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 3ko0_1_O DATA FIRST_RESID 2 DATA SEQUENCE ACPLEKALDV MVSTFHKYSG KEGDKFKLNK SELKELLTRE LPSFLGKRTD DATA SEQUENCE EAAFQKLMSN LDSNRDNEVD FQEYCVFLSC IAMMCNEFFE GFP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.588 177.584 0.006 0.000 1.274 2 A CA 0.000 52.041 52.037 0.006 0.000 0.836 2 A CB 0.000 19.003 19.000 0.005 0.000 0.831 3 C N 1.541 120.845 119.300 0.007 0.000 2.653 3 C HA 0.478 4.934 4.460 -0.007 0.000 0.291 3 C C -1.249 173.746 174.990 0.009 0.000 1.064 3 C CA -0.792 58.230 59.018 0.007 0.000 1.469 3 C CB 0.586 28.329 27.740 0.006 0.000 1.861 3 C HN 0.404 nan 8.230 nan 0.000 0.434 4 P HA -0.169 nan 4.420 nan 0.000 0.216 4 P C 1.732 179.039 177.300 0.011 0.000 1.153 4 P CA 0.945 64.052 63.100 0.011 0.000 0.858 4 P CB 0.207 31.913 31.700 0.009 0.000 0.789 5 L N 0.122 121.348 121.223 0.005 0.000 2.017 5 L HA -0.168 4.168 4.340 -0.007 0.000 0.208 5 L C 2.112 178.989 176.870 0.012 0.000 1.073 5 L CA 1.908 56.750 54.840 0.003 0.000 0.745 5 L CB -1.240 40.815 42.059 -0.006 0.000 0.894 5 L HN -0.033 nan 8.230 nan 0.000 0.432 6 E N -0.917 119.291 120.200 0.013 0.000 2.077 6 E HA -0.227 4.119 4.350 -0.007 0.000 0.193 6 E C 2.144 178.760 176.600 0.027 0.000 0.989 6 E CA 0.885 57.297 56.400 0.019 0.000 0.800 6 E CB -0.146 29.563 29.700 0.014 0.000 0.746 6 E HN 0.276 nan 8.360 nan 0.000 0.452 7 K N 0.726 121.141 120.400 0.025 0.000 2.063 7 K HA -0.148 4.168 4.320 -0.007 0.000 0.208 7 K C 2.120 178.746 176.600 0.043 0.000 1.048 7 K CA 1.198 57.505 56.287 0.033 0.000 0.928 7 K CB -0.326 32.191 32.500 0.028 0.000 0.713 7 K HN 0.098 nan 8.250 nan 0.000 0.442 8 A N 1.319 124.160 122.820 0.037 0.000 1.883 8 A HA -0.166 4.150 4.320 -0.007 0.000 0.217 8 A C 2.360 179.978 177.584 0.057 0.000 1.186 8 A CA 1.441 53.502 52.037 0.041 0.000 0.624 8 A CB -0.657 18.356 19.000 0.023 0.000 0.822 8 A HN 0.259 nan 8.150 nan 0.000 0.444 9 L N -0.507 120.748 121.223 0.053 0.000 2.012 9 L HA -0.228 4.107 4.340 -0.007 0.000 0.210 9 L C 2.484 179.417 176.870 0.104 0.000 1.073 9 L CA 1.755 56.641 54.840 0.076 0.000 0.748 9 L CB -0.695 41.400 42.059 0.060 0.000 0.891 9 L HN 0.433 nan 8.230 nan 0.000 0.431 10 D N 0.067 120.516 120.400 0.082 0.000 2.116 10 D HA -0.171 4.465 4.640 -0.007 0.000 0.193 10 D C 2.112 178.483 176.300 0.118 0.000 0.998 10 D CA 1.392 55.443 54.000 0.086 0.000 0.836 10 D CB -0.013 40.822 40.800 0.058 0.000 0.951 10 D HN 0.050 nan 8.370 nan 0.000 0.449 11 V N 0.326 120.308 119.914 0.113 0.000 2.343 11 V HA -0.258 3.857 4.120 -0.007 0.000 0.247 11 V C 2.677 178.894 176.094 0.205 0.000 1.051 11 V CA 1.840 64.222 62.300 0.137 0.000 1.036 11 V CB -0.481 31.407 31.823 0.108 0.000 0.654 11 V HN 0.292 nan 8.190 nan 0.000 0.451 12 M N -0.711 119.018 119.600 0.215 0.000 2.117 12 M HA -0.140 4.336 4.480 -0.007 0.000 0.262 12 M C 2.137 178.733 176.300 0.492 0.000 1.065 12 M CA 1.585 57.079 55.300 0.323 0.000 1.114 12 M CB -0.406 32.328 32.600 0.223 0.000 1.361 12 M HN 0.240 nan 8.290 nan 0.000 0.408 13 V N -0.988 119.170 119.914 0.406 0.000 2.307 13 V HA -0.198 3.918 4.120 -0.007 0.000 0.245 13 V C 2.250 178.593 176.094 0.415 0.000 1.045 13 V CA 1.975 64.547 62.300 0.454 0.000 1.024 13 V CB -0.743 31.225 31.823 0.242 0.000 0.651 13 V HN 0.393 nan 8.190 nan 0.000 0.449 14 S N -0.152 115.718 115.700 0.284 0.000 2.387 14 S HA -0.163 4.303 4.470 -0.007 0.000 0.226 14 S C 2.092 176.827 174.600 0.225 0.000 1.026 14 S CA 1.684 60.022 58.200 0.228 0.000 0.972 14 S CB -0.390 62.890 63.200 0.132 0.000 0.814 14 S HN 0.685 nan 8.310 nan 0.000 0.477 15 T N 2.090 116.799 114.554 0.258 0.000 2.665 15 T HA -0.138 4.207 4.350 -0.007 0.000 0.268 15 T C 1.402 176.258 174.700 0.259 0.000 1.035 15 T CA 1.445 63.712 62.100 0.280 0.000 1.151 15 T CB -0.552 68.535 68.868 0.365 0.000 0.862 15 T HN 0.412 nan 8.240 nan 0.000 0.438 16 F N 1.717 121.667 119.950 0.000 0.000 2.043 16 F HA -0.236 4.287 4.527 -0.007 0.000 0.297 16 F C 2.328 178.020 175.800 -0.179 0.000 1.121 16 F CA 1.846 59.646 58.000 -0.333 0.000 1.199 16 F CB -0.503 38.111 39.000 -0.643 0.000 0.968 16 F HN 0.282 nan 8.300 nan 0.000 0.478 17 H N -0.567 118.600 119.070 0.161 0.000 2.491 17 H HA -0.091 4.461 4.556 -0.007 0.000 0.290 17 H C 2.138 177.411 175.328 -0.092 0.000 1.050 17 H CA 1.409 57.487 56.048 0.050 0.000 1.309 17 H CB -0.243 29.612 29.762 0.154 0.000 1.392 17 H HN 0.249 nan 8.280 nan 0.000 0.554 18 K N 0.085 120.457 120.400 -0.046 0.000 2.152 18 K HA -0.190 4.125 4.320 -0.007 0.000 0.206 18 K C 0.652 176.951 176.600 -0.501 0.000 1.048 18 K CA 1.535 57.649 56.287 -0.287 0.000 0.933 18 K CB 0.090 32.358 32.500 -0.386 0.000 0.721 18 K HN 0.369 nan 8.250 nan 0.000 0.447 19 Y N -0.792 119.423 120.300 -0.141 0.000 2.558 19 Y HA 0.028 4.573 4.550 -0.007 0.000 0.273 19 Y C 2.548 178.303 175.900 -0.241 0.000 1.100 19 Y CA 0.540 58.542 58.100 -0.164 0.000 1.276 19 Y CB 0.067 38.440 38.460 -0.146 0.000 1.196 19 Y HN 0.121 nan 8.280 nan 0.000 0.527 20 S N -0.548 114.980 115.700 -0.287 0.000 2.399 20 S HA -0.090 4.376 4.470 -0.007 0.000 0.231 20 S C 2.081 176.566 174.600 -0.192 0.000 1.022 20 S CA 1.170 59.152 58.200 -0.364 0.000 0.983 20 S CB -0.910 61.861 63.200 -0.714 0.000 0.803 20 S HN 0.396 nan 8.310 nan 0.000 0.480 21 G N 0.550 109.263 108.800 -0.145 0.000 2.920 21 G HA2 0.141 4.096 3.960 -0.007 0.000 0.208 21 G HA3 0.141 4.096 3.960 -0.007 0.000 0.208 21 G C 1.275 176.112 174.900 -0.105 0.000 1.159 21 G CA -0.121 44.902 45.100 -0.127 0.000 0.784 21 G HN 0.462 nan 8.290 nan 0.000 0.535 22 K N -0.081 120.268 120.400 -0.084 0.000 2.097 22 K HA 0.080 4.395 4.320 -0.007 0.000 0.205 22 K C 0.683 177.252 176.600 -0.052 0.000 1.050 22 K CA 0.870 57.123 56.287 -0.055 0.000 0.938 22 K CB 0.129 32.619 32.500 -0.017 0.000 0.718 22 K HN 0.374 nan 8.250 nan 0.000 0.442 23 E N -2.329 117.836 120.200 -0.058 0.000 2.413 23 E HA 0.383 4.729 4.350 -0.007 0.000 0.277 23 E C -0.088 176.477 176.600 -0.058 0.000 0.958 23 E CA -0.455 55.916 56.400 -0.049 0.000 0.779 23 E CB 1.916 31.597 29.700 -0.032 0.000 1.278 23 E HN 0.156 nan 8.360 nan 0.000 0.456 24 G N 2.277 111.048 108.800 -0.048 0.000 2.651 24 G HA2 -0.325 3.631 3.960 -0.007 0.000 0.315 24 G HA3 -0.325 3.631 3.960 -0.007 0.000 0.315 24 G C -0.073 174.790 174.900 -0.062 0.000 1.258 24 G CA 0.500 45.575 45.100 -0.041 0.000 1.002 24 G HN 0.658 nan 8.290 nan 0.000 0.551 25 D N 1.552 121.925 120.400 -0.044 0.000 2.401 25 D HA 0.187 4.823 4.640 -0.007 0.000 0.254 25 D C 1.673 177.893 176.300 -0.132 0.000 1.192 25 D CA -0.096 53.870 54.000 -0.056 0.000 0.885 25 D CB 0.689 41.503 40.800 0.023 0.000 1.147 25 D HN 0.351 nan 8.370 nan 0.000 0.478 26 K N 3.451 123.663 120.400 -0.314 0.000 2.439 26 K HA -0.067 4.249 4.320 -0.007 0.000 0.197 26 K C 0.712 177.049 176.600 -0.437 0.000 1.041 26 K CA 0.547 56.556 56.287 -0.464 0.000 0.970 26 K CB 0.116 32.213 32.500 -0.672 0.000 0.773 26 K HN 0.437 nan 8.250 nan 0.000 0.479 27 F N 1.033 121.047 119.950 0.107 0.000 2.654 27 F HA 0.261 4.783 4.527 -0.007 0.000 0.303 27 F C 0.295 176.245 175.800 0.250 0.000 1.099 27 F CA -0.434 57.693 58.000 0.212 0.000 1.270 27 F CB 0.411 39.552 39.000 0.235 0.000 1.024 27 F HN -0.292 nan 8.300 nan 0.000 0.548 28 K N 0.855 121.380 120.400 0.208 0.000 2.477 28 K HA 0.565 4.881 4.320 -0.007 0.000 0.255 28 K C -1.068 175.514 176.600 -0.030 0.000 0.952 28 K CA -0.714 55.685 56.287 0.187 0.000 0.826 28 K CB 3.076 35.675 32.500 0.165 0.000 1.331 28 K HN -0.024 nan 8.250 nan 0.000 0.437 29 L N 3.412 124.610 121.223 -0.042 0.000 2.257 29 L HA 0.190 4.526 4.340 -0.007 0.000 0.290 29 L C 0.572 177.443 176.870 0.001 0.000 1.044 29 L CA -0.815 53.971 54.840 -0.090 0.000 0.810 29 L CB 0.454 42.452 42.059 -0.101 0.000 1.193 29 L HN 0.677 nan 8.230 nan 0.000 0.425 30 N N 2.875 121.572 118.700 -0.004 0.000 2.322 30 N HA 0.039 4.775 4.740 -0.007 0.000 0.270 30 N C 0.701 176.232 175.510 0.034 0.000 1.286 30 N CA -0.451 52.609 53.050 0.018 0.000 0.948 30 N CB 0.591 39.082 38.487 0.008 0.000 1.164 30 N HN 0.415 nan 8.380 nan 0.000 0.551 31 K N -0.647 119.780 120.400 0.044 0.000 2.002 31 K HA -0.175 4.140 4.320 -0.007 0.000 0.209 31 K C 1.990 178.613 176.600 0.038 0.000 1.048 31 K CA 1.601 57.934 56.287 0.076 0.000 0.930 31 K CB -0.501 32.035 32.500 0.060 0.000 0.714 31 K HN 0.558 nan 8.250 nan 0.000 0.438 32 S N 0.566 116.260 115.700 -0.010 0.000 2.359 32 S HA -0.199 4.267 4.470 -0.007 0.000 0.224 32 S C 1.674 176.260 174.600 -0.023 0.000 1.035 32 S CA 1.792 59.967 58.200 -0.042 0.000 1.018 32 S CB -0.294 62.885 63.200 -0.035 0.000 0.876 32 S HN 0.426 nan 8.310 nan 0.000 0.448 33 E N 0.240 120.439 120.200 -0.002 0.000 2.106 33 E HA -0.065 4.281 4.350 -0.007 0.000 0.192 33 E C 2.075 178.659 176.600 -0.026 0.000 0.984 33 E CA 1.083 57.486 56.400 0.005 0.000 0.806 33 E CB -0.261 29.437 29.700 -0.003 0.000 0.750 33 E HN 0.443 nan 8.360 nan 0.000 0.458 34 L N 1.517 122.755 121.223 0.024 0.000 2.056 34 L HA -0.177 4.159 4.340 -0.007 0.000 0.207 34 L C 2.200 179.175 176.870 0.174 0.000 1.078 34 L CA 1.717 56.603 54.840 0.077 0.000 0.749 34 L CB -0.126 42.013 42.059 0.133 0.000 0.901 34 L HN -0.096 nan 8.230 nan 0.000 0.433 35 K N -0.362 120.161 120.400 0.205 0.000 2.001 35 K HA -0.240 4.076 4.320 -0.007 0.000 0.214 35 K C 1.969 178.572 176.600 0.004 0.000 1.050 35 K CA 2.248 58.591 56.287 0.093 0.000 0.934 35 K CB -0.161 32.131 32.500 -0.346 0.000 0.718 35 K HN 0.449 nan 8.250 nan 0.000 0.443 36 E N 0.576 120.721 120.200 -0.091 0.000 2.038 36 E HA -0.254 4.092 4.350 -0.007 0.000 0.195 36 E C 2.172 178.511 176.600 -0.435 0.000 1.000 36 E CA 1.457 57.753 56.400 -0.173 0.000 0.803 36 E CB -0.268 29.385 29.700 -0.078 0.000 0.750 36 E HN 0.296 nan 8.360 nan 0.000 0.448 37 L N 1.072 121.891 121.223 -0.674 0.000 1.990 37 L HA -0.254 4.082 4.340 -0.007 0.000 0.213 37 L C 2.394 179.145 176.870 -0.199 0.000 1.072 37 L CA 1.411 55.793 54.840 -0.765 0.000 0.755 37 L CB -0.186 41.622 42.059 -0.418 0.000 0.889 37 L HN 0.151 nan 8.230 nan 0.000 0.432 38 L N -0.751 120.474 121.223 0.004 0.000 2.017 38 L HA -0.212 4.124 4.340 -0.007 0.000 0.208 38 L C 2.798 179.754 176.870 0.144 0.000 1.073 38 L CA 1.920 56.848 54.840 0.147 0.000 0.745 38 L CB -1.196 41.005 42.059 0.237 0.000 0.894 38 L HN 0.536 nan 8.230 nan 0.000 0.432 39 T N -1.600 113.022 114.554 0.114 0.000 2.777 39 T HA -0.195 4.150 4.350 -0.007 0.000 0.266 39 T C 1.943 176.679 174.700 0.060 0.000 1.040 39 T CA 1.099 63.254 62.100 0.092 0.000 1.141 39 T CB -0.198 68.708 68.868 0.063 0.000 0.868 39 T HN 0.313 nan 8.240 nan 0.000 0.444 40 R N 0.566 121.077 120.500 0.018 0.000 2.210 40 R HA 0.224 4.560 4.340 -0.007 0.000 0.203 40 R C 2.242 178.591 176.300 0.082 0.000 1.010 40 R CA 0.831 56.961 56.100 0.050 0.000 1.008 40 R CB 0.158 30.500 30.300 0.070 0.000 0.923 40 R HN 0.447 nan 8.270 nan 0.000 0.469 41 E N -0.060 120.181 120.200 0.069 0.000 2.453 41 E HA 0.146 4.491 4.350 -0.007 0.000 0.211 41 E C 0.639 177.306 176.600 0.112 0.000 0.897 41 E CA 0.320 56.789 56.400 0.115 0.000 1.063 41 E CB 0.821 30.617 29.700 0.160 0.000 1.080 41 E HN 0.191 nan 8.360 nan 0.000 0.512 42 L N 3.026 124.324 121.223 0.124 0.000 3.141 42 L HA 0.194 4.529 4.340 -0.007 0.000 0.263 42 L C -1.572 175.416 176.870 0.197 0.000 1.312 42 L CA -0.917 54.016 54.840 0.155 0.000 1.012 42 L CB 0.797 42.958 42.059 0.170 0.000 1.408 42 L HN -0.094 nan 8.230 nan 0.000 0.559 43 P HA -0.095 nan 4.420 nan 0.000 0.220 43 P C 1.329 178.693 177.300 0.107 0.000 1.148 43 P CA 1.038 64.209 63.100 0.119 0.000 0.803 43 P CB 0.436 32.185 31.700 0.082 0.000 0.782 44 S N -0.432 115.333 115.700 0.108 0.000 2.399 44 S HA -0.124 4.341 4.470 -0.007 0.000 0.231 44 S C 1.604 176.266 174.600 0.103 0.000 1.022 44 S CA 0.865 59.115 58.200 0.083 0.000 0.983 44 S CB -1.140 62.104 63.200 0.074 0.000 0.803 44 S HN 0.163 nan 8.310 nan 0.000 0.480 45 F N 1.757 121.727 119.950 0.033 0.000 2.206 45 F HA 0.116 4.638 4.527 -0.008 0.000 0.298 45 F C 1.743 177.576 175.800 0.055 0.000 1.090 45 F CA 1.004 59.031 58.000 0.045 0.000 1.323 45 F CB -0.148 38.890 39.000 0.063 0.000 1.028 45 F HN 0.087 nan 8.300 nan 0.000 0.492 46 L N -0.337 120.894 121.223 0.013 0.000 2.127 46 L HA 0.182 4.518 4.340 -0.007 0.000 0.203 46 L C 1.582 178.401 176.870 -0.085 0.000 1.080 46 L CA 0.797 55.604 54.840 -0.054 0.000 0.768 46 L CB -1.087 41.054 42.059 0.138 0.000 0.924 46 L HN 0.456 nan 8.230 nan 0.000 0.444 47 G N 0.527 109.306 108.800 -0.035 0.000 2.645 47 G HA2 -0.225 3.731 3.960 -0.007 0.000 0.239 47 G HA3 -0.225 3.731 3.960 -0.007 0.000 0.239 47 G C -0.569 174.335 174.900 0.007 0.000 1.331 47 G CA -0.465 44.620 45.100 -0.024 0.000 0.890 47 G HN 0.160 nan 8.290 nan 0.000 0.572 48 K N 1.053 121.456 120.400 0.004 0.000 2.156 48 K HA 0.555 4.871 4.320 -0.007 0.000 0.250 48 K C 1.142 177.751 176.600 0.016 0.000 0.955 48 K CA -0.236 56.059 56.287 0.014 0.000 0.855 48 K CB 1.365 33.870 32.500 0.008 0.000 1.101 48 K HN 1.457 nan 8.250 nan 0.000 0.434 49 R N -1.036 119.475 120.500 0.018 0.000 3.358 49 R HA -0.191 4.145 4.340 -0.007 0.000 0.248 49 R C -0.396 175.916 176.300 0.020 0.000 0.981 49 R CA 1.107 57.214 56.100 0.012 0.000 0.662 49 R CB -2.791 27.511 30.300 0.003 0.000 1.037 49 R HN 0.790 nan 8.270 nan 0.000 0.460 50 T N -1.113 113.468 114.554 0.046 0.000 2.926 50 T HA 0.271 4.616 4.350 -0.007 0.000 0.307 50 T C 0.442 175.186 174.700 0.072 0.000 1.059 50 T CA -0.194 61.947 62.100 0.068 0.000 1.122 50 T CB 1.334 70.270 68.868 0.114 0.000 0.972 50 T HN 0.445 nan 8.240 nan 0.000 0.545 51 D N 0.651 121.090 120.400 0.065 0.000 2.466 51 D HA 0.189 4.825 4.640 -0.007 0.000 0.262 51 D C 1.099 177.444 176.300 0.074 0.000 1.177 51 D CA -0.936 53.090 54.000 0.043 0.000 1.035 51 D CB 0.390 41.205 40.800 0.025 0.000 1.105 51 D HN 0.648 nan 8.370 nan 0.000 0.551 52 E N -0.744 119.477 120.200 0.035 0.000 2.130 52 E HA -0.259 4.087 4.350 -0.007 0.000 0.196 52 E C 1.876 178.536 176.600 0.099 0.000 0.998 52 E CA 1.379 57.805 56.400 0.044 0.000 0.806 52 E CB -0.169 29.537 29.700 0.009 0.000 0.738 52 E HN 0.546 nan 8.360 nan 0.000 0.459 53 A N 1.145 124.009 122.820 0.073 0.000 1.832 53 A HA -0.070 4.245 4.320 -0.007 0.000 0.214 53 A C 2.390 180.017 177.584 0.070 0.000 1.200 53 A CA 1.735 53.809 52.037 0.061 0.000 0.610 53 A CB -0.872 18.149 19.000 0.035 0.000 0.842 53 A HN 0.352 nan 8.150 nan 0.000 0.444 54 A N -1.844 121.018 122.820 0.069 0.000 2.024 54 A HA -0.058 4.258 4.320 -0.007 0.000 0.220 54 A C 2.024 179.628 177.584 0.033 0.000 1.164 54 A CA 1.556 53.617 52.037 0.038 0.000 0.643 54 A CB -0.685 18.330 19.000 0.025 0.000 0.806 54 A HN 0.549 nan 8.150 nan 0.000 0.451 55 F N -0.197 119.747 119.950 -0.011 0.000 2.113 55 F HA -0.149 4.374 4.527 -0.006 0.000 0.297 55 F C 2.664 178.455 175.800 -0.015 0.000 1.103 55 F CA 1.854 59.848 58.000 -0.010 0.000 1.248 55 F CB -0.004 38.989 39.000 -0.010 0.000 0.999 55 F HN 0.158 nan 8.300 nan 0.000 0.475 56 Q N 0.395 120.315 119.800 0.200 0.000 2.181 56 Q HA -0.182 4.154 4.340 -0.007 0.000 0.205 56 Q C 2.428 178.440 176.000 0.020 0.000 0.980 56 Q CA 1.283 57.150 55.803 0.106 0.000 0.862 56 Q CB -0.295 28.490 28.738 0.080 0.000 0.905 56 Q HN 0.200 nan 8.270 nan 0.000 0.429 57 K N 0.276 120.674 120.400 -0.004 0.000 2.097 57 K HA -0.082 4.234 4.320 -0.007 0.000 0.205 57 K C 2.137 178.690 176.600 -0.077 0.000 1.050 57 K CA 0.830 57.099 56.287 -0.031 0.000 0.938 57 K CB -0.588 31.899 32.500 -0.021 0.000 0.718 57 K HN 0.277 nan 8.250 nan 0.000 0.442 58 L N 0.260 121.394 121.223 -0.150 0.000 2.072 58 L HA 0.056 4.391 4.340 -0.007 0.000 0.205 58 L C 2.299 179.014 176.870 -0.257 0.000 1.079 58 L CA 2.056 56.758 54.840 -0.231 0.000 0.752 58 L CB -0.582 41.266 42.059 -0.352 0.000 0.906 58 L HN 0.291 nan 8.230 nan 0.000 0.436 59 M N -1.154 118.308 119.600 -0.230 0.000 2.159 59 M HA -0.174 4.302 4.480 -0.007 0.000 0.263 59 M C 2.445 178.702 176.300 -0.071 0.000 1.063 59 M CA 2.142 57.368 55.300 -0.125 0.000 1.110 59 M CB -0.778 31.819 32.600 -0.005 0.000 1.374 59 M HN 0.366 nan 8.290 nan 0.000 0.411 60 S N 0.255 115.923 115.700 -0.053 0.000 2.368 60 S HA -0.194 4.272 4.470 -0.007 0.000 0.225 60 S C 1.892 176.468 174.600 -0.040 0.000 1.030 60 S CA 1.888 60.070 58.200 -0.030 0.000 0.999 60 S CB -0.724 62.466 63.200 -0.016 0.000 0.844 60 S HN 0.790 nan 8.310 nan 0.000 0.459 61 N N 0.801 119.463 118.700 -0.063 0.000 2.309 61 N HA 0.030 4.766 4.740 -0.007 0.000 0.182 61 N C 1.609 177.080 175.510 -0.065 0.000 1.018 61 N CA 1.352 54.369 53.050 -0.055 0.000 0.876 61 N CB -0.406 38.048 38.487 -0.056 0.000 0.972 61 N HN 0.503 nan 8.380 nan 0.000 0.434 62 L N -0.876 120.284 121.223 -0.105 0.000 2.202 62 L HA 0.081 4.417 4.340 -0.007 0.000 0.205 62 L C 0.441 177.290 176.870 -0.036 0.000 1.083 62 L CA 0.429 55.206 54.840 -0.105 0.000 0.790 62 L CB -0.492 41.448 42.059 -0.199 0.000 0.942 62 L HN 0.151 nan 8.230 nan 0.000 0.452 63 D N 0.142 120.527 120.400 -0.025 0.000 2.608 63 D HA 0.019 4.654 4.640 -0.007 0.000 0.224 63 D C 1.205 177.511 176.300 0.009 0.000 1.123 63 D CA 0.160 54.164 54.000 0.007 0.000 1.030 63 D CB 0.653 41.459 40.800 0.010 0.000 1.093 63 D HN -0.112 nan 8.370 nan 0.000 0.497 64 S N 1.845 117.552 115.700 0.010 0.000 2.419 64 S HA -0.159 4.307 4.470 -0.007 0.000 0.233 64 S C 1.618 176.226 174.600 0.015 0.000 1.016 64 S CA 0.925 59.131 58.200 0.010 0.000 0.974 64 S CB -0.082 63.124 63.200 0.009 0.000 0.786 64 S HN 0.671 nan 8.310 nan 0.000 0.492 65 N N 0.568 119.281 118.700 0.022 0.000 2.280 65 N HA 0.031 4.767 4.740 -0.007 0.000 0.192 65 N C -0.148 175.377 175.510 0.024 0.000 1.109 65 N CA 0.060 53.125 53.050 0.024 0.000 0.855 65 N CB -0.271 38.234 38.487 0.031 0.000 0.974 65 N HN 0.178 nan 8.380 nan 0.000 0.482 66 R N 0.250 120.765 120.500 0.023 0.000 3.322 66 R HA -0.119 4.216 4.340 -0.007 0.000 0.266 66 R C -0.918 175.398 176.300 0.026 0.000 1.072 66 R CA 0.983 57.096 56.100 0.022 0.000 0.715 66 R CB -2.148 28.162 30.300 0.017 0.000 1.199 66 R HN 0.513 nan 8.270 nan 0.000 0.421 67 D N -1.077 119.343 120.400 0.034 0.000 2.363 67 D HA 0.065 4.700 4.640 -0.007 0.000 0.214 67 D C 0.438 176.761 176.300 0.037 0.000 1.093 67 D CA -0.353 53.669 54.000 0.037 0.000 0.837 67 D CB 0.239 41.066 40.800 0.045 0.000 0.948 67 D HN 0.277 nan 8.370 nan 0.000 0.507 68 N N 0.222 118.942 118.700 0.034 0.000 2.882 68 N HA -0.160 4.575 4.740 -0.007 0.000 0.249 68 N C -1.175 174.360 175.510 0.041 0.000 1.079 68 N CA 0.820 53.890 53.050 0.033 0.000 0.800 68 N CB -0.768 37.736 38.487 0.029 0.000 1.124 68 N HN 0.602 nan 8.380 nan 0.000 0.557 69 E N -1.025 119.206 120.200 0.051 0.000 2.392 69 E HA 0.382 4.727 4.350 -0.007 0.000 0.279 69 E C -0.945 175.709 176.600 0.090 0.000 0.964 69 E CA -0.774 55.665 56.400 0.065 0.000 0.777 69 E CB 2.226 31.967 29.700 0.069 0.000 1.249 69 E HN -0.078 nan 8.360 nan 0.000 0.449 70 V N 2.815 122.800 119.914 0.119 0.000 2.350 70 V HA 0.125 4.241 4.120 -0.007 0.000 0.276 70 V C -0.242 176.043 176.094 0.319 0.000 1.028 70 V CA -0.542 61.866 62.300 0.180 0.000 0.860 70 V CB 0.991 32.920 31.823 0.177 0.000 0.990 70 V HN 0.650 nan 8.190 nan 0.000 0.453 71 D N 3.055 123.618 120.400 0.272 0.000 2.423 71 D HA 0.113 4.749 4.640 -0.007 0.000 0.255 71 D C 0.989 177.370 176.300 0.134 0.000 1.174 71 D CA -0.732 53.459 54.000 0.317 0.000 1.008 71 D CB 0.695 41.616 40.800 0.202 0.000 1.101 71 D HN 0.247 nan 8.370 nan 0.000 0.516 72 F N -0.217 119.542 119.950 -0.319 0.000 2.120 72 F HA -0.207 4.316 4.527 -0.007 0.000 0.300 72 F C 2.400 178.055 175.800 -0.241 0.000 1.095 72 F CA 2.186 59.717 58.000 -0.783 0.000 1.249 72 F CB -0.228 38.372 39.000 -0.666 0.000 0.995 72 F HN 0.545 nan 8.300 nan 0.000 0.480 73 Q N 0.113 119.849 119.800 -0.107 0.000 2.050 73 Q HA -0.250 4.086 4.340 -0.007 0.000 0.202 73 Q C 2.093 178.018 176.000 -0.124 0.000 0.980 73 Q CA 2.186 57.919 55.803 -0.116 0.000 0.840 73 Q CB -0.255 28.483 28.738 -0.000 0.000 0.898 73 Q HN 0.571 nan 8.270 nan 0.000 0.424 74 E N -0.736 119.441 120.200 -0.038 0.000 2.150 74 E HA -0.209 4.137 4.350 -0.007 0.000 0.193 74 E C 1.651 178.270 176.600 0.032 0.000 0.985 74 E CA 1.076 57.480 56.400 0.006 0.000 0.814 74 E CB -0.184 29.548 29.700 0.054 0.000 0.752 74 E HN 0.469 nan 8.360 nan 0.000 0.466 75 Y N 0.541 120.759 120.300 -0.137 0.000 2.181 75 Y HA -0.283 4.263 4.550 -0.006 0.000 0.288 75 Y C 2.113 177.892 175.900 -0.202 0.000 1.146 75 Y CA 1.340 59.384 58.100 -0.093 0.000 1.164 75 Y CB -0.336 38.064 38.460 -0.100 0.000 0.982 75 Y HN 0.051 nan 8.280 nan 0.000 0.515 76 C N -0.922 118.134 119.300 -0.406 0.000 2.429 76 C HA -0.140 4.316 4.460 -0.007 0.000 0.277 76 C C 2.786 177.613 174.990 -0.271 0.000 1.262 76 C CA 1.015 59.773 59.018 -0.434 0.000 1.733 76 C CB -1.243 26.241 27.740 -0.427 0.000 2.010 76 C HN 0.502 nan 8.230 nan 0.000 0.483 77 V N 0.736 120.553 119.914 -0.162 0.000 2.332 77 V HA -0.234 3.882 4.120 -0.007 0.000 0.248 77 V C 2.140 178.202 176.094 -0.054 0.000 1.055 77 V CA 2.342 64.589 62.300 -0.088 0.000 1.038 77 V CB -0.822 30.978 31.823 -0.039 0.000 0.651 77 V HN 0.547 nan 8.190 nan 0.000 0.450 78 F N 0.499 120.314 119.950 -0.225 0.000 2.102 78 F HA -0.142 4.381 4.527 -0.006 0.000 0.298 78 F C 2.036 177.650 175.800 -0.309 0.000 1.105 78 F CA 1.555 59.407 58.000 -0.248 0.000 1.239 78 F CB -0.442 38.405 39.000 -0.254 0.000 0.991 78 F HN 0.027 nan 8.300 nan 0.000 0.474 79 L N -0.641 120.233 121.223 -0.582 0.000 2.131 79 L HA -0.196 4.140 4.340 -0.007 0.000 0.210 79 L C 2.461 179.089 176.870 -0.404 0.000 1.092 79 L CA 1.371 55.821 54.840 -0.650 0.000 0.759 79 L CB -1.088 40.605 42.059 -0.610 0.000 0.903 79 L HN 0.136 nan 8.230 nan 0.000 0.435 80 S N -0.506 115.027 115.700 -0.279 0.000 2.383 80 S HA -0.206 4.260 4.470 -0.007 0.000 0.227 80 S C 2.165 176.673 174.600 -0.152 0.000 1.026 80 S CA 1.384 59.476 58.200 -0.179 0.000 0.981 80 S CB -0.442 62.683 63.200 -0.125 0.000 0.818 80 S HN 0.658 nan 8.310 nan 0.000 0.472 81 C N 2.010 121.216 119.300 -0.156 0.000 2.432 81 C HA 0.007 4.462 4.460 -0.007 0.000 0.277 81 C C 2.353 177.272 174.990 -0.119 0.000 1.249 81 C CA 0.323 59.284 59.018 -0.095 0.000 1.725 81 C CB -1.488 26.238 27.740 -0.023 0.000 2.028 81 C HN 0.567 nan 8.230 nan 0.000 0.477 82 I N 2.009 122.421 120.570 -0.265 0.000 2.118 82 I HA -0.214 3.952 4.170 -0.007 0.000 0.241 82 I C 3.075 179.112 176.117 -0.133 0.000 1.070 82 I CA 2.017 63.171 61.300 -0.243 0.000 1.327 82 I CB -0.760 36.955 38.000 -0.476 0.000 1.034 82 I HN 0.487 nan 8.210 nan 0.000 0.405 83 A N -0.075 122.651 122.820 -0.158 0.000 1.978 83 A HA -0.262 4.053 4.320 -0.007 0.000 0.220 83 A C 2.239 179.806 177.584 -0.028 0.000 1.170 83 A CA 1.854 53.840 52.037 -0.086 0.000 0.636 83 A CB -0.558 18.380 19.000 -0.104 0.000 0.810 83 A HN 0.396 nan 8.150 nan 0.000 0.448 84 M N -1.342 118.239 119.600 -0.032 0.000 2.254 84 M HA -0.000 4.475 4.480 -0.007 0.000 0.265 84 M C 1.911 178.241 176.300 0.049 0.000 1.066 84 M CA 1.225 56.529 55.300 0.006 0.000 1.123 84 M CB -0.218 32.382 32.600 -0.000 0.000 1.388 84 M HN 0.289 nan 8.290 nan 0.000 0.425 85 M N -1.290 118.343 119.600 0.054 0.000 2.175 85 M HA -0.173 4.302 4.480 -0.007 0.000 0.264 85 M C 2.266 178.648 176.300 0.138 0.000 1.063 85 M CA 1.208 56.577 55.300 0.114 0.000 1.119 85 M CB -1.595 31.075 32.600 0.115 0.000 1.377 85 M HN 0.348 nan 8.290 nan 0.000 0.415 86 C N 0.483 119.845 119.300 0.102 0.000 2.440 86 C HA -0.125 4.331 4.460 -0.007 0.000 0.278 86 C C 2.539 177.665 174.990 0.226 0.000 1.295 86 C CA 1.105 60.205 59.018 0.136 0.000 1.738 86 C CB -1.551 26.262 27.740 0.122 0.000 1.987 86 C HN 0.615 nan 8.230 nan 0.000 0.492 87 N N 1.364 120.169 118.700 0.174 0.000 2.061 87 N HA -0.169 4.567 4.740 -0.007 0.000 0.193 87 N C 1.645 177.230 175.510 0.126 0.000 1.030 87 N CA 1.667 54.825 53.050 0.179 0.000 0.856 87 N CB -0.315 38.212 38.487 0.067 0.000 1.023 87 N HN 0.415 nan 8.380 nan 0.000 0.424 88 E N -0.260 119.965 120.200 0.042 0.000 2.130 88 E HA -0.215 4.131 4.350 -0.007 0.000 0.196 88 E C 1.754 178.032 176.600 -0.536 0.000 0.998 88 E CA 0.706 57.055 56.400 -0.085 0.000 0.806 88 E CB -0.639 29.138 29.700 0.128 0.000 0.738 88 E HN 0.552 nan 8.360 nan 0.000 0.459 89 F N 0.507 119.968 119.950 -0.816 0.000 2.095 89 F HA -0.239 4.291 4.527 0.004 0.000 0.298 89 F C 2.046 177.450 175.800 -0.660 0.000 1.104 89 F CA 1.438 58.777 58.000 -1.102 0.000 1.232 89 F CB -0.432 38.122 39.000 -0.744 0.000 0.987 89 F HN -0.080 nan 8.300 nan 0.000 0.475 90 F N 0.580 120.347 119.950 -0.306 0.000 2.206 90 F HA -0.078 4.441 4.527 -0.013 0.000 0.298 90 F C 2.404 178.022 175.800 -0.304 0.000 1.090 90 F CA 1.498 59.324 58.000 -0.289 0.000 1.323 90 F CB -0.739 38.218 39.000 -0.071 0.000 1.028 90 F HN -0.028 nan 8.300 nan 0.000 0.492 91 E N -0.295 119.857 120.200 -0.080 0.000 2.472 91 E HA 0.023 4.369 4.350 -0.007 0.000 0.200 91 E C 1.512 178.018 176.600 -0.158 0.000 1.046 91 E CA 0.625 56.972 56.400 -0.088 0.000 0.871 91 E CB -0.266 29.407 29.700 -0.045 0.000 0.806 91 E HN 0.431 nan 8.360 nan 0.000 0.533 92 G N -0.141 108.465 108.800 -0.323 0.000 2.131 92 G HA2 -0.297 3.658 3.960 -0.007 0.000 0.223 92 G HA3 -0.297 3.658 3.960 -0.007 0.000 0.223 92 G C 0.275 175.103 174.900 -0.120 0.000 0.990 92 G CA -0.306 44.617 45.100 -0.295 0.000 0.671 92 G HN 0.373 nan 8.290 nan 0.000 0.521 93 F N -0.692 119.207 119.950 -0.085 0.000 2.905 93 F HA -0.183 4.339 4.527 -0.007 0.000 0.291 93 F C 0.061 175.849 175.800 -0.021 0.000 1.002 93 F CA 0.023 58.006 58.000 -0.027 0.000 0.978 93 F CB -1.428 37.565 39.000 -0.013 0.000 1.036 93 F HN 0.432 nan 8.300 nan 0.000 0.820 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P CA 0.000 63.145 63.100 0.075 0.000 0.800 94 P CB 0.000 31.724 31.700 0.039 0.000 0.726