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 1b4w_1_D DATA FIRST_RESID 1 DATA SEQUENCE HLLQFRKMIK KMTGXKEPVV SYAFYGcYcG SGGRGKPKDA TDRccFVHDc DATA SEQUENCE cYEKVTXXGX cXXXXXDPKW DDYTYSWKNG TIVcGGXDDP cKKEVcEcDK DATA SEQUENCE AAAIcFRDNL KTYKKRYMAY PDXILcSSKS EKc 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.379 175.328 0.085 0.000 0.993 1 H CA 0.000 56.024 56.048 -0.040 0.000 1.023 1 H CB 0.000 29.745 29.762 -0.029 0.000 1.292 2 L N 3.326 124.563 121.223 0.024 0.000 2.191 2 L HA -0.130 4.210 4.340 0.001 0.000 0.212 2 L C 1.809 178.888 176.870 0.348 0.000 1.103 2 L CA 1.078 56.063 54.840 0.242 0.000 0.769 2 L CB -0.224 41.883 42.059 0.079 0.000 0.908 2 L HN 0.682 nan 8.230 nan 0.000 0.438 3 L N -0.849 120.668 121.223 0.491 0.000 2.395 3 L HA -0.140 4.200 4.340 0.001 0.000 0.218 3 L C 2.403 179.415 176.870 0.237 0.000 1.130 3 L CA 0.857 55.891 54.840 0.323 0.000 0.826 3 L CB -0.190 42.032 42.059 0.271 0.000 0.941 3 L HN 0.436 nan 8.230 nan 0.000 0.451 4 Q N -1.155 118.793 119.800 0.247 0.000 2.165 4 Q HA -0.120 4.220 4.340 0.001 0.000 0.197 4 Q C 2.075 178.243 176.000 0.280 0.000 0.952 4 Q CA 0.761 56.693 55.803 0.216 0.000 0.848 4 Q CB -0.067 28.677 28.738 0.011 0.000 0.931 4 Q HN 0.294 nan 8.270 nan 0.000 0.470 5 F N 2.637 122.676 119.950 0.149 0.000 2.095 5 F HA -0.187 4.340 4.527 0.000 0.000 0.298 5 F C 2.296 178.149 175.800 0.088 0.000 1.104 5 F CA 1.605 59.676 58.000 0.118 0.000 1.232 5 F CB -0.364 38.718 39.000 0.137 0.000 0.987 5 F HN -0.100 nan 8.300 nan 0.000 0.475 6 R N 0.600 121.133 120.500 0.054 0.000 2.105 6 R HA -0.176 4.164 4.340 0.001 0.000 0.239 6 R C 2.316 178.625 176.300 0.014 0.000 1.135 6 R CA 1.731 57.783 56.100 -0.080 0.000 0.967 6 R CB -0.307 30.000 30.300 0.013 0.000 0.861 6 R HN 0.258 nan 8.270 nan 0.000 0.442 7 K N -0.184 120.292 120.400 0.126 0.000 2.148 7 K HA -0.070 4.250 4.320 0.001 0.000 0.204 7 K C 2.121 178.866 176.600 0.242 0.000 1.050 7 K CA 1.483 57.878 56.287 0.180 0.000 0.942 7 K CB 0.026 32.688 32.500 0.271 0.000 0.724 7 K HN 0.275 nan 8.250 nan 0.000 0.446 8 M N 0.250 119.999 119.600 0.249 0.000 2.099 8 M HA -0.127 4.353 4.480 0.001 0.000 0.262 8 M C 2.053 178.498 176.300 0.242 0.000 1.067 8 M CA 1.515 57.014 55.300 0.333 0.000 1.124 8 M CB -0.240 32.475 32.600 0.192 0.000 1.353 8 M HN 0.082 nan 8.290 nan 0.000 0.410 9 I N 0.053 120.661 120.570 0.063 0.000 2.286 9 I HA -0.286 3.884 4.170 0.001 0.000 0.248 9 I C 2.487 178.613 176.117 0.014 0.000 1.115 9 I CA 1.148 62.433 61.300 -0.025 0.000 1.392 9 I CB -0.469 37.355 38.000 -0.293 0.000 1.065 9 I HN 0.241 nan 8.210 nan 0.000 0.418 10 K N 1.517 121.930 120.400 0.021 0.000 2.002 10 K HA -0.193 4.128 4.320 0.001 0.000 0.209 10 K C 2.241 178.849 176.600 0.013 0.000 1.048 10 K CA 1.545 57.843 56.287 0.018 0.000 0.930 10 K CB -0.102 32.408 32.500 0.017 0.000 0.714 10 K HN -0.062 nan 8.250 nan 0.000 0.438 11 K N 0.027 120.439 120.400 0.020 0.000 2.097 11 K HA -0.046 4.275 4.320 0.001 0.000 0.206 11 K C 1.973 178.559 176.600 -0.022 0.000 1.049 11 K CA 1.569 57.802 56.287 -0.090 0.000 0.933 11 K CB -0.024 32.287 32.500 -0.315 0.000 0.717 11 K HN 0.338 nan 8.250 nan 0.000 0.442 12 M N -0.987 118.690 119.600 0.129 0.000 2.506 12 M HA -0.052 4.429 4.480 0.001 0.000 0.260 12 M C 1.651 178.007 176.300 0.093 0.000 1.104 12 M CA 0.945 56.342 55.300 0.161 0.000 1.112 12 M CB 0.112 32.855 32.600 0.239 0.000 1.401 12 M HN -0.014 nan 8.290 nan 0.000 0.473 13 T N -0.572 114.022 114.554 0.066 0.000 2.987 13 T HA 0.362 4.713 4.350 0.001 0.000 0.248 13 T C 0.650 175.359 174.700 0.015 0.000 0.997 13 T CA 0.987 63.120 62.100 0.055 0.000 1.013 13 T CB 0.413 69.332 68.868 0.086 0.000 1.077 13 T HN 0.609 nan 8.240 nan 0.000 0.483 17 E N 2.807 122.983 120.200 -0.040 0.000 2.104 17 E HA 0.139 4.489 4.350 0.001 0.000 0.278 17 E C -2.111 174.484 176.600 -0.009 0.000 1.127 17 E CA -2.025 54.366 56.400 -0.015 0.000 0.897 17 E CB 0.920 30.616 29.700 -0.007 0.000 1.043 17 E HN 0.130 nan 8.360 nan 0.000 0.410 18 P HA -0.206 nan 4.420 nan 0.000 0.216 18 P C 1.069 178.368 177.300 -0.000 0.000 1.153 18 P CA 0.928 64.047 63.100 0.030 0.000 0.858 18 P CB 0.166 31.815 31.700 -0.084 0.000 0.789 19 V N -1.010 118.904 119.914 -0.000 0.000 2.490 19 V HA -0.168 3.952 4.120 0.001 0.000 0.250 19 V C 2.357 178.506 176.094 0.092 0.000 1.061 19 V CA 1.630 63.938 62.300 0.013 0.000 1.064 19 V CB -1.045 30.808 31.823 0.050 0.000 0.670 19 V HN 0.003 nan 8.190 nan 0.000 0.461 20 V N -0.891 119.075 119.914 0.086 0.000 2.492 20 V HA -0.053 4.067 4.120 0.001 0.000 0.241 20 V C 2.333 178.491 176.094 0.107 0.000 1.041 20 V CA 1.866 64.245 62.300 0.132 0.000 1.057 20 V CB 0.217 32.080 31.823 0.066 0.000 0.711 20 V HN 0.520 nan 8.190 nan 0.000 0.468 21 S N -1.449 114.221 115.700 -0.050 0.000 2.478 21 S HA 0.045 4.515 4.470 0.001 0.000 0.222 21 S C 1.369 175.720 174.600 -0.414 0.000 1.008 21 S CA 0.800 58.859 58.200 -0.234 0.000 0.928 21 S CB -0.025 62.827 63.200 -0.579 0.000 0.781 21 S HN 0.673 nan 8.310 nan 0.000 0.518 22 Y N -0.481 119.808 120.300 -0.019 0.000 2.425 22 Y HA 0.483 5.034 4.550 0.000 0.000 0.261 22 Y C 2.042 177.892 175.900 -0.084 0.000 1.084 22 Y CA -0.323 57.705 58.100 -0.120 0.000 1.248 22 Y CB -0.464 37.691 38.460 -0.509 0.000 1.270 22 Y HN 0.169 nan 8.280 nan 0.000 0.524 23 A N -0.193 122.590 122.820 -0.061 0.000 2.070 23 A HA -0.070 4.251 4.320 0.001 0.000 0.220 23 A C 0.805 178.056 177.584 -0.555 0.000 1.159 23 A CA 1.592 53.402 52.037 -0.378 0.000 0.656 23 A CB -0.912 17.689 19.000 -0.665 0.000 0.800 23 A HN 0.414 nan 8.150 nan 0.000 0.453 24 F N -3.643 116.398 119.950 0.153 0.000 2.817 24 F HA 0.297 4.824 4.527 0.000 0.000 0.319 24 F C 0.105 175.999 175.800 0.156 0.000 1.136 24 F CA -1.167 56.914 58.000 0.136 0.000 1.177 24 F CB -0.183 38.872 39.000 0.093 0.000 1.088 24 F HN 0.141 nan 8.300 nan 0.000 0.520 25 Y N 1.921 122.342 120.300 0.202 0.000 2.425 25 Y HA 0.448 4.998 4.550 0.000 0.000 0.331 25 Y C 1.331 177.289 175.900 0.097 0.000 1.157 25 Y CA 0.900 59.086 58.100 0.143 0.000 1.372 25 Y CB 0.252 38.784 38.460 0.121 0.000 1.253 25 Y HN 0.387 nan 8.280 nan 0.000 0.536 26 G N 2.999 111.568 108.800 -0.384 0.000 2.614 26 G HA2 -0.364 3.596 3.960 0.001 0.000 0.303 26 G HA3 -0.364 3.596 3.960 0.001 0.000 0.303 26 G C 0.790 175.598 174.900 -0.153 0.000 1.270 26 G CA 0.350 45.191 45.100 -0.432 0.000 0.988 26 G HN 0.860 nan 8.290 nan 0.000 0.551 27 c N -1.596 116.933 118.600 -0.117 0.000 3.065 27 c HA 0.514 5.084 4.570 0.001 0.000 0.285 27 c C 1.850 175.806 174.090 -0.223 0.000 1.257 27 c CA 0.910 57.173 56.329 -0.109 0.000 1.691 27 c CB -0.697 41.719 42.510 -0.157 0.000 2.089 27 c HN 0.505 nan 8.230 nan 0.000 0.630 28 Y N -1.769 118.597 120.300 0.110 0.000 2.467 28 Y HA 0.115 4.665 4.550 -0.000 0.000 0.259 28 Y C 2.337 178.343 175.900 0.177 0.000 1.084 28 Y CA 0.228 58.422 58.100 0.158 0.000 1.275 28 Y CB -0.322 38.264 38.460 0.211 0.000 1.208 28 Y HN 0.215 nan 8.280 nan 0.000 0.511 29 c N 0.218 119.018 118.600 0.332 0.000 2.435 29 c HA 0.064 4.634 4.570 0.001 0.000 0.279 29 c C 2.156 176.360 174.090 0.190 0.000 1.321 29 c CA 0.781 57.291 56.329 0.301 0.000 1.752 29 c CB -1.496 41.228 42.510 0.358 0.000 1.959 29 c HN 0.588 nan 8.230 nan 0.000 0.500 30 G N -0.086 108.806 108.800 0.153 0.000 2.447 30 G HA2 0.276 4.236 3.960 0.001 0.000 0.269 30 G HA3 0.276 4.236 3.960 0.001 0.000 0.269 30 G C 0.092 175.041 174.900 0.082 0.000 1.455 30 G CA -0.042 45.109 45.100 0.086 0.000 1.061 30 G HN 0.378 nan 8.290 nan 0.000 0.545 31 S N -1.068 114.674 115.700 0.070 0.000 2.585 31 S HA 0.482 4.953 4.470 0.001 0.000 0.273 31 S C 1.164 175.803 174.600 0.065 0.000 1.339 31 S CA 0.845 59.087 58.200 0.071 0.000 1.028 31 S CB -0.073 63.172 63.200 0.075 0.000 0.906 31 S HN 1.927 nan 8.310 nan 0.000 0.528 32 G N 2.541 111.381 108.800 0.067 0.000 2.594 32 G HA2 0.154 4.115 3.960 0.001 0.000 0.297 32 G HA3 0.154 4.115 3.960 0.001 0.000 0.297 32 G C 0.275 175.198 174.900 0.039 0.000 1.273 32 G CA -0.081 45.052 45.100 0.055 0.000 0.974 32 G HN 1.893 nan 8.290 nan 0.000 0.552 33 G N -1.138 107.619 108.800 -0.072 0.000 2.402 33 G HA2 0.724 4.684 3.960 0.001 0.000 0.301 33 G HA3 0.724 4.684 3.960 0.001 0.000 0.301 33 G C -0.983 173.613 174.900 -0.507 0.000 1.615 33 G CA 0.529 45.362 45.100 -0.445 0.000 0.889 33 G HN 1.858 nan 8.290 nan 0.000 0.647 34 R N 0.632 120.668 120.500 -0.774 0.000 2.710 34 R HA 0.846 5.187 4.340 0.001 0.000 0.270 34 R C 0.652 176.828 176.300 -0.207 0.000 1.021 34 R CA 0.115 56.031 56.100 -0.307 0.000 0.889 34 R CB 1.169 31.388 30.300 -0.135 0.000 1.243 34 R HN 2.605 nan 8.270 nan 0.000 0.464 35 G N 1.751 110.565 108.800 0.024 0.000 2.547 35 G HA2 -0.329 3.631 3.960 0.001 0.000 0.271 35 G HA3 -0.329 3.631 3.960 0.001 0.000 0.271 35 G C -1.065 173.938 174.900 0.170 0.000 1.209 35 G CA 0.370 45.514 45.100 0.074 0.000 0.959 35 G HN 0.747 nan 8.290 nan 0.000 0.563 36 K N 1.597 122.051 120.400 0.089 0.000 2.182 36 K HA 0.581 4.901 4.320 0.001 0.000 0.262 36 K C -2.429 174.186 176.600 0.025 0.000 0.957 36 K CA -1.827 54.471 56.287 0.019 0.000 0.842 36 K CB 1.747 34.219 32.500 -0.045 0.000 1.099 36 K HN 0.260 nan 8.250 nan 0.000 0.438 37 P HA -0.054 nan 4.420 nan 0.000 0.262 37 P C -0.134 177.087 177.300 -0.131 0.000 1.182 37 P CA -0.019 63.055 63.100 -0.043 0.000 0.761 37 P CB 0.623 32.202 31.700 -0.203 0.000 0.795 38 K N 2.034 122.287 120.400 -0.245 0.000 2.057 38 K HA -0.060 4.260 4.320 0.001 0.000 0.206 38 K C 0.772 177.225 176.600 -0.246 0.000 1.050 38 K CA 1.689 57.700 56.287 -0.459 0.000 0.935 38 K CB -0.424 31.358 32.500 -1.196 0.000 0.715 38 K HN 0.688 nan 8.250 nan 0.000 0.439 39 D N -3.293 117.040 120.400 -0.112 0.000 2.946 39 D HA 0.276 4.916 4.640 0.001 0.000 0.337 39 D C 0.708 177.050 176.300 0.071 0.000 1.332 39 D CA 0.020 54.047 54.000 0.045 0.000 0.935 39 D CB -0.029 40.885 40.800 0.191 0.000 1.440 39 D HN -0.136 nan 8.370 nan 0.000 0.540 40 A N -0.180 122.699 122.820 0.098 0.000 1.865 40 A HA -0.105 4.215 4.320 0.001 0.000 0.217 40 A C 2.028 179.681 177.584 0.115 0.000 1.191 40 A CA 2.869 54.958 52.037 0.086 0.000 0.623 40 A CB -1.543 17.510 19.000 0.088 0.000 0.826 40 A HN 0.609 nan 8.150 nan 0.000 0.444 41 T N -0.323 114.326 114.554 0.160 0.000 2.720 41 T HA -0.158 4.192 4.350 0.001 0.000 0.268 41 T C 1.702 176.553 174.700 0.251 0.000 1.037 41 T CA 1.754 63.974 62.100 0.200 0.000 1.144 41 T CB -0.429 68.436 68.868 -0.006 0.000 0.864 41 T HN 0.554 nan 8.240 nan 0.000 0.444 42 D N 0.494 121.048 120.400 0.258 0.000 2.178 42 D HA -0.057 4.584 4.640 0.001 0.000 0.201 42 D C 2.240 178.663 176.300 0.205 0.000 0.980 42 D CA 0.736 54.905 54.000 0.281 0.000 0.842 42 D CB -0.128 40.768 40.800 0.160 0.000 0.948 42 D HN 0.270 nan 8.370 nan 0.000 0.472 43 R N -0.670 119.900 120.500 0.117 0.000 2.115 43 R HA -0.041 4.299 4.340 0.001 0.000 0.226 43 R C 2.164 178.528 176.300 0.106 0.000 1.100 43 R CA 1.173 57.321 56.100 0.080 0.000 0.980 43 R CB -0.417 29.896 30.300 0.021 0.000 0.875 43 R HN 0.198 nan 8.270 nan 0.000 0.445 44 c N -0.509 118.128 118.600 0.060 0.000 2.413 44 c HA -0.134 4.437 4.570 0.001 0.000 0.276 44 c C 2.771 176.835 174.090 -0.044 0.000 1.248 44 c CA 0.573 56.844 56.329 -0.095 0.000 1.742 44 c CB -0.962 41.365 42.510 -0.305 0.000 2.017 44 c HN 0.680 nan 8.230 nan 0.000 0.481 45 c N -0.143 118.550 118.600 0.156 0.000 2.450 45 c HA -0.056 4.515 4.570 0.001 0.000 0.279 45 c C 2.420 176.614 174.090 0.172 0.000 1.335 45 c CA 0.620 57.096 56.329 0.244 0.000 1.749 45 c CB -1.630 41.115 42.510 0.391 0.000 1.963 45 c HN 0.688 nan 8.230 nan 0.000 0.501 46 F N 1.933 121.841 119.950 -0.070 0.000 2.102 46 F HA -0.126 4.402 4.527 0.002 0.000 0.298 46 F C 2.147 177.808 175.800 -0.232 0.000 1.105 46 F CA 1.759 59.536 58.000 -0.372 0.000 1.239 46 F CB -0.534 38.088 39.000 -0.630 0.000 0.991 46 F HN 0.036 nan 8.300 nan 0.000 0.474 47 V N 0.562 120.327 119.914 -0.248 0.000 2.358 47 V HA -0.318 3.802 4.120 0.001 0.000 0.246 47 V C 2.595 178.514 176.094 -0.292 0.000 1.047 47 V CA 2.290 64.400 62.300 -0.317 0.000 1.035 47 V CB -1.175 30.573 31.823 -0.126 0.000 0.658 47 V HN 0.545 nan 8.190 nan 0.000 0.452 48 H N -0.335 118.542 119.070 -0.322 0.000 2.421 48 H HA -0.209 4.347 4.556 0.000 0.000 0.298 48 H C 2.146 177.205 175.328 -0.448 0.000 1.087 48 H CA 1.896 57.699 56.048 -0.409 0.000 1.330 48 H CB 0.136 29.656 29.762 -0.403 0.000 1.388 48 H HN 0.441 nan 8.280 nan 0.000 0.526 49 D N -0.156 120.034 120.400 -0.350 0.000 2.117 49 D HA -0.103 4.537 4.640 0.001 0.000 0.198 49 D C 2.361 178.471 176.300 -0.316 0.000 0.982 49 D CA 0.996 54.815 54.000 -0.303 0.000 0.828 49 D CB -0.383 40.350 40.800 -0.111 0.000 0.967 49 D HN 0.352 nan 8.370 nan 0.000 0.464 50 c N -0.463 117.884 118.600 -0.423 0.000 2.435 50 c HA -0.061 4.510 4.570 0.001 0.000 0.279 50 c C 3.032 176.972 174.090 -0.250 0.000 1.321 50 c CA 0.075 56.187 56.329 -0.362 0.000 1.752 50 c CB -1.093 41.132 42.510 -0.476 0.000 1.959 50 c HN 0.527 nan 8.230 nan 0.000 0.500 51 c N -0.317 118.116 118.600 -0.279 0.000 2.453 51 c HA -0.090 4.480 4.570 0.001 0.000 0.277 51 c C 2.618 176.650 174.090 -0.098 0.000 1.262 51 c CA 0.889 57.094 56.329 -0.206 0.000 1.718 51 c CB -1.373 40.983 42.510 -0.257 0.000 2.031 51 c HN 0.648 nan 8.230 nan 0.000 0.480 52 Y N 1.225 121.303 120.300 -0.370 0.000 2.352 52 Y HA -0.034 4.517 4.550 0.001 0.000 0.292 52 Y C 2.577 178.349 175.900 -0.212 0.000 1.136 52 Y CA 1.090 58.999 58.100 -0.320 0.000 1.227 52 Y CB -0.718 37.511 38.460 -0.386 0.000 0.991 52 Y HN 0.469 nan 8.280 nan 0.000 0.545 53 E N -0.101 120.078 120.200 -0.034 0.000 2.208 53 E HA -0.123 4.227 4.350 0.001 0.000 0.193 53 E C 1.844 178.406 176.600 -0.063 0.000 0.988 53 E CA 0.552 56.919 56.400 -0.054 0.000 0.828 53 E CB 0.005 29.665 29.700 -0.066 0.000 0.763 53 E HN 0.463 nan 8.360 nan 0.000 0.478 54 K N 0.567 120.924 120.400 -0.072 0.000 2.296 54 K HA 0.038 4.359 4.320 0.001 0.000 0.200 54 K C 0.578 177.139 176.600 -0.066 0.000 1.048 54 K CA 0.086 56.332 56.287 -0.068 0.000 0.966 54 K CB 0.415 32.869 32.500 -0.076 0.000 0.754 54 K HN -0.101 nan 8.250 nan 0.000 0.466 55 V N 2.325 122.193 119.914 -0.077 0.000 2.479 55 V HA -0.020 4.100 4.120 0.001 0.000 0.281 55 V C 0.587 176.632 176.094 -0.082 0.000 1.031 55 V CA 0.269 62.516 62.300 -0.089 0.000 1.038 55 V CB 0.936 32.677 31.823 -0.136 0.000 0.981 55 V HN 0.220 nan 8.190 nan 0.000 0.478 68 P HA -0.156 nan 4.420 nan 0.000 0.218 68 P C 1.258 178.122 177.300 -0.727 0.000 1.148 68 P CA 0.917 63.569 63.100 -0.747 0.000 0.822 68 P CB 0.666 31.476 31.700 -1.484 0.000 0.784 69 K N -1.219 118.752 120.400 -0.714 0.000 2.044 69 K HA -0.071 4.249 4.320 0.001 0.000 0.204 69 K C 1.641 177.691 176.600 -0.917 0.000 1.049 69 K CA 1.333 57.100 56.287 -0.867 0.000 0.945 69 K CB -0.190 31.575 32.500 -1.225 0.000 0.724 69 K HN 0.200 nan 8.250 nan 0.000 0.440 70 W N 0.675 121.826 121.300 -0.248 0.000 3.127 70 W HA 0.194 4.855 4.660 0.001 0.000 0.344 70 W C -0.312 176.196 176.519 -0.018 0.000 1.151 70 W CA -1.057 56.135 57.345 -0.256 0.000 1.765 70 W CB 0.595 29.992 29.460 -0.106 0.000 1.085 70 W HN -0.169 nan 8.180 nan 0.000 0.596 71 D N 1.185 121.655 120.400 0.117 0.000 2.264 71 D HA 0.087 4.727 4.640 0.001 0.000 0.250 71 D C -0.438 175.927 176.300 0.109 0.000 1.113 71 D CA 0.185 54.261 54.000 0.126 0.000 0.871 71 D CB 1.029 41.862 40.800 0.056 0.000 1.167 71 D HN -0.257 nan 8.370 nan 0.000 0.447 72 D N 1.125 121.587 120.400 0.103 0.000 2.304 72 D HA 0.193 4.834 4.640 0.001 0.000 0.250 72 D C -0.283 176.020 176.300 0.004 0.000 1.107 72 D CA -0.049 53.941 54.000 -0.017 0.000 0.885 72 D CB 0.489 41.287 40.800 -0.003 0.000 1.192 72 D HN 0.262 nan 8.370 nan 0.000 0.436 73 Y N -1.530 118.855 120.300 0.142 0.000 2.630 73 Y HA 0.643 5.193 4.550 0.001 0.000 0.337 73 Y C 0.010 176.012 175.900 0.170 0.000 1.051 73 Y CA -1.509 56.662 58.100 0.119 0.000 1.121 73 Y CB 0.408 38.922 38.460 0.089 0.000 1.299 73 Y HN 0.138 nan 8.280 nan 0.000 0.498 74 T N 1.225 116.043 114.554 0.440 0.000 2.824 74 T HA 0.706 5.056 4.350 0.001 0.000 0.280 74 T C -1.334 173.594 174.700 0.380 0.000 0.995 74 T CA -0.259 62.031 62.100 0.316 0.000 1.009 74 T CB 0.376 69.326 68.868 0.136 0.000 0.955 74 T HN 0.981 nan 8.240 nan 0.000 0.452 75 Y N 0.616 121.019 120.300 0.172 0.000 2.670 75 Y HA 0.772 5.323 4.550 0.001 0.000 0.334 75 Y C -1.067 174.863 175.900 0.049 0.000 1.185 75 Y CA -1.176 56.964 58.100 0.068 0.000 1.053 75 Y CB 0.859 39.350 38.460 0.052 0.000 1.298 75 Y HN 0.832 nan 8.280 nan 0.000 0.459 76 S N -0.968 114.692 115.700 -0.066 0.000 2.618 76 S HA 0.381 4.852 4.470 0.001 0.000 0.277 76 S C -1.703 172.893 174.600 -0.006 0.000 1.138 76 S CA -0.849 57.301 58.200 -0.083 0.000 0.844 76 S CB 1.373 64.559 63.200 -0.022 0.000 1.127 76 S HN 0.823 nan 8.310 nan 0.000 0.474 77 W N 1.797 123.135 121.300 0.064 0.000 2.987 77 W HA 0.376 5.036 4.660 0.001 0.000 0.441 77 W C 0.618 177.170 176.519 0.055 0.000 0.853 77 W CA -0.629 56.773 57.345 0.095 0.000 2.222 77 W CB 0.220 29.736 29.460 0.093 0.000 1.139 77 W HN 0.614 nan 8.180 nan 0.000 0.819 78 K N 2.452 122.945 120.400 0.156 0.000 2.366 78 K HA -0.240 4.080 4.320 0.001 0.000 0.272 78 K C 0.678 177.350 176.600 0.120 0.000 1.151 78 K CA 0.704 57.056 56.287 0.109 0.000 1.173 78 K CB -0.576 31.954 32.500 0.049 0.000 0.853 78 K HN 0.353 nan 8.250 nan 0.000 0.473 79 N N 3.523 122.302 118.700 0.131 0.000 2.699 79 N HA -0.186 4.555 4.740 0.001 0.000 0.257 79 N C 0.469 176.081 175.510 0.170 0.000 1.077 79 N CA 0.416 53.537 53.050 0.118 0.000 0.702 79 N CB -0.954 37.578 38.487 0.075 0.000 0.886 79 N HN 1.076 nan 8.380 nan 0.000 0.549 80 G N -0.277 108.675 108.800 0.254 0.000 2.230 80 G HA2 -0.362 3.599 3.960 0.001 0.000 0.270 80 G HA3 -0.362 3.599 3.960 0.001 0.000 0.270 80 G C 0.156 175.374 174.900 0.531 0.000 0.987 80 G CA 1.447 46.760 45.100 0.355 0.000 0.664 80 G HN 0.660 nan 8.290 nan 0.000 0.539 81 T N 0.173 114.917 114.554 0.317 0.000 2.856 81 T HA 0.653 5.003 4.350 0.001 0.000 0.283 81 T C 0.223 174.755 174.700 -0.280 0.000 1.008 81 T CA -0.736 61.390 62.100 0.044 0.000 0.997 81 T CB 2.315 71.185 68.868 0.003 0.000 0.992 81 T HN 0.248 nan 8.240 nan 0.000 0.454 82 I N 2.379 122.520 120.570 -0.716 0.000 2.556 82 I HA 0.290 4.460 4.170 0.001 0.000 0.284 82 I C 0.160 176.074 176.117 -0.340 0.000 1.114 82 I CA -0.107 60.706 61.300 -0.813 0.000 1.418 82 I CB 0.703 38.197 38.000 -0.843 0.000 1.394 82 I HN 0.348 nan 8.210 nan 0.000 0.552 83 V N 7.349 127.146 119.914 -0.195 0.000 2.444 83 V HA 0.421 4.542 4.120 0.001 0.000 0.294 83 V C -0.576 175.498 176.094 -0.033 0.000 1.022 83 V CA -0.416 61.826 62.300 -0.097 0.000 0.850 83 V CB 1.272 33.063 31.823 -0.052 0.000 0.992 83 V HN 0.901 nan 8.190 nan 0.000 0.426 84 c N 6.274 124.836 118.600 -0.064 0.000 2.369 84 c HA 0.885 5.455 4.570 0.001 0.000 0.358 84 c C 1.122 175.203 174.090 -0.015 0.000 1.274 84 c CA 0.390 56.693 56.329 -0.043 0.000 1.935 84 c CB -0.102 42.318 42.510 -0.150 0.000 2.431 84 c HN 1.150 nan 8.230 nan 0.000 0.545 85 G N 1.090 109.907 108.800 0.028 0.000 3.257 85 G HA2 0.852 4.812 3.960 0.001 0.000 0.205 85 G HA3 0.852 4.812 3.960 0.001 0.000 0.205 85 G C -0.117 174.804 174.900 0.035 0.000 1.234 85 G CA 0.141 45.254 45.100 0.022 0.000 0.918 85 G HN 1.610 nan 8.290 nan 0.000 0.602 89 D N 1.613 122.024 120.400 0.019 0.000 2.352 89 D HA 0.133 4.774 4.640 0.001 0.000 0.245 89 D C -1.511 174.794 176.300 0.008 0.000 1.224 89 D CA -1.721 52.289 54.000 0.017 0.000 0.879 89 D CB 1.707 42.525 40.800 0.030 0.000 1.057 89 D HN -0.061 nan 8.370 nan 0.000 0.491 90 P HA -0.061 nan 4.420 nan 0.000 0.220 90 P C 1.539 178.826 177.300 -0.022 0.000 1.148 90 P CA 0.297 63.388 63.100 -0.016 0.000 0.803 90 P CB 0.289 31.978 31.700 -0.018 0.000 0.782 91 c N 0.264 118.855 118.600 -0.015 0.000 2.489 91 c HA -0.033 4.538 4.570 0.001 0.000 0.279 91 c C 2.454 176.534 174.090 -0.017 0.000 1.266 91 c CA 0.900 57.215 56.329 -0.024 0.000 1.707 91 c CB -1.245 41.253 42.510 -0.021 0.000 2.059 91 c HN 0.133 nan 8.230 nan 0.000 0.481 92 K N 1.074 121.485 120.400 0.019 0.000 2.147 92 K HA -0.183 4.137 4.320 0.001 0.000 0.205 92 K C 2.038 178.666 176.600 0.048 0.000 1.049 92 K CA 1.424 57.756 56.287 0.076 0.000 0.936 92 K CB -0.554 32.021 32.500 0.124 0.000 0.722 92 K HN 0.637 nan 8.250 nan 0.000 0.446 93 K N 1.759 122.159 120.400 -0.001 0.000 2.103 93 K HA -0.128 4.193 4.320 0.001 0.000 0.204 93 K C 1.976 178.507 176.600 -0.115 0.000 1.052 93 K CA 1.109 57.358 56.287 -0.063 0.000 0.945 93 K CB 0.091 32.566 32.500 -0.041 0.000 0.722 93 K HN 0.090 nan 8.250 nan 0.000 0.443 94 E N 0.317 120.469 120.200 -0.081 0.000 2.058 94 E HA -0.180 4.170 4.350 0.001 0.000 0.194 94 E C 1.951 178.486 176.600 -0.108 0.000 0.997 94 E CA 1.629 57.975 56.400 -0.090 0.000 0.801 94 E CB 0.007 29.665 29.700 -0.070 0.000 0.746 94 E HN 0.342 nan 8.360 nan 0.000 0.450 95 V N -0.443 119.413 119.914 -0.096 0.000 2.809 95 V HA -0.149 3.972 4.120 0.001 0.000 0.256 95 V C 2.216 178.207 176.094 -0.172 0.000 1.080 95 V CA 1.678 63.934 62.300 -0.074 0.000 1.102 95 V CB -0.277 31.498 31.823 -0.080 0.000 0.705 95 V HN 0.451 nan 8.190 nan 0.000 0.475 96 c N 1.050 119.396 118.600 -0.423 0.000 2.435 96 c HA -0.038 4.532 4.570 0.001 0.000 0.279 96 c C 2.711 176.492 174.090 -0.515 0.000 1.321 96 c CA 1.358 57.119 56.329 -0.946 0.000 1.752 96 c CB -1.102 40.788 42.510 -1.034 0.000 1.959 96 c HN 0.715 nan 8.230 nan 0.000 0.500 97 E N -0.217 119.796 120.200 -0.312 0.000 2.152 97 E HA -0.140 4.210 4.350 0.001 0.000 0.192 97 E C 2.275 178.757 176.600 -0.196 0.000 0.983 97 E CA 1.335 57.598 56.400 -0.228 0.000 0.818 97 E CB -0.568 29.032 29.700 -0.166 0.000 0.758 97 E HN 0.748 nan 8.360 nan 0.000 0.467 98 c N 1.639 120.143 118.600 -0.161 0.000 2.432 98 c HA -0.131 4.440 4.570 0.001 0.000 0.277 98 c C 2.310 176.313 174.090 -0.145 0.000 1.249 98 c CA 0.821 57.079 56.329 -0.120 0.000 1.725 98 c CB -0.745 41.725 42.510 -0.066 0.000 2.028 98 c HN 0.405 nan 8.230 nan 0.000 0.477 99 D N 0.548 120.804 120.400 -0.241 0.000 2.097 99 D HA -0.133 4.507 4.640 0.001 0.000 0.195 99 D C 2.171 178.330 176.300 -0.235 0.000 0.989 99 D CA 1.029 54.754 54.000 -0.459 0.000 0.827 99 D CB -0.570 40.040 40.800 -0.316 0.000 0.966 99 D HN 0.485 nan 8.370 nan 0.000 0.456 100 K N 0.751 121.006 120.400 -0.242 0.000 2.074 100 K HA -0.163 4.157 4.320 0.001 0.000 0.209 100 K C 1.954 178.447 176.600 -0.179 0.000 1.048 100 K CA 1.455 57.613 56.287 -0.215 0.000 0.926 100 K CB -0.102 32.243 32.500 -0.258 0.000 0.713 100 K HN 0.061 nan 8.250 nan 0.000 0.444 101 A N 0.894 123.600 122.820 -0.191 0.000 1.898 101 A HA -0.059 4.261 4.320 0.001 0.000 0.216 101 A C 2.312 179.745 177.584 -0.252 0.000 1.181 101 A CA 1.787 53.712 52.037 -0.187 0.000 0.620 101 A CB -0.631 18.268 19.000 -0.169 0.000 0.819 101 A HN 0.492 nan 8.150 nan 0.000 0.442 102 A N -0.047 122.582 122.820 -0.317 0.000 1.873 102 A HA 0.181 4.502 4.320 0.001 0.000 0.215 102 A C 2.519 179.694 177.584 -0.682 0.000 1.186 102 A CA 2.036 53.735 52.037 -0.565 0.000 0.616 102 A CB -1.074 17.558 19.000 -0.614 0.000 0.823 102 A HN 1.054 nan 8.150 nan 0.000 0.442 103 A N -0.040 122.667 122.820 -0.189 0.000 1.908 103 A HA -0.115 4.206 4.320 0.001 0.000 0.218 103 A C 2.109 179.660 177.584 -0.056 0.000 1.181 103 A CA 1.615 53.653 52.037 0.002 0.000 0.627 103 A CB -0.614 18.455 19.000 0.115 0.000 0.818 103 A HN 0.512 nan 8.150 nan 0.000 0.445 104 I N -1.110 119.396 120.570 -0.106 0.000 2.394 104 I HA -0.244 3.926 4.170 0.001 0.000 0.251 104 I C 2.635 178.690 176.117 -0.104 0.000 1.136 104 I CA 0.972 62.231 61.300 -0.068 0.000 1.425 104 I CB -0.425 37.528 38.000 -0.077 0.000 1.079 104 I HN 0.555 nan 8.210 nan 0.000 0.425 105 c N 0.951 119.408 118.600 -0.237 0.000 2.425 105 c HA -0.192 4.378 4.570 0.001 0.000 0.277 105 c C 2.762 176.754 174.090 -0.163 0.000 1.280 105 c CA 0.689 56.868 56.329 -0.249 0.000 1.744 105 c CB -1.021 41.250 42.510 -0.399 0.000 1.989 105 c HN 0.403 nan 8.230 nan 0.000 0.491 106 F N 1.136 121.021 119.950 -0.109 0.000 2.146 106 F HA 0.026 4.554 4.527 0.000 0.000 0.298 106 F C 2.595 178.374 175.800 -0.036 0.000 1.096 106 F CA 1.601 59.520 58.000 -0.135 0.000 1.275 106 F CB -1.109 37.640 39.000 -0.418 0.000 1.008 106 F HN 0.232 nan 8.300 nan 0.000 0.480 107 R N 0.637 121.224 120.500 0.145 0.000 2.083 107 R HA -0.173 4.167 4.340 0.001 0.000 0.237 107 R C 1.655 178.005 176.300 0.082 0.000 1.137 107 R CA 2.109 58.272 56.100 0.104 0.000 0.951 107 R CB -0.458 29.890 30.300 0.081 0.000 0.851 107 R HN 0.140 nan 8.270 nan 0.000 0.434 108 D N 0.130 120.563 120.400 0.056 0.000 2.178 108 D HA -0.095 4.545 4.640 0.001 0.000 0.202 108 D C 0.787 177.126 176.300 0.065 0.000 0.974 108 D CA 1.010 55.037 54.000 0.045 0.000 0.841 108 D CB -0.175 40.635 40.800 0.017 0.000 0.953 108 D HN 0.326 nan 8.370 nan 0.000 0.478 109 N N 0.401 119.157 118.700 0.093 0.000 2.214 109 N HA -0.003 4.737 4.740 0.001 0.000 0.214 109 N C 1.336 176.944 175.510 0.163 0.000 1.132 109 N CA -0.195 52.926 53.050 0.117 0.000 0.856 109 N CB 0.816 39.375 38.487 0.120 0.000 1.020 109 N HN 0.037 nan 8.380 nan 0.000 0.509 110 L N 2.656 123.972 121.223 0.155 0.000 2.081 110 L HA -0.190 4.150 4.340 0.001 0.000 0.212 110 L C 2.153 179.117 176.870 0.156 0.000 1.080 110 L CA 1.864 56.799 54.840 0.159 0.000 0.754 110 L CB -0.600 41.515 42.059 0.094 0.000 0.893 110 L HN 0.215 nan 8.230 nan 0.000 0.433 111 K N -1.483 118.988 120.400 0.118 0.000 2.211 111 K HA -0.116 4.204 4.320 0.001 0.000 0.204 111 K C 1.302 177.976 176.600 0.123 0.000 1.047 111 K CA 1.674 58.022 56.287 0.102 0.000 0.935 111 K CB -0.812 31.733 32.500 0.074 0.000 0.728 111 K HN 0.494 nan 8.250 nan 0.000 0.452 112 T N -2.775 111.868 114.554 0.148 0.000 3.105 112 T HA 0.044 4.394 4.350 0.001 0.000 0.253 112 T C -0.052 174.769 174.700 0.201 0.000 1.047 112 T CA -0.783 61.406 62.100 0.149 0.000 0.944 112 T CB -0.419 68.526 68.868 0.128 0.000 1.016 112 T HN 0.257 nan 8.240 nan 0.000 0.544 113 Y N 2.954 123.318 120.300 0.108 0.000 2.632 113 Y HA 0.352 4.903 4.550 0.001 0.000 0.329 113 Y C 0.036 176.034 175.900 0.163 0.000 1.174 113 Y CA -0.270 57.906 58.100 0.128 0.000 1.469 113 Y CB 0.350 38.835 38.460 0.042 0.000 1.242 113 Y HN 0.049 nan 8.280 nan 0.000 0.540 114 K N 6.444 126.770 120.400 -0.124 0.000 2.358 114 K HA 0.211 4.532 4.320 0.001 0.000 0.260 114 K C 0.717 177.183 176.600 -0.223 0.000 0.956 114 K CA -0.817 55.399 56.287 -0.119 0.000 0.834 114 K CB 1.602 33.963 32.500 -0.233 0.000 1.102 114 K HN 0.618 nan 8.250 nan 0.000 0.431 115 K N 2.156 122.529 120.400 -0.044 0.000 2.147 115 K HA -0.175 4.145 4.320 0.001 0.000 0.205 115 K C 1.616 178.177 176.600 -0.065 0.000 1.049 115 K CA 1.358 57.666 56.287 0.034 0.000 0.936 115 K CB 0.142 32.698 32.500 0.094 0.000 0.722 115 K HN 0.551 nan 8.250 nan 0.000 0.446 116 R N -0.688 119.716 120.500 -0.160 0.000 2.293 116 R HA -0.137 4.203 4.340 0.001 0.000 0.219 116 R C 0.956 177.187 176.300 -0.114 0.000 1.091 116 R CA 1.218 57.215 56.100 -0.172 0.000 1.004 116 R CB -0.250 29.892 30.300 -0.265 0.000 0.865 116 R HN 0.150 nan 8.270 nan 0.000 0.469 117 Y N 1.517 121.658 120.300 -0.266 0.000 2.497 117 Y HA 0.252 4.802 4.550 0.000 0.000 0.265 117 Y C 1.110 176.611 175.900 -0.666 0.000 1.111 117 Y CA -1.065 56.708 58.100 -0.546 0.000 1.288 117 Y CB 0.009 37.860 38.460 -1.014 0.000 1.082 117 Y HN 0.093 nan 8.280 nan 0.000 0.536 118 M N -0.718 118.740 119.600 -0.236 0.000 2.243 118 M HA 0.503 4.983 4.480 0.001 0.000 0.341 118 M C 1.188 177.530 176.300 0.071 0.000 1.130 118 M CA 0.315 55.625 55.300 0.016 0.000 1.162 118 M CB 0.657 33.386 32.600 0.215 0.000 1.497 118 M HN 0.148 nan 8.290 nan 0.000 0.456 119 A N 0.651 123.566 122.820 0.158 0.000 2.860 119 A HA -0.252 4.068 4.320 0.001 0.000 0.267 119 A C -0.220 177.406 177.584 0.070 0.000 1.421 119 A CA 0.933 53.010 52.037 0.067 0.000 0.831 119 A CB -2.852 16.117 19.000 -0.052 0.000 1.041 119 A HN 0.975 nan 8.150 nan 0.000 0.623 120 Y N 1.257 121.541 120.300 -0.026 0.000 2.544 120 Y HA 0.418 4.968 4.550 0.000 0.000 0.330 120 Y C -1.617 174.272 175.900 -0.019 0.000 1.136 120 Y CA -0.990 57.089 58.100 -0.036 0.000 1.417 120 Y CB 0.703 39.111 38.460 -0.086 0.000 1.229 120 Y HN 0.360 nan 8.280 nan 0.000 0.532 121 P HA 0.006 nan 4.420 nan 0.000 0.270 121 P C -0.645 176.555 177.300 -0.166 0.000 1.242 121 P CA 0.055 63.010 63.100 -0.242 0.000 0.768 121 P CB 0.751 32.275 31.700 -0.294 0.000 0.820 125 L N 1.804 122.994 121.223 -0.055 0.000 2.591 125 L HA 0.211 4.551 4.340 0.001 0.000 0.228 125 L C 0.607 177.545 176.870 0.114 0.000 1.133 125 L CA 0.350 55.178 54.840 -0.020 0.000 0.880 125 L CB -0.027 41.927 42.059 -0.174 0.000 1.033 125 L HN 0.224 nan 8.230 nan 0.000 0.450 126 c N 0.277 118.950 118.600 0.122 0.000 2.601 126 c HA 0.197 4.767 4.570 0.001 0.000 0.409 126 c C 1.488 175.610 174.090 0.053 0.000 1.293 126 c CA -0.756 55.640 56.329 0.112 0.000 2.101 126 c CB 0.852 43.395 42.510 0.055 0.000 2.639 126 c HN 0.452 nan 8.230 nan 0.000 0.592 127 S N 2.442 118.168 115.700 0.044 0.000 2.550 127 S HA -0.034 4.436 4.470 0.001 0.000 0.285 127 S C 1.224 175.840 174.600 0.027 0.000 1.326 127 S CA 0.315 58.534 58.200 0.032 0.000 1.037 127 S CB 0.563 63.778 63.200 0.026 0.000 0.838 127 S HN 0.836 nan 8.310 nan 0.000 0.519 128 S N 2.409 118.123 115.700 0.024 0.000 2.414 128 S HA 0.083 4.554 4.470 0.001 0.000 0.227 128 S C 0.554 175.171 174.600 0.028 0.000 1.022 128 S CA 0.613 58.826 58.200 0.022 0.000 0.958 128 S CB -0.174 63.037 63.200 0.018 0.000 0.797 128 S HN 0.688 nan 8.310 nan 0.000 0.493 129 K N 2.861 123.279 120.400 0.030 0.000 2.281 129 K HA 0.375 4.695 4.320 0.001 0.000 0.272 129 K C -0.891 175.741 176.600 0.052 0.000 1.048 129 K CA -0.059 56.250 56.287 0.036 0.000 0.898 129 K CB 0.773 33.289 32.500 0.026 0.000 1.128 129 K HN -0.003 nan 8.250 nan 0.000 0.460 130 S N 2.560 118.308 115.700 0.080 0.000 2.565 130 S HA 0.106 4.576 4.470 0.001 0.000 0.274 130 S C -0.164 174.511 174.600 0.125 0.000 1.309 130 S CA -0.745 57.539 58.200 0.140 0.000 1.043 130 S CB 0.999 64.314 63.200 0.192 0.000 0.939 130 S HN 0.632 nan 8.310 nan 0.000 0.504 131 E N 1.942 122.204 120.200 0.103 0.000 2.398 131 E HA 0.056 4.406 4.350 0.001 0.000 0.263 131 E C -0.437 176.283 176.600 0.201 0.000 1.046 131 E CA -0.348 56.064 56.400 0.019 0.000 0.908 131 E CB 0.445 29.957 29.700 -0.314 0.000 0.963 131 E HN 0.342 nan 8.360 nan 0.000 0.431 132 K N 2.731 123.234 120.400 0.171 0.000 2.110 132 K HA 0.261 4.581 4.320 0.001 0.000 0.263 132 K C -0.180 176.568 176.600 0.246 0.000 0.975 132 K CA -0.668 55.730 56.287 0.185 0.000 0.895 132 K CB 1.393 33.949 32.500 0.093 0.000 1.060 132 K HN 0.538 nan 8.250 nan 0.000 0.448 133 c N 0.000 118.663 118.600 0.105 0.000 2.653 133 c HA 0.000 4.570 4.570 0.001 0.000 0.325 133 c CA 0.000 56.305 56.329 -0.039 0.000 1.963 133 c CB 0.000 42.404 42.510 -0.178 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568