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 2w9p_1_L DATA FIRST_RESID 4 DATA SEQUENCE GIVNVPNPNN TKFQELARFA IQDYNKKQNA HLEFVENLNV KEQVVAGIMY DATA SEQUENCE YITLAATDDA GKKKIYKAKI WVKEWEDFKK VVEFKLV 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 4 G C 0.000 174.909 174.900 0.014 0.000 0.946 4 G CA 0.000 45.104 45.100 0.006 0.000 0.502 5 I N 2.645 123.229 120.570 0.024 0.000 2.269 5 I HA 0.377 4.547 4.170 0.001 0.000 0.293 5 I C -0.100 176.034 176.117 0.029 0.000 1.106 5 I CA -0.367 60.964 61.300 0.051 0.000 1.248 5 I CB 1.171 39.210 38.000 0.066 0.000 1.444 5 I HN -0.047 nan 8.210 nan 0.000 0.497 6 V N 6.363 126.286 119.914 0.014 0.000 2.607 6 V HA 0.186 4.306 4.120 0.001 0.000 0.289 6 V C 0.543 176.638 176.094 0.002 0.000 1.053 6 V CA -0.564 61.739 62.300 0.004 0.000 0.996 6 V CB 1.546 33.367 31.823 -0.003 0.000 0.995 6 V HN 0.646 nan 8.190 nan 0.000 0.476 7 N N 2.589 121.289 118.700 0.000 0.000 2.515 7 N HA 0.329 5.070 4.740 0.001 0.000 0.279 7 N C -0.919 174.580 175.510 -0.018 0.000 1.164 7 N CA -0.228 52.816 53.050 -0.010 0.000 0.982 7 N CB 1.785 40.266 38.487 -0.009 0.000 1.170 7 N HN 0.369 nan 8.380 nan 0.000 0.474 8 V N 4.338 124.219 119.914 -0.055 0.000 2.370 8 V HA 0.410 4.530 4.120 0.001 0.000 0.283 8 V C -1.783 174.276 176.094 -0.058 0.000 1.023 8 V CA -1.415 60.844 62.300 -0.069 0.000 0.857 8 V CB 1.251 32.940 31.823 -0.224 0.000 0.985 8 V HN 0.671 nan 8.190 nan 0.000 0.443 9 P HA 0.213 nan 4.420 nan 0.000 0.275 9 P C -0.343 177.023 177.300 0.111 0.000 1.266 9 P CA -0.228 62.900 63.100 0.047 0.000 0.793 9 P CB 0.358 32.092 31.700 0.057 0.000 1.074 10 N N -2.683 116.091 118.700 0.123 0.000 2.738 10 N HA -0.125 4.616 4.740 0.001 0.000 0.249 10 N C -1.878 173.812 175.510 0.301 0.000 1.047 10 N CA 0.276 53.440 53.050 0.190 0.000 0.707 10 N CB -2.595 36.019 38.487 0.211 0.000 0.937 10 N HN 0.403 nan 8.380 nan 0.000 0.545 11 P HA -0.044 nan 4.420 nan 0.000 0.225 11 P C 0.824 178.293 177.300 0.283 0.000 1.148 11 P CA 0.970 64.106 63.100 0.061 0.000 0.779 11 P CB 0.240 31.938 31.700 -0.003 0.000 0.780 12 N N -0.870 118.025 118.700 0.324 0.000 2.270 12 N HA 0.081 4.821 4.740 0.001 0.000 0.198 12 N C 0.140 175.823 175.510 0.287 0.000 1.117 12 N CA 0.005 53.245 53.050 0.316 0.000 0.845 12 N CB -0.347 38.250 38.487 0.185 0.000 0.980 12 N HN 0.329 nan 8.380 nan 0.000 0.486 13 N N 0.188 119.064 118.700 0.293 0.000 2.273 13 N HA -0.034 4.706 4.740 0.001 0.000 0.227 13 N C 0.949 176.298 175.510 -0.269 0.000 1.292 13 N CA 0.429 53.415 53.050 -0.106 0.000 0.875 13 N CB 0.574 38.840 38.487 -0.369 0.000 1.105 13 N HN -0.035 nan 8.380 nan 0.000 0.434 14 T N -0.122 114.290 114.554 -0.236 0.000 3.098 14 T HA -0.121 4.229 4.350 0.001 0.000 0.266 14 T C 1.561 176.105 174.700 -0.259 0.000 1.145 14 T CA 0.867 62.862 62.100 -0.175 0.000 1.092 14 T CB -0.052 68.749 68.868 -0.112 0.000 0.908 14 T HN 0.480 nan 8.240 nan 0.000 0.526 15 K N 0.859 120.953 120.400 -0.510 0.000 2.031 15 K HA 0.028 4.349 4.320 0.001 0.000 0.205 15 K C 1.590 177.996 176.600 -0.323 0.000 1.049 15 K CA 1.023 57.021 56.287 -0.481 0.000 0.939 15 K CB -0.209 31.900 32.500 -0.650 0.000 0.717 15 K HN 0.429 nan 8.250 nan 0.000 0.438 16 F N 0.919 120.780 119.950 -0.149 0.000 2.365 16 F HA -0.115 4.412 4.527 0.001 0.000 0.300 16 F C 2.478 178.219 175.800 -0.098 0.000 1.090 16 F CA -0.188 57.733 58.000 -0.132 0.000 1.408 16 F CB 0.027 39.006 39.000 -0.034 0.000 1.060 16 F HN 0.063 nan 8.300 nan 0.000 0.534 17 Q N 0.590 120.403 119.800 0.022 0.000 2.061 17 Q HA -0.141 4.199 4.340 0.001 0.000 0.195 17 Q C 2.023 177.970 176.000 -0.089 0.000 0.967 17 Q CA 1.154 56.947 55.803 -0.016 0.000 0.829 17 Q CB -0.542 28.217 28.738 0.035 0.000 0.900 17 Q HN 0.304 nan 8.270 nan 0.000 0.450 18 E N 0.836 121.000 120.200 -0.060 0.000 2.338 18 E HA -0.037 4.314 4.350 0.001 0.000 0.197 18 E C 1.821 178.458 176.600 0.061 0.000 1.007 18 E CA 0.457 56.863 56.400 0.009 0.000 0.849 18 E CB -0.121 29.596 29.700 0.029 0.000 0.774 18 E HN 0.236 nan 8.360 nan 0.000 0.506 19 L N -0.752 120.440 121.223 -0.052 0.000 2.162 19 L HA 0.077 4.418 4.340 0.001 0.000 0.205 19 L C 2.320 179.167 176.870 -0.039 0.000 1.086 19 L CA 0.784 55.586 54.840 -0.062 0.000 0.778 19 L CB -0.435 41.522 42.059 -0.171 0.000 0.928 19 L HN 0.203 nan 8.230 nan 0.000 0.446 20 A N 0.341 123.065 122.820 -0.161 0.000 1.877 20 A HA -0.263 4.057 4.320 0.001 0.000 0.216 20 A C 2.307 179.686 177.584 -0.341 0.000 1.186 20 A CA 1.879 53.708 52.037 -0.347 0.000 0.620 20 A CB -0.463 18.044 19.000 -0.823 0.000 0.822 20 A HN 0.267 nan 8.150 nan 0.000 0.443 21 R N -1.310 118.986 120.500 -0.340 0.000 2.115 21 R HA -0.021 4.319 4.340 0.001 0.000 0.230 21 R C 1.672 177.945 176.300 -0.045 0.000 1.111 21 R CA 1.387 57.369 56.100 -0.197 0.000 0.976 21 R CB -0.904 29.308 30.300 -0.147 0.000 0.870 21 R HN 0.473 nan 8.270 nan 0.000 0.445 22 F N 0.244 120.135 119.950 -0.098 0.000 2.075 22 F HA -0.122 4.405 4.527 0.000 0.000 0.297 22 F C 2.225 178.037 175.800 0.020 0.000 1.113 22 F CA 1.831 59.805 58.000 -0.043 0.000 1.218 22 F CB -0.656 38.316 39.000 -0.046 0.000 0.984 22 F HN 0.177 nan 8.300 nan 0.000 0.472 23 A N 0.533 123.528 122.820 0.293 0.000 1.859 23 A HA -0.241 4.080 4.320 0.001 0.000 0.217 23 A C 2.225 180.016 177.584 0.346 0.000 1.198 23 A CA 2.263 54.523 52.037 0.373 0.000 0.629 23 A CB -1.325 17.868 19.000 0.321 0.000 0.830 23 A HN 0.444 nan 8.150 nan 0.000 0.446 24 I N -0.786 119.922 120.570 0.230 0.000 2.208 24 I HA -0.331 3.840 4.170 0.001 0.000 0.245 24 I C 2.853 178.984 176.117 0.022 0.000 1.097 24 I CA 1.741 63.077 61.300 0.060 0.000 1.363 24 I CB -0.423 37.590 38.000 0.021 0.000 1.051 24 I HN 0.469 nan 8.210 nan 0.000 0.413 25 Q N 0.170 119.952 119.800 -0.029 0.000 2.049 25 Q HA -0.196 4.144 4.340 0.001 0.000 0.198 25 Q C 1.937 177.888 176.000 -0.082 0.000 0.971 25 Q CA 1.414 57.163 55.803 -0.090 0.000 0.833 25 Q CB -0.051 28.579 28.738 -0.181 0.000 0.896 25 Q HN 0.474 nan 8.270 nan 0.000 0.434 26 D N -0.345 120.030 120.400 -0.042 0.000 2.117 26 D HA -0.174 4.466 4.640 0.001 0.000 0.197 26 D C 1.733 178.032 176.300 -0.002 0.000 0.987 26 D CA 1.016 55.014 54.000 -0.004 0.000 0.829 26 D CB -0.026 40.832 40.800 0.096 0.000 0.961 26 D HN 0.241 nan 8.370 nan 0.000 0.460 27 Y N 1.926 122.138 120.300 -0.146 0.000 2.224 27 Y HA -0.141 4.409 4.550 0.000 0.000 0.289 27 Y C 1.741 177.496 175.900 -0.243 0.000 1.146 27 Y CA 1.580 59.511 58.100 -0.281 0.000 1.182 27 Y CB -0.435 37.583 38.460 -0.738 0.000 0.983 27 Y HN -0.057 nan 8.280 nan 0.000 0.524 28 N N -0.429 118.079 118.700 -0.319 0.000 2.354 28 N HA -0.129 4.611 4.740 0.001 0.000 0.179 28 N C 1.638 177.010 175.510 -0.229 0.000 1.021 28 N CA 0.656 53.513 53.050 -0.322 0.000 0.887 28 N CB -0.060 38.349 38.487 -0.130 0.000 0.974 28 N HN 0.175 nan 8.380 nan 0.000 0.437 29 K N 1.680 121.978 120.400 -0.170 0.000 2.076 29 K HA 0.017 4.337 4.320 0.001 0.000 0.204 29 K C 1.451 177.966 176.600 -0.140 0.000 1.051 29 K CA 1.142 57.353 56.287 -0.127 0.000 0.949 29 K CB 0.245 32.690 32.500 -0.093 0.000 0.726 29 K HN -0.137 nan 8.250 nan 0.000 0.443 30 K N -0.039 120.262 120.400 -0.165 0.000 2.486 30 K HA -0.023 4.297 4.320 0.001 0.000 0.194 30 K C 1.095 177.570 176.600 -0.209 0.000 1.033 30 K CA 0.724 56.925 56.287 -0.143 0.000 1.004 30 K CB 0.457 32.905 32.500 -0.086 0.000 0.798 30 K HN 0.181 nan 8.250 nan 0.000 0.495 31 Q N -0.157 119.439 119.800 -0.339 0.000 2.140 31 Q HA 0.163 4.503 4.340 0.001 0.000 0.227 31 Q C -0.582 175.261 176.000 -0.261 0.000 0.798 31 Q CA 0.046 55.627 55.803 -0.370 0.000 0.987 31 Q CB 0.403 28.689 28.738 -0.754 0.000 1.161 31 Q HN 0.264 nan 8.270 nan 0.000 0.480 32 N N -1.451 117.124 118.700 -0.207 0.000 2.708 32 N HA -0.292 4.448 4.740 0.001 0.000 0.251 32 N C -0.273 175.166 175.510 -0.119 0.000 1.123 32 N CA 0.424 53.393 53.050 -0.135 0.000 0.739 32 N CB -0.756 37.673 38.487 -0.098 0.000 1.113 32 N HN 0.391 nan 8.380 nan 0.000 0.561 33 A N -0.204 122.515 122.820 -0.168 0.000 2.388 33 A HA 0.527 4.847 4.320 0.001 0.000 0.280 33 A C 0.233 177.842 177.584 0.041 0.000 1.377 33 A CA 0.033 52.014 52.037 -0.092 0.000 0.863 33 A CB 0.616 19.513 19.000 -0.172 0.000 1.416 33 A HN 0.461 nan 8.150 nan 0.000 0.517 34 H N -0.643 118.392 119.070 -0.059 0.000 2.733 34 H HA 0.336 4.892 4.556 0.000 0.000 0.230 34 H C -2.021 173.313 175.328 0.010 0.000 1.402 34 H CA -0.395 55.637 56.048 -0.027 0.000 1.464 34 H CB 0.316 30.066 29.762 -0.020 0.000 1.877 34 H HN 0.314 nan 8.280 nan 0.000 0.593 35 L N 2.961 124.177 121.223 -0.011 0.000 2.296 35 L HA 0.287 4.627 4.340 0.001 0.000 0.286 35 L C 0.063 176.908 176.870 -0.043 0.000 1.023 35 L CA -0.268 54.575 54.840 0.006 0.000 0.812 35 L CB 1.667 43.755 42.059 0.048 0.000 1.223 35 L HN 0.489 nan 8.230 nan 0.000 0.421 36 E N 2.032 122.221 120.200 -0.018 0.000 2.250 36 E HA 0.399 4.749 4.350 0.001 0.000 0.269 36 E C -1.208 175.481 176.600 0.148 0.000 1.018 36 E CA -0.437 55.974 56.400 0.018 0.000 0.873 36 E CB 1.385 31.076 29.700 -0.015 0.000 1.134 36 E HN 0.342 nan 8.360 nan 0.000 0.403 37 F N 1.987 121.937 119.950 -0.000 0.000 2.404 37 F HA 0.198 4.726 4.527 0.000 0.000 0.345 37 F C 0.572 176.401 175.800 0.048 0.000 1.110 37 F CA -0.500 57.523 58.000 0.040 0.000 1.130 37 F CB 0.659 39.684 39.000 0.041 0.000 1.129 37 F HN 0.246 nan 8.300 nan 0.000 0.500 38 V N 3.164 122.838 119.914 -0.400 0.000 2.326 38 V HA 0.084 4.204 4.120 0.001 0.000 0.237 38 V C -0.300 175.347 176.094 -0.745 0.000 1.044 38 V CA 1.218 63.288 62.300 -0.384 0.000 1.035 38 V CB -0.536 31.155 31.823 -0.219 0.000 0.675 38 V HN 0.852 nan 8.190 nan 0.000 0.470 39 E N 0.435 120.000 120.200 -1.058 0.000 2.422 39 E HA 0.361 4.712 4.350 0.001 0.000 0.280 39 E C -1.277 175.022 176.600 -0.502 0.000 1.091 39 E CA -0.886 54.976 56.400 -0.897 0.000 0.849 39 E CB 0.746 30.270 29.700 -0.293 0.000 1.353 39 E HN 0.533 nan 8.360 nan 0.000 0.449 40 N N 0.775 119.515 118.700 0.068 0.000 2.362 40 N HA 0.384 5.124 4.740 0.001 0.000 0.298 40 N C 0.124 175.700 175.510 0.112 0.000 1.048 40 N CA -0.972 52.211 53.050 0.222 0.000 0.858 40 N CB 1.835 40.592 38.487 0.450 0.000 1.218 40 N HN 0.474 nan 8.380 nan 0.000 0.488 41 L N 1.021 122.289 121.223 0.075 0.000 1.973 41 L HA 0.030 4.371 4.340 0.001 0.000 0.208 41 L C 0.356 177.237 176.870 0.019 0.000 1.073 41 L CA 1.056 55.917 54.840 0.034 0.000 0.746 41 L CB -0.362 41.707 42.059 0.018 0.000 0.891 41 L HN 0.747 nan 8.230 nan 0.000 0.433 42 N N -1.653 117.056 118.700 0.014 0.000 2.537 42 N HA 0.326 5.066 4.740 0.001 0.000 0.281 42 N C -1.392 174.105 175.510 -0.021 0.000 1.097 42 N CA -0.284 52.756 53.050 -0.017 0.000 0.964 42 N CB 2.033 40.512 38.487 -0.014 0.000 1.588 42 N HN -0.237 nan 8.380 nan 0.000 0.511 43 V N 2.988 122.848 119.914 -0.090 0.000 2.472 43 V HA 0.583 4.704 4.120 0.001 0.000 0.290 43 V C -0.472 175.595 176.094 -0.045 0.000 1.037 43 V CA -0.509 61.730 62.300 -0.101 0.000 0.908 43 V CB 1.478 33.067 31.823 -0.391 0.000 0.985 43 V HN 0.486 nan 8.190 nan 0.000 0.454 44 K N 3.555 123.992 120.400 0.061 0.000 2.507 44 K HA 0.538 4.858 4.320 0.001 0.000 0.252 44 K C -0.656 175.926 176.600 -0.030 0.000 0.943 44 K CA -0.499 55.832 56.287 0.073 0.000 0.808 44 K CB 2.350 34.982 32.500 0.221 0.000 1.142 44 K HN 0.675 nan 8.250 nan 0.000 0.426 45 E N 1.802 121.919 120.200 -0.139 0.000 2.343 45 E HA 0.145 4.496 4.350 0.001 0.000 0.269 45 E C -0.443 176.041 176.600 -0.193 0.000 1.047 45 E CA -0.278 55.907 56.400 -0.358 0.000 0.874 45 E CB 0.976 30.504 29.700 -0.288 0.000 1.033 45 E HN 0.226 nan 8.360 nan 0.000 0.409 46 Q N 2.464 122.104 119.800 -0.266 0.000 3.025 46 Q HA 0.102 4.443 4.340 0.001 0.000 0.216 46 Q C -1.552 174.380 176.000 -0.113 0.000 0.828 46 Q CA -0.222 55.506 55.803 -0.126 0.000 0.806 46 Q CB 1.930 30.615 28.738 -0.088 0.000 1.423 46 Q HN 0.443 nan 8.270 nan 0.000 0.455 47 V N 5.830 125.709 119.914 -0.058 0.000 2.324 47 V HA 0.029 4.150 4.120 0.001 0.000 0.244 47 V C 1.129 177.237 176.094 0.025 0.000 1.144 47 V CA 0.419 62.716 62.300 -0.005 0.000 1.158 47 V CB -0.263 31.566 31.823 0.010 0.000 1.254 47 V HN 0.536 nan 8.190 nan 0.000 0.492 48 V N 4.833 124.770 119.914 0.039 0.000 2.265 48 V HA 0.345 4.466 4.120 0.001 0.000 0.224 48 V C 0.972 177.118 176.094 0.087 0.000 1.023 48 V CA 0.922 63.243 62.300 0.035 0.000 1.011 48 V CB -1.005 30.806 31.823 -0.020 0.000 0.651 48 V HN 1.095 nan 8.190 nan 0.000 0.466 49 A N -0.757 122.177 122.820 0.189 0.000 2.353 49 A HA 0.746 5.066 4.320 0.001 0.000 0.299 49 A C 0.474 178.317 177.584 0.433 0.000 1.089 49 A CA 0.247 52.441 52.037 0.262 0.000 0.736 49 A CB 0.688 19.848 19.000 0.267 0.000 1.195 49 A HN 2.276 nan 8.150 nan 0.000 0.447 50 G N 0.976 110.023 108.800 0.412 0.000 2.550 50 G HA2 -0.081 3.879 3.960 0.001 0.000 0.277 50 G HA3 -0.081 3.879 3.960 0.001 0.000 0.277 50 G C 0.032 175.071 174.900 0.232 0.000 1.190 50 G CA 0.434 45.734 45.100 0.335 0.000 0.971 50 G HN 2.050 nan 8.290 nan 0.000 0.559 51 I N -1.108 119.545 120.570 0.139 0.000 2.787 51 I HA 0.660 4.830 4.170 0.001 0.000 0.294 51 I C -1.023 175.135 176.117 0.067 0.000 1.365 51 I CA -1.012 60.316 61.300 0.046 0.000 1.029 51 I CB 1.870 39.822 38.000 -0.080 0.000 1.313 51 I HN 0.880 nan 8.210 nan 0.000 0.431 52 M N 6.687 126.227 119.600 -0.100 0.000 2.268 52 M HA 0.491 4.971 4.480 0.001 0.000 0.344 52 M C -1.977 174.042 176.300 -0.469 0.000 1.106 52 M CA -0.089 55.101 55.300 -0.182 0.000 1.010 52 M CB 1.213 33.608 32.600 -0.341 0.000 1.649 52 M HN 0.417 nan 8.290 nan 0.000 0.443 53 Y N 3.900 124.036 120.300 -0.274 0.000 2.341 53 Y HA 0.413 4.963 4.550 0.001 0.000 0.337 53 Y C -1.267 174.450 175.900 -0.306 0.000 1.014 53 Y CA -0.042 57.912 58.100 -0.244 0.000 1.111 53 Y CB 1.173 39.584 38.460 -0.082 0.000 1.194 53 Y HN 0.537 nan 8.280 nan 0.000 0.462 54 Y N 4.329 124.691 120.300 0.104 0.000 2.854 54 Y HA 0.412 4.962 4.550 0.001 0.000 0.330 54 Y C -0.184 175.724 175.900 0.013 0.000 1.037 54 Y CA -0.502 57.617 58.100 0.031 0.000 1.263 54 Y CB 0.442 38.899 38.460 -0.006 0.000 1.120 54 Y HN 0.426 nan 8.280 nan 0.000 0.532 55 I N 2.891 123.535 120.570 0.124 0.000 2.365 55 I HA 0.213 4.383 4.170 0.001 0.000 0.291 55 I C -0.242 175.881 176.117 0.009 0.000 1.004 55 I CA -0.142 61.185 61.300 0.045 0.000 1.311 55 I CB 1.312 39.320 38.000 0.013 0.000 1.401 55 I HN 0.458 nan 8.210 nan 0.000 0.491 56 T N 7.809 122.378 114.554 0.025 0.000 2.788 56 T HA 0.392 4.742 4.350 0.001 0.000 0.296 56 T C -0.390 174.363 174.700 0.088 0.000 1.009 56 T CA -0.392 61.723 62.100 0.024 0.000 0.949 56 T CB 0.948 69.824 68.868 0.014 0.000 0.946 56 T HN 0.358 nan 8.240 nan 0.000 0.453 57 L N 3.378 124.679 121.223 0.130 0.000 2.287 57 L HA 0.787 5.127 4.340 0.001 0.000 0.287 57 L C -0.344 176.739 176.870 0.355 0.000 1.022 57 L CA -0.833 54.205 54.840 0.330 0.000 0.814 57 L CB 0.745 42.963 42.059 0.264 0.000 1.217 57 L HN 0.709 nan 8.230 nan 0.000 0.420 58 A N 4.932 127.898 122.820 0.242 0.000 2.253 58 A HA 0.815 5.135 4.320 0.001 0.000 0.316 58 A C -0.335 177.314 177.584 0.110 0.000 1.327 58 A CA -0.134 51.977 52.037 0.123 0.000 0.917 58 A CB 0.772 19.758 19.000 -0.024 0.000 1.162 58 A HN 0.883 nan 8.150 nan 0.000 0.535 59 A N 2.169 125.220 122.820 0.385 0.000 2.413 59 A HA 0.804 5.124 4.320 0.001 0.000 0.307 59 A C 0.098 177.850 177.584 0.281 0.000 1.087 59 A CA -0.526 51.711 52.037 0.334 0.000 0.750 59 A CB 0.893 20.129 19.000 0.394 0.000 1.296 59 A HN 0.666 nan 8.150 nan 0.000 0.423 60 T N 2.755 117.400 114.554 0.151 0.000 2.761 60 T HA 0.440 4.790 4.350 0.001 0.000 0.296 60 T C -0.340 174.440 174.700 0.133 0.000 0.934 60 T CA -0.116 62.055 62.100 0.117 0.000 1.091 60 T CB 0.087 68.991 68.868 0.060 0.000 0.896 60 T HN 0.739 nan 8.240 nan 0.000 0.515 61 D N 1.708 122.199 120.400 0.152 0.000 2.553 61 D HA 0.334 4.974 4.640 0.001 0.000 0.249 61 D C 0.038 176.404 176.300 0.110 0.000 1.062 61 D CA -0.633 53.458 54.000 0.152 0.000 1.085 61 D CB 0.984 41.925 40.800 0.235 0.000 1.350 61 D HN 0.349 nan 8.370 nan 0.000 0.575 62 D N -0.394 120.070 120.400 0.107 0.000 4.280 62 D HA -0.332 4.309 4.640 0.001 0.000 0.243 62 D C 0.949 177.290 176.300 0.069 0.000 1.332 62 D CA 3.745 57.794 54.000 0.083 0.000 2.260 62 D CB -1.243 39.602 40.800 0.076 0.000 1.234 62 D HN 0.699 nan 8.370 nan 0.000 0.446 63 A N -1.603 121.255 122.820 0.063 0.000 1.602 63 A HA 0.557 4.877 4.320 0.001 0.000 0.198 63 A C 1.121 178.734 177.584 0.048 0.000 1.957 63 A CA 1.042 53.111 52.037 0.053 0.000 1.550 63 A CB 0.830 19.855 19.000 0.041 0.000 1.537 63 A HN 0.943 nan 8.150 nan 0.000 0.312 64 G N 0.723 109.550 108.800 0.046 0.000 5.061 64 G HA2 0.397 4.357 3.960 0.001 0.000 0.213 64 G HA3 0.397 4.357 3.960 0.001 0.000 0.213 64 G C -0.798 174.125 174.900 0.038 0.000 1.463 64 G CA -0.292 44.831 45.100 0.039 0.000 0.617 64 G HN 0.114 nan 8.290 nan 0.000 0.289 65 K N 0.488 120.918 120.400 0.051 0.000 2.208 65 K HA 0.606 4.926 4.320 0.001 0.000 0.247 65 K C -0.482 176.155 176.600 0.063 0.000 0.953 65 K CA -0.696 55.623 56.287 0.052 0.000 0.837 65 K CB 2.510 35.049 32.500 0.065 0.000 1.131 65 K HN 0.153 nan 8.250 nan 0.000 0.431 66 K N 2.233 122.662 120.400 0.049 0.000 2.992 66 K HA 0.225 4.545 4.320 0.001 0.000 0.178 66 K C -0.525 176.092 176.600 0.028 0.000 1.122 66 K CA -0.422 55.898 56.287 0.055 0.000 0.926 66 K CB 1.011 33.526 32.500 0.024 0.000 1.121 66 K HN 0.178 nan 8.250 nan 0.000 0.610 67 K N 1.022 121.440 120.400 0.029 0.000 2.240 67 K HA 0.520 4.840 4.320 0.001 0.000 0.237 67 K C 0.334 176.692 176.600 -0.404 0.000 1.027 67 K CA -0.605 55.589 56.287 -0.156 0.000 0.937 67 K CB 1.149 33.529 32.500 -0.200 0.000 1.171 67 K HN 0.270 nan 8.250 nan 0.000 0.479 68 I N 0.967 121.198 120.570 -0.565 0.000 2.525 68 I HA 0.358 4.528 4.170 0.001 0.000 0.301 68 I C -0.779 174.848 176.117 -0.817 0.000 0.992 68 I CA -0.880 60.108 61.300 -0.520 0.000 1.162 68 I CB 0.964 38.840 38.000 -0.206 0.000 1.332 68 I HN 0.393 nan 8.210 nan 0.000 0.458 69 Y N 2.872 123.183 120.300 0.019 0.000 2.609 69 Y HA 0.572 5.122 4.550 0.000 0.000 0.342 69 Y C -0.415 175.386 175.900 -0.165 0.000 1.058 69 Y CA -1.104 56.974 58.100 -0.037 0.000 1.055 69 Y CB 1.732 40.220 38.460 0.048 0.000 1.292 69 Y HN 0.287 nan 8.280 nan 0.000 0.476 70 K N 1.180 121.526 120.400 -0.090 0.000 2.378 70 K HA 0.894 5.215 4.320 0.001 0.000 0.252 70 K C -1.526 174.871 176.600 -0.338 0.000 0.931 70 K CA -0.856 55.331 56.287 -0.166 0.000 0.794 70 K CB 2.321 34.786 32.500 -0.059 0.000 1.181 70 K HN 0.845 nan 8.250 nan 0.000 0.425 71 A N 3.046 125.690 122.820 -0.293 0.000 2.449 71 A HA 0.534 4.855 4.320 0.001 0.000 0.302 71 A C -1.341 176.238 177.584 -0.008 0.000 1.048 71 A CA -0.841 51.050 52.037 -0.244 0.000 0.708 71 A CB 1.239 19.987 19.000 -0.420 0.000 1.274 71 A HN 0.619 nan 8.150 nan 0.000 0.410 72 K N 1.657 122.095 120.400 0.062 0.000 2.265 72 K HA 0.678 4.999 4.320 0.001 0.000 0.267 72 K C -1.403 175.255 176.600 0.097 0.000 0.994 72 K CA -0.103 56.249 56.287 0.109 0.000 0.860 72 K CB 1.571 34.166 32.500 0.160 0.000 1.099 72 K HN 0.603 nan 8.250 nan 0.000 0.448 73 I N 1.791 122.414 120.570 0.089 0.000 2.533 73 I HA 0.264 4.434 4.170 0.001 0.000 0.290 73 I C -1.105 175.141 176.117 0.214 0.000 1.056 73 I CA -0.915 60.470 61.300 0.141 0.000 1.057 73 I CB 1.461 39.512 38.000 0.084 0.000 1.240 73 I HN 0.547 nan 8.210 nan 0.000 0.423 74 W N 7.617 128.935 121.300 0.031 0.000 2.335 74 W HA 0.676 5.337 4.660 0.001 0.000 0.307 74 W C -1.300 175.242 176.519 0.039 0.000 1.117 74 W CA -0.803 56.547 57.345 0.008 0.000 1.228 74 W CB 1.107 30.567 29.460 0.000 0.000 1.240 74 W HN 0.127 nan 8.180 nan 0.000 0.468 75 V N 7.150 126.981 119.914 -0.137 0.000 2.588 75 V HA 0.447 4.567 4.120 0.001 0.000 0.304 75 V C -0.392 175.360 176.094 -0.570 0.000 1.042 75 V CA -1.252 60.881 62.300 -0.278 0.000 0.877 75 V CB 1.899 33.693 31.823 -0.050 0.000 0.996 75 V HN 0.346 nan 8.190 nan 0.000 0.425 76 K N 3.571 123.546 120.400 -0.708 0.000 2.701 76 K HA 0.338 4.658 4.320 0.001 0.000 0.212 76 K C 0.133 176.135 176.600 -0.998 0.000 1.035 76 K CA -0.353 55.279 56.287 -1.091 0.000 1.048 76 K CB 1.959 33.736 32.500 -1.206 0.000 1.234 76 K HN 0.676 nan 8.250 nan 0.000 0.540 77 E N 1.247 120.860 120.200 -0.979 0.000 2.070 77 E HA -0.186 4.165 4.350 0.001 0.000 0.197 77 E C 1.077 177.351 176.600 -0.544 0.000 1.004 77 E CA 1.751 57.779 56.400 -0.620 0.000 0.805 77 E CB -0.035 29.448 29.700 -0.363 0.000 0.744 77 E HN 0.641 nan 8.360 nan 0.000 0.451 78 W N 0.531 121.804 121.300 -0.045 0.000 3.096 78 W HA 0.166 4.826 4.660 0.000 0.000 0.241 78 W C 0.781 177.281 176.519 -0.031 0.000 1.316 78 W CA 0.361 57.686 57.345 -0.034 0.000 1.520 78 W CB -0.241 29.200 29.460 -0.032 0.000 1.128 78 W HN 0.095 nan 8.180 nan 0.000 0.707 79 E N 0.356 120.409 120.200 -0.246 0.000 2.759 79 E HA 0.011 4.361 4.350 0.001 0.000 0.220 79 E C 0.869 177.409 176.600 -0.099 0.000 0.974 79 E CA 0.276 56.614 56.400 -0.104 0.000 1.148 79 E CB -0.146 29.457 29.700 -0.160 0.000 1.059 79 E HN -0.083 nan 8.360 nan 0.000 0.493 80 D N -0.805 119.500 120.400 -0.158 0.000 2.462 80 D HA -0.295 4.346 4.640 0.001 0.000 0.172 80 D C -0.133 176.072 176.300 -0.158 0.000 1.218 80 D CA 0.775 54.694 54.000 -0.136 0.000 1.131 80 D CB -1.027 39.724 40.800 -0.083 0.000 1.155 80 D HN 0.288 nan 8.370 nan 0.000 0.443 81 F N 0.971 120.711 119.950 -0.350 0.000 2.635 81 F HA 0.025 4.552 4.527 0.000 0.000 0.379 81 F C 1.256 176.799 175.800 -0.429 0.000 1.094 81 F CA 1.085 58.853 58.000 -0.386 0.000 1.300 81 F CB 0.470 39.148 39.000 -0.536 0.000 1.035 81 F HN -0.070 nan 8.300 nan 0.000 0.581 82 K N 3.099 123.387 120.400 -0.186 0.000 3.147 82 K HA 0.280 4.600 4.320 0.001 0.000 0.190 82 K C -0.788 175.644 176.600 -0.281 0.000 1.094 82 K CA -0.566 55.515 56.287 -0.344 0.000 1.024 82 K CB -0.015 32.065 32.500 -0.700 0.000 0.700 82 K HN 0.112 nan 8.250 nan 0.000 0.424 83 K N 0.135 120.554 120.400 0.031 0.000 2.177 83 K HA 0.479 4.799 4.320 0.001 0.000 0.238 83 K C -0.081 176.661 176.600 0.236 0.000 1.015 83 K CA -1.077 55.277 56.287 0.112 0.000 0.922 83 K CB 1.821 34.365 32.500 0.073 0.000 1.127 83 K HN 0.029 nan 8.250 nan 0.000 0.469 84 V N 0.501 120.554 119.914 0.233 0.000 3.170 84 V HA 0.155 4.276 4.120 0.001 0.000 0.309 84 V C 0.698 176.927 176.094 0.225 0.000 1.071 84 V CA 0.050 62.487 62.300 0.228 0.000 1.063 84 V CB 1.666 33.627 31.823 0.230 0.000 1.123 84 V HN 0.512 nan 8.190 nan 0.000 0.464 85 V N 1.889 121.913 119.914 0.184 0.000 3.161 85 V HA 0.413 4.533 4.120 0.001 0.000 0.228 85 V C 0.092 176.267 176.094 0.136 0.000 1.415 85 V CA 0.238 62.620 62.300 0.137 0.000 1.285 85 V CB 0.969 32.852 31.823 0.099 0.000 1.100 85 V HN 0.878 nan 8.190 nan 0.000 0.478 86 E N -1.131 119.162 120.200 0.155 0.000 2.390 86 E HA 0.553 4.903 4.350 0.001 0.000 0.280 86 E C -2.057 174.664 176.600 0.202 0.000 0.992 86 E CA -0.489 56.011 56.400 0.167 0.000 0.790 86 E CB 2.882 32.658 29.700 0.127 0.000 1.248 86 E HN 0.095 nan 8.360 nan 0.000 0.447 87 F N 2.620 122.627 119.950 0.095 0.000 2.991 87 F HA 0.427 4.954 4.527 0.000 0.000 0.355 87 F C -1.550 174.285 175.800 0.058 0.000 1.262 87 F CA -0.427 57.604 58.000 0.051 0.000 1.127 87 F CB 0.726 39.737 39.000 0.019 0.000 1.447 87 F HN 0.175 nan 8.300 nan 0.000 0.584 88 K N 5.455 126.056 120.400 0.336 0.000 2.464 88 K HA 0.397 4.717 4.320 0.001 0.000 0.253 88 K C -1.394 175.386 176.600 0.299 0.000 0.933 88 K CA -1.329 55.139 56.287 0.303 0.000 0.801 88 K CB 2.924 35.528 32.500 0.172 0.000 1.271 88 K HN 0.510 nan 8.250 nan 0.000 0.430 89 L N 3.642 125.068 121.223 0.339 0.000 2.678 89 L HA 0.092 4.432 4.340 0.001 0.000 0.276 89 L C -0.773 176.132 176.870 0.057 0.000 1.142 89 L CA 0.513 55.521 54.840 0.281 0.000 0.961 89 L CB -0.133 42.088 42.059 0.270 0.000 1.291 89 L HN 0.361 nan 8.230 nan 0.000 0.476 90 V N 0.000 119.902 119.914 -0.021 0.000 2.409 90 V HA 0.000 4.120 4.120 0.001 0.000 0.244 90 V CA 0.000 62.274 62.300 -0.043 0.000 1.235 90 V CB 0.000 31.808 31.823 -0.025 0.000 1.184 90 V HN 0.000 nan 8.190 nan 0.000 0.556