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 1bne_1_C DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL cDVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTcGF RNSDRILYSS DWLIYKTTDH DATA SEQUENCE YQTFTKIR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.048 176.094 -0.078 0.000 1.182 3 V CA 0.000 nan 62.300 nan 0.000 1.235 3 V CB 0.000 nan 31.823 nan 0.000 1.184 4 I N 2.949 123.470 120.570 -0.081 0.000 2.355 4 I HA 0.562 4.731 4.170 -0.001 0.000 0.288 4 I C -0.126 175.992 176.117 0.001 0.000 0.999 4 I CA -0.550 60.734 61.300 -0.027 0.000 1.163 4 I CB 1.742 39.736 38.000 -0.009 0.000 1.316 4 I HN 0.802 nan 8.210 nan 0.000 0.454 5 N N 3.835 122.533 118.700 -0.004 0.000 2.545 5 N HA 0.051 4.790 4.740 -0.001 0.000 0.283 5 N C -0.569 174.918 175.510 -0.039 0.000 1.596 5 N CA -0.440 52.619 53.050 0.015 0.000 0.862 5 N CB 0.451 38.904 38.487 -0.056 0.000 1.422 5 N HN 0.541 nan 8.380 nan 0.000 0.489 6 T N -3.120 111.424 114.554 -0.016 0.000 2.925 6 T HA 0.478 4.827 4.350 -0.001 0.000 0.285 6 T C 1.001 175.705 174.700 0.005 0.000 1.021 6 T CA -0.565 61.510 62.100 -0.041 0.000 1.042 6 T CB 0.843 69.727 68.868 0.027 0.000 1.037 6 T HN -0.131 nan 8.240 nan 0.000 0.481 7 F N 1.006 120.994 119.950 0.064 0.000 2.063 7 F HA -0.134 4.392 4.527 -0.002 0.000 0.298 7 F C 2.376 178.211 175.800 0.060 0.000 1.109 7 F CA 1.799 59.836 58.000 0.061 0.000 1.212 7 F CB -0.523 38.504 39.000 0.046 0.000 0.973 7 F HN 0.655 nan 8.300 nan 0.000 0.480 8 D N -0.639 119.904 120.400 0.239 0.000 2.149 8 D HA -0.068 4.571 4.640 -0.001 0.000 0.201 8 D C 2.474 178.847 176.300 0.122 0.000 0.972 8 D CA 1.320 55.409 54.000 0.149 0.000 0.835 8 D CB -0.620 40.245 40.800 0.109 0.000 0.966 8 D HN 0.364 nan 8.370 nan 0.000 0.476 9 G N 1.060 109.929 108.800 0.116 0.000 2.433 9 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.216 9 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.216 9 G C 1.893 176.881 174.900 0.148 0.000 1.186 9 G CA 0.618 45.788 45.100 0.117 0.000 0.779 9 G HN 0.174 nan 8.290 nan 0.000 0.543 10 V N 1.753 121.743 119.914 0.126 0.000 2.261 10 V HA -0.135 3.984 4.120 -0.001 0.000 0.246 10 V C 3.380 179.546 176.094 0.121 0.000 1.047 10 V CA 2.104 64.469 62.300 0.108 0.000 1.015 10 V CB -1.084 30.775 31.823 0.060 0.000 0.642 10 V HN 0.480 nan 8.190 nan 0.000 0.446 11 A N -0.031 122.870 122.820 0.134 0.000 1.903 11 A HA -0.329 3.991 4.320 -0.001 0.000 0.219 11 A C 2.000 179.630 177.584 0.078 0.000 1.191 11 A CA 2.422 54.532 52.037 0.123 0.000 0.638 11 A CB -0.769 18.314 19.000 0.139 0.000 0.823 11 A HN 0.570 nan 8.150 nan 0.000 0.451 12 D N -1.980 118.465 120.400 0.074 0.000 2.097 12 D HA -0.143 4.496 4.640 -0.001 0.000 0.195 12 D C 1.736 178.031 176.300 -0.009 0.000 0.989 12 D CA 1.555 55.562 54.000 0.013 0.000 0.827 12 D CB -0.522 40.294 40.800 0.028 0.000 0.966 12 D HN 0.577 nan 8.370 nan 0.000 0.456 13 Y N 1.275 121.578 120.300 0.005 0.000 2.165 13 Y HA -0.174 4.376 4.550 -0.001 0.000 0.286 13 Y C 2.245 178.148 175.900 0.005 0.000 1.155 13 Y CA 1.276 59.441 58.100 0.108 0.000 1.164 13 Y CB -0.404 38.146 38.460 0.149 0.000 0.978 13 Y HN -0.070 nan 8.280 nan 0.000 0.513 14 L N -0.350 120.957 121.223 0.140 0.000 2.083 14 L HA -0.261 4.078 4.340 -0.001 0.000 0.209 14 L C 2.490 179.168 176.870 -0.320 0.000 1.083 14 L CA 1.645 56.463 54.840 -0.036 0.000 0.752 14 L CB -0.433 41.599 42.059 -0.047 0.000 0.899 14 L HN 0.292 nan 8.230 nan 0.000 0.433 15 Q N -1.325 118.312 119.800 -0.271 0.000 2.269 15 Q HA -0.100 4.240 4.340 -0.001 0.000 0.201 15 Q C 2.091 177.718 176.000 -0.623 0.000 0.946 15 Q CA 1.515 57.069 55.803 -0.415 0.000 0.877 15 Q CB 0.215 28.842 28.738 -0.185 0.000 0.963 15 Q HN 0.478 nan 8.270 nan 0.000 0.472 16 T N -0.418 113.765 114.554 -0.618 0.000 2.770 16 T HA -0.096 4.254 4.350 -0.001 0.000 0.263 16 T C 0.790 174.854 174.700 -1.061 0.000 1.039 16 T CA 1.170 62.737 62.100 -0.889 0.000 1.142 16 T CB -0.079 68.072 68.868 -1.196 0.000 0.868 16 T HN 0.306 nan 8.240 nan 0.000 0.435 17 Y N -0.763 119.154 120.300 -0.637 0.000 2.430 17 Y HA 0.314 4.863 4.550 -0.002 0.000 0.248 17 Y C 0.684 176.346 175.900 -0.397 0.000 1.108 17 Y CA -0.676 57.094 58.100 -0.549 0.000 1.264 17 Y CB 0.120 38.171 38.460 -0.682 0.000 1.172 17 Y HN 0.184 nan 8.280 nan 0.000 0.520 18 H N 0.606 119.464 119.070 -0.353 0.000 2.936 18 H HA -0.162 4.393 4.556 -0.001 0.000 0.276 18 H C -0.144 175.201 175.328 0.028 0.000 1.216 18 H CA 0.924 56.695 56.048 -0.461 0.000 1.132 18 H CB -1.521 28.069 29.762 -0.287 0.000 1.303 18 H HN 0.568 nan 8.280 nan 0.000 0.370 19 K N -1.225 119.297 120.400 0.202 0.000 2.607 19 K HA 0.538 4.857 4.320 -0.001 0.000 0.287 19 K C -0.782 175.941 176.600 0.204 0.000 0.996 19 K CA -1.019 55.414 56.287 0.243 0.000 0.876 19 K CB 1.725 34.367 32.500 0.236 0.000 1.496 19 K HN -0.012 nan 8.250 nan 0.000 0.415 20 L N 1.551 122.816 121.223 0.070 0.000 2.436 20 L HA 0.339 4.678 4.340 -0.001 0.000 0.265 20 L C -1.958 174.829 176.870 -0.138 0.000 1.168 20 L CA -1.914 52.867 54.840 -0.098 0.000 0.815 20 L CB 0.535 42.486 42.059 -0.181 0.000 1.109 20 L HN 0.557 nan 8.230 nan 0.000 0.462 21 P HA -0.028 nan 4.420 nan 0.000 0.271 21 P C -0.103 177.108 177.300 -0.148 0.000 1.238 21 P CA -0.217 62.455 63.100 -0.714 0.000 0.794 21 P CB 0.479 31.777 31.700 -0.670 0.000 0.959 22 D N 0.286 120.583 120.400 -0.172 0.000 2.263 22 D HA -0.128 4.512 4.640 -0.001 0.000 0.208 22 D C 1.176 177.428 176.300 -0.080 0.000 0.971 22 D CA 1.001 54.954 54.000 -0.077 0.000 0.867 22 D CB -0.351 40.404 40.800 -0.074 0.000 0.929 22 D HN 0.483 nan 8.370 nan 0.000 0.492 23 N N -0.200 118.414 118.700 -0.144 0.000 2.461 23 N HA -0.149 4.590 4.740 -0.001 0.000 0.188 23 N C -0.173 175.100 175.510 -0.394 0.000 1.134 23 N CA 0.063 52.957 53.050 -0.261 0.000 0.878 23 N CB -0.303 37.989 38.487 -0.325 0.000 0.972 23 N HN 0.156 nan 8.380 nan 0.000 0.456 24 Y N 1.196 121.439 120.300 -0.094 0.000 2.361 24 Y HA 0.538 5.087 4.550 -0.002 0.000 0.332 24 Y C 0.685 176.547 175.900 -0.064 0.000 1.101 24 Y CA -1.039 57.014 58.100 -0.077 0.000 1.137 24 Y CB 1.352 39.779 38.460 -0.055 0.000 1.207 24 Y HN -0.050 nan 8.280 nan 0.000 0.463 25 I N -0.911 119.699 120.570 0.068 0.000 2.865 25 I HA 0.666 4.835 4.170 -0.001 0.000 0.302 25 I C -0.269 175.856 176.117 0.013 0.000 1.140 25 I CA -1.203 60.109 61.300 0.020 0.000 1.021 25 I CB 2.239 40.214 38.000 -0.041 0.000 1.233 25 I HN 0.531 nan 8.210 nan 0.000 0.427 26 T N -0.131 114.440 114.554 0.028 0.000 2.849 26 T HA 0.350 4.699 4.350 -0.001 0.000 0.284 26 T C 0.785 175.491 174.700 0.011 0.000 1.004 26 T CA -0.520 61.600 62.100 0.033 0.000 1.021 26 T CB 1.531 70.435 68.868 0.061 0.000 1.013 26 T HN 0.789 nan 8.240 nan 0.000 0.527 27 K N 0.652 121.077 120.400 0.043 0.000 2.059 27 K HA -0.173 4.146 4.320 -0.001 0.000 0.212 27 K C 2.757 179.480 176.600 0.204 0.000 1.050 27 K CA 2.014 58.385 56.287 0.140 0.000 0.927 27 K CB -0.475 32.165 32.500 0.234 0.000 0.714 27 K HN 0.812 nan 8.250 nan 0.000 0.447 28 S N 0.933 116.717 115.700 0.139 0.000 2.383 28 S HA -0.144 4.325 4.470 -0.001 0.000 0.227 28 S C 1.767 176.430 174.600 0.105 0.000 1.026 28 S CA 1.101 59.374 58.200 0.121 0.000 0.981 28 S CB -0.218 63.033 63.200 0.085 0.000 0.818 28 S HN 0.328 nan 8.310 nan 0.000 0.472 29 E N 1.709 121.957 120.200 0.079 0.000 2.216 29 E HA 0.160 4.509 4.350 -0.001 0.000 0.192 29 E C 2.315 178.956 176.600 0.069 0.000 0.988 29 E CA 0.720 57.156 56.400 0.061 0.000 0.834 29 E CB -0.325 29.400 29.700 0.041 0.000 0.772 29 E HN 0.697 nan 8.360 nan 0.000 0.479 30 A N 1.418 124.282 122.820 0.073 0.000 1.897 30 A HA -0.220 4.099 4.320 -0.001 0.000 0.215 30 A C 2.090 179.832 177.584 0.263 0.000 1.181 30 A CA 1.139 53.228 52.037 0.087 0.000 0.620 30 A CB -0.342 18.586 19.000 -0.121 0.000 0.821 30 A HN 0.130 nan 8.150 nan 0.000 0.443 31 Q N -0.432 119.565 119.800 0.327 0.000 2.030 31 Q HA -0.179 4.161 4.340 -0.001 0.000 0.204 31 Q C 2.392 178.478 176.000 0.143 0.000 0.986 31 Q CA 1.581 57.541 55.803 0.261 0.000 0.843 31 Q CB -0.461 28.389 28.738 0.186 0.000 0.904 31 Q HN 0.663 nan 8.270 nan 0.000 0.420 32 A N 0.766 123.653 122.820 0.112 0.000 2.024 32 A HA -0.132 4.187 4.320 -0.001 0.000 0.220 32 A C 1.879 179.503 177.584 0.066 0.000 1.164 32 A CA 1.059 53.140 52.037 0.073 0.000 0.643 32 A CB -0.420 18.616 19.000 0.061 0.000 0.806 32 A HN 0.308 nan 8.150 nan 0.000 0.451 33 L N -1.930 119.342 121.223 0.082 0.000 2.592 33 L HA 0.212 4.551 4.340 -0.001 0.000 0.227 33 L C 1.584 178.503 176.870 0.081 0.000 1.127 33 L CA 0.652 55.533 54.840 0.069 0.000 0.884 33 L CB 0.090 42.186 42.059 0.062 0.000 1.065 33 L HN 0.611 nan 8.230 nan 0.000 0.457 34 G N -1.295 107.565 108.800 0.100 0.000 2.192 34 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.193 34 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.193 34 G C -0.222 174.761 174.900 0.139 0.000 0.999 34 G CA -0.458 44.697 45.100 0.091 0.000 0.659 34 G HN 0.250 nan 8.290 nan 0.000 0.503 35 W N 2.056 123.351 121.300 -0.010 0.000 2.308 35 W HA 0.523 5.183 4.660 -0.001 0.000 0.324 35 W C -0.172 176.342 176.519 -0.010 0.000 1.387 35 W CA -0.319 57.015 57.345 -0.017 0.000 1.250 35 W CB 0.894 30.341 29.460 -0.022 0.000 1.257 35 W HN 0.289 nan 8.180 nan 0.000 0.554 36 V N 9.172 128.797 119.914 -0.482 0.000 2.357 36 V HA 0.305 4.424 4.120 -0.001 0.000 0.281 36 V C 1.035 176.651 176.094 -0.796 0.000 1.015 36 V CA -0.213 61.752 62.300 -0.557 0.000 0.827 36 V CB 0.315 31.994 31.823 -0.241 0.000 1.018 36 V HN 0.859 nan 8.190 nan 0.000 0.432 37 A N 3.568 125.685 122.820 -1.171 0.000 1.927 37 A HA -0.158 4.161 4.320 -0.001 0.000 0.220 37 A C 2.208 179.696 177.584 -0.161 0.000 1.185 37 A CA 2.656 54.220 52.037 -0.787 0.000 0.639 37 A CB -0.350 18.226 19.000 -0.706 0.000 0.820 37 A HN 0.712 nan 8.150 nan 0.000 0.451 38 S N -0.723 114.919 115.700 -0.096 0.000 2.474 38 S HA -0.040 4.430 4.470 -0.001 0.000 0.235 38 S C 1.584 176.290 174.600 0.177 0.000 0.997 38 S CA 1.229 59.504 58.200 0.124 0.000 0.949 38 S CB -0.068 63.160 63.200 0.047 0.000 0.766 38 S HN 0.638 nan 8.310 nan 0.000 0.517 39 K N 0.393 120.757 120.400 -0.061 0.000 2.367 39 K HA 0.193 4.512 4.320 -0.001 0.000 0.194 39 K C 1.045 177.377 176.600 -0.447 0.000 1.027 39 K CA 0.308 56.526 56.287 -0.113 0.000 1.075 39 K CB 0.299 32.746 32.500 -0.089 0.000 0.845 39 K HN 0.325 nan 8.250 nan 0.000 0.529 40 G N 3.845 112.233 108.800 -0.687 0.000 2.390 40 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.299 40 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.299 40 G C 0.171 174.888 174.900 -0.306 0.000 1.002 40 G CA 0.787 45.341 45.100 -0.910 0.000 0.979 40 G HN 0.520 nan 8.290 nan 0.000 0.513 41 N N -0.477 118.193 118.700 -0.051 0.000 2.276 41 N HA 0.186 4.925 4.740 -0.001 0.000 0.212 41 N C 1.691 177.309 175.510 0.181 0.000 1.127 41 N CA 0.120 53.199 53.050 0.048 0.000 0.834 41 N CB 0.149 38.647 38.487 0.018 0.000 1.014 41 N HN 0.365 nan 8.380 nan 0.000 0.491 42 L N 0.848 122.237 121.223 0.277 0.000 1.997 42 L HA -0.193 4.146 4.340 -0.001 0.000 0.216 42 L C 1.969 178.899 176.870 0.099 0.000 1.074 42 L CA 1.678 56.602 54.840 0.139 0.000 0.763 42 L CB -0.957 40.999 42.059 -0.172 0.000 0.890 42 L HN 0.303 nan 8.230 nan 0.000 0.434 43 c N -0.201 118.472 118.600 0.121 0.000 2.410 43 c HA -0.141 4.428 4.570 -0.001 0.000 0.281 43 c C 2.261 176.370 174.090 0.033 0.000 1.318 43 c CA 0.875 57.239 56.329 0.059 0.000 1.776 43 c CB -1.202 41.320 42.510 0.020 0.000 1.942 43 c HN 0.604 nan 8.230 nan 0.000 0.508 44 D N 0.432 120.856 120.400 0.041 0.000 2.269 44 D HA -0.073 4.566 4.640 -0.001 0.000 0.208 44 D C 2.070 178.390 176.300 0.033 0.000 0.963 44 D CA 1.518 55.535 54.000 0.028 0.000 0.864 44 D CB -0.168 40.646 40.800 0.023 0.000 0.936 44 D HN 0.569 nan 8.370 nan 0.000 0.505 45 V N -2.604 117.341 119.914 0.052 0.000 3.523 45 V HA 0.562 4.681 4.120 -0.001 0.000 0.255 45 V C 0.824 176.937 176.094 0.031 0.000 1.226 45 V CA 0.485 62.815 62.300 0.051 0.000 1.092 45 V CB 0.305 32.181 31.823 0.088 0.000 0.817 45 V HN 0.043 nan 8.190 nan 0.000 0.458 46 A N 1.491 124.322 122.820 0.018 0.000 3.307 46 A HA 0.696 5.015 4.320 -0.001 0.000 0.289 46 A C -3.018 174.556 177.584 -0.016 0.000 1.138 46 A CA -1.005 51.026 52.037 -0.009 0.000 0.860 46 A CB 0.089 19.072 19.000 -0.029 0.000 1.318 46 A HN 0.342 nan 8.150 nan 0.000 0.551 47 P HA 0.289 nan 4.420 nan 0.000 0.265 47 P C 1.214 178.492 177.300 -0.036 0.000 1.193 47 P CA 2.080 65.170 63.100 -0.018 0.000 0.765 47 P CB 0.857 32.546 31.700 -0.019 0.000 0.823 48 G N 1.153 109.928 108.800 -0.043 0.000 2.205 48 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.261 48 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.261 48 G C 0.238 175.078 174.900 -0.101 0.000 0.980 48 G CA 0.063 45.121 45.100 -0.070 0.000 0.632 48 G HN 0.525 nan 8.290 nan 0.000 0.533 49 K N 0.608 120.953 120.400 -0.091 0.000 2.087 49 K HA 0.790 5.109 4.320 -0.001 0.000 0.255 49 K C 0.017 176.514 176.600 -0.173 0.000 0.988 49 K CA -0.244 55.947 56.287 -0.160 0.000 0.915 49 K CB 1.547 33.963 32.500 -0.140 0.000 1.043 49 K HN 0.150 nan 8.250 nan 0.000 0.457 50 S N 0.823 116.323 115.700 -0.333 0.000 2.595 50 S HA 0.510 4.979 4.470 -0.001 0.000 0.281 50 S C -0.455 173.959 174.600 -0.310 0.000 1.117 50 S CA -0.780 57.191 58.200 -0.382 0.000 0.873 50 S CB 1.211 64.121 63.200 -0.482 0.000 1.108 50 S HN 0.295 nan 8.310 nan 0.000 0.477 51 I N 2.392 122.764 120.570 -0.330 0.000 2.474 51 I HA 0.579 4.748 4.170 -0.001 0.000 0.287 51 I C 0.880 177.066 176.117 0.115 0.000 1.048 51 I CA 0.476 61.653 61.300 -0.205 0.000 1.383 51 I CB 0.204 37.987 38.000 -0.362 0.000 1.412 51 I HN 0.813 nan 8.210 nan 0.000 0.531 52 G N 2.626 111.523 108.800 0.161 0.000 2.473 52 G HA2 0.493 4.452 3.960 -0.001 0.000 0.298 52 G HA3 0.493 4.452 3.960 -0.001 0.000 0.298 52 G C -0.096 174.879 174.900 0.125 0.000 1.575 52 G CA 0.128 45.324 45.100 0.160 0.000 0.846 52 G HN 0.959 nan 8.290 nan 0.000 0.585 53 G N 0.135 109.015 108.800 0.133 0.000 2.255 53 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.196 53 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.196 53 G C -0.090 174.873 174.900 0.106 0.000 0.998 53 G CA 0.346 45.541 45.100 0.159 0.000 0.656 53 G HN 0.807 nan 8.290 nan 0.000 0.490 54 D N 1.088 121.541 120.400 0.088 0.000 2.329 54 D HA 0.400 5.040 4.640 -0.001 0.000 0.246 54 D C 0.996 177.330 176.300 0.058 0.000 1.111 54 D CA -0.240 53.804 54.000 0.074 0.000 0.941 54 D CB 0.997 41.852 40.800 0.092 0.000 1.169 54 D HN 0.047 nan 8.370 nan 0.000 0.441 55 I N 1.572 122.170 120.570 0.047 0.000 2.618 55 I HA -0.021 4.148 4.170 -0.001 0.000 0.284 55 I C 0.235 176.415 176.117 0.104 0.000 1.146 55 I CA 0.121 61.446 61.300 0.042 0.000 1.425 55 I CB -0.555 37.450 38.000 0.008 0.000 1.383 55 I HN 0.201 nan 8.210 nan 0.000 0.562 56 F N 5.634 125.565 119.950 -0.031 0.000 2.411 56 F HA 0.235 4.762 4.527 -0.001 0.000 0.352 56 F C 1.364 177.139 175.800 -0.042 0.000 1.123 56 F CA -0.132 57.841 58.000 -0.044 0.000 1.044 56 F CB 1.691 40.675 39.000 -0.027 0.000 1.135 56 F HN 0.552 nan 8.300 nan 0.000 0.461 57 S N 4.040 119.356 115.700 -0.639 0.000 2.383 57 S HA -0.175 4.294 4.470 -0.001 0.000 0.227 57 S C 1.100 175.339 174.600 -0.602 0.000 1.026 57 S CA 1.662 59.543 58.200 -0.531 0.000 0.981 57 S CB -0.515 62.396 63.200 -0.481 0.000 0.818 57 S HN 0.875 nan 8.310 nan 0.000 0.472 58 N N 0.082 118.133 118.700 -1.081 0.000 2.740 58 N HA -0.163 4.576 4.740 -0.001 0.000 0.248 58 N C 0.697 176.009 175.510 -0.330 0.000 1.062 58 N CA 0.852 53.579 53.050 -0.538 0.000 0.704 58 N CB -1.592 36.716 38.487 -0.299 0.000 0.968 58 N HN 0.288 nan 8.380 nan 0.000 0.547 59 R N 0.033 120.329 120.500 -0.340 0.000 2.119 59 R HA -0.146 4.193 4.340 -0.001 0.000 0.246 59 R C 1.404 177.630 176.300 -0.122 0.000 1.146 59 R CA 2.011 57.991 56.100 -0.200 0.000 0.962 59 R CB -0.727 29.464 30.300 -0.182 0.000 0.863 59 R HN 0.702 nan 8.270 nan 0.000 0.442 60 E N -0.599 119.541 120.200 -0.099 0.000 2.437 60 E HA 0.226 4.576 4.350 -0.001 0.000 0.189 60 E C 1.009 177.578 176.600 -0.052 0.000 1.054 60 E CA 0.268 56.642 56.400 -0.044 0.000 0.874 60 E CB 0.367 30.075 29.700 0.015 0.000 1.011 60 E HN 0.572 nan 8.360 nan 0.000 0.474 61 G N 2.372 111.114 108.800 -0.096 0.000 2.337 61 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.290 61 G HA3 -0.388 3.572 3.960 -0.001 0.000 0.290 61 G C 0.800 175.621 174.900 -0.130 0.000 1.003 61 G CA 0.956 45.990 45.100 -0.110 0.000 0.825 61 G HN 0.310 nan 8.290 nan 0.000 0.509 62 K N -1.249 119.061 120.400 -0.151 0.000 2.365 62 K HA 0.215 4.534 4.320 -0.001 0.000 0.199 62 K C 1.155 177.519 176.600 -0.394 0.000 1.045 62 K CA 0.421 56.624 56.287 -0.140 0.000 0.962 62 K CB 0.142 32.686 32.500 0.074 0.000 0.759 62 K HN 0.463 nan 8.250 nan 0.000 0.469 63 L N 1.460 122.313 121.223 -0.617 0.000 2.331 63 L HA 0.335 4.674 4.340 -0.001 0.000 0.275 63 L C -2.430 174.171 176.870 -0.449 0.000 1.022 63 L CA -2.744 51.540 54.840 -0.927 0.000 0.812 63 L CB 1.240 42.244 42.059 -1.759 0.000 1.257 63 L HN -0.260 nan 8.230 nan 0.000 0.435 64 P HA 0.040 nan 4.420 nan 0.000 0.261 64 P C -0.119 177.291 177.300 0.183 0.000 1.203 64 P CA 0.054 63.166 63.100 0.020 0.000 0.767 64 P CB 0.442 32.215 31.700 0.121 0.000 0.785 65 G N 2.772 111.629 108.800 0.095 0.000 2.477 65 G HA2 0.633 4.592 3.960 -0.001 0.000 0.304 65 G HA3 0.633 4.592 3.960 -0.001 0.000 0.304 65 G C -0.948 173.992 174.900 0.068 0.000 1.175 65 G CA -0.399 44.768 45.100 0.111 0.000 0.907 65 G HN 0.513 nan 8.290 nan 0.000 0.509 66 K N -0.550 119.873 120.400 0.039 0.000 2.622 66 K HA 0.251 4.570 4.320 -0.001 0.000 0.263 66 K C -0.398 176.189 176.600 -0.022 0.000 0.947 66 K CA -0.583 55.705 56.287 0.001 0.000 0.885 66 K CB 1.129 33.621 32.500 -0.012 0.000 1.362 66 K HN 0.799 nan 8.250 nan 0.000 0.413 67 S N 1.629 117.314 115.700 -0.025 0.000 2.516 67 S HA 0.450 4.919 4.470 -0.001 0.000 0.282 67 S C 1.000 175.570 174.600 -0.051 0.000 1.286 67 S CA 0.911 59.091 58.200 -0.033 0.000 1.066 67 S CB 0.734 63.918 63.200 -0.026 0.000 0.884 67 S HN 1.243 nan 8.310 nan 0.000 0.491 68 G N 2.527 111.290 108.800 -0.062 0.000 2.194 68 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.236 68 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.236 68 G C 0.085 174.907 174.900 -0.130 0.000 0.987 68 G CA -0.011 45.039 45.100 -0.084 0.000 0.635 68 G HN 0.927 nan 8.290 nan 0.000 0.520 69 R N 1.710 122.125 120.500 -0.142 0.000 2.221 69 R HA 0.541 4.880 4.340 -0.001 0.000 0.327 69 R C 0.113 176.266 176.300 -0.245 0.000 1.033 69 R CA 0.558 56.513 56.100 -0.242 0.000 0.887 69 R CB 0.447 30.606 30.300 -0.236 0.000 1.057 69 R HN 0.340 nan 8.270 nan 0.000 0.455 70 T N 0.867 115.218 114.554 -0.339 0.000 2.829 70 T HA 0.460 4.809 4.350 -0.001 0.000 0.280 70 T C -0.779 173.682 174.700 -0.398 0.000 0.999 70 T CA -0.753 61.201 62.100 -0.243 0.000 0.983 70 T CB 0.915 69.677 68.868 -0.177 0.000 0.968 70 T HN 0.499 nan 8.240 nan 0.000 0.446 71 W N 1.515 122.727 121.300 -0.148 0.000 2.551 71 W HA 0.703 5.362 4.660 -0.001 0.000 0.330 71 W C 0.685 177.084 176.519 -0.200 0.000 1.063 71 W CA -0.976 56.267 57.345 -0.171 0.000 1.222 71 W CB 1.617 31.052 29.460 -0.041 0.000 1.349 71 W HN 0.521 nan 8.180 nan 0.000 0.536 72 R N 1.380 121.739 120.500 -0.234 0.000 2.854 72 R HA 0.499 4.838 4.340 -0.001 0.000 0.271 72 R C -0.662 175.402 176.300 -0.394 0.000 0.994 72 R CA -1.098 54.765 56.100 -0.395 0.000 0.945 72 R CB 2.525 32.374 30.300 -0.751 0.000 1.194 72 R HN 0.643 nan 8.270 nan 0.000 0.476 73 E N 0.351 120.485 120.200 -0.110 0.000 2.336 73 E HA 0.791 5.141 4.350 -0.001 0.000 0.267 73 E C -1.644 175.045 176.600 0.149 0.000 0.906 73 E CA -1.223 55.209 56.400 0.054 0.000 0.781 73 E CB 2.217 31.998 29.700 0.135 0.000 1.261 73 E HN 0.548 nan 8.360 nan 0.000 0.436 74 A N 1.777 124.693 122.820 0.160 0.000 2.520 74 A HA 0.475 4.794 4.320 -0.001 0.000 0.298 74 A C -1.523 176.124 177.584 0.104 0.000 1.051 74 A CA -0.946 51.128 52.037 0.062 0.000 0.690 74 A CB 1.434 20.295 19.000 -0.231 0.000 1.281 74 A HN 0.628 nan 8.150 nan 0.000 0.402 75 D N 1.089 121.592 120.400 0.172 0.000 2.382 75 D HA 0.481 5.120 4.640 -0.001 0.000 0.245 75 D C -0.022 176.353 176.300 0.125 0.000 1.120 75 D CA 0.508 54.574 54.000 0.110 0.000 0.890 75 D CB 0.680 41.505 40.800 0.042 0.000 1.201 75 D HN 0.276 nan 8.370 nan 0.000 0.433 76 I N 2.201 122.750 120.570 -0.036 0.000 2.646 76 I HA 0.215 4.384 4.170 -0.001 0.000 0.299 76 I C 0.398 176.411 176.117 -0.174 0.000 1.036 76 I CA -0.644 60.529 61.300 -0.213 0.000 1.074 76 I CB 1.464 39.011 38.000 -0.753 0.000 1.258 76 I HN 0.400 nan 8.210 nan 0.000 0.430 77 N N 2.739 121.345 118.700 -0.157 0.000 2.741 77 N HA -0.297 4.442 4.740 -0.001 0.000 0.250 77 N C -0.496 175.003 175.510 -0.018 0.000 1.115 77 N CA 0.622 53.614 53.050 -0.097 0.000 0.724 77 N CB -1.605 36.815 38.487 -0.111 0.000 1.090 77 N HN 0.600 nan 8.380 nan 0.000 0.558 78 Y N 1.749 121.992 120.300 -0.096 0.000 2.393 78 Y HA 0.240 4.789 4.550 -0.001 0.000 0.338 78 Y C 1.836 177.687 175.900 -0.082 0.000 1.029 78 Y CA 0.796 58.850 58.100 -0.075 0.000 1.239 78 Y CB 0.583 38.991 38.460 -0.087 0.000 1.170 78 Y HN 0.194 nan 8.280 nan 0.000 0.515 79 T N 1.648 115.745 114.554 -0.761 0.000 3.146 79 T HA 0.299 4.649 4.350 -0.001 0.000 0.235 79 T C 0.230 174.416 174.700 -0.856 0.000 0.985 79 T CA 0.418 62.163 62.100 -0.591 0.000 1.265 79 T CB -0.113 68.572 68.868 -0.306 0.000 0.946 79 T HN 0.534 nan 8.240 nan 0.000 0.418 80 c N -0.590 117.502 118.600 -0.846 0.000 3.295 80 c HA 0.762 5.331 4.570 -0.001 0.000 0.341 80 c C 0.924 174.872 174.090 -0.237 0.000 1.418 80 c CA -0.141 55.886 56.329 -0.503 0.000 1.240 80 c CB 1.111 43.498 42.510 -0.205 0.000 1.562 80 c HN 1.309 nan 8.230 nan 0.000 0.457 81 G N 0.572 109.372 108.800 -0.001 0.000 2.542 81 G HA2 -0.082 3.877 3.960 -0.001 0.000 0.235 81 G HA3 -0.082 3.877 3.960 -0.001 0.000 0.235 81 G C -0.597 174.400 174.900 0.162 0.000 1.286 81 G CA -0.151 44.975 45.100 0.044 0.000 0.904 81 G HN 0.763 nan 8.290 nan 0.000 0.577 82 F N 1.820 121.914 119.950 0.240 0.000 2.444 82 F HA 0.521 5.047 4.527 -0.001 0.000 0.331 82 F C 1.825 177.826 175.800 0.334 0.000 1.167 82 F CA 0.063 58.220 58.000 0.262 0.000 1.262 82 F CB 0.500 39.602 39.000 0.170 0.000 1.196 82 F HN 0.453 nan 8.300 nan 0.000 0.583 83 R N 1.493 122.278 120.500 0.475 0.000 2.694 83 R HA 0.094 4.433 4.340 -0.001 0.000 0.268 83 R C 0.105 176.596 176.300 0.319 0.000 1.061 83 R CA -0.488 55.817 56.100 0.342 0.000 1.133 83 R CB 0.214 30.649 30.300 0.225 0.000 1.020 83 R HN 0.697 nan 8.270 nan 0.000 0.475 84 N N -0.671 118.189 118.700 0.267 0.000 2.531 84 N HA 0.041 4.780 4.740 -0.001 0.000 0.301 84 N C -0.016 175.595 175.510 0.168 0.000 1.310 84 N CA -0.615 52.550 53.050 0.191 0.000 0.949 84 N CB 0.241 38.821 38.487 0.153 0.000 1.111 84 N HN 0.453 nan 8.380 nan 0.000 0.565 85 S N -3.035 112.736 115.700 0.118 0.000 2.602 85 S HA 0.256 4.725 4.470 -0.001 0.000 0.240 85 S C -0.937 173.635 174.600 -0.047 0.000 0.992 85 S CA -0.696 57.557 58.200 0.088 0.000 0.971 85 S CB -0.550 62.722 63.200 0.120 0.000 0.855 85 S HN 0.435 nan 8.310 nan 0.000 0.481 86 D N 2.801 123.197 120.400 -0.007 0.000 2.280 86 D HA 0.494 5.133 4.640 -0.001 0.000 0.236 86 D C 0.069 176.354 176.300 -0.025 0.000 1.082 86 D CA -0.207 53.818 54.000 0.041 0.000 0.834 86 D CB 0.926 41.736 40.800 0.018 0.000 1.100 86 D HN 0.145 nan 8.370 nan 0.000 0.486 87 R N 1.616 122.137 120.500 0.034 0.000 2.771 87 R HA 0.594 4.933 4.340 -0.001 0.000 0.274 87 R C -0.699 175.771 176.300 0.283 0.000 0.987 87 R CA -0.917 55.203 56.100 0.033 0.000 0.908 87 R CB 2.292 32.477 30.300 -0.193 0.000 1.213 87 R HN 0.423 nan 8.270 nan 0.000 0.468 88 I N 1.657 122.383 120.570 0.260 0.000 2.474 88 I HA 0.417 4.586 4.170 -0.001 0.000 0.294 88 I C -1.327 174.983 176.117 0.322 0.000 1.005 88 I CA -0.965 60.551 61.300 0.361 0.000 1.113 88 I CB 1.326 39.543 38.000 0.361 0.000 1.289 88 I HN 0.387 nan 8.210 nan 0.000 0.436 89 L N 8.391 129.829 121.223 0.358 0.000 2.362 89 L HA 0.510 4.849 4.340 -0.001 0.000 0.275 89 L C -1.344 175.880 176.870 0.589 0.000 0.998 89 L CA -0.451 54.581 54.840 0.320 0.000 0.820 89 L CB 1.605 43.698 42.059 0.057 0.000 1.270 89 L HN 0.501 nan 8.230 nan 0.000 0.415 90 Y N 0.445 121.001 120.300 0.426 0.000 2.457 90 Y HA 0.845 5.394 4.550 -0.001 0.000 0.343 90 Y C -0.242 175.622 175.900 -0.060 0.000 0.994 90 Y CA -1.256 57.011 58.100 0.277 0.000 1.031 90 Y CB 1.336 39.946 38.460 0.251 0.000 1.246 90 Y HN 0.543 nan 8.280 nan 0.000 0.449 91 S N 0.501 115.894 115.700 -0.513 0.000 2.713 91 S HA 0.305 4.774 4.470 -0.001 0.000 0.283 91 S C 0.918 174.999 174.600 -0.863 0.000 1.161 91 S CA -0.184 57.372 58.200 -1.073 0.000 0.999 91 S CB 1.266 63.519 63.200 -1.577 0.000 1.039 91 S HN 1.079 nan 8.310 nan 0.000 0.548 92 S N -0.175 115.025 115.700 -0.835 0.000 2.474 92 S HA -0.118 4.351 4.470 -0.001 0.000 0.235 92 S C 0.734 174.739 174.600 -0.991 0.000 0.997 92 S CA 0.920 58.620 58.200 -0.833 0.000 0.949 92 S CB -0.749 62.146 63.200 -0.509 0.000 0.766 92 S HN 0.881 nan 8.310 nan 0.000 0.517 93 D N -0.881 119.055 120.400 -0.774 0.000 2.463 93 D HA 0.065 4.704 4.640 -0.001 0.000 0.224 93 D C -0.365 175.787 176.300 -0.246 0.000 1.174 93 D CA -0.808 52.905 54.000 -0.477 0.000 0.829 93 D CB -1.437 39.219 40.800 -0.240 0.000 0.993 93 D HN 0.596 nan 8.370 nan 0.000 0.497 94 W N 0.380 121.649 121.300 -0.052 0.000 4.949 94 W HA -0.224 4.435 4.660 -0.000 0.000 0.380 94 W C -0.507 176.053 176.519 0.069 0.000 1.446 94 W CA -0.424 56.945 57.345 0.040 0.000 0.869 94 W CB -2.224 27.288 29.460 0.087 0.000 2.591 94 W HN 0.066 nan 8.180 nan 0.000 1.398 95 L N 1.894 123.207 121.223 0.150 0.000 2.375 95 L HA 0.566 4.906 4.340 -0.001 0.000 0.271 95 L C 0.873 177.999 176.870 0.426 0.000 1.107 95 L CA -1.010 53.995 54.840 0.275 0.000 0.806 95 L CB 0.556 42.796 42.059 0.302 0.000 1.146 95 L HN -0.101 nan 8.230 nan 0.000 0.447 96 I N 2.138 122.967 120.570 0.432 0.000 2.498 96 I HA 0.389 4.559 4.170 -0.001 0.000 0.290 96 I C -0.898 175.415 176.117 0.327 0.000 1.032 96 I CA -0.515 61.052 61.300 0.446 0.000 1.073 96 I CB 1.637 39.813 38.000 0.294 0.000 1.251 96 I HN 0.429 nan 8.210 nan 0.000 0.426 97 Y N 4.308 124.781 120.300 0.288 0.000 2.570 97 Y HA 0.548 5.098 4.550 -0.001 0.000 0.345 97 Y C 0.083 176.078 175.900 0.159 0.000 1.014 97 Y CA -0.799 57.407 58.100 0.177 0.000 1.063 97 Y CB 2.368 40.884 38.460 0.093 0.000 1.272 97 Y HN 0.502 nan 8.280 nan 0.000 0.477 98 K N -0.449 120.059 120.400 0.179 0.000 2.395 98 K HA 0.852 5.171 4.320 -0.001 0.000 0.247 98 K C -1.365 175.242 176.600 0.012 0.000 0.973 98 K CA -0.898 55.409 56.287 0.033 0.000 0.828 98 K CB 2.456 34.653 32.500 -0.505 0.000 1.272 98 K HN 0.540 nan 8.250 nan 0.000 0.439 99 T N -0.019 114.517 114.554 -0.029 0.000 2.952 99 T HA 0.323 4.672 4.350 -0.001 0.000 0.305 99 T C -0.361 174.293 174.700 -0.077 0.000 1.064 99 T CA -0.356 61.619 62.100 -0.209 0.000 1.008 99 T CB 1.468 70.026 68.868 -0.517 0.000 1.078 99 T HN 0.813 nan 8.240 nan 0.000 0.459 100 T N -0.007 114.485 114.554 -0.102 0.000 3.170 100 T HA 0.279 4.628 4.350 -0.001 0.000 0.288 100 T C 0.064 174.739 174.700 -0.041 0.000 0.992 100 T CA 0.004 62.106 62.100 0.004 0.000 0.909 100 T CB -0.043 68.845 68.868 0.034 0.000 1.133 100 T HN 0.620 nan 8.240 nan 0.000 0.530 101 D N 0.047 120.376 120.400 -0.118 0.000 2.837 101 D HA 0.096 4.736 4.640 -0.001 0.000 0.340 101 D C 0.156 176.454 176.300 -0.003 0.000 1.451 101 D CA -0.566 53.401 54.000 -0.055 0.000 0.798 101 D CB -1.170 39.590 40.800 -0.067 0.000 1.169 101 D HN 0.386 nan 8.370 nan 0.000 0.449 102 H N 1.096 120.050 119.070 -0.193 0.000 2.827 102 H HA -0.256 4.300 4.556 -0.001 0.000 0.330 102 H C -0.551 174.767 175.328 -0.016 0.000 1.236 102 H CA 1.046 56.986 56.048 -0.180 0.000 1.165 102 H CB -1.494 28.290 29.762 0.037 0.000 1.532 102 H HN 0.428 nan 8.280 nan 0.000 0.434 103 Y N -2.023 118.128 120.300 -0.247 0.000 4.324 103 Y HA -0.389 4.160 4.550 -0.001 0.000 0.224 103 Y C 1.783 177.492 175.900 -0.319 0.000 1.113 103 Y CA 1.460 59.365 58.100 -0.326 0.000 1.887 103 Y CB -1.945 36.568 38.460 0.089 0.000 1.602 103 Y HN 0.530 nan 8.280 nan 0.000 0.654 104 Q N 0.098 119.790 119.800 -0.180 0.000 2.062 104 Q HA -0.002 4.337 4.340 -0.001 0.000 0.196 104 Q C 1.170 177.052 176.000 -0.197 0.000 0.967 104 Q CA 1.695 57.450 55.803 -0.079 0.000 0.832 104 Q CB 0.254 28.977 28.738 -0.024 0.000 0.899 104 Q HN 0.618 nan 8.270 nan 0.000 0.442 105 T N -2.037 112.277 114.554 -0.400 0.000 2.906 105 T HA 0.651 5.000 4.350 -0.001 0.000 0.295 105 T C -0.852 173.467 174.700 -0.636 0.000 1.075 105 T CA -0.802 61.106 62.100 -0.319 0.000 1.005 105 T CB 1.356 70.156 68.868 -0.113 0.000 1.136 105 T HN -0.035 nan 8.240 nan 0.000 0.498 106 F N 0.034 119.994 119.950 0.018 0.000 2.565 106 F HA 0.645 5.171 4.527 -0.001 0.000 0.313 106 F C 0.165 176.031 175.800 0.110 0.000 1.091 106 F CA -0.751 57.283 58.000 0.057 0.000 0.915 106 F CB 2.884 41.910 39.000 0.043 0.000 1.208 106 F HN 0.639 nan 8.300 nan 0.000 0.453 107 T N 1.887 116.586 114.554 0.242 0.000 2.841 107 T HA 0.263 4.613 4.350 -0.001 0.000 0.285 107 T C -0.645 173.949 174.700 -0.176 0.000 0.991 107 T CA -0.989 61.136 62.100 0.043 0.000 0.966 107 T CB 1.618 70.444 68.868 -0.069 0.000 0.962 107 T HN 0.481 nan 8.240 nan 0.000 0.438 108 K N 3.060 123.150 120.400 -0.516 0.000 2.412 108 K HA 0.240 4.559 4.320 -0.001 0.000 0.281 108 K C 0.719 177.059 176.600 -0.433 0.000 1.027 108 K CA -0.045 55.615 56.287 -1.044 0.000 0.989 108 K CB 0.188 32.233 32.500 -0.759 0.000 0.935 108 K HN 0.735 nan 8.250 nan 0.000 0.475 109 I N 0.327 120.710 120.570 -0.312 0.000 4.526 109 I HA 0.281 4.450 4.170 -0.001 0.000 0.330 109 I C 0.194 176.277 176.117 -0.056 0.000 1.323 109 I CA -0.649 60.570 61.300 -0.136 0.000 1.218 109 I CB 0.425 38.371 38.000 -0.090 0.000 1.233 109 I HN 0.299 nan 8.210 nan 0.000 0.430 110 R N 0.000 120.477 120.500 -0.038 0.000 2.786 110 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 110 R CA 0.000 56.117 56.100 0.029 0.000 0.921 110 R CB 0.000 30.351 30.300 0.084 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535