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 3cbi_1_C DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.674 174.600 0.123 0.000 1.055 1 S CA 0.000 58.247 58.200 0.078 0.000 1.107 1 S CB 0.000 63.211 63.200 0.018 0.000 0.593 2 L N 0.950 122.265 121.223 0.153 0.000 2.151 2 L HA -0.059 4.282 4.340 0.002 0.000 0.215 2 L C 2.074 179.002 176.870 0.098 0.000 1.084 2 L CA 1.891 56.830 54.840 0.165 0.000 0.764 2 L CB -0.830 41.289 42.059 0.100 0.000 0.891 2 L HN 0.789 nan 8.230 nan 0.000 0.435 3 L N -0.685 120.563 121.223 0.041 0.000 2.043 3 L HA -0.250 4.091 4.340 0.002 0.000 0.212 3 L C 2.459 179.336 176.870 0.012 0.000 1.075 3 L CA 1.855 56.700 54.840 0.009 0.000 0.752 3 L CB -0.899 41.146 42.059 -0.023 0.000 0.891 3 L HN 0.380 nan 8.230 nan 0.000 0.432 4 E N -2.248 117.931 120.200 -0.034 0.000 2.057 4 E HA -0.116 4.235 4.350 0.002 0.000 0.190 4 E C 1.938 178.628 176.600 0.150 0.000 0.969 4 E CA 0.529 56.889 56.400 -0.066 0.000 0.812 4 E CB -0.406 28.880 29.700 -0.690 0.000 0.777 4 E HN 0.229 nan 8.360 nan 0.000 0.455 5 F N 1.357 121.325 119.950 0.029 0.000 2.171 5 F HA -0.004 4.524 4.527 0.003 0.000 0.300 5 F C 2.045 177.854 175.800 0.016 0.000 1.090 5 F CA 1.550 59.584 58.000 0.056 0.000 1.293 5 F CB -0.835 38.236 39.000 0.120 0.000 1.013 5 F HN 0.065 nan 8.300 nan 0.000 0.486 6 G N -0.375 108.471 108.800 0.076 0.000 2.422 6 G HA2 -0.314 3.647 3.960 0.002 0.000 0.218 6 G HA3 -0.314 3.647 3.960 0.002 0.000 0.218 6 G C 1.815 176.705 174.900 -0.016 0.000 1.146 6 G CA 0.833 45.900 45.100 -0.056 0.000 0.769 6 G HN 0.380 nan 8.290 nan 0.000 0.547 7 K N -0.485 119.956 120.400 0.069 0.000 2.103 7 K HA 0.123 4.444 4.320 0.002 0.000 0.204 7 K C 2.573 179.252 176.600 0.132 0.000 1.052 7 K CA 0.717 57.070 56.287 0.110 0.000 0.945 7 K CB -0.192 32.417 32.500 0.182 0.000 0.722 7 K HN 0.275 nan 8.250 nan 0.000 0.443 8 M N 0.545 120.215 119.600 0.117 0.000 2.059 8 M HA -0.193 4.288 4.480 0.002 0.000 0.259 8 M C 1.883 178.188 176.300 0.009 0.000 1.072 8 M CA 1.284 56.614 55.300 0.051 0.000 1.117 8 M CB -0.261 32.328 32.600 -0.017 0.000 1.320 8 M HN 0.131 nan 8.290 nan 0.000 0.408 9 I N 0.314 120.842 120.570 -0.070 0.000 2.194 9 I HA -0.282 3.889 4.170 0.002 0.000 0.246 9 I C 2.420 178.469 176.117 -0.113 0.000 1.093 9 I CA 1.478 62.679 61.300 -0.166 0.000 1.355 9 I CB -1.547 36.221 38.000 -0.386 0.000 1.046 9 I HN 0.335 nan 8.210 nan 0.000 0.413 10 L N 1.202 122.386 121.223 -0.066 0.000 2.056 10 L HA -0.128 4.212 4.340 0.002 0.000 0.207 10 L C 2.276 179.144 176.870 -0.003 0.000 1.078 10 L CA 1.724 56.544 54.840 -0.034 0.000 0.749 10 L CB -0.772 41.279 42.059 -0.013 0.000 0.901 10 L HN 0.263 nan 8.230 nan 0.000 0.433 11 E N -0.812 119.405 120.200 0.029 0.000 2.478 11 E HA -0.116 4.234 4.350 0.002 0.000 0.198 11 E C 1.263 177.883 176.600 0.034 0.000 1.046 11 E CA 0.573 57.002 56.400 0.048 0.000 0.870 11 E CB 0.123 29.884 29.700 0.102 0.000 0.818 11 E HN 0.571 nan 8.360 nan 0.000 0.527 12 E N -0.469 119.739 120.200 0.014 0.000 2.453 12 E HA 0.016 4.367 4.350 0.002 0.000 0.211 12 E C 1.343 177.947 176.600 0.007 0.000 0.897 12 E CA 0.876 57.284 56.400 0.013 0.000 1.063 12 E CB 1.125 30.832 29.700 0.013 0.000 1.080 12 E HN 0.246 nan 8.360 nan 0.000 0.512 13 T N -2.235 112.309 114.554 -0.018 0.000 3.144 13 T HA 0.413 4.764 4.350 0.002 0.000 0.290 13 T C 0.959 175.639 174.700 -0.033 0.000 0.966 13 T CA 0.176 62.265 62.100 -0.018 0.000 0.907 13 T CB 0.939 69.789 68.868 -0.030 0.000 1.152 13 T HN 0.205 nan 8.240 nan 0.000 0.532 17 L N 2.108 123.329 121.223 -0.003 0.000 2.257 17 L HA 0.300 4.641 4.340 0.002 0.000 0.290 17 L C 1.405 178.282 176.870 0.011 0.000 1.044 17 L CA -0.239 54.597 54.840 -0.007 0.000 0.810 17 L CB 1.322 43.383 42.059 0.002 0.000 1.193 17 L HN 0.979 nan 8.230 nan 0.000 0.425 18 A N 3.669 126.459 122.820 -0.049 0.000 1.940 18 A HA -0.245 4.076 4.320 0.002 0.000 0.221 18 A C 1.983 179.580 177.584 0.020 0.000 1.190 18 A CA 2.044 54.039 52.037 -0.070 0.000 0.647 18 A CB -0.407 18.487 19.000 -0.177 0.000 0.821 18 A HN 0.744 nan 8.150 nan 0.000 0.457 19 I N 0.023 120.603 120.570 0.016 0.000 2.162 19 I HA -0.068 4.103 4.170 0.002 0.000 0.238 19 I C -0.742 175.411 176.117 0.060 0.000 1.076 19 I CA 1.328 62.649 61.300 0.035 0.000 1.353 19 I CB -0.499 37.515 38.000 0.023 0.000 1.063 19 I HN 0.233 nan 8.210 nan 0.000 0.408 20 P HA 0.071 nan 4.420 nan 0.000 0.245 20 P C 1.455 178.807 177.300 0.088 0.000 1.206 20 P CA 0.895 64.036 63.100 0.068 0.000 0.781 20 P CB 0.370 32.101 31.700 0.052 0.000 0.994 21 S N -1.331 114.429 115.700 0.099 0.000 2.387 21 S HA 0.054 4.525 4.470 0.002 0.000 0.221 21 S C 1.284 175.889 174.600 0.009 0.000 1.041 21 S CA 0.720 58.980 58.200 0.099 0.000 0.959 21 S CB -0.440 62.824 63.200 0.106 0.000 0.843 21 S HN 0.174 nan 8.310 nan 0.000 0.488 22 Y N 0.404 120.696 120.300 -0.013 0.000 2.430 22 Y HA 0.219 4.769 4.550 0.001 0.000 0.248 22 Y C 2.385 178.283 175.900 -0.003 0.000 1.108 22 Y CA 0.273 58.317 58.100 -0.093 0.000 1.264 22 Y CB 0.109 38.356 38.460 -0.355 0.000 1.172 22 Y HN 0.305 nan 8.280 nan 0.000 0.520 23 S N 0.367 116.151 115.700 0.140 0.000 2.465 23 S HA -0.121 4.349 4.470 0.002 0.000 0.241 23 S C 0.911 175.589 174.600 0.131 0.000 1.000 23 S CA 1.169 59.427 58.200 0.096 0.000 0.964 23 S CB -0.406 62.831 63.200 0.061 0.000 0.763 23 S HN 0.293 nan 8.310 nan 0.000 0.512 24 S N -0.757 115.053 115.700 0.183 0.000 2.730 24 S HA 0.293 4.764 4.470 0.002 0.000 0.150 24 S C -0.998 173.729 174.600 0.211 0.000 1.139 24 S CA -0.864 57.482 58.200 0.242 0.000 1.155 24 S CB -0.963 62.398 63.200 0.269 0.000 1.682 24 S HN 0.411 nan 8.310 nan 0.000 0.452 25 Y N 2.554 122.885 120.300 0.051 0.000 2.323 25 Y HA 0.607 5.158 4.550 0.001 0.000 0.331 25 Y C 1.180 177.056 175.900 -0.040 0.000 1.092 25 Y CA 1.351 59.424 58.100 -0.046 0.000 1.150 25 Y CB 0.871 39.203 38.460 -0.212 0.000 1.200 25 Y HN 0.962 nan 8.280 nan 0.000 0.472 26 G N 2.928 111.538 108.800 -0.317 0.000 2.627 26 G HA2 -0.363 3.598 3.960 0.002 0.000 0.312 26 G HA3 -0.363 3.598 3.960 0.002 0.000 0.312 26 G C 0.788 175.640 174.900 -0.081 0.000 1.299 26 G CA 0.447 45.304 45.100 -0.405 0.000 0.989 26 G HN 0.885 nan 8.290 nan 0.000 0.547 27 c N -1.474 117.093 118.600 -0.055 0.000 2.912 27 c HA 0.475 5.046 4.570 0.002 0.000 0.274 27 c C 1.888 175.859 174.090 -0.199 0.000 1.248 27 c CA 1.036 57.313 56.329 -0.087 0.000 1.694 27 c CB -0.897 41.514 42.510 -0.165 0.000 2.024 27 c HN 0.501 nan 8.230 nan 0.000 0.605 28 Y N -1.213 119.200 120.300 0.188 0.000 2.430 28 Y HA 0.243 4.793 4.550 0.001 0.000 0.254 28 Y C 1.484 177.540 175.900 0.261 0.000 1.088 28 Y CA -0.417 57.829 58.100 0.243 0.000 1.267 28 Y CB -0.235 38.388 38.460 0.271 0.000 1.204 28 Y HN 0.065 nan 8.280 nan 0.000 0.515 29 c N 2.158 120.985 118.600 0.379 0.000 2.662 29 c HA 0.387 4.957 4.570 0.002 0.000 0.402 29 c C 1.711 175.956 174.090 0.259 0.000 1.397 29 c CA 1.106 57.631 56.329 0.327 0.000 1.575 29 c CB -1.128 41.561 42.510 0.298 0.000 2.406 29 c HN 0.976 nan 8.230 nan 0.000 0.609 30 G N 3.254 112.178 108.800 0.206 0.000 3.586 30 G HA2 -0.275 3.685 3.960 0.002 0.000 0.212 30 G HA3 -0.275 3.685 3.960 0.002 0.000 0.212 30 G C 0.516 175.384 174.900 -0.054 0.000 1.411 30 G CA 0.444 45.550 45.100 0.011 0.000 0.898 30 G HN 0.612 nan 8.290 nan 0.000 0.575 31 W N 0.276 121.676 121.300 0.166 0.000 2.283 31 W HA 0.451 5.111 4.660 0.001 0.000 0.292 31 W C 2.217 178.824 176.519 0.146 0.000 0.960 31 W CA 2.145 59.569 57.345 0.132 0.000 1.255 31 W CB -0.497 29.010 29.460 0.078 0.000 1.252 31 W HN 1.162 nan 8.180 nan 0.000 0.479 32 G N -2.088 106.951 108.800 0.399 0.000 3.815 32 G HA2 0.281 4.242 3.960 0.002 0.000 0.112 32 G HA3 0.281 4.242 3.960 0.002 0.000 0.112 32 G C 0.774 175.659 174.900 -0.026 0.000 2.124 32 G CA 0.101 45.369 45.100 0.280 0.000 0.991 32 G HN 1.062 nan 8.290 nan 0.000 0.287 33 G N 1.065 109.903 108.800 0.063 0.000 2.564 33 G HA2 0.046 4.007 3.960 0.002 0.000 0.309 33 G HA3 0.046 4.007 3.960 0.002 0.000 0.309 33 G C 0.283 175.129 174.900 -0.089 0.000 1.320 33 G CA 1.787 46.868 45.100 -0.032 0.000 0.941 33 G HN 1.395 nan 8.290 nan 0.000 0.543 34 K N -0.400 119.931 120.400 -0.115 0.000 2.401 34 K HA 0.855 5.176 4.320 0.002 0.000 0.255 34 K C 0.583 177.116 176.600 -0.112 0.000 1.062 34 K CA -0.024 56.243 56.287 -0.034 0.000 0.999 34 K CB 0.255 32.780 32.500 0.041 0.000 1.415 34 K HN 2.528 nan 8.250 nan 0.000 0.576 35 G N -0.605 108.226 108.800 0.051 0.000 2.662 35 G HA2 -0.060 3.901 3.960 0.002 0.000 0.686 35 G HA3 -0.060 3.901 3.960 0.002 0.000 0.686 35 G C -0.908 174.090 174.900 0.164 0.000 1.271 35 G CA -0.659 44.475 45.100 0.057 0.000 0.816 35 G HN 0.588 nan 8.290 nan 0.000 0.608 36 T N 2.812 117.408 114.554 0.070 0.000 2.897 36 T HA 0.581 4.932 4.350 0.002 0.000 0.294 36 T C -2.100 172.623 174.700 0.038 0.000 1.004 36 T CA -0.560 61.547 62.100 0.011 0.000 1.106 36 T CB 1.506 70.352 68.868 -0.036 0.000 0.949 36 T HN 0.503 nan 8.240 nan 0.000 0.520 37 P HA 0.198 nan 4.420 nan 0.000 0.271 37 P C 0.794 178.019 177.300 -0.126 0.000 1.218 37 P CA -0.498 62.608 63.100 0.011 0.000 0.780 37 P CB 0.714 32.374 31.700 -0.067 0.000 0.901 38 K N 1.371 121.613 120.400 -0.263 0.000 2.044 38 K HA -0.006 4.315 4.320 0.002 0.000 0.204 38 K C 0.532 176.940 176.600 -0.321 0.000 1.049 38 K CA 1.642 57.637 56.287 -0.488 0.000 0.945 38 K CB -0.338 31.431 32.500 -1.218 0.000 0.724 38 K HN 0.678 nan 8.250 nan 0.000 0.440 39 D N -2.784 117.484 120.400 -0.220 0.000 2.744 39 D HA 0.365 5.006 4.640 0.002 0.000 0.304 39 D C 0.618 176.917 176.300 -0.002 0.000 1.179 39 D CA -0.172 53.793 54.000 -0.058 0.000 1.024 39 D CB 0.260 41.080 40.800 0.034 0.000 1.453 39 D HN -0.088 nan 8.370 nan 0.000 0.529 40 A N -0.219 122.618 122.820 0.029 0.000 1.884 40 A HA -0.210 4.110 4.320 0.002 0.000 0.219 40 A C 2.037 179.667 177.584 0.077 0.000 1.197 40 A CA 2.891 54.957 52.037 0.049 0.000 0.637 40 A CB -1.668 17.368 19.000 0.060 0.000 0.827 40 A HN 0.629 nan 8.150 nan 0.000 0.450 41 T N -0.533 114.051 114.554 0.051 0.000 2.720 41 T HA -0.169 4.182 4.350 0.002 0.000 0.268 41 T C 1.712 176.456 174.700 0.074 0.000 1.037 41 T CA 1.784 63.893 62.100 0.015 0.000 1.144 41 T CB -0.462 68.155 68.868 -0.419 0.000 0.864 41 T HN 0.560 nan 8.240 nan 0.000 0.444 42 D N 0.485 120.933 120.400 0.081 0.000 2.178 42 D HA -0.034 4.607 4.640 0.002 0.000 0.201 42 D C 2.356 178.769 176.300 0.188 0.000 0.980 42 D CA 0.859 54.957 54.000 0.163 0.000 0.842 42 D CB -0.047 40.795 40.800 0.071 0.000 0.948 42 D HN 0.284 nan 8.370 nan 0.000 0.472 43 R N -0.653 119.919 120.500 0.120 0.000 2.115 43 R HA -0.037 4.304 4.340 0.002 0.000 0.230 43 R C 2.507 178.912 176.300 0.174 0.000 1.111 43 R CA 0.870 57.043 56.100 0.122 0.000 0.976 43 R CB -0.403 29.928 30.300 0.052 0.000 0.870 43 R HN 0.282 nan 8.270 nan 0.000 0.445 44 c N -0.198 118.510 118.600 0.180 0.000 2.432 44 c HA -0.158 4.413 4.570 0.002 0.000 0.277 44 c C 2.883 177.066 174.090 0.154 0.000 1.249 44 c CA 0.394 56.807 56.329 0.140 0.000 1.725 44 c CB -0.783 41.852 42.510 0.209 0.000 2.028 44 c HN 0.620 nan 8.230 nan 0.000 0.477 45 c N -0.077 118.701 118.600 0.296 0.000 2.440 45 c HA -0.091 4.480 4.570 0.002 0.000 0.278 45 c C 2.399 176.613 174.090 0.206 0.000 1.295 45 c CA 0.739 57.249 56.329 0.300 0.000 1.738 45 c CB -1.706 41.044 42.510 0.399 0.000 1.987 45 c HN 0.676 nan 8.230 nan 0.000 0.492 46 F N 2.107 122.048 119.950 -0.015 0.000 2.069 46 F HA -0.187 4.341 4.527 0.001 0.000 0.298 46 F C 2.232 177.907 175.800 -0.208 0.000 1.113 46 F CA 2.005 59.787 58.000 -0.365 0.000 1.214 46 F CB -0.672 37.975 39.000 -0.587 0.000 0.978 46 F HN 0.045 nan 8.300 nan 0.000 0.474 47 V N 0.705 120.511 119.914 -0.179 0.000 2.295 47 V HA -0.351 3.769 4.120 0.002 0.000 0.246 47 V C 2.582 178.517 176.094 -0.266 0.000 1.049 47 V CA 2.348 64.488 62.300 -0.266 0.000 1.024 47 V CB -1.157 30.633 31.823 -0.055 0.000 0.648 47 V HN 0.553 nan 8.190 nan 0.000 0.447 48 H N 0.201 119.109 119.070 -0.270 0.000 2.289 48 H HA -0.230 4.327 4.556 0.002 0.000 0.294 48 H C 2.238 177.305 175.328 -0.434 0.000 1.095 48 H CA 2.328 58.158 56.048 -0.364 0.000 1.256 48 H CB -0.056 29.517 29.762 -0.315 0.000 1.359 48 H HN 0.438 nan 8.280 nan 0.000 0.487 49 D N 0.208 120.465 120.400 -0.239 0.000 2.092 49 D HA -0.162 4.479 4.640 0.002 0.000 0.193 49 D C 2.579 178.701 176.300 -0.297 0.000 0.994 49 D CA 1.327 55.189 54.000 -0.229 0.000 0.828 49 D CB -0.814 39.973 40.800 -0.021 0.000 0.963 49 D HN 0.388 nan 8.370 nan 0.000 0.450 50 c N 0.662 118.988 118.600 -0.457 0.000 2.385 50 c HA -0.221 4.350 4.570 0.002 0.000 0.275 50 c C 3.100 177.044 174.090 -0.243 0.000 1.207 50 c CA 0.505 56.594 56.329 -0.401 0.000 1.760 50 c CB -1.123 41.056 42.510 -0.552 0.000 2.051 50 c HN 0.515 nan 8.230 nan 0.000 0.467 51 c N -0.416 118.025 118.600 -0.265 0.000 2.413 51 c HA -0.157 4.414 4.570 0.002 0.000 0.276 51 c C 2.624 176.666 174.090 -0.080 0.000 1.236 51 c CA 1.101 57.315 56.329 -0.191 0.000 1.735 51 c CB -1.546 40.812 42.510 -0.252 0.000 2.031 51 c HN 0.663 nan 8.230 nan 0.000 0.474 52 Y N 1.396 121.513 120.300 -0.305 0.000 2.274 52 Y HA 0.024 4.575 4.550 0.001 0.000 0.290 52 Y C 2.651 178.459 175.900 -0.154 0.000 1.145 52 Y CA 1.133 59.085 58.100 -0.246 0.000 1.203 52 Y CB -1.555 36.753 38.460 -0.253 0.000 0.984 52 Y HN 0.450 nan 8.280 nan 0.000 0.533 53 G N 0.493 109.304 108.800 0.019 0.000 2.476 53 G HA2 -0.319 3.642 3.960 0.002 0.000 0.218 53 G HA3 -0.319 3.642 3.960 0.002 0.000 0.218 53 G C 1.588 176.474 174.900 -0.023 0.000 1.164 53 G CA 1.166 46.261 45.100 -0.008 0.000 0.768 53 G HN 0.338 nan 8.290 nan 0.000 0.560 54 N N 0.414 119.090 118.700 -0.040 0.000 2.443 54 N HA -0.026 4.715 4.740 0.002 0.000 0.184 54 N C 0.821 176.303 175.510 -0.046 0.000 1.037 54 N CA 0.398 53.422 53.050 -0.043 0.000 0.896 54 N CB -0.155 38.300 38.487 -0.053 0.000 0.959 54 N HN 0.296 nan 8.380 nan 0.000 0.442 55 L N 2.381 123.572 121.223 -0.054 0.000 2.397 55 L HA 0.319 4.660 4.340 0.002 0.000 0.263 55 L C -2.090 174.739 176.870 -0.067 0.000 1.136 55 L CA -1.630 53.164 54.840 -0.076 0.000 1.019 55 L CB 0.490 42.473 42.059 -0.126 0.000 1.352 55 L HN -0.118 nan 8.230 nan 0.000 0.420 68 P HA -0.102 nan 4.420 nan 0.000 0.223 68 P C 1.032 178.210 177.300 -0.204 0.000 1.151 68 P CA 1.044 63.848 63.100 -0.493 0.000 0.787 68 P CB 0.686 31.564 31.700 -1.372 0.000 0.788 69 K N 0.317 120.657 120.400 -0.099 0.000 2.228 69 K HA -0.008 4.313 4.320 0.002 0.000 0.202 69 K C 1.848 178.452 176.600 0.006 0.000 1.051 69 K CA 1.511 57.801 56.287 0.004 0.000 0.960 69 K CB 0.048 32.559 32.500 0.019 0.000 0.743 69 K HN 0.155 nan 8.250 nan 0.000 0.458 70 S N -0.881 114.810 115.700 -0.016 0.000 2.780 70 S HA 0.118 4.589 4.470 0.002 0.000 0.248 70 S C -0.246 174.350 174.600 -0.007 0.000 1.036 70 S CA -0.695 57.502 58.200 -0.005 0.000 1.061 70 S CB 0.372 63.570 63.200 -0.003 0.000 1.037 70 S HN 0.025 nan 8.310 nan 0.000 0.584 71 D N 1.998 122.393 120.400 -0.008 0.000 2.277 71 D HA 0.450 5.091 4.640 0.002 0.000 0.250 71 D C -0.265 176.056 176.300 0.035 0.000 1.032 71 D CA -0.349 53.658 54.000 0.011 0.000 0.947 71 D CB 1.266 42.070 40.800 0.007 0.000 1.159 71 D HN 0.307 nan 8.370 nan 0.000 0.460 72 R N 1.196 121.717 120.500 0.034 0.000 2.803 72 R HA 0.565 4.906 4.340 0.002 0.000 0.276 72 R C -0.860 175.486 176.300 0.076 0.000 0.978 72 R CA -0.915 55.171 56.100 -0.024 0.000 0.939 72 R CB 1.743 32.011 30.300 -0.053 0.000 1.179 72 R HN 0.501 nan 8.270 nan 0.000 0.472 73 Y N -1.961 118.364 120.300 0.042 0.000 2.644 73 Y HA 0.551 5.102 4.550 0.002 0.000 0.338 73 Y C -1.385 174.573 175.900 0.096 0.000 1.119 73 Y CA -1.479 56.652 58.100 0.051 0.000 1.060 73 Y CB 1.410 39.893 38.460 0.038 0.000 1.294 73 Y HN 0.238 nan 8.280 nan 0.000 0.472 74 K N 1.876 122.471 120.400 0.325 0.000 2.323 74 K HA 0.400 4.721 4.320 0.002 0.000 0.259 74 K C -1.599 175.212 176.600 0.352 0.000 0.947 74 K CA -0.704 55.719 56.287 0.228 0.000 0.819 74 K CB 2.047 34.605 32.500 0.096 0.000 1.109 74 K HN 0.895 nan 8.250 nan 0.000 0.429 75 Y N -0.007 120.402 120.300 0.182 0.000 2.675 75 Y HA 0.687 5.237 4.550 0.001 0.000 0.328 75 Y C -0.920 175.028 175.900 0.079 0.000 1.092 75 Y CA -1.269 56.917 58.100 0.144 0.000 1.190 75 Y CB 1.501 40.072 38.460 0.185 0.000 1.350 75 Y HN 0.539 nan 8.280 nan 0.000 0.525 76 K N 0.006 120.443 120.400 0.061 0.000 2.589 76 K HA 0.443 4.764 4.320 0.002 0.000 0.265 76 K C -1.588 175.040 176.600 0.047 0.000 0.935 76 K CA -1.058 55.180 56.287 -0.082 0.000 0.850 76 K CB 1.520 33.994 32.500 -0.043 0.000 1.372 76 K HN 0.498 nan 8.250 nan 0.000 0.420 77 R N 1.264 121.770 120.500 0.011 0.000 2.594 77 R HA 0.166 4.507 4.340 0.002 0.000 0.272 77 R C 0.025 176.345 176.300 0.033 0.000 1.074 77 R CA -0.566 55.567 56.100 0.057 0.000 1.105 77 R CB 1.436 31.759 30.300 0.040 0.000 1.008 77 R HN 0.542 nan 8.270 nan 0.000 0.472 78 V N 3.421 123.359 119.914 0.039 0.000 3.085 78 V HA 0.068 4.189 4.120 0.002 0.000 0.345 78 V C -0.998 175.108 176.094 0.020 0.000 1.397 78 V CA -0.126 62.189 62.300 0.025 0.000 1.165 78 V CB -0.947 30.893 31.823 0.027 0.000 1.153 78 V HN 0.844 nan 8.190 nan 0.000 0.495 79 N N 0.772 119.485 118.700 0.022 0.000 2.468 79 N HA -0.078 4.663 4.740 0.002 0.000 0.274 79 N C 0.647 176.171 175.510 0.024 0.000 1.380 79 N CA 1.385 54.447 53.050 0.019 0.000 0.782 79 N CB -1.205 37.289 38.487 0.013 0.000 0.898 79 N HN 0.835 nan 8.380 nan 0.000 0.496 80 G N 0.042 108.861 108.800 0.032 0.000 5.353 80 G HA2 -0.132 3.829 3.960 0.002 0.000 0.283 80 G HA3 -0.132 3.829 3.960 0.002 0.000 0.283 80 G C 0.403 175.330 174.900 0.044 0.000 1.457 80 G CA 0.770 45.890 45.100 0.034 0.000 0.951 80 G HN 1.743 nan 8.290 nan 0.000 0.731 81 A N 0.973 123.816 122.820 0.038 0.000 2.531 81 A HA 0.533 4.854 4.320 0.002 0.000 0.236 81 A C 0.480 178.106 177.584 0.070 0.000 1.062 81 A CA 0.597 52.659 52.037 0.041 0.000 0.760 81 A CB -0.069 18.948 19.000 0.028 0.000 0.995 81 A HN 0.988 nan 8.150 nan 0.000 0.501 82 I N 2.778 123.395 120.570 0.078 0.000 2.325 82 I HA 0.245 4.416 4.170 0.002 0.000 0.291 82 I C -0.432 175.752 176.117 0.112 0.000 1.019 82 I CA -0.254 61.132 61.300 0.144 0.000 1.302 82 I CB 1.313 39.367 38.000 0.089 0.000 1.401 82 I HN 0.298 nan 8.210 nan 0.000 0.485 83 V N 5.924 125.931 119.914 0.154 0.000 2.435 83 V HA 0.238 4.359 4.120 0.002 0.000 0.290 83 V C -0.219 175.957 176.094 0.137 0.000 1.030 83 V CA -0.655 61.706 62.300 0.102 0.000 0.881 83 V CB 1.592 33.458 31.823 0.072 0.000 0.983 83 V HN 0.780 nan 8.190 nan 0.000 0.445 84 c N 4.444 123.085 118.600 0.070 0.000 2.256 84 c HA 0.330 4.900 4.570 0.002 0.000 0.333 84 c C 0.830 174.951 174.090 0.052 0.000 1.183 84 c CA -0.824 55.540 56.329 0.059 0.000 1.692 84 c CB -1.230 41.247 42.510 -0.055 0.000 2.274 84 c HN 0.867 nan 8.230 nan 0.000 0.509 85 E N 2.286 122.543 120.200 0.095 0.000 2.414 85 E HA 0.021 4.372 4.350 0.002 0.000 0.263 85 E C 0.442 177.067 176.600 0.042 0.000 1.000 85 E CA 0.388 56.827 56.400 0.065 0.000 0.914 85 E CB 0.773 30.517 29.700 0.073 0.000 0.948 85 E HN 0.562 nan 8.360 nan 0.000 0.444 89 T N -1.021 113.537 114.554 0.006 0.000 2.934 89 T HA 0.278 4.629 4.350 0.002 0.000 0.321 89 T C 1.936 176.625 174.700 -0.017 0.000 1.080 89 T CA 1.307 63.404 62.100 -0.005 0.000 1.132 89 T CB 1.073 69.938 68.868 -0.004 0.000 1.039 89 T HN 1.948 nan 8.240 nan 0.000 0.543 90 S N 1.556 117.240 115.700 -0.026 0.000 2.399 90 S HA -0.143 4.328 4.470 0.002 0.000 0.231 90 S C 2.222 176.788 174.600 -0.057 0.000 1.022 90 S CA 1.022 59.198 58.200 -0.041 0.000 0.983 90 S CB -1.199 61.977 63.200 -0.039 0.000 0.803 90 S HN 0.843 nan 8.310 nan 0.000 0.480 91 c N 2.122 120.690 118.600 -0.053 0.000 2.413 91 c HA -0.047 4.524 4.570 0.002 0.000 0.277 91 c C 2.707 176.746 174.090 -0.085 0.000 1.265 91 c CA 1.326 57.612 56.329 -0.071 0.000 1.752 91 c CB -1.364 41.110 42.510 -0.060 0.000 1.998 91 c HN 0.733 nan 8.230 nan 0.000 0.489 92 E N 0.322 120.492 120.200 -0.051 0.000 2.216 92 E HA -0.098 4.253 4.350 0.002 0.000 0.192 92 E C 1.731 178.250 176.600 -0.135 0.000 0.988 92 E CA 0.626 57.003 56.400 -0.040 0.000 0.834 92 E CB -0.176 29.558 29.700 0.056 0.000 0.772 92 E HN 0.643 nan 8.360 nan 0.000 0.479 93 N N 1.405 120.041 118.700 -0.106 0.000 2.106 93 N HA -0.092 4.649 4.740 0.002 0.000 0.188 93 N C 1.743 177.147 175.510 -0.177 0.000 1.029 93 N CA 1.004 53.978 53.050 -0.127 0.000 0.848 93 N CB -0.161 38.279 38.487 -0.078 0.000 1.007 93 N HN 0.185 nan 8.380 nan 0.000 0.423 94 R N 0.422 120.830 120.500 -0.153 0.000 2.090 94 R HA 0.084 4.425 4.340 0.002 0.000 0.228 94 R C 2.074 178.254 176.300 -0.199 0.000 1.110 94 R CA 0.539 56.547 56.100 -0.154 0.000 0.973 94 R CB -0.173 30.057 30.300 -0.117 0.000 0.869 94 R HN 0.162 nan 8.270 nan 0.000 0.440 95 I N 1.136 121.558 120.570 -0.246 0.000 2.099 95 I HA -0.364 3.807 4.170 0.002 0.000 0.239 95 I C 2.740 178.626 176.117 -0.385 0.000 1.066 95 I CA 1.076 62.205 61.300 -0.285 0.000 1.324 95 I CB -1.289 36.544 38.000 -0.278 0.000 1.037 95 I HN 0.295 nan 8.210 nan 0.000 0.401 96 c N 1.498 119.668 118.600 -0.717 0.000 2.349 96 c HA -0.237 4.334 4.570 0.002 0.000 0.274 96 c C 2.827 176.657 174.090 -0.434 0.000 1.178 96 c CA 1.410 57.177 56.329 -0.937 0.000 1.769 96 c CB -0.985 41.016 42.510 -0.849 0.000 2.047 96 c HN 0.479 nan 8.230 nan 0.000 0.448 97 E N -0.478 119.544 120.200 -0.298 0.000 2.160 97 E HA -0.183 4.168 4.350 0.002 0.000 0.195 97 E C 2.213 178.709 176.600 -0.173 0.000 0.991 97 E CA 1.512 57.796 56.400 -0.193 0.000 0.810 97 E CB -0.661 28.951 29.700 -0.147 0.000 0.742 97 E HN 0.784 nan 8.360 nan 0.000 0.466 98 c N 0.981 119.475 118.600 -0.176 0.000 2.457 98 c HA -0.071 4.500 4.570 0.002 0.000 0.278 98 c C 2.209 176.201 174.090 -0.163 0.000 1.309 98 c CA 0.328 56.558 56.329 -0.165 0.000 1.735 98 c CB -0.565 41.873 42.510 -0.121 0.000 1.992 98 c HN 0.382 nan 8.230 nan 0.000 0.493 99 D N 0.786 121.066 120.400 -0.201 0.000 2.091 99 D HA -0.117 4.524 4.640 0.002 0.000 0.199 99 D C 2.142 178.328 176.300 -0.190 0.000 0.980 99 D CA 0.926 54.751 54.000 -0.291 0.000 0.831 99 D CB -0.550 40.084 40.800 -0.277 0.000 0.987 99 D HN 0.467 nan 8.370 nan 0.000 0.460 100 K N 0.955 121.243 120.400 -0.186 0.000 2.034 100 K HA -0.228 4.093 4.320 0.002 0.000 0.214 100 K C 2.003 178.523 176.600 -0.134 0.000 1.051 100 K CA 1.688 57.884 56.287 -0.152 0.000 0.931 100 K CB -0.141 32.275 32.500 -0.140 0.000 0.715 100 K HN 0.042 nan 8.250 nan 0.000 0.446 101 A N 0.995 123.733 122.820 -0.136 0.000 1.865 101 A HA -0.146 4.175 4.320 0.002 0.000 0.217 101 A C 2.384 179.859 177.584 -0.181 0.000 1.191 101 A CA 2.248 54.208 52.037 -0.129 0.000 0.623 101 A CB -1.015 17.916 19.000 -0.116 0.000 0.826 101 A HN 0.551 nan 8.150 nan 0.000 0.444 102 A N -0.105 122.585 122.820 -0.217 0.000 1.859 102 A HA 0.039 4.360 4.320 0.002 0.000 0.217 102 A C 2.585 179.742 177.584 -0.712 0.000 1.198 102 A CA 2.843 54.617 52.037 -0.439 0.000 0.629 102 A CB -1.328 17.399 19.000 -0.454 0.000 0.830 102 A HN 1.234 nan 8.150 nan 0.000 0.446 103 A N -0.216 122.371 122.820 -0.388 0.000 1.883 103 A HA -0.152 4.169 4.320 0.002 0.000 0.217 103 A C 2.155 179.632 177.584 -0.178 0.000 1.186 103 A CA 1.730 53.606 52.037 -0.268 0.000 0.624 103 A CB -0.762 18.213 19.000 -0.043 0.000 0.822 103 A HN 0.534 nan 8.150 nan 0.000 0.444 104 I N -0.909 119.581 120.570 -0.133 0.000 2.194 104 I HA -0.350 3.821 4.170 0.002 0.000 0.246 104 I C 2.681 178.765 176.117 -0.055 0.000 1.093 104 I CA 1.398 62.658 61.300 -0.066 0.000 1.355 104 I CB -0.525 37.439 38.000 -0.060 0.000 1.046 104 I HN 0.548 nan 8.210 nan 0.000 0.413 105 c N 0.753 119.274 118.600 -0.132 0.000 2.413 105 c HA -0.222 4.349 4.570 0.002 0.000 0.277 105 c C 2.790 176.934 174.090 0.090 0.000 1.265 105 c CA 0.786 57.071 56.329 -0.073 0.000 1.752 105 c CB -1.106 41.306 42.510 -0.164 0.000 1.998 105 c HN 0.428 nan 8.230 nan 0.000 0.489 106 F N 0.906 120.859 119.950 0.005 0.000 2.113 106 F HA -0.003 4.525 4.527 0.002 0.000 0.297 106 F C 2.609 178.437 175.800 0.047 0.000 1.103 106 F CA 1.505 59.527 58.000 0.037 0.000 1.248 106 F CB -1.340 37.589 39.000 -0.118 0.000 0.999 106 F HN 0.235 nan 8.300 nan 0.000 0.475 107 R N 0.379 120.997 120.500 0.196 0.000 2.083 107 R HA -0.206 4.135 4.340 0.002 0.000 0.237 107 R C 2.116 178.476 176.300 0.100 0.000 1.137 107 R CA 1.728 57.894 56.100 0.110 0.000 0.951 107 R CB -0.397 29.939 30.300 0.060 0.000 0.851 107 R HN 0.354 nan 8.270 nan 0.000 0.434 108 Q N -0.629 119.226 119.800 0.091 0.000 2.364 108 Q HA -0.084 4.257 4.340 0.002 0.000 0.209 108 Q C 0.577 176.633 176.000 0.092 0.000 0.977 108 Q CA 0.900 56.748 55.803 0.074 0.000 0.885 108 Q CB 0.176 28.946 28.738 0.053 0.000 0.941 108 Q HN 0.338 nan 8.270 nan 0.000 0.464 109 N N -0.699 118.082 118.700 0.134 0.000 2.238 109 N HA 0.132 4.873 4.740 0.002 0.000 0.235 109 N C 0.824 176.427 175.510 0.154 0.000 1.209 109 N CA 0.023 53.154 53.050 0.135 0.000 0.879 109 N CB 0.690 39.266 38.487 0.148 0.000 1.136 109 N HN 0.197 nan 8.380 nan 0.000 0.517 110 L N 1.120 122.431 121.223 0.146 0.000 2.189 110 L HA -0.209 4.132 4.340 0.002 0.000 0.214 110 L C 2.022 178.968 176.870 0.127 0.000 1.097 110 L CA 1.126 56.047 54.840 0.134 0.000 0.764 110 L CB -0.341 41.760 42.059 0.069 0.000 0.900 110 L HN 0.319 nan 8.230 nan 0.000 0.436 111 N N -0.529 118.232 118.700 0.101 0.000 2.084 111 N HA -0.185 4.556 4.740 0.002 0.000 0.190 111 N C 1.524 177.097 175.510 0.105 0.000 1.030 111 N CA 1.982 55.084 53.050 0.085 0.000 0.849 111 N CB -0.601 37.924 38.487 0.064 0.000 1.012 111 N HN 0.395 nan 8.380 nan 0.000 0.423 112 T N -3.195 111.429 114.554 0.117 0.000 3.122 112 T HA -0.004 4.347 4.350 0.002 0.000 0.250 112 T C 0.310 175.105 174.700 0.159 0.000 1.067 112 T CA -0.688 61.482 62.100 0.117 0.000 0.966 112 T CB -0.853 68.070 68.868 0.092 0.000 1.002 112 T HN 0.225 nan 8.240 nan 0.000 0.542 113 Y N 3.325 123.655 120.300 0.050 0.000 2.802 113 Y HA 0.347 4.897 4.550 0.002 0.000 0.351 113 Y C 0.371 176.337 175.900 0.110 0.000 1.237 113 Y CA -0.754 57.371 58.100 0.042 0.000 1.599 113 Y CB -0.186 38.243 38.460 -0.051 0.000 1.214 113 Y HN 0.238 nan 8.280 nan 0.000 0.520 114 S N 5.748 121.479 115.700 0.052 0.000 2.422 114 S HA 0.227 4.698 4.470 0.002 0.000 0.308 114 S C 1.108 175.659 174.600 -0.080 0.000 1.097 114 S CA -0.833 57.386 58.200 0.031 0.000 1.099 114 S CB 0.922 64.089 63.200 -0.054 0.000 0.976 114 S HN 0.894 nan 8.310 nan 0.000 0.471 115 K N 3.707 124.140 120.400 0.055 0.000 2.173 115 K HA -0.155 4.166 4.320 0.002 0.000 0.207 115 K C 1.903 178.432 176.600 -0.119 0.000 1.046 115 K CA 1.887 58.206 56.287 0.054 0.000 0.929 115 K CB -0.054 32.492 32.500 0.077 0.000 0.720 115 K HN 0.797 nan 8.250 nan 0.000 0.453 116 K N -1.169 119.076 120.400 -0.259 0.000 2.555 116 K HA -0.129 4.192 4.320 0.002 0.000 0.193 116 K C 0.705 177.078 176.600 -0.379 0.000 1.032 116 K CA 1.088 57.185 56.287 -0.317 0.000 1.004 116 K CB 0.045 32.322 32.500 -0.371 0.000 0.804 116 K HN 0.126 nan 8.250 nan 0.000 0.496 117 Y N 0.971 121.010 120.300 -0.435 0.000 2.497 117 Y HA 0.299 4.850 4.550 0.002 0.000 0.265 117 Y C 1.076 176.508 175.900 -0.779 0.000 1.111 117 Y CA -0.625 57.024 58.100 -0.752 0.000 1.288 117 Y CB 0.044 37.724 38.460 -1.300 0.000 1.082 117 Y HN -0.051 nan 8.280 nan 0.000 0.536 118 M N 0.680 120.028 119.600 -0.419 0.000 2.245 118 M HA -0.014 4.467 4.480 0.002 0.000 0.312 118 M C 0.413 176.698 176.300 -0.025 0.000 1.070 118 M CA 0.534 55.769 55.300 -0.109 0.000 1.162 118 M CB 0.161 32.794 32.600 0.055 0.000 1.448 118 M HN 0.136 nan 8.290 nan 0.000 0.446 119 L N 1.174 122.423 121.223 0.044 0.000 3.823 119 L HA -0.266 4.075 4.340 0.002 0.000 0.525 119 L C -1.129 175.770 176.870 0.048 0.000 1.247 119 L CA 0.237 55.108 54.840 0.051 0.000 0.776 119 L CB -2.237 39.842 42.059 0.033 0.000 1.443 119 L HN 0.620 nan 8.230 nan 0.000 0.831 120 Y N 3.402 123.646 120.300 -0.094 0.000 2.342 120 Y HA 0.463 5.014 4.550 0.001 0.000 0.338 120 Y C -1.590 174.187 175.900 -0.204 0.000 0.965 120 Y CA -2.619 55.398 58.100 -0.138 0.000 1.159 120 Y CB 1.446 39.822 38.460 -0.141 0.000 1.157 120 Y HN 0.051 nan 8.280 nan 0.000 0.486 121 P HA -0.034 nan 4.420 nan 0.000 0.257 121 P C -0.473 176.255 177.300 -0.953 0.000 1.227 121 P CA 0.136 62.682 63.100 -0.924 0.000 0.981 121 P CB -0.256 30.611 31.700 -1.387 0.000 1.044 125 L N 0.969 121.989 121.223 -0.338 0.000 2.693 125 L HA 0.396 4.737 4.340 0.002 0.000 0.235 125 L C 0.271 177.131 176.870 -0.017 0.000 1.127 125 L CA 0.085 54.805 54.840 -0.200 0.000 0.914 125 L CB 0.283 42.067 42.059 -0.458 0.000 1.193 125 L HN 0.376 nan 8.230 nan 0.000 0.502 126 c N 2.345 120.933 118.600 -0.020 0.000 2.281 126 c HA 0.469 5.040 4.570 0.002 0.000 0.336 126 c C 0.561 174.658 174.090 0.011 0.000 1.217 126 c CA -1.102 55.234 56.329 0.011 0.000 1.730 126 c CB -0.865 41.622 42.510 -0.038 0.000 2.338 126 c HN 0.261 nan 8.230 nan 0.000 0.521 127 K N 2.622 123.037 120.400 0.024 0.000 2.295 127 K HA 0.850 5.171 4.320 0.002 0.000 0.239 127 K C 0.166 176.779 176.600 0.022 0.000 0.991 127 K CA -0.094 56.207 56.287 0.023 0.000 0.845 127 K CB 1.234 33.749 32.500 0.025 0.000 1.197 127 K HN 1.058 nan 8.250 nan 0.000 0.441 128 G N 0.273 109.086 108.800 0.022 0.000 2.795 128 G HA2 -0.198 3.763 3.960 0.002 0.000 0.664 128 G HA3 -0.198 3.763 3.960 0.002 0.000 0.664 128 G C -1.261 173.660 174.900 0.035 0.000 1.381 128 G CA -0.408 44.704 45.100 0.020 0.000 0.853 128 G HN 0.743 nan 8.290 nan 0.000 0.545 129 E N -1.462 118.759 120.200 0.035 0.000 2.416 129 E HA 0.773 5.124 4.350 0.002 0.000 0.273 129 E C -1.078 175.553 176.600 0.052 0.000 0.935 129 E CA -0.947 55.491 56.400 0.064 0.000 0.784 129 E CB 2.004 31.745 29.700 0.068 0.000 1.301 129 E HN 0.590 nan 8.360 nan 0.000 0.454 130 L N 1.682 122.968 121.223 0.104 0.000 2.445 130 L HA 0.506 4.847 4.340 0.002 0.000 0.262 130 L C -0.637 176.354 176.870 0.201 0.000 0.974 130 L CA -0.566 54.318 54.840 0.073 0.000 0.822 130 L CB 2.061 44.041 42.059 -0.131 0.000 1.339 130 L HN 0.385 nan 8.230 nan 0.000 0.409 133 c N 0.000 118.694 118.600 0.156 0.000 2.653 133 c HA 0.000 4.571 4.570 0.002 0.000 0.325 133 c CA 0.000 56.363 56.329 0.056 0.000 1.963 133 c CB 0.000 42.454 42.510 -0.094 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568