83 D C 0.927 177.225 176.300 -0.003 0.000 0.997 83 D CA 0.638 54.637 54.000 -0.000 0.000 0.880 83 D CB 0.242 41.041 40.800 -0.001 0.000 0.980 83 D HN 0.382 nan 8.370 nan 0.000 0.509 84 N N 0.161 118.860 118.700 -0.002 0.000 2.446 84 N HA -0.009 4.731 4.740 0.000 0.000 0.179 84 N C 0.060 175.568 175.510 -0.004 0.000 1.054 84 N CA 0.161 53.209 53.050 -0.005 0.000 0.905 84 N CB 1.087 39.571 38.487 -0.005 0.000 0.973 84 N HN 0.001 nan 8.380 nan 0.000 0.448 85 V N 3.777 123.690 119.914 -0.002 0.000 2.370 85 V HA 0.087 4.207 4.120 0.000 0.000 0.257 85 V C 1.342 177.423 176.094 -0.021 0.000 1.064 85 V CA -0.053 62.242 62.300 -0.009 0.000 0.975 85 V CB 0.249 32.073 31.823 0.002 0.000 1.067 85 V HN 0.276 nan 8.190 nan 0.000 0.485 86 R N 3.505 123.982 120.500 -0.038 0.000 2.393 86 R HA 0.412 4.752 4.340 0.000 0.000 0.244 86 R C 0.285 176.551 176.300 -0.057 0.000 0.920 86 R CA -0.375 55.699 56.100 -0.043 0.000 1.076 86 R CB 0.618 30.892 30.300 -0.044 0.000 1.119 86 R HN 0.375 nan 8.270 nan 0.000 0.524 87 R N 0.693 121.149 120.500 -0.074 0.000 2.633 87 R HA 0.298 4.638 4.340 0.000 0.000 0.256 87 R C -1.934 174.317 176.300 -0.082 0.000 1.131 87 R CA -0.579 55.471 56.100 -0.082 0.000 0.994 87 R CB 2.627 32.848 30.300 -0.132 0.000 1.261 87 R HN -0.042 nan 8.270 nan 0.000 0.446 88 V N 3.687 123.568 119.914 -0.054 0.000 2.524 88 V HA 0.500 4.620 4.120 0.000 0.000 0.297 88 V C -0.355 175.718 176.094 -0.034 0.000 1.035 88 V CA -0.602 61.671 62.300 -0.045 0.000 0.867 88 V CB 2.000 33.806 31.823 -0.028 0.000 1.004 88 V HN 0.725 nan 8.190 nan 0.000 0.426 89 M N 6.116 125.700 119.600 -0.027 0.000 2.022 89 M HA 0.613 5.093 4.480 0.000 0.000 0.298 89 M C -1.703 174.596 176.300 -0.001 0.000 0.909 89 M CA -0.389 54.906 55.300 -0.008 0.000 0.914 89 M CB 1.383 33.993 32.600 0.017 0.000 1.486 89 M HN 0.441 nan 8.290 nan 0.000 0.415 90 V N 4.931 124.825 119.914 -0.032 0.000 2.407 90 V HA 0.620 4.740 4.120 0.000 0.000 0.278 90 V C -0.683 175.378 176.094 -0.055 0.000 1.037 90 V CA -0.623 61.646 62.300 -0.052 0.000 0.900 90 V CB 1.474 33.221 31.823 -0.127 0.000 0.983 90 V HN 0.632 nan 8.190 nan 0.000 0.459 91 V N 6.040 125.962 119.914 0.013 0.000 2.655 91 V HA 0.415 4.535 4.120 0.000 0.000 0.301 91 V C 0.015 176.196 176.094 0.146 0.000 1.082 91 V CA -0.942 61.385 62.300 0.046 0.000 0.899 91 V CB 1.892 33.760 31.823 0.075 0.000 1.014 91 V HN 0.940 nan 8.190 nan 0.000 0.429 92 K N 3.937 124.455 120.400 0.197 0.000 2.569 92 K HA 0.059 4.379 4.320 0.000 0.000 0.280 92 K C 0.377 177.106 176.600 0.214 0.000 0.984 92 K CA 0.340 56.842 56.287 0.358 0.000 1.064 92 K CB 0.170 32.854 32.500 0.307 0.000 0.866 92 K HN 0.689 nan 8.250 nan 0.000 0.492 93 S N 2.600 118.407 115.700 0.180 0.000 2.564 93 S HA 0.063 4.533 4.470 0.000 0.000 0.278 93 S C -0.141 174.521 174.600 0.104 0.000 1.333 93 S CA -0.419 57.862 58.200 0.136 0.000 1.048 93 S CB 0.645 63.907 63.200 0.104 0.000 0.900 93 S HN 0.401 nan 8.310 nan 0.000 0.505 94 Q N 1.572 121.437 119.800 0.107 0.000 2.269 94 Q HA 0.216 4.556 4.340 0.000 0.000 0.263 94 Q C -1.353 174.703 176.000 0.093 0.000 0.983 94 Q CA -0.749 55.106 55.803 0.088 0.000 0.777 94 Q CB 1.589 30.378 28.738 0.084 0.000 1.273 94 Q HN 0.494 nan 8.270 nan 0.000 0.440 95 E N 4.442 124.691 120.200 0.081 0.000 3.056 95 E HA -0.094 4.256 4.350 0.000 0.000 0.264 95 E C -2.089 174.575 176.600 0.106 0.000 0.899 95 E CA -0.029 56.421 56.400 0.084 0.000 0.966 95 E CB 0.021 29.765 29.700 0.074 0.000 0.913 95 E HN 0.261 nan 8.360 nan 0.000 0.522 96 P HA -0.093 nan 4.420 nan 0.000 0.259 96 P C -0.631 176.733 177.300 0.107 0.000 1.211 96 P CA 0.021 63.174 63.100 0.088 0.000 0.810 96 P CB -0.076 31.648 31.700 0.040 0.000 0.815 97 F N 5.888 125.848 119.950 0.015 0.000 2.439 97 F HA 0.187 4.714 4.527 0.000 0.000 0.356 97 F C 0.138 175.942 175.800 0.007 0.000 1.161 97 F CA -0.737 57.270 58.000 0.011 0.000 1.151 97 F CB -0.088 38.920 39.000 0.013 0.000 1.222 97 F HN 0.170 nan 8.300 nan 0.000 0.558 98 L N 5.271 126.180 121.223 -0.522 0.000 2.456 98 L HA 0.607 4.947 4.340 0.000 0.000 0.246 98 L C 0.191 176.571 176.870 -0.816 0.000 1.238 98 L CA -0.596 53.947 54.840 -0.494 0.000 0.826 98 L CB 0.180 42.074 42.059 -0.276 0.000 1.150 98 L HN 0.738 nan 8.230 nan 0.000 0.514 99 A N 0.702 123.260 122.820 -0.436 0.000 2.560 99 A HA 0.321 4.641 4.320 0.000 0.000 0.300 99 A C 0.037 177.525 177.584 -0.160 0.000 1.062 99 A CA -0.332 51.510 52.037 -0.325 0.000 0.767 99 A CB 0.950 19.793 19.000 -0.262 0.000 1.288 99 A HN 0.784 nan 8.150 nan 0.000 0.396 100 N N -0.882 117.752 118.700 -0.110 0.000 2.800 100 N HA -0.181 4.559 4.740 0.000 0.000 0.250 100 N C 0.384 175.852 175.510 -0.070 0.000 1.078 100 N CA 1.399 54.409 53.050 -0.068 0.000 0.804 100 N CB -0.949 37.508 38.487 -0.050 0.000 1.135 100 N HN 1.897 nan 8.380 nan 0.000 0.565 101 A N 0.000 122.765 122.820 -0.092 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 51.989 52.037 -0.079 0.000 0.836 101 A CB 0.000 18.940 19.000 -0.100 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486