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 3d5j_1_A DATA FIRST_RESID -2 DATA SEQUENCE SHMMVSQETV AHVKDLIGQK EVFVAAKTYC PYSKATLSTL FQELNVPKSK DATA SEQUENCE ALVLELDEMS NGSEIQDALE EISGQKTVPN VYINGKHIGG NSDLETLKKN DATA SEQUENCE GKLAEILKPV FQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.607 174.600 0.011 0.000 1.055 -2 S CA 0.000 58.162 58.200 -0.064 0.000 1.107 -2 S CB 0.000 63.163 63.200 -0.061 0.000 0.593 -1 H N 1.209 120.291 119.070 0.019 0.000 1.452 -1 H HA -0.218 4.344 4.556 0.010 0.000 0.090 -1 H C 1.215 176.553 175.328 0.018 0.000 0.648 -1 H CA 1.812 57.872 56.048 0.020 0.000 1.901 -1 H CB -1.698 28.075 29.762 0.018 0.000 2.257 -1 H HN 0.466 nan 8.280 nan 0.000 0.961 0 M N 0.676 120.380 119.600 0.173 0.000 2.632 0 M HA -0.032 4.456 4.480 0.013 0.000 0.256 0 M C 2.177 178.512 176.300 0.059 0.000 1.080 0 M CA 1.035 56.387 55.300 0.087 0.000 1.084 0 M CB -0.196 32.441 32.600 0.062 0.000 1.439 0 M HN 0.298 nan 8.290 nan 0.000 0.509 1 M N -0.238 119.399 119.600 0.062 0.000 2.659 1 M HA 0.027 4.515 4.480 0.013 0.000 0.243 1 M C 0.544 176.858 176.300 0.023 0.000 1.111 1 M CA 0.011 55.333 55.300 0.037 0.000 1.070 1 M CB 0.017 32.638 32.600 0.035 0.000 1.525 1 M HN 0.006 nan 8.290 nan 0.000 0.517 2 V N 2.344 122.272 119.914 0.024 0.000 2.644 2 V HA -0.039 4.089 4.120 0.013 0.000 0.305 2 V C 0.581 176.683 176.094 0.013 0.000 1.053 2 V CA -0.128 62.181 62.300 0.014 0.000 1.186 2 V CB 0.594 32.427 31.823 0.017 0.000 0.895 2 V HN 0.509 nan 8.190 nan 0.000 0.490 3 S N 5.700 121.406 115.700 0.009 0.000 2.603 3 S HA 0.164 4.642 4.470 0.013 0.000 0.268 3 S C 0.941 175.545 174.600 0.007 0.000 1.317 3 S CA 0.056 58.261 58.200 0.007 0.000 1.012 3 S CB 1.454 64.655 63.200 0.002 0.000 0.926 3 S HN 0.879 nan 8.310 nan 0.000 0.539 4 Q N 0.899 120.701 119.800 0.004 0.000 2.156 4 Q HA -0.256 4.092 4.340 0.013 0.000 0.211 4 Q C 1.463 177.467 176.000 0.006 0.000 0.995 4 Q CA 2.491 58.295 55.803 0.002 0.000 0.877 4 Q CB -0.489 28.249 28.738 -0.000 0.000 0.920 4 Q HN 0.899 nan 8.270 nan 0.000 0.416 5 E N -0.824 119.380 120.200 0.007 0.000 2.047 5 E HA -0.077 4.280 4.350 0.013 0.000 0.191 5 E C 2.085 178.707 176.600 0.036 0.000 0.987 5 E CA 1.749 58.155 56.400 0.011 0.000 0.799 5 E CB -0.429 29.267 29.700 -0.007 0.000 0.752 5 E HN 0.344 nan 8.360 nan 0.000 0.449 6 T N 0.273 114.847 114.554 0.033 0.000 2.746 6 T HA -0.126 4.231 4.350 0.013 0.000 0.267 6 T C 1.994 176.736 174.700 0.070 0.000 1.039 6 T CA 1.224 63.363 62.100 0.065 0.000 1.142 6 T CB -0.338 68.553 68.868 0.039 0.000 0.866 6 T HN -0.042 nan 8.240 nan 0.000 0.444 7 V N 1.593 121.523 119.914 0.027 0.000 2.343 7 V HA -0.166 3.962 4.120 0.013 0.000 0.247 7 V C 2.864 178.944 176.094 -0.023 0.000 1.051 7 V CA 1.711 64.009 62.300 -0.004 0.000 1.036 7 V CB -1.147 30.669 31.823 -0.011 0.000 0.654 7 V HN 0.533 nan 8.190 nan 0.000 0.451 8 A N -0.590 122.230 122.820 -0.000 0.000 1.902 8 A HA -0.306 4.022 4.320 0.013 0.000 0.217 8 A C 2.106 179.691 177.584 0.000 0.000 1.181 8 A CA 2.323 54.354 52.037 -0.010 0.000 0.623 8 A CB -0.828 18.175 19.000 0.005 0.000 0.818 8 A HN 0.746 nan 8.150 nan 0.000 0.443 9 H N -0.293 118.746 119.070 -0.052 0.000 2.353 9 H HA -0.059 4.505 4.556 0.012 0.000 0.300 9 H C 1.809 177.096 175.328 -0.069 0.000 1.090 9 H CA 1.906 57.926 56.048 -0.048 0.000 1.327 9 H CB -0.270 29.476 29.762 -0.027 0.000 1.383 9 H HN 0.119 nan 8.280 nan 0.000 0.508 10 V N 0.982 120.801 119.914 -0.159 0.000 2.343 10 V HA -0.249 3.878 4.120 0.013 0.000 0.247 10 V C 2.333 178.207 176.094 -0.366 0.000 1.051 10 V CA 2.170 64.322 62.300 -0.247 0.000 1.036 10 V CB -0.416 31.333 31.823 -0.123 0.000 0.654 10 V HN 0.431 nan 8.190 nan 0.000 0.451 11 K N -0.227 120.000 120.400 -0.289 0.000 2.063 11 K HA -0.217 4.111 4.320 0.013 0.000 0.208 11 K C 1.937 178.349 176.600 -0.313 0.000 1.048 11 K CA 1.793 57.885 56.287 -0.325 0.000 0.928 11 K CB -0.375 32.000 32.500 -0.209 0.000 0.713 11 K HN 0.454 nan 8.250 nan 0.000 0.442 12 D N 1.102 121.356 120.400 -0.243 0.000 2.104 12 D HA -0.154 4.494 4.640 0.013 0.000 0.194 12 D C 1.981 178.135 176.300 -0.243 0.000 0.994 12 D CA 1.048 54.928 54.000 -0.201 0.000 0.830 12 D CB -0.243 40.476 40.800 -0.135 0.000 0.959 12 D HN 0.136 nan 8.370 nan 0.000 0.452 13 L N 0.461 121.480 121.223 -0.340 0.000 2.046 13 L HA -0.147 4.201 4.340 0.013 0.000 0.208 13 L C 2.599 179.293 176.870 -0.293 0.000 1.077 13 L CA 0.756 55.449 54.840 -0.246 0.000 0.747 13 L CB -0.403 41.544 42.059 -0.187 0.000 0.896 13 L HN 0.030 nan 8.230 nan 0.000 0.432 14 I N 0.150 120.300 120.570 -0.700 0.000 2.208 14 I HA -0.231 3.947 4.170 0.013 0.000 0.245 14 I C 2.408 178.309 176.117 -0.360 0.000 1.097 14 I CA 1.583 62.332 61.300 -0.918 0.000 1.363 14 I CB -0.757 36.530 38.000 -1.189 0.000 1.051 14 I HN 0.300 nan 8.210 nan 0.000 0.413 15 G N -0.545 108.091 108.800 -0.273 0.000 2.848 15 G HA2 -0.183 3.785 3.960 0.013 0.000 0.208 15 G HA3 -0.183 3.785 3.960 0.013 0.000 0.208 15 G C 1.471 176.329 174.900 -0.070 0.000 1.152 15 G CA 0.002 45.019 45.100 -0.138 0.000 0.789 15 G HN 0.409 nan 8.290 nan 0.000 0.531 16 Q N -0.620 119.147 119.800 -0.056 0.000 2.123 16 Q HA 0.026 4.374 4.340 0.013 0.000 0.199 16 Q C 0.362 176.374 176.000 0.020 0.000 0.966 16 Q CA 0.833 56.629 55.803 -0.012 0.000 0.845 16 Q CB 0.124 28.862 28.738 -0.000 0.000 0.907 16 Q HN 0.102 nan 8.270 nan 0.000 0.439 17 K N -0.295 120.138 120.400 0.055 0.000 2.435 17 K HA 0.177 4.505 4.320 0.013 0.000 0.251 17 K C 0.133 176.781 176.600 0.080 0.000 0.954 17 K CA -0.322 56.005 56.287 0.067 0.000 0.820 17 K CB 1.552 34.106 32.500 0.090 0.000 1.292 17 K HN 0.015 nan 8.250 nan 0.000 0.436 18 E N 0.130 120.362 120.200 0.054 0.000 2.097 18 E HA -0.111 4.247 4.350 0.013 0.000 0.196 18 E C 0.182 176.838 176.600 0.093 0.000 1.000 18 E CA 1.109 57.538 56.400 0.049 0.000 0.804 18 E CB 0.198 29.898 29.700 0.001 0.000 0.740 18 E HN 0.123 nan 8.360 nan 0.000 0.454 19 V N 1.310 121.293 119.914 0.114 0.000 2.370 19 V HA 0.255 4.383 4.120 0.013 0.000 0.283 19 V C -0.863 175.391 176.094 0.267 0.000 1.023 19 V CA -0.563 61.834 62.300 0.162 0.000 0.857 19 V CB 0.924 32.803 31.823 0.094 0.000 0.985 19 V HN 0.060 nan 8.190 nan 0.000 0.443 20 F N 5.950 125.988 119.950 0.147 0.000 2.467 20 F HA 0.780 5.315 4.527 0.013 0.000 0.336 20 F C -0.605 175.313 175.800 0.198 0.000 1.123 20 F CA -0.524 57.570 58.000 0.157 0.000 0.964 20 F CB 1.698 40.780 39.000 0.136 0.000 1.136 20 F HN 0.251 nan 8.300 nan 0.000 0.447 21 V N 5.800 125.442 119.914 -0.454 0.000 2.482 21 V HA 0.600 4.728 4.120 0.013 0.000 0.295 21 V C -0.255 175.476 176.094 -0.606 0.000 1.026 21 V CA -0.934 61.182 62.300 -0.306 0.000 0.856 21 V CB 1.277 33.089 31.823 -0.020 0.000 1.001 21 V HN 0.997 nan 8.190 nan 0.000 0.424 22 A N 4.044 126.619 122.820 -0.410 0.000 2.350 22 A HA 0.847 5.174 4.320 0.013 0.000 0.293 22 A C 0.425 177.983 177.584 -0.043 0.000 1.231 22 A CA 0.349 52.276 52.037 -0.182 0.000 0.883 22 A CB 0.308 19.377 19.000 0.114 0.000 1.133 22 A HN 1.339 nan 8.150 nan 0.000 0.533 23 A N 2.800 125.589 122.820 -0.051 0.000 2.344 23 A HA 0.911 5.239 4.320 0.013 0.000 0.307 23 A C -0.202 177.398 177.584 0.026 0.000 1.151 23 A CA -0.787 51.249 52.037 -0.001 0.000 0.842 23 A CB 1.245 20.233 19.000 -0.021 0.000 1.350 23 A HN 0.819 nan 8.150 nan 0.000 0.459 24 K N -0.598 119.829 120.400 0.045 0.000 2.581 24 K HA 0.374 4.702 4.320 0.013 0.000 0.249 24 K C 0.720 177.344 176.600 0.039 0.000 0.966 24 K CA 0.282 56.609 56.287 0.067 0.000 0.811 24 K CB 1.404 33.971 32.500 0.112 0.000 1.223 24 K HN 0.800 nan 8.250 nan 0.000 0.438 25 T N 1.246 115.787 114.554 -0.021 0.000 2.803 25 T HA -0.167 4.191 4.350 0.013 0.000 0.269 25 T C 1.287 175.879 174.700 -0.179 0.000 1.052 25 T CA 1.235 63.250 62.100 -0.143 0.000 1.136 25 T CB -0.435 68.284 68.868 -0.249 0.000 0.864 25 T HN 0.634 nan 8.240 nan 0.000 0.467 26 Y N 0.646 120.938 120.300 -0.014 0.000 2.561 26 Y HA 0.282 4.844 4.550 0.020 0.000 0.291 26 Y C 1.971 177.848 175.900 -0.038 0.000 1.141 26 Y CA -0.525 57.562 58.100 -0.022 0.000 1.303 26 Y CB -0.258 38.193 38.460 -0.015 0.000 1.015 26 Y HN 0.352 nan 8.280 nan 0.000 0.547 27 C N 2.990 122.350 119.300 0.101 0.000 2.373 27 C HA 0.239 4.707 4.460 0.013 0.000 0.354 27 C C -1.006 173.951 174.990 -0.054 0.000 1.249 27 C CA -2.368 56.669 59.018 0.031 0.000 1.784 27 C CB 0.326 28.115 27.740 0.082 0.000 2.408 27 C HN 0.236 nan 8.230 nan 0.000 0.542 28 P HA -0.122 nan 4.420 nan 0.000 0.215 28 P C 0.768 177.962 177.300 -0.177 0.000 1.153 28 P CA 1.802 64.757 63.100 -0.242 0.000 0.853 28 P CB -0.079 31.371 31.700 -0.417 0.000 0.788 29 Y N -0.933 119.385 120.300 0.030 0.000 2.274 29 Y HA -0.142 4.409 4.550 0.001 0.000 0.290 29 Y C 2.840 178.755 175.900 0.025 0.000 1.145 29 Y CA 1.127 59.241 58.100 0.024 0.000 1.203 29 Y CB -0.903 37.571 38.460 0.023 0.000 0.984 29 Y HN 0.012 nan 8.280 nan 0.000 0.533 30 S N 0.209 116.000 115.700 0.152 0.000 2.371 30 S HA -0.145 4.333 4.470 0.013 0.000 0.224 30 S C 2.066 176.709 174.600 0.073 0.000 1.029 30 S CA 0.924 59.186 58.200 0.103 0.000 0.978 30 S CB -0.097 63.152 63.200 0.082 0.000 0.833 30 S HN 0.263 nan 8.310 nan 0.000 0.466 31 K N 1.243 121.668 120.400 0.042 0.000 2.097 31 K HA -0.008 4.320 4.320 0.013 0.000 0.206 31 K C 2.376 179.006 176.600 0.050 0.000 1.049 31 K CA 1.201 57.505 56.287 0.029 0.000 0.933 31 K CB -0.727 31.770 32.500 -0.004 0.000 0.717 31 K HN 0.485 nan 8.250 nan 0.000 0.442 32 A N 0.933 123.788 122.820 0.059 0.000 1.877 32 A HA -0.141 4.186 4.320 0.013 0.000 0.216 32 A C 2.389 180.012 177.584 0.065 0.000 1.186 32 A CA 2.113 54.190 52.037 0.067 0.000 0.620 32 A CB -0.967 18.091 19.000 0.097 0.000 0.822 32 A HN 0.257 nan 8.150 nan 0.000 0.443 33 T N 0.354 114.953 114.554 0.077 0.000 2.746 33 T HA -0.076 4.281 4.350 0.013 0.000 0.267 33 T C 1.800 176.537 174.700 0.061 0.000 1.039 33 T CA 1.514 63.646 62.100 0.054 0.000 1.142 33 T CB -0.374 68.531 68.868 0.061 0.000 0.866 33 T HN 0.365 nan 8.240 nan 0.000 0.444 34 L N 0.397 121.696 121.223 0.127 0.000 2.056 34 L HA -0.066 4.282 4.340 0.013 0.000 0.207 34 L C 2.889 179.909 176.870 0.251 0.000 1.078 34 L CA 0.903 55.907 54.840 0.273 0.000 0.749 34 L CB -0.555 41.639 42.059 0.226 0.000 0.901 34 L HN 0.207 nan 8.230 nan 0.000 0.433 35 S N -0.664 115.115 115.700 0.132 0.000 2.359 35 S HA -0.193 4.285 4.470 0.013 0.000 0.224 35 S C 2.021 176.653 174.600 0.054 0.000 1.035 35 S CA 1.927 60.184 58.200 0.096 0.000 1.018 35 S CB -0.295 62.940 63.200 0.059 0.000 0.876 35 S HN 0.438 nan 8.310 nan 0.000 0.448 36 T N 2.765 117.330 114.554 0.018 0.000 2.652 36 T HA -0.024 4.334 4.350 0.013 0.000 0.267 36 T C 1.781 176.426 174.700 -0.091 0.000 1.039 36 T CA 1.172 63.259 62.100 -0.023 0.000 1.153 36 T CB -0.459 68.394 68.868 -0.025 0.000 0.863 36 T HN 0.233 nan 8.240 nan 0.000 0.428 37 L N -0.757 120.337 121.223 -0.217 0.000 2.027 37 L HA 0.015 4.363 4.340 0.013 0.000 0.206 37 L C 2.167 178.682 176.870 -0.591 0.000 1.074 37 L CA 1.503 56.026 54.840 -0.527 0.000 0.745 37 L CB -0.384 41.107 42.059 -0.946 0.000 0.898 37 L HN 0.268 nan 8.230 nan 0.000 0.433 38 F N -1.790 118.182 119.950 0.037 0.000 2.582 38 F HA 0.014 4.548 4.527 0.011 0.000 0.290 38 F C 2.496 178.321 175.800 0.041 0.000 1.115 38 F CA -0.032 57.989 58.000 0.034 0.000 1.445 38 F CB 0.048 39.054 39.000 0.010 0.000 1.126 38 F HN -0.037 nan 8.300 nan 0.000 0.574 39 Q N 0.348 120.240 119.800 0.153 0.000 2.252 39 Q HA -0.037 4.311 4.340 0.013 0.000 0.195 39 Q C 2.066 178.104 176.000 0.063 0.000 0.974 39 Q CA 0.923 56.787 55.803 0.102 0.000 0.846 39 Q CB -0.763 28.024 28.738 0.082 0.000 0.943 39 Q HN 0.426 nan 8.270 nan 0.000 0.516 40 E N 0.621 120.843 120.200 0.036 0.000 2.072 40 E HA -0.066 4.291 4.350 0.013 0.000 0.191 40 E C 1.555 178.162 176.600 0.012 0.000 0.985 40 E CA 0.648 57.058 56.400 0.017 0.000 0.801 40 E CB 0.179 29.882 29.700 0.005 0.000 0.750 40 E HN 0.185 nan 8.360 nan 0.000 0.452 41 L N 0.543 121.774 121.223 0.013 0.000 2.640 41 L HA 0.144 4.492 4.340 0.013 0.000 0.230 41 L C 0.003 176.968 176.870 0.159 0.000 1.123 41 L CA -0.155 54.709 54.840 0.039 0.000 0.900 41 L CB 0.039 42.115 42.059 0.027 0.000 1.146 41 L HN 0.108 nan 8.230 nan 0.000 0.484 42 N N -0.336 118.451 118.700 0.144 0.000 2.725 42 N HA -0.149 4.599 4.740 0.013 0.000 0.249 42 N C -0.042 175.681 175.510 0.356 0.000 1.103 42 N CA 0.343 53.530 53.050 0.229 0.000 0.707 42 N CB -1.718 36.883 38.487 0.190 0.000 1.043 42 N HN 0.064 nan 8.380 nan 0.000 0.553 43 V N 1.689 121.718 119.914 0.192 0.000 2.485 43 V HA 0.088 4.216 4.120 0.013 0.000 0.287 43 V C -1.582 174.583 176.094 0.118 0.000 1.022 43 V CA -0.633 61.632 62.300 -0.059 0.000 1.067 43 V CB 0.532 32.188 31.823 -0.279 0.000 0.967 43 V HN 0.020 nan 8.190 nan 0.000 0.479 44 P HA 0.064 nan 4.420 nan 0.000 0.264 44 P C 0.680 178.053 177.300 0.121 0.000 1.193 44 P CA -0.134 63.007 63.100 0.067 0.000 0.763 44 P CB 0.485 32.178 31.700 -0.011 0.000 0.810 45 K N 1.802 122.257 120.400 0.091 0.000 2.209 45 K HA -0.101 4.227 4.320 0.013 0.000 0.204 45 K C 1.760 178.352 176.600 -0.014 0.000 1.048 45 K CA 1.683 57.958 56.287 -0.020 0.000 0.940 45 K CB -0.758 31.663 32.500 -0.131 0.000 0.729 45 K HN 0.573 nan 8.250 nan 0.000 0.451 46 S N 0.512 116.211 115.700 -0.001 0.000 2.469 46 S HA -0.065 4.413 4.470 0.013 0.000 0.238 46 S C 1.366 175.967 174.600 0.002 0.000 0.998 46 S CA 0.868 59.065 58.200 -0.005 0.000 0.957 46 S CB -0.049 63.149 63.200 -0.004 0.000 0.764 46 S HN 0.244 nan 8.310 nan 0.000 0.514 47 K N 1.036 121.443 120.400 0.012 0.000 2.399 47 K HA 0.525 4.853 4.320 0.013 0.000 0.204 47 K C -0.021 176.615 176.600 0.060 0.000 1.023 47 K CA 0.117 56.405 56.287 0.001 0.000 1.127 47 K CB 0.908 33.358 32.500 -0.083 0.000 0.856 47 K HN 0.434 nan 8.250 nan 0.000 0.514 48 A N 1.145 124.025 122.820 0.100 0.000 2.475 48 A HA 0.631 4.958 4.320 0.013 0.000 0.301 48 A C -1.840 175.789 177.584 0.074 0.000 1.059 48 A CA -0.715 51.421 52.037 0.165 0.000 0.710 48 A CB 1.359 20.601 19.000 0.404 0.000 1.288 48 A HN 0.143 nan 8.150 nan 0.000 0.408 49 L N 2.392 123.673 121.223 0.096 0.000 2.343 49 L HA 0.695 5.043 4.340 0.013 0.000 0.278 49 L C -1.312 175.499 176.870 -0.100 0.000 0.996 49 L CA -0.332 54.525 54.840 0.029 0.000 0.831 49 L CB 1.620 43.766 42.059 0.144 0.000 1.232 49 L HN 0.404 nan 8.230 nan 0.000 0.413 50 V N 6.634 126.456 119.914 -0.153 0.000 2.357 50 V HA 0.425 4.553 4.120 0.013 0.000 0.284 50 V C -0.069 175.908 176.094 -0.196 0.000 1.018 50 V CA -0.528 61.644 62.300 -0.213 0.000 0.841 50 V CB 1.567 33.270 31.823 -0.201 0.000 0.991 50 V HN 0.575 nan 8.190 nan 0.000 0.437 51 L N 4.931 126.000 121.223 -0.256 0.000 2.262 51 L HA 0.482 4.830 4.340 0.013 0.000 0.288 51 L C 0.351 177.165 176.870 -0.093 0.000 1.035 51 L CA -0.333 54.424 54.840 -0.138 0.000 0.820 51 L CB 1.195 43.191 42.059 -0.104 0.000 1.204 51 L HN 0.653 nan 8.230 nan 0.000 0.424 52 E N 4.497 124.662 120.200 -0.057 0.000 1.941 52 E HA 0.104 4.462 4.350 0.013 0.000 0.275 52 E C 0.878 177.480 176.600 0.003 0.000 1.113 52 E CA -0.223 56.159 56.400 -0.031 0.000 0.878 52 E CB 0.874 30.550 29.700 -0.041 0.000 1.070 52 E HN 0.626 nan 8.360 nan 0.000 0.399 53 L N 2.682 123.918 121.223 0.022 0.000 2.079 53 L HA -0.237 4.110 4.340 0.013 0.000 0.210 53 L C 2.090 178.994 176.870 0.056 0.000 1.081 53 L CA 1.204 56.071 54.840 0.044 0.000 0.752 53 L CB -0.562 41.532 42.059 0.058 0.000 0.896 53 L HN 0.580 nan 8.230 nan 0.000 0.433 54 D N -0.062 120.384 120.400 0.078 0.000 2.218 54 D HA -0.262 4.385 4.640 0.013 0.000 0.204 54 D C 1.733 178.084 176.300 0.086 0.000 0.976 54 D CA 1.080 55.148 54.000 0.114 0.000 0.853 54 D CB -0.108 40.831 40.800 0.232 0.000 0.939 54 D HN 0.317 nan 8.370 nan 0.000 0.481 55 E N -0.718 119.512 120.200 0.049 0.000 2.489 55 E HA 0.141 4.499 4.350 0.013 0.000 0.193 55 E C 0.226 176.840 176.600 0.024 0.000 1.057 55 E CA -0.017 56.399 56.400 0.028 0.000 0.866 55 E CB 0.081 29.781 29.700 -0.000 0.000 0.916 55 E HN 0.276 nan 8.360 nan 0.000 0.500 56 M N 0.010 119.629 119.600 0.030 0.000 2.268 56 M HA 0.163 4.651 4.480 0.013 0.000 0.344 56 M C 1.199 177.516 176.300 0.028 0.000 1.106 56 M CA -0.382 54.935 55.300 0.029 0.000 1.010 56 M CB 1.939 34.561 32.600 0.037 0.000 1.649 56 M HN -0.018 nan 8.290 nan 0.000 0.443 57 S N 1.255 116.968 115.700 0.022 0.000 2.419 57 S HA -0.126 4.351 4.470 0.013 0.000 0.233 57 S C 0.996 175.604 174.600 0.014 0.000 1.016 57 S CA 1.469 59.678 58.200 0.016 0.000 0.974 57 S CB -0.366 62.841 63.200 0.011 0.000 0.786 57 S HN 0.863 nan 8.310 nan 0.000 0.492 58 N N 0.975 119.687 118.700 0.020 0.000 2.273 58 N HA 0.228 4.976 4.740 0.013 0.000 0.231 58 N C 1.325 176.852 175.510 0.029 0.000 1.134 58 N CA 0.378 53.440 53.050 0.019 0.000 0.856 58 N CB -0.549 37.951 38.487 0.022 0.000 1.068 58 N HN 0.369 nan 8.380 nan 0.000 0.510 59 G N 0.715 109.534 108.800 0.032 0.000 2.469 59 G HA2 -0.309 3.659 3.960 0.013 0.000 0.219 59 G HA3 -0.309 3.659 3.960 0.013 0.000 0.219 59 G C 1.493 176.414 174.900 0.035 0.000 1.150 59 G CA 1.056 46.181 45.100 0.042 0.000 0.763 59 G HN 0.437 nan 8.290 nan 0.000 0.561 60 S N 0.224 115.931 115.700 0.011 0.000 2.359 60 S HA -0.100 4.377 4.470 0.013 0.000 0.224 60 S C 2.708 177.290 174.600 -0.030 0.000 1.035 60 S CA 2.097 60.285 58.200 -0.020 0.000 1.018 60 S CB -0.407 62.760 63.200 -0.055 0.000 0.876 60 S HN 0.714 nan 8.310 nan 0.000 0.448 61 E N 0.596 120.785 120.200 -0.018 0.000 2.110 61 E HA -0.080 4.277 4.350 0.013 0.000 0.193 61 E C 1.796 178.411 176.600 0.026 0.000 0.988 61 E CA 1.447 57.842 56.400 -0.009 0.000 0.804 61 E CB -0.837 28.863 29.700 0.000 0.000 0.745 61 E HN 0.746 nan 8.360 nan 0.000 0.458 62 I N 0.105 120.705 120.570 0.050 0.000 2.252 62 I HA -0.248 3.930 4.170 0.013 0.000 0.245 62 I C 2.981 179.149 176.117 0.085 0.000 1.102 62 I CA 1.655 63.004 61.300 0.080 0.000 1.385 62 I CB -0.117 37.949 38.000 0.109 0.000 1.064 62 I HN 0.350 nan 8.210 nan 0.000 0.414 63 Q N 0.820 120.666 119.800 0.075 0.000 2.061 63 Q HA -0.259 4.089 4.340 0.013 0.000 0.204 63 Q C 1.744 177.788 176.000 0.074 0.000 0.984 63 Q CA 1.981 57.835 55.803 0.086 0.000 0.846 63 Q CB 0.055 28.838 28.738 0.074 0.000 0.902 63 Q HN 0.447 nan 8.270 nan 0.000 0.421 64 D N -0.036 120.390 120.400 0.044 0.000 2.123 64 D HA -0.166 4.481 4.640 0.013 0.000 0.196 64 D C 1.688 178.015 176.300 0.046 0.000 0.992 64 D CA 1.341 55.369 54.000 0.045 0.000 0.833 64 D CB -0.306 40.495 40.800 0.002 0.000 0.954 64 D HN 0.395 nan 8.370 nan 0.000 0.455 65 A N 0.734 123.577 122.820 0.038 0.000 1.877 65 A HA -0.137 4.191 4.320 0.013 0.000 0.216 65 A C 2.412 180.008 177.584 0.020 0.000 1.186 65 A CA 0.997 53.048 52.037 0.023 0.000 0.620 65 A CB -0.829 18.182 19.000 0.019 0.000 0.822 65 A HN 0.212 nan 8.150 nan 0.000 0.443 66 L N -0.954 120.299 121.223 0.051 0.000 2.141 66 L HA -0.176 4.172 4.340 0.013 0.000 0.209 66 L C 2.633 179.539 176.870 0.059 0.000 1.094 66 L CA 1.664 56.547 54.840 0.071 0.000 0.763 66 L CB -0.385 41.772 42.059 0.162 0.000 0.908 66 L HN 0.601 nan 8.230 nan 0.000 0.437 67 E N 0.347 120.587 120.200 0.067 0.000 2.072 67 E HA -0.287 4.071 4.350 0.013 0.000 0.191 67 E C 2.069 178.692 176.600 0.038 0.000 0.985 67 E CA 1.251 57.688 56.400 0.062 0.000 0.801 67 E CB 0.088 29.836 29.700 0.080 0.000 0.750 67 E HN 0.458 nan 8.360 nan 0.000 0.452 68 E N 0.308 120.526 120.200 0.031 0.000 2.077 68 E HA -0.202 4.156 4.350 0.013 0.000 0.193 68 E C 2.098 178.697 176.600 -0.001 0.000 0.989 68 E CA 1.202 57.612 56.400 0.017 0.000 0.800 68 E CB -0.084 29.624 29.700 0.013 0.000 0.746 68 E HN 0.336 nan 8.360 nan 0.000 0.452 69 I N 0.497 121.057 120.570 -0.016 0.000 2.226 69 I HA -0.241 3.937 4.170 0.013 0.000 0.245 69 I C 2.365 178.459 176.117 -0.038 0.000 1.100 69 I CA 1.688 62.965 61.300 -0.038 0.000 1.374 69 I CB 0.005 37.960 38.000 -0.075 0.000 1.057 69 I HN 0.205 nan 8.210 nan 0.000 0.413 70 S N -1.758 113.910 115.700 -0.053 0.000 2.589 70 S HA 0.377 4.855 4.470 0.013 0.000 0.235 70 S C 1.437 176.041 174.600 0.008 0.000 1.051 70 S CA 0.343 58.504 58.200 -0.066 0.000 0.978 70 S CB 1.236 64.259 63.200 -0.296 0.000 0.929 70 S HN 0.511 nan 8.310 nan 0.000 0.523 71 G N 1.312 110.124 108.800 0.021 0.000 2.213 71 G HA2 -0.287 3.681 3.960 0.013 0.000 0.236 71 G HA3 -0.287 3.681 3.960 0.013 0.000 0.236 71 G C -0.070 174.866 174.900 0.060 0.000 0.991 71 G CA 0.155 45.279 45.100 0.040 0.000 0.629 71 G HN 0.774 nan 8.290 nan 0.000 0.517 72 Q N 0.862 120.712 119.800 0.083 0.000 2.297 72 Q HA 0.543 4.891 4.340 0.013 0.000 0.267 72 Q C 1.400 177.461 176.000 0.101 0.000 1.006 72 Q CA 0.971 56.842 55.803 0.112 0.000 0.896 72 Q CB 0.800 29.655 28.738 0.195 0.000 1.186 72 Q HN 0.592 nan 8.270 nan 0.000 0.392 73 K N 2.186 122.638 120.400 0.088 0.000 2.352 73 K HA 0.073 4.401 4.320 0.013 0.000 0.194 73 K C 0.655 177.313 176.600 0.096 0.000 1.038 73 K CA 1.058 57.399 56.287 0.089 0.000 1.023 73 K CB 0.156 32.699 32.500 0.072 0.000 0.840 73 K HN 0.825 nan 8.250 nan 0.000 0.519 74 T N -0.622 113.989 114.554 0.094 0.000 2.907 74 T HA 0.510 4.867 4.350 0.013 0.000 0.284 74 T C 0.461 175.231 174.700 0.116 0.000 1.004 74 T CA -0.167 61.991 62.100 0.096 0.000 1.063 74 T CB 1.053 69.963 68.868 0.069 0.000 0.992 74 T HN 0.597 nan 8.240 nan 0.000 0.483 75 V N 0.554 120.542 119.914 0.123 0.000 2.775 75 V HA 0.544 4.672 4.120 0.013 0.000 0.299 75 V C -2.225 173.961 176.094 0.152 0.000 1.062 75 V CA -1.878 60.500 62.300 0.129 0.000 1.063 75 V CB -0.034 31.859 31.823 0.116 0.000 0.994 75 V HN 0.886 nan 8.190 nan 0.000 0.483 76 P HA 0.238 nan 4.420 nan 0.000 0.274 76 P C -1.032 176.335 177.300 0.111 0.000 1.246 76 P CA -0.294 62.870 63.100 0.106 0.000 0.795 76 P CB 0.702 32.456 31.700 0.091 0.000 1.006 77 N N 0.959 119.747 118.700 0.147 0.000 2.491 77 N HA 0.281 5.029 4.740 0.013 0.000 0.274 77 N C -1.645 174.041 175.510 0.294 0.000 1.023 77 N CA -0.476 52.716 53.050 0.236 0.000 0.902 77 N CB 0.972 39.662 38.487 0.339 0.000 1.267 77 N HN -0.002 nan 8.380 nan 0.000 0.503 78 V N 4.364 124.382 119.914 0.173 0.000 2.459 78 V HA 0.481 4.609 4.120 0.013 0.000 0.295 78 V C -0.905 175.270 176.094 0.136 0.000 1.029 78 V CA -0.526 61.881 62.300 0.178 0.000 0.874 78 V CB 0.827 32.672 31.823 0.036 0.000 0.985 78 V HN 0.464 nan 8.190 nan 0.000 0.438 79 Y N 4.416 124.919 120.300 0.339 0.000 2.446 79 Y HA 0.726 5.284 4.550 0.012 0.000 0.345 79 Y C -0.044 175.959 175.900 0.172 0.000 0.984 79 Y CA -0.835 57.413 58.100 0.246 0.000 1.058 79 Y CB 2.071 40.649 38.460 0.198 0.000 1.220 79 Y HN 0.438 nan 8.280 nan 0.000 0.455 80 I N 3.193 123.901 120.570 0.229 0.000 2.512 80 I HA 0.238 4.415 4.170 0.013 0.000 0.287 80 I C -0.869 175.322 176.117 0.124 0.000 1.069 80 I CA -0.974 60.415 61.300 0.149 0.000 1.056 80 I CB 1.563 39.607 38.000 0.073 0.000 1.229 80 I HN 0.655 nan 8.210 nan 0.000 0.429 81 N N 5.233 123.997 118.700 0.106 0.000 2.688 81 N HA -0.203 4.544 4.740 0.013 0.000 0.258 81 N C 0.908 176.467 175.510 0.082 0.000 1.016 81 N CA 1.441 54.535 53.050 0.073 0.000 0.747 81 N CB -0.781 37.738 38.487 0.052 0.000 0.895 81 N HN 1.193 nan 8.380 nan 0.000 0.543 82 G N -1.152 107.712 108.800 0.107 0.000 2.234 82 G HA2 -0.385 3.583 3.960 0.013 0.000 0.260 82 G HA3 -0.385 3.583 3.960 0.013 0.000 0.260 82 G C 0.079 175.084 174.900 0.175 0.000 0.987 82 G CA 0.796 45.961 45.100 0.109 0.000 0.625 82 G HN 0.674 nan 8.290 nan 0.000 0.532 83 K N 0.987 121.489 120.400 0.169 0.000 2.248 83 K HA 0.334 4.661 4.320 0.013 0.000 0.281 83 K C -0.216 176.448 176.600 0.106 0.000 1.054 83 K CA -0.736 55.625 56.287 0.123 0.000 0.903 83 K CB 0.200 32.730 32.500 0.050 0.000 1.077 83 K HN 0.371 nan 8.250 nan 0.000 0.474 84 H N 7.439 126.441 119.070 -0.114 0.000 3.089 84 H HA 0.046 4.609 4.556 0.011 0.000 0.262 84 H C 1.008 176.143 175.328 -0.322 0.000 1.160 84 H CA -0.438 55.286 56.048 -0.539 0.000 1.482 84 H CB 0.553 30.034 29.762 -0.468 0.000 1.511 84 H HN 0.625 nan 8.280 nan 0.000 0.483 85 I N 3.866 124.120 120.570 -0.527 0.000 2.286 85 I HA -0.067 4.110 4.170 0.013 0.000 0.245 85 I C 1.830 177.609 176.117 -0.563 0.000 1.104 85 I CA 1.543 62.608 61.300 -0.391 0.000 1.397 85 I CB -0.914 36.964 38.000 -0.204 0.000 1.072 85 I HN 0.923 nan 8.210 nan 0.000 0.417 86 G N 0.062 108.352 108.800 -0.850 0.000 2.601 86 G HA2 -0.120 3.848 3.960 0.013 0.000 0.224 86 G HA3 -0.120 3.848 3.960 0.013 0.000 0.224 86 G C 0.201 174.972 174.900 -0.215 0.000 1.171 86 G CA -0.300 44.431 45.100 -0.615 0.000 1.009 86 G HN 0.639 nan 8.290 nan 0.000 0.589 87 G N -0.889 107.827 108.800 -0.139 0.000 2.642 87 G HA2 0.510 4.478 3.960 0.013 0.000 0.291 87 G HA3 0.510 4.478 3.960 0.013 0.000 0.291 87 G C 0.973 175.831 174.900 -0.070 0.000 1.345 87 G CA 0.875 45.934 45.100 -0.068 0.000 1.043 87 G HN 0.900 nan 8.290 nan 0.000 0.528 88 N N -0.640 118.035 118.700 -0.042 0.000 2.120 88 N HA -0.188 4.560 4.740 0.013 0.000 0.188 88 N C 2.303 177.779 175.510 -0.056 0.000 1.024 88 N CA 1.947 54.986 53.050 -0.018 0.000 0.852 88 N CB -0.049 38.477 38.487 0.065 0.000 1.003 88 N HN 0.413 nan 8.380 nan 0.000 0.424 89 S N 0.304 115.936 115.700 -0.112 0.000 2.383 89 S HA -0.090 4.388 4.470 0.013 0.000 0.227 89 S C 1.376 175.924 174.600 -0.086 0.000 1.026 89 S CA 0.999 59.136 58.200 -0.105 0.000 0.981 89 S CB -0.226 62.885 63.200 -0.148 0.000 0.818 89 S HN 0.307 nan 8.310 nan 0.000 0.472 90 D N 1.615 121.956 120.400 -0.099 0.000 2.117 90 D HA -0.016 4.632 4.640 0.013 0.000 0.198 90 D C 1.960 178.208 176.300 -0.087 0.000 0.982 90 D CA 0.872 54.811 54.000 -0.102 0.000 0.828 90 D CB -0.422 40.292 40.800 -0.143 0.000 0.967 90 D HN 0.330 nan 8.370 nan 0.000 0.464 91 L N 1.667 122.842 121.223 -0.080 0.000 2.012 91 L HA -0.191 4.157 4.340 0.013 0.000 0.210 91 L C 2.146 178.988 176.870 -0.046 0.000 1.073 91 L CA 1.720 56.523 54.840 -0.061 0.000 0.748 91 L CB -0.331 41.699 42.059 -0.048 0.000 0.891 91 L HN -0.166 nan 8.230 nan 0.000 0.431 92 E N -0.608 119.569 120.200 -0.039 0.000 2.070 92 E HA -0.214 4.144 4.350 0.013 0.000 0.197 92 E C 2.125 178.706 176.600 -0.032 0.000 1.004 92 E CA 1.965 58.348 56.400 -0.029 0.000 0.805 92 E CB -0.691 28.995 29.700 -0.023 0.000 0.744 92 E HN 0.562 nan 8.360 nan 0.000 0.451 93 T N 1.885 116.415 114.554 -0.040 0.000 2.684 93 T HA -0.124 4.234 4.350 0.013 0.000 0.267 93 T C 2.150 176.829 174.700 -0.035 0.000 1.036 93 T CA 1.024 63.101 62.100 -0.038 0.000 1.148 93 T CB -0.272 68.569 68.868 -0.045 0.000 0.863 93 T HN 0.098 nan 8.240 nan 0.000 0.436 94 L N 0.428 121.627 121.223 -0.040 0.000 2.093 94 L HA -0.055 4.293 4.340 0.013 0.000 0.208 94 L C 2.769 179.623 176.870 -0.027 0.000 1.085 94 L CA 1.200 56.019 54.840 -0.035 0.000 0.755 94 L CB -0.449 41.585 42.059 -0.041 0.000 0.904 94 L HN 0.189 nan 8.230 nan 0.000 0.435 95 K N 0.807 121.190 120.400 -0.028 0.000 2.009 95 K HA -0.264 4.064 4.320 0.013 0.000 0.210 95 K C 2.512 179.100 176.600 -0.021 0.000 1.049 95 K CA 2.260 58.533 56.287 -0.024 0.000 0.929 95 K CB -0.059 32.427 32.500 -0.023 0.000 0.714 95 K HN 0.240 nan 8.250 nan 0.000 0.440 96 K N 1.114 121.502 120.400 -0.021 0.000 2.057 96 K HA -0.123 4.205 4.320 0.013 0.000 0.206 96 K C 1.686 178.275 176.600 -0.018 0.000 1.050 96 K CA 1.758 58.034 56.287 -0.019 0.000 0.935 96 K CB -1.057 31.432 32.500 -0.017 0.000 0.715 96 K HN 0.218 nan 8.250 nan 0.000 0.439 97 N N -0.336 118.352 118.700 -0.020 0.000 2.184 97 N HA -0.108 4.640 4.740 0.013 0.000 0.190 97 N C 1.606 177.106 175.510 -0.017 0.000 1.011 97 N CA 1.911 54.950 53.050 -0.018 0.000 0.867 97 N CB -0.232 38.243 38.487 -0.020 0.000 0.993 97 N HN 0.808 nan 8.380 nan 0.000 0.433 98 G N -0.807 107.983 108.800 -0.018 0.000 2.225 98 G HA2 -0.350 3.618 3.960 0.013 0.000 0.254 98 G HA3 -0.350 3.618 3.960 0.013 0.000 0.254 98 G C 1.229 176.121 174.900 -0.014 0.000 0.988 98 G CA 0.886 45.975 45.100 -0.017 0.000 0.625 98 G HN 0.328 nan 8.290 nan 0.000 0.527 99 K N -0.168 120.224 120.400 -0.014 0.000 2.155 99 K HA 0.283 4.611 4.320 0.013 0.000 0.203 99 K C 2.340 178.936 176.600 -0.006 0.000 1.052 99 K CA 1.304 57.585 56.287 -0.010 0.000 0.948 99 K CB -0.377 32.115 32.500 -0.013 0.000 0.728 99 K HN 0.453 nan 8.250 nan 0.000 0.448 100 L N 0.395 121.612 121.223 -0.010 0.000 2.046 100 L HA -0.101 4.247 4.340 0.013 0.000 0.208 100 L C 1.911 178.790 176.870 0.014 0.000 1.077 100 L CA 2.054 56.892 54.840 -0.004 0.000 0.747 100 L CB -0.935 41.116 42.059 -0.013 0.000 0.896 100 L HN 0.163 nan 8.230 nan 0.000 0.432 101 A N -0.769 122.054 122.820 0.004 0.000 1.902 101 A HA -0.232 4.095 4.320 0.013 0.000 0.217 101 A C 2.158 179.755 177.584 0.022 0.000 1.181 101 A CA 1.851 53.891 52.037 0.005 0.000 0.623 101 A CB -0.642 18.343 19.000 -0.025 0.000 0.818 101 A HN 0.623 nan 8.150 nan 0.000 0.443 102 E N -0.401 119.807 120.200 0.013 0.000 2.077 102 E HA -0.170 4.188 4.350 0.013 0.000 0.193 102 E C 1.891 178.512 176.600 0.034 0.000 0.989 102 E CA 1.294 57.706 56.400 0.019 0.000 0.800 102 E CB -0.332 29.374 29.700 0.010 0.000 0.746 102 E HN 0.708 nan 8.360 nan 0.000 0.452 103 I N 0.991 121.580 120.570 0.032 0.000 2.226 103 I HA -0.279 3.898 4.170 0.013 0.000 0.245 103 I C 2.245 178.400 176.117 0.063 0.000 1.100 103 I CA 1.093 62.416 61.300 0.038 0.000 1.374 103 I CB -0.121 37.894 38.000 0.025 0.000 1.057 103 I HN 0.092 nan 8.210 nan 0.000 0.413 104 L N 0.368 121.646 121.223 0.092 0.000 2.395 104 L HA -0.125 4.223 4.340 0.013 0.000 0.218 104 L C 2.468 179.490 176.870 0.253 0.000 1.130 104 L CA 0.584 55.527 54.840 0.172 0.000 0.826 104 L CB -0.468 41.757 42.059 0.275 0.000 0.941 104 L HN 0.230 nan 8.230 nan 0.000 0.451 105 K N 1.149 121.648 120.400 0.165 0.000 2.034 105 K HA -0.210 4.118 4.320 0.013 0.000 0.214 105 K C -0.532 176.160 176.600 0.154 0.000 1.051 105 K CA 1.864 58.243 56.287 0.152 0.000 0.931 105 K CB -0.839 31.705 32.500 0.072 0.000 0.715 105 K HN 0.156 nan 8.250 nan 0.000 0.446 106 P HA -0.132 nan 4.420 nan 0.000 0.219 106 P C 1.297 178.631 177.300 0.057 0.000 1.146 106 P CA 0.920 64.062 63.100 0.069 0.000 0.808 106 P CB 0.072 31.800 31.700 0.047 0.000 0.779 107 V N -1.544 118.399 119.914 0.049 0.000 2.307 107 V HA -0.203 3.925 4.120 0.013 0.000 0.245 107 V C 1.983 177.986 176.094 -0.152 0.000 1.045 107 V CA 1.722 63.970 62.300 -0.086 0.000 1.024 107 V CB -1.396 30.308 31.823 -0.198 0.000 0.651 107 V HN 0.009 nan 8.190 nan 0.000 0.449 108 F N -0.145 119.814 119.950 0.014 0.000 2.604 108 F HA 0.023 4.558 4.527 0.012 0.000 0.298 108 F C 1.650 177.459 175.800 0.015 0.000 1.131 108 F CA 0.471 58.480 58.000 0.015 0.000 1.457 108 F CB -0.335 38.670 39.000 0.008 0.000 1.095 108 F HN 0.239 nan 8.300 nan 0.000 0.574 109 Q N 0.000 119.885 119.800 0.142 0.000 2.315 109 Q HA 0.000 4.348 4.340 0.013 0.000 0.214 109 Q CA 0.000 55.855 55.803 0.087 0.000 1.022 109 Q CB 0.000 28.781 28.738 0.072 0.000 1.108 109 Q HN 0.000 nan 8.270 nan 0.000 0.481