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 1o7k_1_C DATA FIRST_RESID 4 DATA SEQUENCE TFIRHIALLG FEKRFVPSQH YVYXFLVKWQ DLSEKVVYRR FTEIYEFHKT DATA SEQUENCE LKEXFPIEAG AINPENRIIP HLPAPKWFDG QRAAENRQGT LTEYCSTLXS DATA SEQUENCE LPTKISRCPH LLDFFKVRPD 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 175.010 174.700 0.517 0.000 1.109 4 T CA 0.000 62.264 62.100 0.274 0.000 1.349 4 T CB 0.000 68.968 68.868 0.166 0.000 0.612 5 F N 0.215 120.388 119.950 0.372 0.000 2.878 5 F HA 0.733 5.259 4.527 -0.001 0.000 0.322 5 F C -2.436 173.416 175.800 0.088 0.000 1.154 5 F CA -1.651 56.501 58.000 0.253 0.000 0.896 5 F CB 0.644 39.713 39.000 0.115 0.000 1.313 5 F HN 0.470 nan 8.300 nan 0.000 0.451 6 I N 3.029 123.596 120.570 -0.006 0.000 2.304 6 I HA 0.427 4.599 4.170 0.003 0.000 0.291 6 I C 0.953 177.038 176.117 -0.054 0.000 1.018 6 I CA -0.627 60.451 61.300 -0.369 0.000 1.260 6 I CB 1.658 39.276 38.000 -0.636 0.000 1.390 6 I HN 0.672 nan 8.210 nan 0.000 0.475 7 R N 2.683 123.128 120.500 -0.093 0.000 2.075 7 R HA 0.021 4.362 4.340 0.003 0.000 0.226 7 R C 0.107 176.436 176.300 0.047 0.000 1.114 7 R CA 0.849 56.972 56.100 0.040 0.000 0.972 7 R CB 0.045 30.356 30.300 0.018 0.000 0.869 7 R HN 0.557 nan 8.270 nan 0.000 0.437 8 H N -1.194 117.775 119.070 -0.169 0.000 3.038 8 H HA 0.437 4.995 4.556 0.004 0.000 0.362 8 H C -1.587 173.607 175.328 -0.223 0.000 1.167 8 H CA -0.578 55.376 56.048 -0.156 0.000 1.197 8 H CB 1.158 30.861 29.762 -0.098 0.000 1.840 8 H HN -0.114 nan 8.280 nan 0.000 0.540 9 I N 3.330 123.403 120.570 -0.829 0.000 2.465 9 I HA 0.656 4.828 4.170 0.003 0.000 0.291 9 I C -0.576 175.148 176.117 -0.655 0.000 1.014 9 I CA -0.842 60.074 61.300 -0.640 0.000 1.093 9 I CB 1.853 39.504 38.000 -0.582 0.000 1.267 9 I HN 0.701 nan 8.210 nan 0.000 0.431 10 A N 6.372 129.018 122.820 -0.289 0.000 2.343 10 A HA 0.697 5.019 4.320 0.003 0.000 0.316 10 A C -1.081 176.469 177.584 -0.056 0.000 1.104 10 A CA -0.541 51.429 52.037 -0.111 0.000 0.768 10 A CB 1.338 20.353 19.000 0.025 0.000 1.213 10 A HN 0.633 nan 8.150 nan 0.000 0.456 11 L N 2.914 124.099 121.223 -0.063 0.000 2.313 11 L HA 0.390 4.731 4.340 0.003 0.000 0.282 11 L C 0.114 176.911 176.870 -0.122 0.000 1.092 11 L CA -0.031 54.702 54.840 -0.178 0.000 0.831 11 L CB 0.760 42.726 42.059 -0.154 0.000 1.159 11 L HN 0.669 nan 8.230 nan 0.000 0.442 12 L N 4.588 125.716 121.223 -0.158 0.000 2.556 12 L HA 0.592 4.934 4.340 0.003 0.000 0.226 12 L C 0.955 177.765 176.870 -0.100 0.000 1.089 12 L CA 0.888 55.667 54.840 -0.102 0.000 0.864 12 L CB -0.421 41.578 42.059 -0.100 0.000 1.067 12 L HN 0.918 nan 8.230 nan 0.000 0.477 13 G N -1.104 107.639 108.800 -0.096 0.000 2.302 13 G HA2 0.125 4.087 3.960 0.003 0.000 0.276 13 G HA3 0.125 4.087 3.960 0.003 0.000 0.276 13 G C -1.386 173.499 174.900 -0.025 0.000 1.316 13 G CA -0.322 44.716 45.100 -0.103 0.000 0.988 13 G HN 0.042 nan 8.290 nan 0.000 0.479 14 F N -0.926 118.949 119.950 -0.125 0.000 2.613 14 F HA 0.961 5.490 4.527 0.003 0.000 0.314 14 F C -0.544 175.200 175.800 -0.094 0.000 1.075 14 F CA -1.196 56.655 58.000 -0.248 0.000 0.945 14 F CB 1.934 40.581 39.000 -0.589 0.000 1.310 14 F HN 0.698 nan 8.300 nan 0.000 0.467 15 E N 0.583 120.933 120.200 0.250 0.000 2.408 15 E HA 0.320 4.672 4.350 0.003 0.000 0.275 15 E C -1.593 175.055 176.600 0.079 0.000 0.935 15 E CA -1.303 55.198 56.400 0.169 0.000 0.775 15 E CB 2.703 32.441 29.700 0.064 0.000 1.277 15 E HN 0.555 nan 8.360 nan 0.000 0.455 16 K N 2.022 122.343 120.400 -0.132 0.000 2.297 16 K HA 0.305 4.627 4.320 0.003 0.000 0.286 16 K C -0.235 175.847 176.600 -0.864 0.000 1.053 16 K CA -0.439 55.481 56.287 -0.613 0.000 0.940 16 K CB 0.689 32.780 32.500 -0.681 0.000 1.019 16 K HN 0.116 nan 8.250 nan 0.000 0.475 17 R N 1.784 121.677 120.500 -1.012 0.000 2.758 17 R HA 0.378 4.720 4.340 0.003 0.000 0.265 17 R C 0.133 175.716 176.300 -1.195 0.000 1.016 17 R CA -0.506 55.003 56.100 -0.985 0.000 1.040 17 R CB 0.586 30.469 30.300 -0.694 0.000 1.152 17 R HN 0.618 nan 8.270 nan 0.000 0.503 18 F N -0.568 119.214 119.950 -0.279 0.000 2.817 18 F HA 0.268 4.797 4.527 0.003 0.000 0.319 18 F C -0.185 175.573 175.800 -0.069 0.000 1.136 18 F CA -0.261 57.639 58.000 -0.166 0.000 1.177 18 F CB 1.178 40.105 39.000 -0.121 0.000 1.088 18 F HN -0.077 nan 8.300 nan 0.000 0.520 19 V N 1.876 121.838 119.914 0.081 0.000 2.488 19 V HA 0.236 4.358 4.120 0.003 0.000 0.293 19 V C -1.558 174.656 176.094 0.199 0.000 1.027 19 V CA -1.052 61.321 62.300 0.121 0.000 0.862 19 V CB 1.877 33.749 31.823 0.082 0.000 1.008 19 V HN -0.068 nan 8.190 nan 0.000 0.428 20 P HA 0.034 nan 4.420 nan 0.000 0.233 20 P C 0.384 177.753 177.300 0.115 0.000 1.167 20 P CA 0.812 63.976 63.100 0.107 0.000 0.770 20 P CB 0.552 32.298 31.700 0.077 0.000 0.837 21 S N -1.632 114.162 115.700 0.157 0.000 2.724 21 S HA 0.224 4.696 4.470 0.003 0.000 0.278 21 S C -0.934 173.740 174.600 0.125 0.000 1.190 21 S CA -1.069 57.216 58.200 0.142 0.000 0.860 21 S CB 0.677 63.941 63.200 0.107 0.000 1.206 21 S HN 0.152 nan 8.310 nan 0.000 0.507 22 Q N 1.684 121.548 119.800 0.107 0.000 2.244 22 Q HA 0.345 4.687 4.340 0.003 0.000 0.278 22 Q C -0.097 175.837 176.000 -0.110 0.000 1.093 22 Q CA 0.188 55.961 55.803 -0.050 0.000 0.916 22 Q CB -0.328 28.427 28.738 0.028 0.000 1.159 22 Q HN 0.861 nan 8.270 nan 0.000 0.384 23 H N 1.210 120.098 119.070 -0.305 0.000 2.960 23 H HA 0.340 4.897 4.556 0.003 0.000 0.323 23 H C -1.545 173.506 175.328 -0.461 0.000 1.326 23 H CA -1.076 54.801 56.048 -0.285 0.000 1.124 23 H CB 0.594 30.301 29.762 -0.092 0.000 1.853 23 H HN 0.622 nan 8.280 nan 0.000 0.536 24 Y N 0.049 120.367 120.300 0.030 0.000 2.352 24 Y HA 0.483 5.035 4.550 0.003 0.000 0.326 24 Y C 0.160 176.085 175.900 0.041 0.000 1.166 24 Y CA -0.702 57.333 58.100 -0.108 0.000 1.182 24 Y CB 2.148 40.425 38.460 -0.305 0.000 1.216 24 Y HN 0.286 nan 8.280 nan 0.000 0.474 25 V N 3.262 123.233 119.914 0.096 0.000 2.735 25 V HA 0.369 4.491 4.120 0.003 0.000 0.310 25 V C -0.968 175.088 176.094 -0.063 0.000 1.061 25 V CA -1.216 61.182 62.300 0.162 0.000 0.913 25 V CB 1.614 33.584 31.823 0.246 0.000 1.005 25 V HN 0.613 nan 8.190 nan 0.000 0.428 29 L N 4.990 126.233 121.223 0.034 0.000 2.283 29 L HA 0.712 5.054 4.340 0.003 0.000 0.287 29 L C -0.907 175.941 176.870 -0.037 0.000 1.073 29 L CA -0.306 54.535 54.840 0.001 0.000 0.822 29 L CB 0.719 42.776 42.059 -0.004 0.000 1.186 29 L HN 0.366 nan 8.230 nan 0.000 0.436 30 V N 5.553 125.448 119.914 -0.032 0.000 2.370 30 V HA 0.377 4.499 4.120 0.003 0.000 0.279 30 V C 0.148 176.155 176.094 -0.144 0.000 1.029 30 V CA -0.790 61.404 62.300 -0.178 0.000 0.870 30 V CB 1.153 32.881 31.823 -0.159 0.000 0.984 30 V HN 0.644 nan 8.190 nan 0.000 0.451 31 K N 4.347 124.610 120.400 -0.228 0.000 2.263 31 K HA 0.358 4.680 4.320 0.003 0.000 0.272 31 K C -1.062 175.389 176.600 -0.249 0.000 1.033 31 K CA -0.493 55.731 56.287 -0.104 0.000 0.884 31 K CB 0.827 33.320 32.500 -0.012 0.000 1.107 31 K HN 0.623 nan 8.250 nan 0.000 0.460 32 W N 1.693 122.942 121.300 -0.084 0.000 2.181 32 W HA 0.094 4.755 4.660 0.001 0.000 0.415 32 W C 1.587 177.948 176.519 -0.263 0.000 1.689 32 W CA -0.312 56.936 57.345 -0.162 0.000 1.859 32 W CB 0.335 29.717 29.460 -0.130 0.000 1.425 32 W HN 0.592 nan 8.180 nan 0.000 0.713 33 Q N 0.534 120.204 119.800 -0.217 0.000 2.170 33 Q HA -0.189 4.152 4.340 0.003 0.000 0.203 33 Q C 1.003 176.905 176.000 -0.163 0.000 0.976 33 Q CA 1.837 57.356 55.803 -0.474 0.000 0.858 33 Q CB -0.856 27.354 28.738 -0.880 0.000 0.907 33 Q HN 0.512 nan 8.270 nan 0.000 0.433 34 D N 1.147 121.509 120.400 -0.063 0.000 2.325 34 D HA -0.001 4.641 4.640 0.003 0.000 0.234 34 D C 0.342 176.646 176.300 0.006 0.000 1.122 34 D CA -0.150 53.837 54.000 -0.021 0.000 0.850 34 D CB -0.169 40.620 40.800 -0.018 0.000 0.921 34 D HN 0.386 nan 8.370 nan 0.000 0.513 35 L N -0.867 120.365 121.223 0.015 0.000 5.051 35 L HA -0.256 4.086 4.340 0.003 0.000 0.432 35 L C 0.514 177.415 176.870 0.052 0.000 1.055 35 L CA 0.685 55.541 54.840 0.026 0.000 1.095 35 L CB -2.741 39.325 42.059 0.012 0.000 1.957 35 L HN 0.263 nan 8.230 nan 0.000 0.727 36 S N 0.206 115.951 115.700 0.075 0.000 2.572 36 S HA 0.436 4.908 4.470 0.003 0.000 0.279 36 S C 0.087 174.780 174.600 0.155 0.000 1.341 36 S CA -0.295 57.958 58.200 0.088 0.000 1.043 36 S CB 1.795 65.030 63.200 0.059 0.000 0.887 36 S HN 0.290 nan 8.310 nan 0.000 0.516 37 E N 1.092 121.365 120.200 0.122 0.000 2.210 37 E HA 0.504 4.856 4.350 0.003 0.000 0.266 37 E C -1.220 175.458 176.600 0.130 0.000 0.883 37 E CA -0.842 55.635 56.400 0.128 0.000 0.761 37 E CB 1.715 31.459 29.700 0.073 0.000 1.156 37 E HN 0.521 nan 8.360 nan 0.000 0.412 38 K N 0.998 121.498 120.400 0.167 0.000 2.427 38 K HA 0.383 4.705 4.320 0.003 0.000 0.252 38 K C -1.176 175.484 176.600 0.099 0.000 0.931 38 K CA -0.634 55.737 56.287 0.139 0.000 0.793 38 K CB 2.318 34.931 32.500 0.188 0.000 1.211 38 K HN 0.155 nan 8.250 nan 0.000 0.426 39 V N 3.511 123.450 119.914 0.043 0.000 2.461 39 V HA 0.392 4.514 4.120 0.003 0.000 0.275 39 V C -0.112 175.923 176.094 -0.098 0.000 1.047 39 V CA -0.675 61.586 62.300 -0.065 0.000 0.955 39 V CB 1.016 32.739 31.823 -0.168 0.000 0.988 39 V HN 0.586 nan 8.190 nan 0.000 0.471 40 V N 3.010 122.868 119.914 -0.093 0.000 2.919 40 V HA 0.698 4.820 4.120 0.003 0.000 0.316 40 V C -1.398 174.624 176.094 -0.120 0.000 1.077 40 V CA -0.914 61.361 62.300 -0.041 0.000 0.977 40 V CB 1.993 33.863 31.823 0.077 0.000 1.039 40 V HN 0.639 nan 8.190 nan 0.000 0.441 41 Y N 2.482 122.881 120.300 0.165 0.000 2.338 41 Y HA 0.809 5.362 4.550 0.004 0.000 0.328 41 Y C 0.251 176.255 175.900 0.173 0.000 0.965 41 Y CA -0.709 57.501 58.100 0.184 0.000 1.208 41 Y CB 1.814 40.338 38.460 0.106 0.000 1.132 41 Y HN 0.527 nan 8.280 nan 0.000 0.469 42 R N 2.905 123.659 120.500 0.423 0.000 2.574 42 R HA 0.473 4.815 4.340 0.003 0.000 0.288 42 R C -0.618 175.962 176.300 0.467 0.000 1.004 42 R CA -1.090 55.213 56.100 0.338 0.000 0.895 42 R CB 2.207 32.650 30.300 0.238 0.000 1.191 42 R HN 0.757 nan 8.270 nan 0.000 0.444 43 R N 0.989 121.701 120.500 0.352 0.000 2.679 43 R HA 0.137 4.479 4.340 0.003 0.000 0.269 43 R C 1.114 177.651 176.300 0.395 0.000 1.076 43 R CA -0.279 56.050 56.100 0.381 0.000 1.160 43 R CB 0.411 30.809 30.300 0.162 0.000 1.054 43 R HN 0.498 nan 8.270 nan 0.000 0.507 44 F N 1.503 121.635 119.950 0.304 0.000 2.134 44 F HA -0.222 4.307 4.527 0.003 0.000 0.299 44 F C 2.063 177.959 175.800 0.160 0.000 1.097 44 F CA 1.947 60.046 58.000 0.164 0.000 1.264 44 F CB -0.108 38.924 39.000 0.052 0.000 1.001 44 F HN 0.518 nan 8.300 nan 0.000 0.479 45 T N 0.161 114.873 114.554 0.265 0.000 2.665 45 T HA -0.253 4.098 4.350 0.003 0.000 0.268 45 T C 1.741 176.520 174.700 0.133 0.000 1.035 45 T CA 2.038 64.245 62.100 0.179 0.000 1.151 45 T CB -0.338 68.622 68.868 0.153 0.000 0.862 45 T HN 0.408 nan 8.240 nan 0.000 0.438 46 E N 0.279 120.566 120.200 0.144 0.000 2.077 46 E HA -0.065 4.287 4.350 0.003 0.000 0.193 46 E C 2.193 178.892 176.600 0.164 0.000 0.989 46 E CA 0.976 57.489 56.400 0.189 0.000 0.800 46 E CB -0.258 29.583 29.700 0.234 0.000 0.746 46 E HN 0.495 nan 8.360 nan 0.000 0.452 47 I N 0.165 120.789 120.570 0.089 0.000 2.226 47 I HA -0.283 3.889 4.170 0.003 0.000 0.245 47 I C 2.332 178.339 176.117 -0.184 0.000 1.100 47 I CA 1.068 62.297 61.300 -0.120 0.000 1.374 47 I CB -0.230 37.667 38.000 -0.172 0.000 1.057 47 I HN 0.133 nan 8.210 nan 0.000 0.413 48 Y N 1.801 121.888 120.300 -0.356 0.000 2.200 48 Y HA -0.220 4.332 4.550 0.003 0.000 0.290 48 Y C 2.552 178.420 175.900 -0.053 0.000 1.137 48 Y CA 1.520 59.463 58.100 -0.262 0.000 1.163 48 Y CB -0.013 38.299 38.460 -0.247 0.000 0.988 48 Y HN 0.092 nan 8.280 nan 0.000 0.518 49 E N -0.289 119.930 120.200 0.031 0.000 2.077 49 E HA -0.234 4.118 4.350 0.003 0.000 0.193 49 E C 2.105 178.674 176.600 -0.052 0.000 0.989 49 E CA 1.312 57.714 56.400 0.003 0.000 0.800 49 E CB -0.896 28.854 29.700 0.084 0.000 0.746 49 E HN 0.587 nan 8.360 nan 0.000 0.452 50 F N 1.422 121.216 119.950 -0.260 0.000 2.126 50 F HA -0.265 4.263 4.527 0.003 0.000 0.299 50 F C 2.437 178.151 175.800 -0.143 0.000 1.096 50 F CA 2.245 60.024 58.000 -0.369 0.000 1.255 50 F CB -0.496 37.771 39.000 -1.222 0.000 0.997 50 F HN 0.141 nan 8.300 nan 0.000 0.479 51 H N 0.013 118.782 119.070 -0.502 0.000 2.326 51 H HA -0.044 4.514 4.556 0.003 0.000 0.301 51 H C 2.264 177.331 175.328 -0.435 0.000 1.081 51 H CA 2.153 57.907 56.048 -0.490 0.000 1.334 51 H CB -0.239 29.299 29.762 -0.372 0.000 1.385 51 H HN 0.251 nan 8.280 nan 0.000 0.504 52 K N -0.589 119.526 120.400 -0.475 0.000 2.032 52 K HA -0.135 4.186 4.320 0.003 0.000 0.209 52 K C 2.219 178.602 176.600 -0.362 0.000 1.048 52 K CA 2.004 58.044 56.287 -0.412 0.000 0.927 52 K CB -0.163 32.166 32.500 -0.286 0.000 0.712 52 K HN 0.319 nan 8.250 nan 0.000 0.441 53 T N 1.804 116.161 114.554 -0.330 0.000 2.746 53 T HA -0.134 4.217 4.350 0.003 0.000 0.267 53 T C 1.760 176.156 174.700 -0.508 0.000 1.039 53 T CA 1.009 62.885 62.100 -0.372 0.000 1.142 53 T CB -0.204 68.469 68.868 -0.323 0.000 0.866 53 T HN 0.094 nan 8.240 nan 0.000 0.444 54 L N 1.045 121.950 121.223 -0.531 0.000 2.012 54 L HA -0.089 4.253 4.340 0.003 0.000 0.210 54 L C 2.318 179.051 176.870 -0.228 0.000 1.073 54 L CA 1.844 56.458 54.840 -0.377 0.000 0.748 54 L CB -0.359 41.434 42.059 -0.443 0.000 0.891 54 L HN 0.101 nan 8.230 nan 0.000 0.431 55 K N -0.473 119.723 120.400 -0.340 0.000 2.032 55 K HA -0.150 4.172 4.320 0.003 0.000 0.209 55 K C 0.806 177.287 176.600 -0.198 0.000 1.048 55 K CA 1.300 57.432 56.287 -0.258 0.000 0.927 55 K CB -0.184 32.109 32.500 -0.345 0.000 0.712 55 K HN 0.498 nan 8.250 nan 0.000 0.441 59 P HA -0.157 nan 4.420 nan 0.000 0.215 59 P C 1.837 179.139 177.300 0.003 0.000 1.157 59 P CA 1.638 64.725 63.100 -0.020 0.000 0.874 59 P CB 0.583 32.260 31.700 -0.039 0.000 0.790 60 I N -0.355 120.230 120.570 0.025 0.000 2.099 60 I HA -0.262 3.910 4.170 0.003 0.000 0.239 60 I C 2.135 178.256 176.117 0.005 0.000 1.066 60 I CA 1.767 63.076 61.300 0.016 0.000 1.324 60 I CB -0.800 37.215 38.000 0.024 0.000 1.037 60 I HN -0.101 nan 8.210 nan 0.000 0.401 61 E N 0.699 120.909 120.200 0.016 0.000 2.338 61 E HA -0.098 4.254 4.350 0.003 0.000 0.197 61 E C 1.965 178.539 176.600 -0.043 0.000 1.007 61 E CA 0.980 57.362 56.400 -0.029 0.000 0.849 61 E CB -0.179 29.472 29.700 -0.082 0.000 0.774 61 E HN 0.496 nan 8.360 nan 0.000 0.506 62 A N -0.169 122.634 122.820 -0.028 0.000 2.169 62 A HA 0.316 4.638 4.320 0.003 0.000 0.212 62 A C 1.787 179.335 177.584 -0.061 0.000 1.153 62 A CA 0.795 52.791 52.037 -0.068 0.000 0.756 62 A CB -0.322 18.630 19.000 -0.080 0.000 0.813 62 A HN 0.296 nan 8.150 nan 0.000 0.471 63 G N -2.150 106.630 108.800 -0.034 0.000 2.132 63 G HA2 -0.023 3.939 3.960 0.003 0.000 0.234 63 G HA3 -0.023 3.939 3.960 0.003 0.000 0.234 63 G C 0.977 175.870 174.900 -0.011 0.000 0.989 63 G CA 0.785 45.875 45.100 -0.017 0.000 0.676 63 G HN 1.326 nan 8.290 nan 0.000 0.522 64 A N -0.414 122.395 122.820 -0.018 0.000 2.016 64 A HA 0.419 4.741 4.320 0.003 0.000 0.217 64 A C 2.271 179.848 177.584 -0.011 0.000 1.162 64 A CA 1.804 53.830 52.037 -0.018 0.000 0.662 64 A CB -0.163 18.819 19.000 -0.030 0.000 0.812 64 A HN 0.479 nan 8.150 nan 0.000 0.450 65 I N -0.710 119.854 120.570 -0.009 0.000 2.364 65 I HA 0.037 4.209 4.170 0.003 0.000 0.241 65 I C 0.432 176.547 176.117 -0.002 0.000 1.082 65 I CA 0.897 62.193 61.300 -0.007 0.000 1.401 65 I CB -1.241 36.756 38.000 -0.006 0.000 1.126 65 I HN 0.313 nan 8.210 nan 0.000 0.429 66 N N 1.356 120.055 118.700 -0.001 0.000 2.540 66 N HA 0.259 5.001 4.740 0.003 0.000 0.275 66 N C -2.203 173.310 175.510 0.006 0.000 1.053 66 N CA -2.013 51.039 53.050 0.002 0.000 0.876 66 N CB 2.203 40.690 38.487 0.001 0.000 1.284 66 N HN -0.236 nan 8.380 nan 0.000 0.518 67 P HA -0.142 nan 4.420 nan 0.000 0.217 67 P C 0.542 177.857 177.300 0.025 0.000 1.148 67 P CA 1.259 64.372 63.100 0.022 0.000 0.834 67 P CB 0.458 32.175 31.700 0.029 0.000 0.783 68 E N -1.293 118.918 120.200 0.018 0.000 2.347 68 E HA -0.062 4.290 4.350 0.003 0.000 0.196 68 E C 1.057 177.664 176.600 0.012 0.000 1.008 68 E CA 0.641 57.051 56.400 0.018 0.000 0.852 68 E CB -0.831 28.877 29.700 0.012 0.000 0.783 68 E HN 0.340 nan 8.360 nan 0.000 0.505 69 N N 0.870 119.573 118.700 0.005 0.000 2.398 69 N HA -0.022 4.720 4.740 0.003 0.000 0.188 69 N C 0.453 175.957 175.510 -0.010 0.000 1.122 69 N CA 0.052 53.099 53.050 -0.004 0.000 0.866 69 N CB 0.018 38.502 38.487 -0.006 0.000 0.970 69 N HN 0.068 nan 8.380 nan 0.000 0.462 70 R N 1.321 121.818 120.500 -0.005 0.000 2.537 70 R HA 0.083 4.424 4.340 0.003 0.000 0.280 70 R C 0.963 177.248 176.300 -0.025 0.000 1.058 70 R CA 0.301 56.388 56.100 -0.023 0.000 1.057 70 R CB 0.292 30.578 30.300 -0.023 0.000 0.973 70 R HN 0.241 nan 8.270 nan 0.000 0.438 71 I N 1.325 121.864 120.570 -0.052 0.000 4.526 71 I HA 0.247 4.419 4.170 0.003 0.000 0.330 71 I C 0.027 176.098 176.117 -0.077 0.000 1.323 71 I CA -0.519 60.748 61.300 -0.054 0.000 1.218 71 I CB 0.413 38.375 38.000 -0.063 0.000 1.233 71 I HN 0.373 nan 8.210 nan 0.000 0.430 72 I N 5.551 126.060 120.570 -0.101 0.000 2.618 72 I HA 0.163 4.335 4.170 0.003 0.000 0.284 72 I C -1.827 174.238 176.117 -0.086 0.000 1.146 72 I CA -1.394 59.842 61.300 -0.107 0.000 1.425 72 I CB 0.444 38.374 38.000 -0.117 0.000 1.383 72 I HN -0.007 nan 8.210 nan 0.000 0.562 73 P HA 0.045 nan 4.420 nan 0.000 0.272 73 P C -0.784 176.639 177.300 0.205 0.000 1.230 73 P CA 0.036 63.169 63.100 0.055 0.000 0.788 73 P CB 0.446 32.115 31.700 -0.051 0.000 0.949 74 H N 0.731 119.943 119.070 0.236 0.000 2.525 74 H HA 0.394 4.952 4.556 0.003 0.000 0.339 74 H C -0.379 175.069 175.328 0.201 0.000 1.109 74 H CA -0.234 55.950 56.048 0.228 0.000 1.352 74 H CB 1.318 31.163 29.762 0.139 0.000 1.461 74 H HN 0.243 nan 8.280 nan 0.000 0.533 75 L N 5.155 126.481 121.223 0.172 0.000 2.482 75 L HA 0.348 4.690 4.340 0.003 0.000 0.269 75 L C -2.579 174.437 176.870 0.243 0.000 0.967 75 L CA -1.732 53.119 54.840 0.019 0.000 0.851 75 L CB 1.634 43.302 42.059 -0.651 0.000 1.242 75 L HN 0.395 nan 8.230 nan 0.000 0.404 76 P HA 0.356 nan 4.420 nan 0.000 0.268 76 P C -0.661 176.924 177.300 0.476 0.000 1.205 76 P CA -0.264 63.030 63.100 0.324 0.000 0.771 76 P CB 0.675 32.447 31.700 0.120 0.000 0.858 77 A N 5.467 128.534 122.820 0.412 0.000 2.448 77 A HA 0.184 4.506 4.320 0.003 0.000 0.239 77 A C -1.151 176.475 177.584 0.070 0.000 1.080 77 A CA -0.672 51.333 52.037 -0.053 0.000 0.779 77 A CB -1.003 17.989 19.000 -0.013 0.000 1.026 77 A HN 0.430 nan 8.150 nan 0.000 0.499 78 P HA -0.252 nan 4.420 nan 0.000 0.216 78 P C 1.251 178.546 177.300 -0.008 0.000 1.154 78 P CA 2.239 65.415 63.100 0.128 0.000 0.865 78 P CB -0.039 31.698 31.700 0.062 0.000 0.789 79 K N -1.340 118.940 120.400 -0.200 0.000 2.281 79 K HA -0.169 4.153 4.320 0.003 0.000 0.203 79 K C 1.536 177.867 176.600 -0.448 0.000 1.046 79 K CA 1.429 57.505 56.287 -0.351 0.000 0.938 79 K CB -1.229 30.961 32.500 -0.516 0.000 0.737 79 K HN 0.228 nan 8.250 nan 0.000 0.458 80 W N 0.477 121.602 121.300 -0.291 0.000 2.937 80 W HA 0.180 4.842 4.660 0.003 0.000 0.245 80 W C -0.238 175.887 176.519 -0.656 0.000 1.306 80 W CA -0.486 56.555 57.345 -0.506 0.000 1.470 80 W CB 0.089 29.150 29.460 -0.666 0.000 1.132 80 W HN -0.127 nan 8.180 nan 0.000 0.675 81 F N 1.970 121.919 119.950 -0.003 0.000 2.382 81 F HA 0.250 4.779 4.527 0.003 0.000 0.361 81 F C -0.063 175.685 175.800 -0.087 0.000 1.109 81 F CA -1.178 56.771 58.000 -0.084 0.000 1.031 81 F CB 0.599 39.452 39.000 -0.245 0.000 1.234 81 F HN -0.207 nan 8.300 nan 0.000 0.445 82 D N 0.649 121.104 120.400 0.093 0.000 2.752 82 D HA 0.796 5.438 4.640 0.003 0.000 0.313 82 D C 0.129 176.455 176.300 0.044 0.000 1.225 82 D CA -0.615 53.415 54.000 0.049 0.000 0.976 82 D CB 1.187 41.994 40.800 0.012 0.000 1.443 82 D HN 0.795 nan 8.370 nan 0.000 0.515 83 G N -0.855 107.964 108.800 0.031 0.000 2.685 83 G HA2 -0.176 3.786 3.960 0.003 0.000 0.387 83 G HA3 -0.176 3.786 3.960 0.003 0.000 0.387 83 G C 0.236 175.153 174.900 0.028 0.000 1.324 83 G CA 0.179 45.296 45.100 0.029 0.000 0.878 83 G HN 0.564 nan 8.290 nan 0.000 0.527 84 Q N -0.404 119.413 119.800 0.027 0.000 2.291 84 Q HA 0.071 4.412 4.340 0.003 0.000 0.205 84 Q C 2.342 178.347 176.000 0.008 0.000 0.970 84 Q CA 1.567 57.388 55.803 0.029 0.000 0.876 84 Q CB 0.054 28.812 28.738 0.033 0.000 0.935 84 Q HN 0.507 nan 8.270 nan 0.000 0.455 85 R N -0.560 119.939 120.500 -0.001 0.000 2.552 85 R HA 0.331 4.673 4.340 0.003 0.000 0.314 85 R C 1.273 177.533 176.300 -0.067 0.000 1.041 85 R CA 0.237 56.322 56.100 -0.025 0.000 1.076 85 R CB 0.409 30.715 30.300 0.011 0.000 1.290 85 R HN 0.147 nan 8.270 nan 0.000 0.563 86 A N 1.197 123.970 122.820 -0.078 0.000 1.917 86 A HA -0.214 4.108 4.320 0.003 0.000 0.219 86 A C 2.281 179.686 177.584 -0.298 0.000 1.182 86 A CA 2.071 54.050 52.037 -0.097 0.000 0.633 86 A CB -0.416 18.557 19.000 -0.046 0.000 0.819 86 A HN 0.411 nan 8.150 nan 0.000 0.448 87 A N -0.366 122.145 122.820 -0.516 0.000 1.873 87 A HA -0.108 4.214 4.320 0.003 0.000 0.215 87 A C 1.884 179.083 177.584 -0.643 0.000 1.186 87 A CA 1.825 53.291 52.037 -0.952 0.000 0.616 87 A CB -0.545 17.107 19.000 -2.248 0.000 0.823 87 A HN 0.539 nan 8.150 nan 0.000 0.442 88 E N 0.625 120.629 120.200 -0.327 0.000 2.038 88 E HA -0.185 4.167 4.350 0.003 0.000 0.195 88 E C 1.874 178.466 176.600 -0.014 0.000 1.000 88 E CA 1.538 57.973 56.400 0.058 0.000 0.803 88 E CB -0.250 29.505 29.700 0.091 0.000 0.750 88 E HN 0.561 nan 8.360 nan 0.000 0.448 89 N N 0.499 119.158 118.700 -0.068 0.000 2.149 89 N HA -0.154 4.588 4.740 0.003 0.000 0.188 89 N C 1.620 177.003 175.510 -0.212 0.000 1.019 89 N CA 1.106 54.141 53.050 -0.024 0.000 0.857 89 N CB -0.146 38.412 38.487 0.118 0.000 0.997 89 N HN 0.155 nan 8.380 nan 0.000 0.426 90 R N 0.582 120.751 120.500 -0.551 0.000 2.093 90 R HA 0.009 4.351 4.340 0.003 0.000 0.224 90 R C 2.149 178.202 176.300 -0.411 0.000 1.101 90 R CA 0.538 56.106 56.100 -0.886 0.000 0.979 90 R CB -0.236 29.354 30.300 -1.185 0.000 0.877 90 R HN 0.336 nan 8.270 nan 0.000 0.441 91 Q N 0.203 119.911 119.800 -0.154 0.000 2.118 91 Q HA -0.213 4.128 4.340 0.003 0.000 0.211 91 Q C 1.973 177.982 176.000 0.015 0.000 0.998 91 Q CA 2.135 57.969 55.803 0.052 0.000 0.872 91 Q CB -0.302 28.597 28.738 0.268 0.000 0.925 91 Q HN 0.483 nan 8.270 nan 0.000 0.414 92 G N -1.275 107.535 108.800 0.016 0.000 2.394 92 G HA2 -0.189 3.773 3.960 0.003 0.000 0.215 92 G HA3 -0.189 3.773 3.960 0.003 0.000 0.215 92 G C 1.327 176.264 174.900 0.061 0.000 1.165 92 G CA 1.061 46.187 45.100 0.045 0.000 0.784 92 G HN 0.359 nan 8.290 nan 0.000 0.535 93 T N 1.428 116.015 114.554 0.055 0.000 2.759 93 T HA -0.064 4.288 4.350 0.003 0.000 0.269 93 T C 2.386 177.171 174.700 0.141 0.000 1.042 93 T CA 0.928 63.096 62.100 0.114 0.000 1.140 93 T CB -0.174 68.775 68.868 0.136 0.000 0.864 93 T HN 0.144 nan 8.240 nan 0.000 0.455 94 L N 0.425 121.699 121.223 0.085 0.000 2.156 94 L HA -0.051 4.290 4.340 0.003 0.000 0.208 94 L C 2.901 179.897 176.870 0.208 0.000 1.095 94 L CA 0.954 55.888 54.840 0.158 0.000 0.770 94 L CB -0.851 41.246 42.059 0.062 0.000 0.914 94 L HN 0.238 nan 8.230 nan 0.000 0.439 95 T N -0.845 113.785 114.554 0.126 0.000 2.684 95 T HA -0.184 4.168 4.350 0.003 0.000 0.267 95 T C 1.829 176.605 174.700 0.126 0.000 1.036 95 T CA 1.252 63.417 62.100 0.108 0.000 1.148 95 T CB -0.098 68.812 68.868 0.069 0.000 0.863 95 T HN 0.247 nan 8.240 nan 0.000 0.436 96 E N 0.218 120.499 120.200 0.136 0.000 2.051 96 E HA -0.092 4.260 4.350 0.003 0.000 0.192 96 E C 1.904 178.599 176.600 0.157 0.000 0.991 96 E CA 1.029 57.506 56.400 0.128 0.000 0.799 96 E CB -0.479 29.297 29.700 0.127 0.000 0.748 96 E HN 0.650 nan 8.360 nan 0.000 0.449 97 Y N 0.801 121.160 120.300 0.099 0.000 2.128 97 Y HA -0.289 4.263 4.550 0.004 0.000 0.284 97 Y C 2.561 178.527 175.900 0.110 0.000 1.154 97 Y CA 1.703 59.869 58.100 0.111 0.000 1.149 97 Y CB -0.507 38.026 38.460 0.123 0.000 0.976 97 Y HN 0.044 nan 8.280 nan 0.000 0.505 98 C N 0.066 119.489 119.300 0.205 0.000 2.429 98 C HA -0.174 4.288 4.460 0.003 0.000 0.277 98 C C 3.130 178.097 174.990 -0.038 0.000 1.262 98 C CA 1.598 60.669 59.018 0.087 0.000 1.733 98 C CB -1.502 26.343 27.740 0.176 0.000 2.010 98 C HN 0.817 nan 8.230 nan 0.000 0.483 99 S N 0.096 115.795 115.700 -0.002 0.000 2.368 99 S HA -0.169 4.303 4.470 0.003 0.000 0.224 99 S C 1.605 176.183 174.600 -0.037 0.000 1.029 99 S CA 2.145 60.339 58.200 -0.010 0.000 0.988 99 S CB -1.037 62.181 63.200 0.029 0.000 0.838 99 S HN 0.603 nan 8.310 nan 0.000 0.462 100 T N 2.523 117.046 114.554 -0.052 0.000 2.746 100 T HA 0.090 4.442 4.350 0.003 0.000 0.267 100 T C 0.914 175.534 174.700 -0.134 0.000 1.039 100 T CA 0.857 62.910 62.100 -0.079 0.000 1.142 100 T CB -0.637 68.185 68.868 -0.076 0.000 0.866 100 T HN 0.289 nan 8.240 nan 0.000 0.444 104 L N 2.609 123.782 121.223 -0.082 0.000 2.476 104 L HA 0.434 4.776 4.340 0.003 0.000 0.264 104 L C -2.013 174.795 176.870 -0.104 0.000 1.224 104 L CA -1.847 52.932 54.840 -0.101 0.000 0.821 104 L CB -0.437 41.542 42.059 -0.134 0.000 1.101 104 L HN 0.094 nan 8.230 nan 0.000 0.488 105 P HA -0.045 nan 4.420 nan 0.000 0.270 105 P C 0.663 177.887 177.300 -0.127 0.000 1.221 105 P CA -0.042 62.991 63.100 -0.112 0.000 0.788 105 P CB 0.310 31.940 31.700 -0.116 0.000 0.904 106 T N -2.289 112.196 114.554 -0.114 0.000 3.035 106 T HA -0.107 4.245 4.350 0.003 0.000 0.268 106 T C 1.576 176.216 174.700 -0.100 0.000 1.109 106 T CA 0.651 62.683 62.100 -0.114 0.000 1.119 106 T CB -0.437 68.350 68.868 -0.134 0.000 0.900 106 T HN 0.348 nan 8.240 nan 0.000 0.503 107 K N 0.866 121.196 120.400 -0.117 0.000 2.113 107 K HA -0.087 4.235 4.320 0.003 0.000 0.208 107 K C 1.822 178.291 176.600 -0.218 0.000 1.047 107 K CA 1.661 57.877 56.287 -0.118 0.000 0.928 107 K CB -0.191 32.227 32.500 -0.136 0.000 0.716 107 K HN 0.511 nan 8.250 nan 0.000 0.446 108 I N -0.577 119.785 120.570 -0.346 0.000 3.300 108 I HA -0.126 4.046 4.170 0.003 0.000 0.279 108 I C 2.090 178.131 176.117 -0.128 0.000 1.172 108 I CA 0.412 61.446 61.300 -0.445 0.000 1.431 108 I CB 0.214 37.829 38.000 -0.641 0.000 1.240 108 I HN 0.125 nan 8.210 nan 0.000 0.453 109 S N 1.209 116.845 115.700 -0.105 0.000 2.507 109 S HA -0.023 4.449 4.470 0.003 0.000 0.235 109 S C 1.655 176.265 174.600 0.018 0.000 0.988 109 S CA 0.636 58.815 58.200 -0.035 0.000 0.944 109 S CB -0.227 62.935 63.200 -0.063 0.000 0.762 109 S HN 0.400 nan 8.310 nan 0.000 0.526 110 R N 0.653 121.165 120.500 0.019 0.000 2.565 110 R HA 0.259 4.601 4.340 0.003 0.000 0.347 110 R C 0.281 176.662 176.300 0.135 0.000 1.010 110 R CA 0.068 56.214 56.100 0.077 0.000 1.126 110 R CB -0.018 30.283 30.300 0.001 0.000 1.331 110 R HN 0.616 nan 8.270 nan 0.000 0.552 111 C N -0.140 119.258 119.300 0.163 0.000 2.676 111 C HA 0.287 4.749 4.460 0.003 0.000 0.416 111 C C -1.005 174.147 174.990 0.269 0.000 1.299 111 C CA -1.621 57.543 59.018 0.244 0.000 2.048 111 C CB 1.400 29.372 27.740 0.387 0.000 2.713 111 C HN 0.103 nan 8.230 nan 0.000 0.624 112 P HA -0.180 nan 4.420 nan 0.000 0.217 112 P C 1.449 178.919 177.300 0.284 0.000 1.148 112 P CA 2.051 65.294 63.100 0.238 0.000 0.828 112 P CB -0.280 31.530 31.700 0.184 0.000 0.783 113 H N -0.625 118.574 119.070 0.214 0.000 2.352 113 H HA -0.107 4.451 4.556 0.003 0.000 0.299 113 H C 1.870 177.434 175.328 0.393 0.000 1.097 113 H CA 1.451 57.646 56.048 0.244 0.000 1.311 113 H CB -0.928 28.939 29.762 0.175 0.000 1.377 113 H HN 0.001 nan 8.280 nan 0.000 0.504 114 L N -0.503 120.956 121.223 0.393 0.000 2.023 114 L HA -0.097 4.245 4.340 0.003 0.000 0.205 114 L C 2.212 179.268 176.870 0.311 0.000 1.073 114 L CA 1.076 56.161 54.840 0.408 0.000 0.745 114 L CB -0.271 42.054 42.059 0.443 0.000 0.900 114 L HN 0.329 nan 8.230 nan 0.000 0.435 115 L N -0.322 121.085 121.223 0.307 0.000 1.990 115 L HA -0.301 4.041 4.340 0.003 0.000 0.213 115 L C 2.310 179.394 176.870 0.357 0.000 1.072 115 L CA 1.711 56.772 54.840 0.367 0.000 0.755 115 L CB -1.063 41.234 42.059 0.396 0.000 0.889 115 L HN 0.322 nan 8.230 nan 0.000 0.432 116 D N -0.181 120.364 120.400 0.242 0.000 2.116 116 D HA -0.249 4.393 4.640 0.003 0.000 0.193 116 D C 1.887 178.225 176.300 0.064 0.000 0.998 116 D CA 1.312 55.404 54.000 0.153 0.000 0.836 116 D CB -0.367 40.514 40.800 0.134 0.000 0.951 116 D HN 0.195 nan 8.370 nan 0.000 0.449 117 F N -0.180 119.651 119.950 -0.199 0.000 2.161 117 F HA -0.135 4.393 4.527 0.002 0.000 0.300 117 F C 1.690 177.153 175.800 -0.561 0.000 1.089 117 F CA 1.236 58.922 58.000 -0.523 0.000 1.282 117 F CB -0.256 38.087 39.000 -1.095 0.000 1.010 117 F HN -0.090 nan 8.300 nan 0.000 0.485 118 F N 0.002 119.856 119.950 -0.160 0.000 2.727 118 F HA 0.199 4.728 4.527 0.004 0.000 0.302 118 F C 0.968 176.819 175.800 0.085 0.000 1.097 118 F CA -0.273 57.614 58.000 -0.188 0.000 1.330 118 F CB -0.273 38.612 39.000 -0.193 0.000 1.084 118 F HN -0.377 nan 8.300 nan 0.000 0.578 119 K N 0.839 121.402 120.400 0.272 0.000 2.295 119 K HA 0.201 4.523 4.320 0.003 0.000 0.270 119 K C -0.011 176.637 176.600 0.081 0.000 1.011 119 K CA -0.314 56.115 56.287 0.237 0.000 0.953 119 K CB 1.086 33.649 32.500 0.106 0.000 0.956 119 K HN -0.225 nan 8.250 nan 0.000 0.477 120 V N 5.452 125.407 119.914 0.068 0.000 2.493 120 V HA -0.054 4.068 4.120 0.003 0.000 0.292 120 V C 0.806 176.905 176.094 0.008 0.000 1.016 120 V CA 0.358 62.683 62.300 0.042 0.000 1.097 120 V CB 0.035 31.879 31.823 0.035 0.000 0.947 120 V HN 0.682 nan 8.190 nan 0.000 0.479 121 R N 5.119 125.624 120.500 0.007 0.000 2.679 121 R HA 0.325 4.667 4.340 0.003 0.000 0.269 121 R C -2.208 174.096 176.300 0.007 0.000 1.076 121 R CA -1.429 54.669 56.100 -0.004 0.000 1.160 121 R CB -0.228 30.067 30.300 -0.008 0.000 1.054 121 R HN 0.479 nan 8.270 nan 0.000 0.507 122 P HA 0.064 nan 4.420 nan 0.000 0.271 122 P C -0.592 176.714 177.300 0.010 0.000 1.216 122 P CA -0.136 62.966 63.100 0.005 0.000 0.776 122 P CB 0.402 32.103 31.700 0.003 0.000 0.881 123 D N 0.000 120.406 120.400 0.010 0.000 6.856 123 D HA 0.000 4.642 4.640 0.003 0.000 0.175 123 D CA 0.000 54.006 54.000 0.011 0.000 0.868 123 D CB 0.000 40.805 40.800 0.008 0.000 0.688 123 D HN 0.000 nan 8.370 nan 0.000 0.683