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 3drz_1_D DATA FIRST_RESID 43 DATA SEQUENCE SKWVRLNVGG TYFLTTRQTL cRDPKSFLYR LcXXXXXXXX DKDETGAYLI DATA SEQUENCE DRDPTYFGPV LNYLRHGKLV INKDLAEEGV LEEAEFYNIT SLIKLVKDKI DATA SEQUENCE RER 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 43 S HA 0.000 nan 4.470 nan 0.000 0.327 43 S C 0.000 174.613 174.600 0.022 0.000 1.055 43 S CA 0.000 58.237 58.200 0.062 0.000 1.107 43 S CB 0.000 63.255 63.200 0.092 0.000 0.593 44 K N 2.670 123.058 120.400 -0.020 0.000 2.057 44 K HA -0.001 4.328 4.320 0.015 0.000 0.207 44 K C -0.225 176.208 176.600 -0.278 0.000 1.049 44 K CA 0.860 57.022 56.287 -0.209 0.000 0.931 44 K CB 0.043 32.335 32.500 -0.347 0.000 0.714 44 K HN 0.663 nan 8.250 nan 0.000 0.440 45 W N 0.901 122.226 121.300 0.041 0.000 2.351 45 W HA 0.344 5.012 4.660 0.014 0.000 0.311 45 W C -0.858 175.713 176.519 0.085 0.000 1.168 45 W CA -0.871 56.508 57.345 0.056 0.000 1.200 45 W CB 1.372 30.861 29.460 0.048 0.000 1.221 45 W HN -0.310 nan 8.180 nan 0.000 0.519 46 V N 4.281 124.398 119.914 0.340 0.000 2.540 46 V HA 0.499 4.628 4.120 0.015 0.000 0.302 46 V C -0.147 176.152 176.094 0.342 0.000 1.035 46 V CA -1.444 61.040 62.300 0.305 0.000 0.873 46 V CB 1.698 33.635 31.823 0.190 0.000 0.992 46 V HN 0.462 nan 8.190 nan 0.000 0.428 47 R N 4.137 124.847 120.500 0.351 0.000 2.460 47 R HA 0.771 5.119 4.340 0.015 0.000 0.303 47 R C -1.305 175.247 176.300 0.420 0.000 0.968 47 R CA -0.567 55.741 56.100 0.346 0.000 0.889 47 R CB 1.613 32.059 30.300 0.242 0.000 1.123 47 R HN 0.571 nan 8.270 nan 0.000 0.455 48 L N 2.318 123.794 121.223 0.422 0.000 2.362 48 L HA 0.391 4.740 4.340 0.015 0.000 0.275 48 L C -0.359 176.697 176.870 0.309 0.000 0.998 48 L CA -0.982 54.069 54.840 0.352 0.000 0.820 48 L CB 1.846 44.052 42.059 0.244 0.000 1.270 48 L HN 0.488 nan 8.230 nan 0.000 0.415 49 N N 2.934 121.733 118.700 0.166 0.000 2.589 49 N HA 0.232 4.981 4.740 0.015 0.000 0.232 49 N C -1.185 174.288 175.510 -0.062 0.000 1.015 49 N CA -0.283 52.712 53.050 -0.091 0.000 0.931 49 N CB 1.190 39.563 38.487 -0.190 0.000 1.150 49 N HN 0.278 nan 8.380 nan 0.000 0.512 50 V N 2.639 122.535 119.914 -0.029 0.000 2.334 50 V HA 0.399 4.528 4.120 0.015 0.000 0.267 50 V C 1.382 177.449 176.094 -0.044 0.000 1.040 50 V CA -0.141 62.102 62.300 -0.095 0.000 0.866 50 V CB 0.532 32.174 31.823 -0.301 0.000 1.019 50 V HN 0.829 nan 8.190 nan 0.000 0.468 51 G N 3.977 112.733 108.800 -0.074 0.000 2.203 51 G HA2 -0.044 3.925 3.960 0.015 0.000 0.263 51 G HA3 -0.044 3.925 3.960 0.015 0.000 0.263 51 G C 1.087 175.945 174.900 -0.071 0.000 1.012 51 G CA 0.642 45.705 45.100 -0.062 0.000 0.749 51 G HN 2.142 nan 8.290 nan 0.000 0.512 52 G N -3.097 105.626 108.800 -0.129 0.000 2.179 52 G HA2 0.015 3.984 3.960 0.015 0.000 0.220 52 G HA3 0.015 3.984 3.960 0.015 0.000 0.220 52 G C 0.183 174.931 174.900 -0.253 0.000 0.990 52 G CA 0.572 45.563 45.100 -0.182 0.000 0.646 52 G HN 1.564 nan 8.290 nan 0.000 0.517 53 T N 0.982 115.421 114.554 -0.193 0.000 2.797 53 T HA 0.593 4.952 4.350 0.015 0.000 0.279 53 T C -0.678 173.898 174.700 -0.207 0.000 0.991 53 T CA -0.293 61.704 62.100 -0.172 0.000 0.979 53 T CB 1.261 70.099 68.868 -0.049 0.000 0.943 53 T HN 0.199 nan 8.240 nan 0.000 0.444 54 Y N 2.135 122.386 120.300 -0.082 0.000 2.304 54 Y HA 0.518 5.078 4.550 0.017 0.000 0.328 54 Y C -0.110 175.676 175.900 -0.189 0.000 1.123 54 Y CA -0.716 57.374 58.100 -0.016 0.000 1.218 54 Y CB 0.535 38.986 38.460 -0.014 0.000 1.207 54 Y HN 0.535 nan 8.280 nan 0.000 0.495 55 F N 3.233 123.349 119.950 0.278 0.000 2.532 55 F HA 0.503 5.035 4.527 0.009 0.000 0.321 55 F C -0.761 175.196 175.800 0.262 0.000 1.089 55 F CA -1.083 57.078 58.000 0.269 0.000 0.926 55 F CB 1.581 40.800 39.000 0.366 0.000 1.168 55 F HN 0.219 nan 8.300 nan 0.000 0.459 56 L N 2.512 123.960 121.223 0.375 0.000 2.322 56 L HA 0.784 5.132 4.340 0.015 0.000 0.281 56 L C -0.278 176.821 176.870 0.381 0.000 1.014 56 L CA 0.394 55.430 54.840 0.328 0.000 0.815 56 L CB 1.597 43.770 42.059 0.190 0.000 1.247 56 L HN 0.729 nan 8.230 nan 0.000 0.421 57 T N 1.598 116.391 114.554 0.398 0.000 2.645 57 T HA 0.704 5.063 4.350 0.015 0.000 0.300 57 T C -0.989 173.837 174.700 0.211 0.000 1.210 57 T CA 0.206 62.487 62.100 0.302 0.000 1.034 57 T CB 1.347 70.330 68.868 0.193 0.000 1.537 57 T HN 0.794 nan 8.240 nan 0.000 0.492 58 T N -0.398 114.145 114.554 -0.018 0.000 2.908 58 T HA 0.531 4.890 4.350 0.015 0.000 0.290 58 T C 1.137 175.761 174.700 -0.126 0.000 1.034 58 T CA -0.909 61.065 62.100 -0.211 0.000 1.010 58 T CB 1.690 70.297 68.868 -0.436 0.000 1.068 58 T HN 0.610 nan 8.240 nan 0.000 0.481 59 R N 0.361 120.777 120.500 -0.140 0.000 2.103 59 R HA -0.208 4.141 4.340 0.015 0.000 0.242 59 R C 2.440 178.677 176.300 -0.104 0.000 1.142 59 R CA 1.992 58.023 56.100 -0.114 0.000 0.960 59 R CB -0.471 29.760 30.300 -0.115 0.000 0.858 59 R HN 0.839 nan 8.270 nan 0.000 0.439 60 Q N 0.351 120.074 119.800 -0.129 0.000 2.096 60 Q HA -0.197 4.152 4.340 0.015 0.000 0.208 60 Q C 1.638 177.595 176.000 -0.071 0.000 0.993 60 Q CA 2.407 58.151 55.803 -0.099 0.000 0.862 60 Q CB -0.061 28.601 28.738 -0.126 0.000 0.915 60 Q HN 0.286 nan 8.270 nan 0.000 0.416 61 T N 1.130 115.635 114.554 -0.082 0.000 2.777 61 T HA -0.078 4.281 4.350 0.015 0.000 0.266 61 T C 1.716 176.397 174.700 -0.032 0.000 1.040 61 T CA 1.187 63.249 62.100 -0.063 0.000 1.141 61 T CB -0.092 68.739 68.868 -0.062 0.000 0.868 61 T HN 0.263 nan 8.240 nan 0.000 0.444 62 L N 0.252 121.461 121.223 -0.023 0.000 2.313 62 L HA 0.057 4.406 4.340 0.015 0.000 0.214 62 L C 1.644 178.551 176.870 0.062 0.000 1.119 62 L CA 0.462 55.306 54.840 0.006 0.000 0.809 62 L CB -0.227 41.815 42.059 -0.029 0.000 0.933 62 L HN 0.324 nan 8.230 nan 0.000 0.449 63 c N -0.476 118.155 118.600 0.051 0.000 2.480 63 c HA 0.128 4.707 4.570 0.015 0.000 0.317 63 c C 2.414 176.642 174.090 0.229 0.000 1.300 63 c CA -0.556 55.885 56.329 0.186 0.000 1.706 63 c CB -1.129 41.404 42.510 0.038 0.000 1.840 63 c HN 0.354 nan 8.230 nan 0.000 0.596 64 R N 1.661 122.234 120.500 0.121 0.000 2.055 64 R HA 0.000 4.349 4.340 0.015 0.000 0.228 64 R C 0.510 176.825 176.300 0.024 0.000 1.143 64 R CA 1.278 57.405 56.100 0.045 0.000 0.945 64 R CB -0.381 29.916 30.300 -0.005 0.000 0.841 64 R HN 0.411 nan 8.270 nan 0.000 0.429 65 D N 1.061 121.481 120.400 0.034 0.000 2.412 65 D HA 0.128 4.777 4.640 0.015 0.000 0.224 65 D C -1.810 174.372 176.300 -0.197 0.000 1.093 65 D CA -2.361 51.614 54.000 -0.041 0.000 0.850 65 D CB 1.615 42.434 40.800 0.032 0.000 1.046 65 D HN -0.037 nan 8.370 nan 0.000 0.507 66 P HA -0.048 nan 4.420 nan 0.000 0.230 66 P C 0.564 177.496 177.300 -0.614 0.000 1.158 66 P CA 0.555 62.870 63.100 -1.309 0.000 0.769 66 P CB 0.425 31.482 31.700 -1.070 0.000 0.807 67 K N 0.145 120.387 120.400 -0.264 0.000 2.426 67 K HA 0.076 4.405 4.320 0.015 0.000 0.193 67 K C 1.195 177.788 176.600 -0.011 0.000 1.028 67 K CA 0.078 56.300 56.287 -0.109 0.000 1.047 67 K CB 0.083 32.540 32.500 -0.071 0.000 0.821 67 K HN 0.191 nan 8.250 nan 0.000 0.513 68 S N -0.445 115.277 115.700 0.036 0.000 2.617 68 S HA 0.086 4.565 4.470 0.015 0.000 0.269 68 S C 0.887 175.603 174.600 0.193 0.000 1.292 68 S CA -0.828 57.456 58.200 0.139 0.000 1.010 68 S CB 0.706 64.011 63.200 0.175 0.000 0.944 68 S HN 0.241 nan 8.310 nan 0.000 0.536 69 F N 2.010 122.000 119.950 0.067 0.000 2.161 69 F HA -0.062 4.476 4.527 0.018 0.000 0.300 69 F C 1.620 177.486 175.800 0.110 0.000 1.089 69 F CA 1.623 59.646 58.000 0.038 0.000 1.282 69 F CB -0.294 38.681 39.000 -0.041 0.000 1.010 69 F HN 0.605 nan 8.300 nan 0.000 0.485 70 L N -1.226 120.195 121.223 0.331 0.000 2.156 70 L HA -0.198 4.151 4.340 0.015 0.000 0.208 70 L C 2.237 179.122 176.870 0.024 0.000 1.095 70 L CA 1.033 55.976 54.840 0.171 0.000 0.770 70 L CB -0.933 41.244 42.059 0.197 0.000 0.914 70 L HN 0.218 nan 8.230 nan 0.000 0.439 71 Y N 1.257 121.533 120.300 -0.040 0.000 2.165 71 Y HA -0.243 4.315 4.550 0.014 0.000 0.286 71 Y C 2.245 178.071 175.900 -0.123 0.000 1.155 71 Y CA 1.335 59.394 58.100 -0.069 0.000 1.164 71 Y CB -0.034 38.401 38.460 -0.041 0.000 0.978 71 Y HN -0.039 nan 8.280 nan 0.000 0.513 72 R N 0.890 121.378 120.500 -0.021 0.000 2.421 72 R HA -0.003 4.346 4.340 0.015 0.000 0.208 72 R C -0.290 175.857 176.300 -0.256 0.000 1.103 72 R CA 0.909 56.931 56.100 -0.129 0.000 1.065 72 R CB -1.313 28.867 30.300 -0.200 0.000 0.839 72 R HN 0.549 nan 8.270 nan 0.000 0.480 73 L N -3.449 117.587 121.223 -0.311 0.000 2.559 73 L HA 0.454 4.803 4.340 0.015 0.000 0.276 73 L C -0.674 175.945 176.870 -0.419 0.000 1.457 73 L CA -0.970 53.647 54.840 -0.372 0.000 0.708 73 L CB 0.491 42.273 42.059 -0.462 0.000 0.987 73 L HN 0.037 nan 8.230 nan 0.000 0.518 84 K N 0.886 121.258 120.400 -0.047 0.000 2.395 84 K HA 0.532 4.861 4.320 0.015 0.000 0.247 84 K C -0.276 176.307 176.600 -0.028 0.000 0.973 84 K CA -1.030 55.197 56.287 -0.101 0.000 0.828 84 K CB 2.084 34.437 32.500 -0.245 0.000 1.272 84 K HN 0.213 nan 8.250 nan 0.000 0.439 85 D N 0.028 120.435 120.400 0.011 0.000 2.506 85 D HA -0.060 4.589 4.640 0.015 0.000 0.272 85 D C 0.872 177.186 176.300 0.023 0.000 1.214 85 D CA -0.407 53.618 54.000 0.040 0.000 1.067 85 D CB 0.421 41.281 40.800 0.099 0.000 1.117 85 D HN 0.566 nan 8.370 nan 0.000 0.578 86 E N -0.834 119.384 120.200 0.030 0.000 2.463 86 E HA -0.170 4.188 4.350 0.015 0.000 0.201 86 E C 0.988 177.586 176.600 -0.003 0.000 1.045 86 E CA 1.292 57.697 56.400 0.009 0.000 0.872 86 E CB -0.884 28.823 29.700 0.011 0.000 0.797 86 E HN 0.591 nan 8.360 nan 0.000 0.538 87 T N -3.918 110.640 114.554 0.007 0.000 3.086 87 T HA 0.416 4.775 4.350 0.015 0.000 0.250 87 T C 1.448 176.127 174.700 -0.035 0.000 1.074 87 T CA 0.428 62.508 62.100 -0.034 0.000 0.988 87 T CB 0.268 69.078 68.868 -0.096 0.000 0.988 87 T HN 0.315 nan 8.240 nan 0.000 0.530 88 G N 1.236 110.014 108.800 -0.036 0.000 2.176 88 G HA2 -0.082 3.887 3.960 0.015 0.000 0.253 88 G HA3 -0.082 3.887 3.960 0.015 0.000 0.253 88 G C 0.330 175.159 174.900 -0.119 0.000 0.979 88 G CA -0.118 44.928 45.100 -0.089 0.000 0.641 88 G HN 1.231 nan 8.290 nan 0.000 0.530 89 A N -0.133 122.701 122.820 0.022 0.000 2.440 89 A HA 0.630 4.959 4.320 0.015 0.000 0.251 89 A C 0.114 177.723 177.584 0.041 0.000 1.089 89 A CA -0.281 51.842 52.037 0.144 0.000 0.779 89 A CB 0.172 19.426 19.000 0.425 0.000 1.022 89 A HN 0.621 nan 8.150 nan 0.000 0.492 90 Y N 1.676 122.061 120.300 0.142 0.000 2.442 90 Y HA 0.271 4.829 4.550 0.014 0.000 0.330 90 Y C 0.542 176.507 175.900 0.109 0.000 1.129 90 Y CA 0.360 58.528 58.100 0.113 0.000 1.365 90 Y CB 0.462 38.987 38.460 0.108 0.000 1.233 90 Y HN 0.449 nan 8.280 nan 0.000 0.529 91 L N 5.688 127.037 121.223 0.211 0.000 2.305 91 L HA 0.469 4.817 4.340 0.015 0.000 0.281 91 L C -0.405 176.567 176.870 0.170 0.000 1.085 91 L CA -0.259 54.663 54.840 0.136 0.000 0.813 91 L CB 0.668 42.779 42.059 0.087 0.000 1.157 91 L HN 0.551 nan 8.230 nan 0.000 0.436 92 I N 2.269 122.900 120.570 0.101 0.000 2.534 92 I HA 0.153 4.331 4.170 0.015 0.000 0.288 92 I C -0.700 175.392 176.117 -0.040 0.000 1.077 92 I CA -0.462 60.893 61.300 0.092 0.000 1.051 92 I CB 2.455 40.511 38.000 0.094 0.000 1.234 92 I HN 0.482 nan 8.210 nan 0.000 0.425 93 D N 7.043 127.390 120.400 -0.089 0.000 2.741 93 D HA 0.247 4.896 4.640 0.015 0.000 0.233 93 D C -0.345 175.777 176.300 -0.297 0.000 1.160 93 D CA -0.069 53.842 54.000 -0.148 0.000 1.003 93 D CB 0.188 40.925 40.800 -0.107 0.000 1.064 93 D HN 0.257 nan 8.370 nan 0.000 0.503 94 R N 0.724 121.059 120.500 -0.274 0.000 2.817 94 R HA 0.290 4.639 4.340 0.015 0.000 0.268 94 R C -0.843 175.381 176.300 -0.126 0.000 1.027 94 R CA -0.790 55.119 56.100 -0.319 0.000 0.928 94 R CB 0.501 30.513 30.300 -0.480 0.000 1.228 94 R HN 0.204 nan 8.270 nan 0.000 0.469 95 D N 2.902 123.280 120.400 -0.037 0.000 2.343 95 D HA 0.116 4.765 4.640 0.015 0.000 0.255 95 D C -1.406 174.973 176.300 0.131 0.000 1.187 95 D CA -1.568 52.479 54.000 0.079 0.000 0.875 95 D CB 1.337 42.265 40.800 0.214 0.000 1.136 95 D HN 0.076 nan 8.370 nan 0.000 0.469 96 P HA -0.100 nan 4.420 nan 0.000 0.225 96 P C 1.206 178.678 177.300 0.287 0.000 1.156 96 P CA 0.907 64.172 63.100 0.276 0.000 0.787 96 P CB -0.005 31.913 31.700 0.364 0.000 0.802 97 T N -4.238 110.352 114.554 0.061 0.000 2.962 97 T HA -0.124 4.235 4.350 0.015 0.000 0.270 97 T C 1.503 176.047 174.700 -0.261 0.000 1.088 97 T CA 0.904 62.922 62.100 -0.138 0.000 1.127 97 T CB -1.199 67.449 68.868 -0.366 0.000 0.883 97 T HN 0.118 nan 8.240 nan 0.000 0.493 98 Y N -0.867 119.525 120.300 0.153 0.000 2.457 98 Y HA 0.424 4.979 4.550 0.008 0.000 0.263 98 Y C 1.643 177.638 175.900 0.159 0.000 1.164 98 Y CA -0.980 57.196 58.100 0.127 0.000 1.274 98 Y CB -0.063 38.455 38.460 0.095 0.000 1.097 98 Y HN 0.256 nan 8.280 nan 0.000 0.523 99 F N 0.258 120.255 119.950 0.078 0.000 2.293 99 F HA 0.038 4.571 4.527 0.010 0.000 0.297 99 F C 2.254 177.962 175.800 -0.154 0.000 1.089 99 F CA 1.006 58.942 58.000 -0.107 0.000 1.377 99 F CB -0.239 38.510 39.000 -0.418 0.000 1.051 99 F HN 0.057 nan 8.300 nan 0.000 0.511 100 G N 1.326 110.091 108.800 -0.059 0.000 2.553 100 G HA2 -0.288 3.681 3.960 0.015 0.000 0.218 100 G HA3 -0.288 3.681 3.960 0.015 0.000 0.218 100 G C -0.780 174.035 174.900 -0.141 0.000 1.195 100 G CA 1.120 46.191 45.100 -0.047 0.000 0.779 100 G HN 0.292 nan 8.290 nan 0.000 0.577 101 P HA -0.013 nan 4.420 nan 0.000 0.218 101 P C 2.084 179.334 177.300 -0.083 0.000 1.149 101 P CA 0.705 63.793 63.100 -0.020 0.000 0.817 101 P CB -0.055 31.675 31.700 0.049 0.000 0.785 102 V N -0.445 119.354 119.914 -0.192 0.000 2.270 102 V HA -0.202 3.927 4.120 0.015 0.000 0.245 102 V C 2.360 178.237 176.094 -0.361 0.000 1.043 102 V CA 1.541 63.702 62.300 -0.231 0.000 1.014 102 V CB -1.250 30.427 31.823 -0.244 0.000 0.645 102 V HN 0.050 nan 8.190 nan 0.000 0.447 103 L N 0.797 121.567 121.223 -0.755 0.000 2.046 103 L HA -0.130 4.219 4.340 0.015 0.000 0.208 103 L C 2.183 178.841 176.870 -0.353 0.000 1.077 103 L CA 1.913 56.364 54.840 -0.649 0.000 0.747 103 L CB -1.049 40.489 42.059 -0.870 0.000 0.896 103 L HN 0.300 nan 8.230 nan 0.000 0.432 104 N N -1.301 117.212 118.700 -0.311 0.000 2.166 104 N HA -0.260 4.489 4.740 0.015 0.000 0.186 104 N C 1.860 177.040 175.510 -0.550 0.000 1.019 104 N CA 1.610 54.426 53.050 -0.390 0.000 0.856 104 N CB -0.506 37.857 38.487 -0.207 0.000 0.993 104 N HN 0.554 nan 8.380 nan 0.000 0.426 105 Y N 1.761 121.862 120.300 -0.333 0.000 2.165 105 Y HA -0.101 4.457 4.550 0.015 0.000 0.286 105 Y C 2.158 177.941 175.900 -0.196 0.000 1.155 105 Y CA 1.341 59.318 58.100 -0.205 0.000 1.164 105 Y CB -0.405 37.994 38.460 -0.101 0.000 0.978 105 Y HN -0.023 nan 8.280 nan 0.000 0.513 106 L N -0.288 120.816 121.223 -0.198 0.000 2.083 106 L HA -0.217 4.132 4.340 0.015 0.000 0.209 106 L C 2.617 179.326 176.870 -0.267 0.000 1.083 106 L CA 1.441 56.151 54.840 -0.217 0.000 0.752 106 L CB -0.503 41.493 42.059 -0.105 0.000 0.899 106 L HN 0.174 nan 8.230 nan 0.000 0.433 107 R N -0.410 119.903 120.500 -0.312 0.000 2.062 107 R HA -0.143 4.206 4.340 0.015 0.000 0.231 107 R C 1.490 177.671 176.300 -0.199 0.000 1.136 107 R CA 1.747 57.696 56.100 -0.251 0.000 0.948 107 R CB -0.160 29.981 30.300 -0.264 0.000 0.845 107 R HN 0.585 nan 8.270 nan 0.000 0.430 108 H N -3.355 115.628 119.070 -0.145 0.000 2.885 108 H HA 0.373 4.937 4.556 0.014 0.000 0.254 108 H C 0.765 175.985 175.328 -0.181 0.000 1.185 108 H CA -0.153 55.819 56.048 -0.127 0.000 1.029 108 H CB 0.317 30.039 29.762 -0.065 0.000 1.743 108 H HN 0.312 nan 8.280 nan 0.000 0.632 109 G N 0.757 109.431 108.800 -0.209 0.000 2.196 109 G HA2 -0.331 3.637 3.960 0.015 0.000 0.268 109 G HA3 -0.331 3.637 3.960 0.015 0.000 0.268 109 G C 0.036 174.910 174.900 -0.044 0.000 0.975 109 G CA 0.578 45.449 45.100 -0.382 0.000 0.648 109 G HN 0.539 nan 8.290 nan 0.000 0.538 110 K N -0.426 120.142 120.400 0.280 0.000 2.207 110 K HA 0.615 4.944 4.320 0.015 0.000 0.255 110 K C -0.535 176.302 176.600 0.395 0.000 0.941 110 K CA -1.108 55.355 56.287 0.293 0.000 0.825 110 K CB 2.285 34.852 32.500 0.113 0.000 1.119 110 K HN 0.115 nan 8.250 nan 0.000 0.430 111 L N 3.427 124.829 121.223 0.297 0.000 2.278 111 L HA 0.251 4.600 4.340 0.015 0.000 0.287 111 L C -1.171 175.790 176.870 0.152 0.000 1.072 111 L CA -0.142 54.824 54.840 0.210 0.000 0.819 111 L CB 0.981 43.105 42.059 0.109 0.000 1.176 111 L HN 0.294 nan 8.230 nan 0.000 0.435 112 V N 7.205 127.212 119.914 0.155 0.000 2.483 112 V HA 0.491 4.620 4.120 0.015 0.000 0.297 112 V C -0.101 176.049 176.094 0.094 0.000 1.027 112 V CA -0.442 61.927 62.300 0.114 0.000 0.855 112 V CB 1.554 33.454 31.823 0.127 0.000 0.995 112 V HN 0.606 nan 8.190 nan 0.000 0.424 113 I N 4.297 124.912 120.570 0.076 0.000 2.418 113 I HA 0.433 4.612 4.170 0.015 0.000 0.287 113 I C -0.210 175.946 176.117 0.065 0.000 1.008 113 I CA -0.708 60.638 61.300 0.076 0.000 1.104 113 I CB 1.941 39.987 38.000 0.076 0.000 1.264 113 I HN 0.524 nan 8.210 nan 0.000 0.438 114 N N 5.475 124.212 118.700 0.063 0.000 2.441 114 N HA 0.056 4.805 4.740 0.015 0.000 0.251 114 N C 0.948 176.488 175.510 0.049 0.000 1.242 114 N CA 0.059 53.139 53.050 0.050 0.000 0.898 114 N CB 1.058 39.570 38.487 0.043 0.000 1.100 114 N HN 0.520 nan 8.380 nan 0.000 0.443 115 K N 0.610 121.033 120.400 0.040 0.000 2.173 115 K HA -0.192 4.137 4.320 0.015 0.000 0.207 115 K C 0.902 177.527 176.600 0.042 0.000 1.046 115 K CA 1.583 57.892 56.287 0.037 0.000 0.929 115 K CB 0.048 32.565 32.500 0.028 0.000 0.720 115 K HN 0.612 nan 8.250 nan 0.000 0.453 116 D N 0.644 121.069 120.400 0.040 0.000 2.117 116 D HA -0.156 4.492 4.640 0.015 0.000 0.198 116 D C 0.798 177.138 176.300 0.066 0.000 0.982 116 D CA 0.395 54.419 54.000 0.042 0.000 0.828 116 D CB -0.477 40.339 40.800 0.027 0.000 0.967 116 D HN 0.017 nan 8.370 nan 0.000 0.464 117 L N 1.552 122.824 121.223 0.081 0.000 2.462 117 L HA 0.240 4.588 4.340 0.015 0.000 0.272 117 L C 0.194 177.180 176.870 0.192 0.000 1.166 117 L CA -0.351 54.580 54.840 0.151 0.000 0.880 117 L CB 0.582 42.728 42.059 0.144 0.000 1.142 117 L HN 0.057 nan 8.230 nan 0.000 0.473 118 A N 4.123 127.101 122.820 0.262 0.000 2.488 118 A HA 0.179 4.508 4.320 0.015 0.000 0.249 118 A C 1.111 178.747 177.584 0.086 0.000 1.083 118 A CA -0.282 51.838 52.037 0.138 0.000 0.768 118 A CB 0.028 19.082 19.000 0.089 0.000 1.017 118 A HN 0.901 nan 8.150 nan 0.000 0.496 119 E N 1.753 121.977 120.200 0.040 0.000 2.110 119 E HA -0.183 4.176 4.350 0.015 0.000 0.193 119 E C 1.485 178.056 176.600 -0.049 0.000 0.988 119 E CA 1.930 58.337 56.400 0.012 0.000 0.804 119 E CB -0.083 29.622 29.700 0.009 0.000 0.745 119 E HN 0.848 nan 8.360 nan 0.000 0.458 120 E N -0.300 119.854 120.200 -0.076 0.000 2.160 120 E HA -0.142 4.216 4.350 0.015 0.000 0.195 120 E C 2.056 178.511 176.600 -0.242 0.000 0.991 120 E CA 1.284 57.611 56.400 -0.121 0.000 0.810 120 E CB -0.508 29.132 29.700 -0.099 0.000 0.742 120 E HN 0.380 nan 8.360 nan 0.000 0.466 121 G N 0.059 108.594 108.800 -0.441 0.000 2.402 121 G HA2 -0.204 3.765 3.960 0.015 0.000 0.216 121 G HA3 -0.204 3.765 3.960 0.015 0.000 0.216 121 G C 1.705 176.246 174.900 -0.599 0.000 1.162 121 G CA 0.775 45.250 45.100 -1.041 0.000 0.777 121 G HN 0.192 nan 8.290 nan 0.000 0.539 122 V N 0.839 120.626 119.914 -0.212 0.000 2.343 122 V HA -0.127 4.002 4.120 0.015 0.000 0.247 122 V C 2.665 178.749 176.094 -0.017 0.000 1.051 122 V CA 1.526 63.840 62.300 0.024 0.000 1.036 122 V CB -0.490 31.385 31.823 0.086 0.000 0.654 122 V HN 0.344 nan 8.190 nan 0.000 0.451 123 L N 0.405 121.591 121.223 -0.062 0.000 1.989 123 L HA -0.165 4.183 4.340 0.015 0.000 0.211 123 L C 2.526 179.370 176.870 -0.044 0.000 1.071 123 L CA 1.999 56.809 54.840 -0.050 0.000 0.749 123 L CB -0.880 41.143 42.059 -0.060 0.000 0.890 123 L HN 0.257 nan 8.230 nan 0.000 0.431 124 E N -0.066 120.082 120.200 -0.087 0.000 2.130 124 E HA -0.219 4.140 4.350 0.015 0.000 0.196 124 E C 2.107 178.692 176.600 -0.025 0.000 0.998 124 E CA 1.332 57.686 56.400 -0.076 0.000 0.806 124 E CB -0.241 29.378 29.700 -0.135 0.000 0.738 124 E HN 0.591 nan 8.360 nan 0.000 0.459 125 E N 0.433 120.644 120.200 0.018 0.000 2.072 125 E HA -0.051 4.308 4.350 0.015 0.000 0.190 125 E C 2.040 178.792 176.600 0.254 0.000 0.982 125 E CA 0.995 57.485 56.400 0.150 0.000 0.803 125 E CB -0.432 29.468 29.700 0.333 0.000 0.755 125 E HN 0.224 nan 8.360 nan 0.000 0.453 126 A N 1.564 124.483 122.820 0.166 0.000 1.940 126 A HA -0.225 4.104 4.320 0.015 0.000 0.219 126 A C 2.062 179.699 177.584 0.088 0.000 1.176 126 A CA 1.658 53.771 52.037 0.126 0.000 0.631 126 A CB -0.452 18.551 19.000 0.005 0.000 0.814 126 A HN 0.230 nan 8.150 nan 0.000 0.446 127 E N -1.485 118.741 120.200 0.043 0.000 2.072 127 E HA -0.148 4.211 4.350 0.015 0.000 0.191 127 E C 1.790 178.385 176.600 -0.008 0.000 0.985 127 E CA 1.210 57.616 56.400 0.011 0.000 0.801 127 E CB -0.279 29.419 29.700 -0.004 0.000 0.750 127 E HN 0.707 nan 8.360 nan 0.000 0.452 128 F N 0.635 120.475 119.950 -0.184 0.000 2.102 128 F HA -0.236 4.303 4.527 0.019 0.000 0.298 128 F C 1.675 177.260 175.800 -0.358 0.000 1.105 128 F CA 1.527 59.317 58.000 -0.350 0.000 1.239 128 F CB -0.278 38.369 39.000 -0.588 0.000 0.991 128 F HN -0.003 nan 8.300 nan 0.000 0.474 129 Y N 0.161 120.446 120.300 -0.025 0.000 2.583 129 Y HA -0.003 4.554 4.550 0.012 0.000 0.293 129 Y C 1.035 176.935 175.900 -0.001 0.000 1.157 129 Y CA 0.568 58.652 58.100 -0.026 0.000 1.315 129 Y CB -0.597 37.970 38.460 0.179 0.000 1.021 129 Y HN 0.191 nan 8.280 nan 0.000 0.536 130 N N 0.662 119.397 118.700 0.059 0.000 2.756 130 N HA -0.177 4.572 4.740 0.015 0.000 0.248 130 N C -1.372 174.177 175.510 0.065 0.000 1.062 130 N CA 0.264 53.334 53.050 0.034 0.000 0.696 130 N CB -1.283 37.211 38.487 0.011 0.000 0.946 130 N HN 0.178 nan 8.380 nan 0.000 0.548 131 I N 1.642 122.256 120.570 0.072 0.000 2.313 131 I HA 0.115 4.294 4.170 0.015 0.000 0.286 131 I C 2.013 178.119 176.117 -0.018 0.000 1.091 131 I CA 0.047 61.375 61.300 0.047 0.000 1.216 131 I CB -0.140 37.891 38.000 0.052 0.000 1.434 131 I HN 0.345 nan 8.210 nan 0.000 0.487 132 T N 0.966 115.517 114.554 -0.005 0.000 2.788 132 T HA -0.177 4.182 4.350 0.015 0.000 0.268 132 T C 1.817 176.492 174.700 -0.041 0.000 1.044 132 T CA 1.697 63.785 62.100 -0.021 0.000 1.139 132 T CB -0.203 68.658 68.868 -0.011 0.000 0.867 132 T HN 0.558 nan 8.240 nan 0.000 0.454 133 S N 1.626 117.310 115.700 -0.027 0.000 2.428 133 S HA 0.046 4.525 4.470 0.015 0.000 0.230 133 S C 1.947 176.449 174.600 -0.164 0.000 1.014 133 S CA 0.742 58.925 58.200 -0.029 0.000 0.957 133 S CB -0.684 62.567 63.200 0.085 0.000 0.784 133 S HN 0.374 nan 8.310 nan 0.000 0.499 134 L N 1.645 122.651 121.223 -0.361 0.000 2.072 134 L HA 0.281 4.630 4.340 0.015 0.000 0.205 134 L C 2.103 178.823 176.870 -0.251 0.000 1.079 134 L CA 1.246 55.746 54.840 -0.566 0.000 0.752 134 L CB -0.689 40.895 42.059 -0.793 0.000 0.906 134 L HN 0.289 nan 8.230 nan 0.000 0.436 135 I N -0.113 120.365 120.570 -0.153 0.000 2.194 135 I HA -0.359 3.820 4.170 0.015 0.000 0.246 135 I C 2.588 178.662 176.117 -0.072 0.000 1.093 135 I CA 1.818 63.066 61.300 -0.085 0.000 1.355 135 I CB -0.419 37.550 38.000 -0.052 0.000 1.046 135 I HN 0.334 nan 8.210 nan 0.000 0.413 136 K N 1.307 121.666 120.400 -0.069 0.000 2.057 136 K HA -0.169 4.160 4.320 0.015 0.000 0.207 136 K C 2.178 178.752 176.600 -0.042 0.000 1.049 136 K CA 1.371 57.631 56.287 -0.044 0.000 0.931 136 K CB -0.087 32.395 32.500 -0.030 0.000 0.714 136 K HN 0.257 nan 8.250 nan 0.000 0.440 137 L N 0.582 121.767 121.223 -0.062 0.000 2.083 137 L HA -0.177 4.172 4.340 0.015 0.000 0.209 137 L C 2.348 179.196 176.870 -0.037 0.000 1.083 137 L CA 0.826 55.640 54.840 -0.043 0.000 0.752 137 L CB -0.297 41.728 42.059 -0.056 0.000 0.899 137 L HN 0.057 nan 8.230 nan 0.000 0.433 138 V N -0.366 119.515 119.914 -0.056 0.000 2.379 138 V HA -0.237 3.892 4.120 0.015 0.000 0.245 138 V C 2.426 178.504 176.094 -0.027 0.000 1.044 138 V CA 1.532 63.810 62.300 -0.037 0.000 1.036 138 V CB -0.495 31.302 31.823 -0.044 0.000 0.664 138 V HN 0.389 nan 8.190 nan 0.000 0.453 139 K N -0.054 120.328 120.400 -0.030 0.000 2.103 139 K HA -0.223 4.106 4.320 0.015 0.000 0.207 139 K C 1.904 178.495 176.600 -0.015 0.000 1.048 139 K CA 1.796 58.070 56.287 -0.023 0.000 0.930 139 K CB -0.326 32.159 32.500 -0.024 0.000 0.716 139 K HN 0.458 nan 8.250 nan 0.000 0.444 140 D N 0.706 121.098 120.400 -0.014 0.000 2.092 140 D HA -0.168 4.481 4.640 0.015 0.000 0.193 140 D C 1.767 178.066 176.300 -0.003 0.000 0.994 140 D CA 1.192 55.188 54.000 -0.006 0.000 0.828 140 D CB -0.070 40.728 40.800 -0.003 0.000 0.963 140 D HN 0.127 nan 8.370 nan 0.000 0.450 141 K N 0.257 120.656 120.400 -0.002 0.000 2.063 141 K HA -0.099 4.230 4.320 0.015 0.000 0.208 141 K C 2.256 178.857 176.600 0.002 0.000 1.048 141 K CA 0.766 57.056 56.287 0.004 0.000 0.928 141 K CB -0.123 32.382 32.500 0.008 0.000 0.713 141 K HN 0.111 nan 8.250 nan 0.000 0.442 142 I N 1.074 121.642 120.570 -0.003 0.000 2.252 142 I HA -0.268 3.911 4.170 0.015 0.000 0.245 142 I C 2.456 178.571 176.117 -0.004 0.000 1.102 142 I CA 1.164 62.461 61.300 -0.005 0.000 1.385 142 I CB -0.258 37.734 38.000 -0.012 0.000 1.064 142 I HN 0.225 nan 8.210 nan 0.000 0.414 143 R N 1.900 122.397 120.500 -0.005 0.000 2.148 143 R HA -0.170 4.179 4.340 0.015 0.000 0.227 143 R C 1.639 177.938 176.300 -0.002 0.000 1.103 143 R CA 1.689 57.786 56.100 -0.004 0.000 0.983 143 R CB -0.564 29.732 30.300 -0.005 0.000 0.874 143 R HN 0.565 nan 8.270 nan 0.000 0.451 144 E N 0.828 121.028 120.200 0.000 0.000 2.474 144 E HA 0.077 4.436 4.350 0.015 0.000 0.195 144 E C 0.079 176.681 176.600 0.004 0.000 1.039 144 E CA -0.617 55.785 56.400 0.002 0.000 0.881 144 E CB 0.099 29.801 29.700 0.004 0.000 0.970 144 E HN 0.205 nan 8.360 nan 0.000 0.486 145 R N 0.000 120.502 120.500 0.004 0.000 2.786 145 R HA 0.000 4.349 4.340 0.015 0.000 0.208 145 R CA 0.000 56.103 56.100 0.005 0.000 0.921 145 R CB 0.000 30.302 30.300 0.004 0.000 0.687 145 R HN 0.000 nan 8.270 nan 0.000 0.535