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 1kx4_1_H DATA FIRST_RESID 29 DATA SEQUENCE TRKESYAIYV YKVLKQVHPD TGISSKAMSI MNSFVNDVFE RIAGEASRLA DATA SEQUENCE HYNKRSTITS REIQTAVRLL LPGELAKHAV SEGTKAVTKY TSAK 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 29 T HA 0.000 nan 4.350 nan 0.000 0.228 29 T C 0.000 174.695 174.700 -0.009 0.000 1.109 29 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 29 T CB 0.000 68.863 68.868 -0.008 0.000 0.612 30 R N 0.687 121.180 120.500 -0.011 0.000 2.679 30 R HA 0.569 4.909 4.340 0.000 0.000 0.269 30 R C -0.444 175.846 176.300 -0.016 0.000 1.076 30 R CA -0.598 55.494 56.100 -0.014 0.000 1.160 30 R CB 0.244 30.534 30.300 -0.016 0.000 1.054 30 R HN 0.466 nan 8.270 nan 0.000 0.507 31 K N 2.497 122.886 120.400 -0.017 0.000 2.656 31 K HA 0.191 4.511 4.320 0.000 0.000 0.241 31 K C -0.644 175.940 176.600 -0.028 0.000 0.967 31 K CA -0.274 56.002 56.287 -0.019 0.000 0.946 31 K CB 1.343 33.837 32.500 -0.010 0.000 1.164 31 K HN 0.563 nan 8.250 nan 0.000 0.459 32 E N 0.782 120.955 120.200 -0.045 0.000 2.408 32 E HA 0.216 4.566 4.350 0.000 0.000 0.259 32 E C -0.193 176.363 176.600 -0.074 0.000 1.110 32 E CA 0.110 56.467 56.400 -0.071 0.000 0.929 32 E CB 1.029 30.662 29.700 -0.112 0.000 0.971 32 E HN 0.483 nan 8.360 nan 0.000 0.438 33 S N 0.832 116.475 115.700 -0.096 0.000 2.597 33 S HA 0.166 4.636 4.470 0.000 0.000 0.274 33 S C -1.099 173.476 174.600 -0.041 0.000 1.132 33 S CA -0.659 57.512 58.200 -0.048 0.000 0.835 33 S CB 0.211 63.424 63.200 0.022 0.000 1.092 33 S HN 0.519 nan 8.310 nan 0.000 0.457 34 Y N 1.957 122.352 120.300 0.158 0.000 2.466 34 Y HA 0.329 4.879 4.550 0.000 0.000 0.272 34 Y C 2.354 178.372 175.900 0.197 0.000 1.169 34 Y CA 0.498 58.799 58.100 0.334 0.000 1.285 34 Y CB -0.298 38.296 38.460 0.223 0.000 1.078 34 Y HN 0.832 nan 8.280 nan 0.000 0.523 35 A N 1.613 124.528 122.820 0.159 0.000 1.882 35 A HA -0.317 4.003 4.320 0.000 0.000 0.220 35 A C 2.211 179.835 177.584 0.067 0.000 1.253 35 A CA 2.707 54.773 52.037 0.049 0.000 0.664 35 A CB -1.275 17.784 19.000 0.098 0.000 0.838 35 A HN 0.640 nan 8.150 nan 0.000 0.460 36 I N -3.378 117.160 120.570 -0.054 0.000 2.194 36 I HA -0.314 3.856 4.170 0.000 0.000 0.246 36 I C 2.406 178.436 176.117 -0.145 0.000 1.093 36 I CA 2.242 63.474 61.300 -0.113 0.000 1.355 36 I CB -0.892 36.868 38.000 -0.400 0.000 1.046 36 I HN 0.438 nan 8.210 nan 0.000 0.413 37 Y N 1.488 121.887 120.300 0.164 0.000 2.200 37 Y HA -0.074 4.476 4.550 0.000 0.000 0.290 37 Y C 2.807 178.781 175.900 0.123 0.000 1.137 37 Y CA 1.186 59.374 58.100 0.146 0.000 1.163 37 Y CB -1.084 37.481 38.460 0.175 0.000 0.988 37 Y HN -0.066 nan 8.280 nan 0.000 0.518 38 V N -0.531 119.514 119.914 0.219 0.000 2.332 38 V HA -0.344 3.776 4.120 0.000 0.000 0.248 38 V C 1.884 177.984 176.094 0.011 0.000 1.055 38 V CA 1.870 64.216 62.300 0.076 0.000 1.038 38 V CB -0.928 30.879 31.823 -0.026 0.000 0.651 38 V HN 0.425 nan 8.190 nan 0.000 0.450 39 Y N 0.497 120.834 120.300 0.063 0.000 2.128 39 Y HA -0.247 4.303 4.550 0.000 0.000 0.284 39 Y C 2.563 178.491 175.900 0.047 0.000 1.154 39 Y CA 1.897 60.020 58.100 0.038 0.000 1.149 39 Y CB -0.299 38.164 38.460 0.005 0.000 0.976 39 Y HN 0.166 nan 8.280 nan 0.000 0.505 40 K N -0.328 120.201 120.400 0.216 0.000 1.991 40 K HA -0.194 4.126 4.320 0.000 0.000 0.212 40 K C 1.941 178.615 176.600 0.124 0.000 1.049 40 K CA 1.928 58.305 56.287 0.151 0.000 0.932 40 K CB -0.670 31.918 32.500 0.147 0.000 0.717 40 K HN 0.094 nan 8.250 nan 0.000 0.441 41 V N 1.703 121.693 119.914 0.125 0.000 2.594 41 V HA -0.212 3.908 4.120 0.000 0.000 0.253 41 V C 2.146 178.288 176.094 0.081 0.000 1.069 41 V CA 1.249 63.606 62.300 0.094 0.000 1.082 41 V CB -0.399 31.481 31.823 0.095 0.000 0.680 41 V HN 0.273 nan 8.190 nan 0.000 0.469 42 L N 0.024 121.304 121.223 0.095 0.000 2.056 42 L HA -0.069 4.271 4.340 0.000 0.000 0.207 42 L C 2.375 179.311 176.870 0.111 0.000 1.078 42 L CA 1.925 56.828 54.840 0.104 0.000 0.749 42 L CB -0.689 41.430 42.059 0.100 0.000 0.901 42 L HN 0.082 nan 8.230 nan 0.000 0.433 43 K N -0.115 120.351 120.400 0.111 0.000 2.147 43 K HA -0.129 4.191 4.320 0.000 0.000 0.205 43 K C 2.070 178.703 176.600 0.055 0.000 1.049 43 K CA 1.469 57.810 56.287 0.089 0.000 0.936 43 K CB -0.372 32.178 32.500 0.084 0.000 0.722 43 K HN 0.592 nan 8.250 nan 0.000 0.446 44 Q N 0.100 119.926 119.800 0.044 0.000 2.167 44 Q HA -0.061 4.279 4.340 0.000 0.000 0.202 44 Q C 1.998 177.982 176.000 -0.027 0.000 0.970 44 Q CA 1.025 56.837 55.803 0.015 0.000 0.855 44 Q CB 0.100 28.850 28.738 0.020 0.000 0.911 44 Q HN 0.037 nan 8.270 nan 0.000 0.438 45 V N -0.960 118.930 119.914 -0.040 0.000 2.685 45 V HA -0.069 4.051 4.120 0.000 0.000 0.244 45 V C 0.151 176.032 176.094 -0.354 0.000 1.054 45 V CA 1.078 63.275 62.300 -0.172 0.000 1.076 45 V CB -0.020 31.732 31.823 -0.118 0.000 0.725 45 V HN 0.299 nan 8.190 nan 0.000 0.467 46 H N -0.045 119.039 119.070 0.023 0.000 2.490 46 H HA 0.239 4.795 4.556 0.000 0.000 0.230 46 H C -1.857 173.487 175.328 0.027 0.000 1.417 46 H CA -1.292 54.769 56.048 0.021 0.000 1.449 46 H CB 1.177 30.949 29.762 0.017 0.000 1.649 46 H HN 0.096 nan 8.280 nan 0.000 0.519 47 P HA -0.237 nan 4.420 nan 0.000 0.218 47 P C 0.205 177.549 177.300 0.074 0.000 1.150 47 P CA 1.448 64.592 63.100 0.073 0.000 0.841 47 P CB 0.527 32.254 31.700 0.044 0.000 0.784 48 D N -0.926 119.523 120.400 0.082 0.000 2.559 48 D HA 0.125 4.765 4.640 0.000 0.000 0.234 48 D C -0.044 176.288 176.300 0.054 0.000 1.226 48 D CA 0.257 54.292 54.000 0.058 0.000 0.830 48 D CB 0.405 41.231 40.800 0.044 0.000 1.028 48 D HN 0.124 nan 8.370 nan 0.000 0.492 49 T N -0.055 114.543 114.554 0.072 0.000 2.824 49 T HA 0.592 4.942 4.350 0.000 0.000 0.282 49 T C 0.475 175.213 174.700 0.063 0.000 0.993 49 T CA -0.655 61.471 62.100 0.043 0.000 0.967 49 T CB 2.414 71.285 68.868 0.005 0.000 0.960 49 T HN 0.036 nan 8.240 nan 0.000 0.441 50 G N 1.215 110.045 108.800 0.050 0.000 2.613 50 G HA2 0.814 4.774 3.960 0.000 0.000 0.303 50 G HA3 0.814 4.774 3.960 0.000 0.000 0.303 50 G C -1.248 173.689 174.900 0.063 0.000 1.312 50 G CA -0.672 44.479 45.100 0.085 0.000 1.036 50 G HN 0.793 nan 8.290 nan 0.000 0.513 51 I N -0.203 120.422 120.570 0.091 0.000 2.656 51 I HA 0.443 4.613 4.170 0.000 0.000 0.292 51 I C 0.282 176.430 176.117 0.052 0.000 1.144 51 I CA -0.795 60.526 61.300 0.034 0.000 1.038 51 I CB 2.198 40.178 38.000 -0.034 0.000 1.244 51 I HN 0.680 nan 8.210 nan 0.000 0.420 52 S N 3.884 119.598 115.700 0.023 0.000 2.632 52 S HA 0.166 4.636 4.470 0.000 0.000 0.267 52 S C 1.152 175.768 174.600 0.027 0.000 1.276 52 S CA 0.207 58.424 58.200 0.030 0.000 0.998 52 S CB 1.689 64.897 63.200 0.014 0.000 0.953 52 S HN 0.772 nan 8.310 nan 0.000 0.547 53 S N 1.491 117.214 115.700 0.038 0.000 2.368 53 S HA -0.225 4.245 4.470 0.000 0.000 0.226 53 S C 1.757 176.369 174.600 0.019 0.000 1.044 53 S CA 1.899 60.121 58.200 0.037 0.000 1.062 53 S CB -0.760 62.461 63.200 0.036 0.000 0.931 53 S HN 0.783 nan 8.310 nan 0.000 0.440 54 K N 0.718 121.126 120.400 0.013 0.000 2.057 54 K HA 0.003 4.323 4.320 0.000 0.000 0.207 54 K C 2.426 179.026 176.600 0.001 0.000 1.049 54 K CA 1.189 57.480 56.287 0.008 0.000 0.931 54 K CB -0.420 32.083 32.500 0.006 0.000 0.714 54 K HN 0.474 nan 8.250 nan 0.000 0.440 55 A N 0.930 123.745 122.820 -0.008 0.000 1.972 55 A HA -0.175 4.145 4.320 0.000 0.000 0.219 55 A C 2.074 179.641 177.584 -0.029 0.000 1.169 55 A CA 1.421 53.445 52.037 -0.022 0.000 0.635 55 A CB -0.340 18.642 19.000 -0.029 0.000 0.810 55 A HN 0.253 nan 8.150 nan 0.000 0.446 56 M N -0.627 118.953 119.600 -0.034 0.000 2.200 56 M HA -0.002 4.478 4.480 0.000 0.000 0.265 56 M C 2.202 178.500 176.300 -0.003 0.000 1.066 56 M CA 1.905 57.172 55.300 -0.055 0.000 1.127 56 M CB -0.462 32.087 32.600 -0.085 0.000 1.379 56 M HN 0.324 nan 8.290 nan 0.000 0.420 57 S N -0.002 115.705 115.700 0.012 0.000 2.368 57 S HA -0.101 4.369 4.470 0.000 0.000 0.225 57 S C 1.898 176.523 174.600 0.041 0.000 1.030 57 S CA 1.550 59.768 58.200 0.031 0.000 0.999 57 S CB -0.474 62.741 63.200 0.026 0.000 0.844 57 S HN 0.582 nan 8.310 nan 0.000 0.459 58 I N 1.205 121.792 120.570 0.029 0.000 2.179 58 I HA -0.197 3.973 4.170 0.000 0.000 0.242 58 I C 2.555 178.716 176.117 0.073 0.000 1.088 58 I CA 1.117 62.440 61.300 0.038 0.000 1.357 58 I CB -0.286 37.718 38.000 0.007 0.000 1.051 58 I HN 0.344 nan 8.210 nan 0.000 0.409 59 M N 0.011 119.642 119.600 0.052 0.000 2.108 59 M HA -0.255 4.225 4.480 0.000 0.000 0.261 59 M C 2.127 178.518 176.300 0.152 0.000 1.066 59 M CA 1.622 56.981 55.300 0.099 0.000 1.107 59 M CB -1.712 30.907 32.600 0.032 0.000 1.356 59 M HN 0.383 nan 8.290 nan 0.000 0.406 60 N N -0.203 118.567 118.700 0.117 0.000 2.166 60 N HA -0.120 4.620 4.740 0.000 0.000 0.186 60 N C 1.598 177.183 175.510 0.125 0.000 1.019 60 N CA 1.463 54.606 53.050 0.154 0.000 0.856 60 N CB 0.246 38.822 38.487 0.149 0.000 0.993 60 N HN 0.225 nan 8.380 nan 0.000 0.426 61 S N 0.227 115.993 115.700 0.110 0.000 2.368 61 S HA -0.102 4.368 4.470 0.000 0.000 0.224 61 S C 1.531 176.194 174.600 0.104 0.000 1.029 61 S CA 0.695 58.951 58.200 0.093 0.000 0.988 61 S CB -0.444 62.809 63.200 0.088 0.000 0.838 61 S HN 0.437 nan 8.310 nan 0.000 0.462 62 F N 2.645 122.586 119.950 -0.015 0.000 2.069 62 F HA -0.155 4.372 4.527 0.000 0.000 0.298 62 F C 2.082 177.849 175.800 -0.055 0.000 1.113 62 F CA 1.246 59.229 58.000 -0.028 0.000 1.214 62 F CB -0.802 38.179 39.000 -0.033 0.000 0.978 62 F HN -0.022 nan 8.300 nan 0.000 0.474 63 V N 1.107 120.869 119.914 -0.254 0.000 2.261 63 V HA -0.338 3.782 4.120 0.000 0.000 0.246 63 V C 2.332 178.228 176.094 -0.329 0.000 1.047 63 V CA 2.235 64.245 62.300 -0.483 0.000 1.015 63 V CB -0.949 30.459 31.823 -0.691 0.000 0.642 63 V HN 0.385 nan 8.190 nan 0.000 0.446 64 N N 0.132 118.743 118.700 -0.148 0.000 2.149 64 N HA -0.191 4.549 4.740 0.000 0.000 0.188 64 N C 1.667 177.162 175.510 -0.024 0.000 1.019 64 N CA 1.798 54.819 53.050 -0.049 0.000 0.857 64 N CB -0.379 38.115 38.487 0.011 0.000 0.997 64 N HN 0.606 nan 8.380 nan 0.000 0.426 65 D N 0.696 121.060 120.400 -0.060 0.000 2.077 65 D HA -0.071 4.569 4.640 0.000 0.000 0.196 65 D C 1.964 178.218 176.300 -0.077 0.000 0.986 65 D CA 0.746 54.720 54.000 -0.043 0.000 0.829 65 D CB -0.158 40.629 40.800 -0.022 0.000 0.983 65 D HN -0.081 nan 8.370 nan 0.000 0.453 66 V N 0.565 120.339 119.914 -0.233 0.000 2.392 66 V HA -0.206 3.914 4.120 0.000 0.000 0.249 66 V C 2.333 178.359 176.094 -0.113 0.000 1.059 66 V CA 1.793 63.948 62.300 -0.242 0.000 1.051 66 V CB -0.832 30.703 31.823 -0.480 0.000 0.658 66 V HN 0.251 nan 8.190 nan 0.000 0.455 67 F N 1.076 120.891 119.950 -0.225 0.000 2.069 67 F HA -0.239 4.288 4.527 0.000 0.000 0.298 67 F C 2.499 178.240 175.800 -0.099 0.000 1.113 67 F CA 2.349 60.260 58.000 -0.150 0.000 1.214 67 F CB -0.090 38.838 39.000 -0.120 0.000 0.978 67 F HN 0.125 nan 8.300 nan 0.000 0.474 68 E N 0.125 120.522 120.200 0.329 0.000 2.049 68 E HA -0.258 4.092 4.350 0.000 0.000 0.198 68 E C 2.310 178.937 176.600 0.045 0.000 1.007 68 E CA 1.919 58.442 56.400 0.205 0.000 0.809 68 E CB -0.097 29.675 29.700 0.121 0.000 0.749 68 E HN 0.379 nan 8.360 nan 0.000 0.450 69 R N -0.114 120.385 120.500 -0.000 0.000 2.096 69 R HA -0.125 4.215 4.340 0.000 0.000 0.235 69 R C 2.401 178.657 176.300 -0.074 0.000 1.127 69 R CA 1.346 57.427 56.100 -0.033 0.000 0.968 69 R CB -0.321 29.957 30.300 -0.037 0.000 0.861 69 R HN 0.303 nan 8.270 nan 0.000 0.440 70 I N 0.466 120.961 120.570 -0.125 0.000 2.235 70 I HA -0.163 4.007 4.170 0.000 0.000 0.241 70 I C 2.668 178.660 176.117 -0.208 0.000 1.085 70 I CA 0.989 62.185 61.300 -0.174 0.000 1.378 70 I CB -0.487 37.379 38.000 -0.225 0.000 1.076 70 I HN 0.126 nan 8.210 nan 0.000 0.415 71 A N 1.151 123.792 122.820 -0.299 0.000 1.917 71 A HA -0.179 4.141 4.320 0.000 0.000 0.219 71 A C 2.401 179.902 177.584 -0.139 0.000 1.182 71 A CA 2.108 53.981 52.037 -0.273 0.000 0.633 71 A CB -1.539 17.272 19.000 -0.316 0.000 0.819 71 A HN 0.493 nan 8.150 nan 0.000 0.448 72 G N -0.425 108.325 108.800 -0.084 0.000 2.459 72 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 72 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 72 G C 1.482 176.335 174.900 -0.078 0.000 1.183 72 G CA 1.445 46.514 45.100 -0.050 0.000 0.776 72 G HN 0.594 nan 8.290 nan 0.000 0.552 73 E N 1.026 121.174 120.200 -0.087 0.000 2.047 73 E HA 0.048 4.398 4.350 0.000 0.000 0.191 73 E C 2.696 179.212 176.600 -0.140 0.000 0.987 73 E CA 1.521 57.863 56.400 -0.097 0.000 0.799 73 E CB -0.678 28.980 29.700 -0.070 0.000 0.752 73 E HN 0.276 nan 8.360 nan 0.000 0.449 74 A N 0.145 122.879 122.820 -0.142 0.000 1.917 74 A HA -0.249 4.071 4.320 0.000 0.000 0.219 74 A C 2.481 179.948 177.584 -0.195 0.000 1.182 74 A CA 2.194 54.137 52.037 -0.157 0.000 0.633 74 A CB -1.245 17.658 19.000 -0.162 0.000 0.819 74 A HN 0.354 nan 8.150 nan 0.000 0.448 75 S N -0.758 114.829 115.700 -0.188 0.000 2.359 75 S HA -0.229 4.241 4.470 0.000 0.000 0.224 75 S C 2.203 176.636 174.600 -0.278 0.000 1.035 75 S CA 1.749 59.812 58.200 -0.228 0.000 1.018 75 S CB -0.314 62.822 63.200 -0.106 0.000 0.876 75 S HN 0.650 nan 8.310 nan 0.000 0.448 76 R N 0.264 120.611 120.500 -0.255 0.000 2.073 76 R HA 0.016 4.356 4.340 0.000 0.000 0.234 76 R C 2.451 178.251 176.300 -0.834 0.000 1.134 76 R CA 1.538 57.319 56.100 -0.531 0.000 0.952 76 R CB -0.624 29.327 30.300 -0.582 0.000 0.850 76 R HN 0.382 nan 8.270 nan 0.000 0.433 77 L N 0.360 121.288 121.223 -0.492 0.000 2.013 77 L HA -0.274 4.066 4.340 0.000 0.000 0.212 77 L C 2.691 179.469 176.870 -0.154 0.000 1.073 77 L CA 1.594 56.286 54.840 -0.245 0.000 0.753 77 L CB -0.577 41.413 42.059 -0.115 0.000 0.890 77 L HN 0.308 nan 8.230 nan 0.000 0.432 78 A N -0.976 121.722 122.820 -0.203 0.000 1.877 78 A HA -0.263 4.057 4.320 0.000 0.000 0.216 78 A C 1.950 179.463 177.584 -0.118 0.000 1.186 78 A CA 1.845 53.779 52.037 -0.172 0.000 0.620 78 A CB -0.960 17.887 19.000 -0.254 0.000 0.822 78 A HN 0.513 nan 8.150 nan 0.000 0.443 79 H N -2.349 116.655 119.070 -0.110 0.000 2.321 79 H HA -0.168 4.388 4.556 0.000 0.000 0.300 79 H C 2.003 177.385 175.328 0.090 0.000 1.087 79 H CA 1.870 57.895 56.048 -0.039 0.000 1.319 79 H CB -0.208 29.507 29.762 -0.079 0.000 1.379 79 H HN 0.558 nan 8.280 nan 0.000 0.501 80 Y N 0.646 121.017 120.300 0.120 0.000 2.193 80 Y HA -0.176 4.374 4.550 0.000 0.000 0.285 80 Y C 1.593 177.515 175.900 0.038 0.000 1.166 80 Y CA 0.906 59.042 58.100 0.060 0.000 1.181 80 Y CB -0.395 38.087 38.460 0.037 0.000 0.976 80 Y HN 0.317 nan 8.280 nan 0.000 0.520 81 N N 0.371 119.182 118.700 0.185 0.000 2.320 81 N HA 0.033 4.773 4.740 0.000 0.000 0.237 81 N C -0.273 175.278 175.510 0.069 0.000 1.129 81 N CA 0.031 53.141 53.050 0.100 0.000 0.854 81 N CB 0.103 38.629 38.487 0.066 0.000 1.083 81 N HN 0.090 nan 8.380 nan 0.000 0.504 82 K N 0.410 120.863 120.400 0.089 0.000 3.311 82 K HA -0.222 4.098 4.320 0.000 0.000 0.270 82 K C -0.303 176.320 176.600 0.038 0.000 0.927 82 K CA 0.591 56.920 56.287 0.070 0.000 0.706 82 K CB -0.893 31.641 32.500 0.056 0.000 1.418 82 K HN 0.163 nan 8.250 nan 0.000 0.459 83 R N -0.703 119.806 120.500 0.016 0.000 2.664 83 R HA 0.403 4.743 4.340 0.000 0.000 0.286 83 R C 0.595 176.874 176.300 -0.035 0.000 0.967 83 R CA -0.559 55.532 56.100 -0.015 0.000 0.933 83 R CB 1.378 31.658 30.300 -0.035 0.000 1.146 83 R HN 0.107 nan 8.270 nan 0.000 0.468 84 S N -0.810 114.873 115.700 -0.029 0.000 2.535 84 S HA 0.046 4.516 4.470 0.000 0.000 0.214 84 S C 0.472 175.038 174.600 -0.055 0.000 0.980 84 S CA 0.088 58.269 58.200 -0.032 0.000 0.907 84 S CB 0.398 63.593 63.200 -0.008 0.000 0.790 84 S HN 0.655 nan 8.310 nan 0.000 0.510 85 T N 0.975 115.492 114.554 -0.063 0.000 2.876 85 T HA 0.645 4.995 4.350 0.000 0.000 0.289 85 T C -0.984 173.664 174.700 -0.087 0.000 1.014 85 T CA -0.775 61.285 62.100 -0.066 0.000 0.986 85 T CB 0.816 69.659 68.868 -0.041 0.000 1.021 85 T HN 0.071 nan 8.240 nan 0.000 0.458 86 I N 4.921 125.434 120.570 -0.094 0.000 2.312 86 I HA 0.338 4.508 4.170 0.000 0.000 0.291 86 I C 1.098 177.166 176.117 -0.082 0.000 1.031 86 I CA -0.340 60.897 61.300 -0.106 0.000 1.293 86 I CB 1.406 39.331 38.000 -0.123 0.000 1.403 86 I HN 0.856 nan 8.210 nan 0.000 0.484 87 T N 0.854 115.363 114.554 -0.074 0.000 2.919 87 T HA 0.211 4.561 4.350 0.000 0.000 0.282 87 T C 1.239 175.899 174.700 -0.066 0.000 1.020 87 T CA -0.117 61.947 62.100 -0.059 0.000 0.994 87 T CB 1.559 70.402 68.868 -0.040 0.000 1.180 87 T HN 0.544 nan 8.240 nan 0.000 0.566 88 S N -0.283 115.384 115.700 -0.055 0.000 2.465 88 S HA -0.163 4.307 4.470 0.000 0.000 0.241 88 S C 1.984 176.553 174.600 -0.051 0.000 1.000 88 S CA 0.913 59.079 58.200 -0.057 0.000 0.964 88 S CB -0.682 62.494 63.200 -0.040 0.000 0.763 88 S HN 0.778 nan 8.310 nan 0.000 0.512 89 R N 0.970 121.444 120.500 -0.044 0.000 2.062 89 R HA -0.011 4.329 4.340 0.000 0.000 0.229 89 R C 2.020 178.291 176.300 -0.048 0.000 1.128 89 R CA 1.523 57.601 56.100 -0.037 0.000 0.960 89 R CB -0.191 30.093 30.300 -0.028 0.000 0.855 89 R HN 0.365 nan 8.270 nan 0.000 0.432 90 E N 0.386 120.549 120.200 -0.062 0.000 2.150 90 E HA -0.127 4.223 4.350 0.000 0.000 0.193 90 E C 1.698 178.245 176.600 -0.090 0.000 0.985 90 E CA 0.763 57.117 56.400 -0.077 0.000 0.814 90 E CB -0.010 29.630 29.700 -0.099 0.000 0.752 90 E HN 0.311 nan 8.360 nan 0.000 0.466 91 I N 0.579 121.091 120.570 -0.096 0.000 2.439 91 I HA -0.194 3.976 4.170 0.000 0.000 0.251 91 I C 2.367 178.431 176.117 -0.088 0.000 1.139 91 I CA 1.151 62.383 61.300 -0.113 0.000 1.438 91 I CB -0.985 36.939 38.000 -0.126 0.000 1.085 91 I HN 0.238 nan 8.210 nan 0.000 0.427 92 Q N 0.955 120.715 119.800 -0.066 0.000 2.016 92 Q HA -0.216 4.124 4.340 0.000 0.000 0.200 92 Q C 2.232 178.207 176.000 -0.042 0.000 0.978 92 Q CA 2.715 58.489 55.803 -0.049 0.000 0.833 92 Q CB -0.164 28.553 28.738 -0.035 0.000 0.895 92 Q HN 0.458 nan 8.270 nan 0.000 0.427 93 T N -1.615 112.916 114.554 -0.038 0.000 3.035 93 T HA 0.085 4.435 4.350 0.000 0.000 0.268 93 T C 1.572 176.251 174.700 -0.034 0.000 1.109 93 T CA 0.951 63.034 62.100 -0.028 0.000 1.119 93 T CB -0.185 68.672 68.868 -0.017 0.000 0.900 93 T HN 0.394 nan 8.240 nan 0.000 0.503 94 A N 0.531 123.319 122.820 -0.054 0.000 1.970 94 A HA 0.219 4.539 4.320 0.000 0.000 0.216 94 A C 2.507 180.056 177.584 -0.059 0.000 1.170 94 A CA 1.119 53.119 52.037 -0.063 0.000 0.645 94 A CB -0.694 18.250 19.000 -0.094 0.000 0.816 94 A HN 0.439 nan 8.150 nan 0.000 0.447 95 V N 0.093 119.970 119.914 -0.060 0.000 2.453 95 V HA -0.195 3.925 4.120 0.000 0.000 0.247 95 V C 2.586 178.658 176.094 -0.036 0.000 1.048 95 V CA 1.907 64.175 62.300 -0.053 0.000 1.049 95 V CB -0.706 31.086 31.823 -0.053 0.000 0.672 95 V HN 0.505 nan 8.190 nan 0.000 0.457 96 R N -0.547 119.935 120.500 -0.030 0.000 2.115 96 R HA 0.002 4.342 4.340 0.000 0.000 0.226 96 R C 2.196 178.485 176.300 -0.018 0.000 1.100 96 R CA 1.058 57.144 56.100 -0.023 0.000 0.980 96 R CB -0.248 30.042 30.300 -0.018 0.000 0.875 96 R HN 0.418 nan 8.270 nan 0.000 0.445 97 L N 0.270 121.482 121.223 -0.017 0.000 2.131 97 L HA -0.088 4.252 4.340 0.000 0.000 0.206 97 L C 2.128 178.992 176.870 -0.011 0.000 1.087 97 L CA 0.936 55.771 54.840 -0.009 0.000 0.767 97 L CB -0.123 41.934 42.059 -0.004 0.000 0.917 97 L HN 0.147 nan 8.230 nan 0.000 0.441 98 L N -0.897 120.314 121.223 -0.020 0.000 2.202 98 L HA 0.041 4.381 4.340 0.000 0.000 0.205 98 L C 0.793 177.656 176.870 -0.012 0.000 1.083 98 L CA 0.190 55.019 54.840 -0.019 0.000 0.790 98 L CB -0.061 41.978 42.059 -0.034 0.000 0.942 98 L HN 0.093 nan 8.230 nan 0.000 0.452 99 L N 1.581 122.795 121.223 -0.015 0.000 2.350 99 L HA 0.286 4.626 4.340 0.000 0.000 0.275 99 L C -1.931 174.933 176.870 -0.011 0.000 1.099 99 L CA -1.954 52.882 54.840 -0.008 0.000 0.808 99 L CB 0.348 42.401 42.059 -0.010 0.000 1.149 99 L HN -0.096 nan 8.230 nan 0.000 0.442 100 P HA 0.050 nan 4.420 nan 0.000 0.271 100 P C -0.060 177.222 177.300 -0.030 0.000 1.218 100 P CA -0.319 62.773 63.100 -0.013 0.000 0.780 100 P CB 0.581 32.278 31.700 -0.006 0.000 0.901 101 G N 1.450 110.230 108.800 -0.034 0.000 2.225 101 G HA2 0.101 4.061 3.960 0.000 0.000 0.245 101 G HA3 0.101 4.061 3.960 0.000 0.000 0.245 101 G C 0.483 175.335 174.900 -0.081 0.000 1.249 101 G CA 0.498 45.568 45.100 -0.051 0.000 0.919 101 G HN 0.713 nan 8.290 nan 0.000 0.486 102 E N 0.555 120.676 120.200 -0.132 0.000 3.719 102 E HA -0.220 4.130 4.350 0.000 0.000 0.136 102 E C 1.576 177.967 176.600 -0.348 0.000 0.775 102 E CA 0.808 57.056 56.400 -0.252 0.000 2.927 102 E CB -1.539 28.053 29.700 -0.180 0.000 1.333 102 E HN 0.405 nan 8.360 nan 0.000 0.715 103 L N 1.031 122.156 121.223 -0.163 0.000 2.201 103 L HA 0.276 4.616 4.340 0.000 0.000 0.212 103 L C 2.164 179.000 176.870 -0.056 0.000 1.105 103 L CA 2.398 57.192 54.840 -0.077 0.000 0.775 103 L CB -0.782 41.271 42.059 -0.010 0.000 0.913 103 L HN 0.438 nan 8.230 nan 0.000 0.440 104 A N -0.966 121.810 122.820 -0.072 0.000 1.898 104 A HA -0.175 4.145 4.320 0.000 0.000 0.214 104 A C 2.386 179.945 177.584 -0.042 0.000 1.183 104 A CA 1.388 53.398 52.037 -0.044 0.000 0.622 104 A CB -0.439 18.537 19.000 -0.040 0.000 0.824 104 A HN 0.381 nan 8.150 nan 0.000 0.444 105 K N -0.377 119.968 120.400 -0.092 0.000 2.032 105 K HA -0.250 4.070 4.320 0.000 0.000 0.209 105 K C 1.810 178.445 176.600 0.059 0.000 1.048 105 K CA 2.019 58.276 56.287 -0.049 0.000 0.927 105 K CB -0.465 31.973 32.500 -0.105 0.000 0.712 105 K HN 0.764 nan 8.250 nan 0.000 0.441 106 H N -0.622 118.448 119.070 0.001 0.000 2.357 106 H HA -0.051 4.505 4.556 0.000 0.000 0.301 106 H C 2.157 177.484 175.328 -0.001 0.000 1.082 106 H CA 0.698 56.746 56.048 0.002 0.000 1.342 106 H CB 0.045 29.810 29.762 0.005 0.000 1.389 106 H HN 0.420 nan 8.280 nan 0.000 0.511 107 A N 0.793 123.682 122.820 0.116 0.000 1.902 107 A HA -0.132 4.188 4.320 0.000 0.000 0.217 107 A C 2.607 180.209 177.584 0.030 0.000 1.181 107 A CA 1.395 53.464 52.037 0.054 0.000 0.623 107 A CB -0.841 18.172 19.000 0.022 0.000 0.818 107 A HN 0.205 nan 8.150 nan 0.000 0.443 108 V N 0.838 120.767 119.914 0.025 0.000 2.332 108 V HA -0.260 3.860 4.120 0.000 0.000 0.248 108 V C 3.030 179.136 176.094 0.021 0.000 1.055 108 V CA 2.514 64.821 62.300 0.012 0.000 1.038 108 V CB -0.782 31.046 31.823 0.007 0.000 0.651 108 V HN 0.840 nan 8.190 nan 0.000 0.450 109 S N -0.810 114.915 115.700 0.043 0.000 2.414 109 S HA -0.121 4.349 4.470 0.000 0.000 0.227 109 S C 1.797 176.412 174.600 0.025 0.000 1.022 109 S CA 0.880 59.102 58.200 0.037 0.000 0.958 109 S CB -0.227 63.005 63.200 0.053 0.000 0.797 109 S HN 0.590 nan 8.310 nan 0.000 0.493 110 E N 1.479 121.695 120.200 0.027 0.000 2.152 110 E HA 0.076 4.426 4.350 0.000 0.000 0.192 110 E C 2.179 178.783 176.600 0.007 0.000 0.983 110 E CA 1.012 57.421 56.400 0.015 0.000 0.818 110 E CB -0.977 28.733 29.700 0.017 0.000 0.758 110 E HN 0.658 nan 8.360 nan 0.000 0.467 111 G N 1.482 110.283 108.800 0.002 0.000 2.434 111 G HA2 -0.270 3.690 3.960 0.000 0.000 0.214 111 G HA3 -0.270 3.690 3.960 0.000 0.000 0.214 111 G C 1.793 176.690 174.900 -0.005 0.000 1.202 111 G CA 1.980 47.073 45.100 -0.012 0.000 0.788 111 G HN 0.414 nan 8.290 nan 0.000 0.539 112 T N -0.230 114.326 114.554 0.002 0.000 2.759 112 T HA -0.161 4.189 4.350 0.000 0.000 0.269 112 T C 2.148 176.857 174.700 0.016 0.000 1.042 112 T CA 1.900 64.004 62.100 0.008 0.000 1.140 112 T CB -0.282 68.591 68.868 0.009 0.000 0.864 112 T HN 0.437 nan 8.240 nan 0.000 0.455 113 K N 1.622 122.031 120.400 0.016 0.000 2.097 113 K HA 0.071 4.391 4.320 0.000 0.000 0.206 113 K C 2.565 179.183 176.600 0.030 0.000 1.049 113 K CA 1.123 57.422 56.287 0.020 0.000 0.933 113 K CB -0.586 31.923 32.500 0.015 0.000 0.717 113 K HN 0.424 nan 8.250 nan 0.000 0.442 114 A N 0.700 123.536 122.820 0.026 0.000 1.929 114 A HA -0.048 4.272 4.320 0.000 0.000 0.216 114 A C 2.179 179.806 177.584 0.071 0.000 1.176 114 A CA 1.306 53.365 52.037 0.037 0.000 0.628 114 A CB -0.389 18.616 19.000 0.009 0.000 0.816 114 A HN 0.169 nan 8.150 nan 0.000 0.444 115 V N -0.506 119.440 119.914 0.053 0.000 2.453 115 V HA -0.177 3.943 4.120 0.000 0.000 0.247 115 V C 2.695 178.862 176.094 0.121 0.000 1.048 115 V CA 2.316 64.672 62.300 0.093 0.000 1.049 115 V CB -1.123 30.726 31.823 0.044 0.000 0.672 115 V HN 0.569 nan 8.190 nan 0.000 0.457 116 T N -0.242 114.354 114.554 0.070 0.000 2.684 116 T HA -0.264 4.086 4.350 0.000 0.000 0.267 116 T C 1.968 176.700 174.700 0.053 0.000 1.036 116 T CA 2.065 64.196 62.100 0.051 0.000 1.148 116 T CB -0.175 68.712 68.868 0.032 0.000 0.863 116 T HN 0.472 nan 8.240 nan 0.000 0.436 117 K N -0.309 120.130 120.400 0.065 0.000 2.025 117 K HA -0.130 4.190 4.320 0.000 0.000 0.207 117 K C 2.232 178.872 176.600 0.067 0.000 1.049 117 K CA 1.126 57.447 56.287 0.056 0.000 0.933 117 K CB -0.341 32.195 32.500 0.059 0.000 0.714 117 K HN 0.388 nan 8.250 nan 0.000 0.438 118 Y N 1.827 122.127 120.300 -0.000 0.000 2.128 118 Y HA -0.229 4.321 4.550 0.000 0.000 0.284 118 Y C 2.062 177.961 175.900 -0.001 0.000 1.154 118 Y CA 2.392 60.492 58.100 0.000 0.000 1.149 118 Y CB -0.634 37.826 38.460 -0.001 0.000 0.976 118 Y HN 0.056 nan 8.280 nan 0.000 0.505 119 T N -0.923 113.608 114.554 -0.040 0.000 2.881 119 T HA -0.191 4.159 4.350 0.000 0.000 0.270 119 T C 1.894 176.512 174.700 -0.137 0.000 1.068 119 T CA 1.405 63.436 62.100 -0.115 0.000 1.131 119 T CB -0.516 68.361 68.868 0.015 0.000 0.871 119 T HN 0.379 nan 8.240 nan 0.000 0.479 120 S N 0.263 115.908 115.700 -0.092 0.000 2.660 120 S HA 0.398 4.868 4.470 0.000 0.000 0.228 120 S C 0.613 175.153 174.600 -0.100 0.000 0.966 120 S CA 0.160 58.317 58.200 -0.071 0.000 0.940 120 S CB -0.392 62.788 63.200 -0.033 0.000 0.773 120 S HN 0.547 nan 8.310 nan 0.000 0.535 121 A N 0.628 123.340 122.820 -0.179 0.000 2.726 121 A HA 0.891 5.211 4.320 0.000 0.000 0.248 121 A C -0.012 177.455 177.584 -0.195 0.000 1.249 121 A CA -0.519 51.414 52.037 -0.173 0.000 0.846 121 A CB 0.893 19.784 19.000 -0.181 0.000 1.391 121 A HN 0.499 nan 8.150 nan 0.000 0.497 122 K N 0.000 120.305 120.400 -0.158 0.000 2.780 122 K HA 0.000 4.320 4.320 0.000 0.000 0.191 122 K CA 0.000 56.215 56.287 -0.120 0.000 0.838 122 K CB 0.000 32.423 32.500 -0.129 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543