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 3a6n_1_H DATA FIRST_RESID 29 DATA SEQUENCE SRKESYSIYV YKVLKQVHPD TGISSKAMGI MNSFVNDIFE RIAGEASRLA DATA SEQUENCE HYNKRSTITS REIQTAVRLL LPGELAKHAV SEGTKAVTKY TSA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.585 174.600 -0.026 0.000 1.055 29 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 29 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 30 R N 0.347 120.833 120.500 -0.024 0.000 4.005 30 R HA -0.115 4.226 4.340 0.001 0.000 0.382 30 R C -0.607 175.674 176.300 -0.031 0.000 0.241 30 R CA 0.878 56.963 56.100 -0.025 0.000 1.232 30 R CB -1.373 28.913 30.300 -0.025 0.000 1.072 30 R HN 0.640 nan 8.270 nan 0.000 0.528 31 K N 3.255 123.635 120.400 -0.032 0.000 2.334 31 K HA 0.226 4.546 4.320 0.001 0.000 0.265 31 K C -0.680 175.891 176.600 -0.049 0.000 1.039 31 K CA -0.165 56.099 56.287 -0.038 0.000 0.920 31 K CB 0.594 33.076 32.500 -0.029 0.000 1.160 31 K HN 0.415 nan 8.250 nan 0.000 0.451 32 E N 2.361 122.521 120.200 -0.068 0.000 2.227 32 E HA 0.383 4.733 4.350 0.001 0.000 0.282 32 E C -0.557 175.969 176.600 -0.123 0.000 1.015 32 E CA -0.784 55.563 56.400 -0.088 0.000 0.823 32 E CB 1.274 30.914 29.700 -0.100 0.000 1.081 32 E HN 0.508 nan 8.360 nan 0.000 0.396 33 S N 2.570 118.208 115.700 -0.104 0.000 2.806 33 S HA 0.296 4.767 4.470 0.001 0.000 0.315 33 S C -0.204 174.345 174.600 -0.085 0.000 1.127 33 S CA -0.780 57.366 58.200 -0.090 0.000 0.918 33 S CB 0.411 63.614 63.200 0.006 0.000 1.240 33 S HN 0.588 nan 8.310 nan 0.000 0.552 34 Y N 0.757 121.142 120.300 0.142 0.000 2.457 34 Y HA 0.298 4.849 4.550 0.001 0.000 0.263 34 Y C 2.534 178.562 175.900 0.214 0.000 1.164 34 Y CA 0.112 58.387 58.100 0.292 0.000 1.274 34 Y CB -0.406 38.179 38.460 0.208 0.000 1.097 34 Y HN 0.628 nan 8.280 nan 0.000 0.523 35 S N 1.185 116.994 115.700 0.182 0.000 2.401 35 S HA -0.296 4.175 4.470 0.001 0.000 0.236 35 S C 2.159 176.773 174.600 0.023 0.000 1.058 35 S CA 2.342 60.592 58.200 0.084 0.000 1.151 35 S CB -0.717 62.483 63.200 0.001 0.000 1.049 35 S HN 0.698 nan 8.310 nan 0.000 0.432 36 I N -1.250 119.212 120.570 -0.181 0.000 2.335 36 I HA -0.215 3.956 4.170 0.001 0.000 0.251 36 I C 1.952 177.947 176.117 -0.204 0.000 1.129 36 I CA 1.763 62.907 61.300 -0.260 0.000 1.402 36 I CB -0.765 36.956 38.000 -0.465 0.000 1.069 36 I HN 0.240 nan 8.210 nan 0.000 0.424 37 Y N 1.498 121.896 120.300 0.164 0.000 2.220 37 Y HA -0.025 4.526 4.550 0.002 0.000 0.291 37 Y C 2.767 178.763 175.900 0.159 0.000 1.129 37 Y CA 1.049 59.247 58.100 0.163 0.000 1.161 37 Y CB -1.181 37.397 38.460 0.197 0.000 0.997 37 Y HN -0.062 nan 8.280 nan 0.000 0.522 38 V N -0.726 119.369 119.914 0.302 0.000 2.343 38 V HA -0.329 3.792 4.120 0.001 0.000 0.247 38 V C 2.049 178.254 176.094 0.185 0.000 1.051 38 V CA 1.980 64.414 62.300 0.224 0.000 1.036 38 V CB -0.862 31.088 31.823 0.212 0.000 0.654 38 V HN 0.395 nan 8.190 nan 0.000 0.451 39 Y N 1.061 121.397 120.300 0.060 0.000 2.128 39 Y HA -0.252 4.299 4.550 0.001 0.000 0.284 39 Y C 2.544 178.469 175.900 0.041 0.000 1.154 39 Y CA 1.906 60.026 58.100 0.033 0.000 1.149 39 Y CB -0.258 38.201 38.460 -0.002 0.000 0.976 39 Y HN 0.168 nan 8.280 nan 0.000 0.505 40 K N -0.821 119.656 120.400 0.129 0.000 2.044 40 K HA -0.187 4.134 4.320 0.001 0.000 0.210 40 K C 1.919 178.526 176.600 0.012 0.000 1.049 40 K CA 1.939 58.263 56.287 0.061 0.000 0.927 40 K CB -0.547 32.025 32.500 0.118 0.000 0.713 40 K HN 0.181 nan 8.250 nan 0.000 0.443 41 V N 1.620 121.569 119.914 0.058 0.000 2.490 41 V HA -0.219 3.902 4.120 0.001 0.000 0.250 41 V C 2.132 178.227 176.094 0.002 0.000 1.061 41 V CA 1.223 63.550 62.300 0.046 0.000 1.064 41 V CB -0.447 31.427 31.823 0.084 0.000 0.670 41 V HN 0.260 nan 8.190 nan 0.000 0.461 42 L N 0.410 121.603 121.223 -0.049 0.000 1.994 42 L HA -0.109 4.232 4.340 0.001 0.000 0.208 42 L C 2.417 179.222 176.870 -0.107 0.000 1.071 42 L CA 1.978 56.767 54.840 -0.085 0.000 0.745 42 L CB -0.848 41.102 42.059 -0.182 0.000 0.892 42 L HN 0.109 nan 8.230 nan 0.000 0.431 43 K N -0.238 120.030 120.400 -0.221 0.000 2.211 43 K HA -0.200 4.121 4.320 0.001 0.000 0.204 43 K C 2.137 178.691 176.600 -0.076 0.000 1.047 43 K CA 1.358 57.543 56.287 -0.170 0.000 0.935 43 K CB -0.387 31.987 32.500 -0.209 0.000 0.728 43 K HN 0.587 nan 8.250 nan 0.000 0.452 44 Q N 0.165 119.934 119.800 -0.051 0.000 2.079 44 Q HA -0.106 4.235 4.340 0.001 0.000 0.200 44 Q C 2.038 178.012 176.000 -0.043 0.000 0.974 44 Q CA 1.693 57.478 55.803 -0.029 0.000 0.840 44 Q CB 0.164 28.899 28.738 -0.005 0.000 0.898 44 Q HN 0.291 nan 8.270 nan 0.000 0.430 45 V N -3.551 116.345 119.914 -0.029 0.000 2.992 45 V HA 0.044 4.165 4.120 0.001 0.000 0.250 45 V C -0.063 175.878 176.094 -0.256 0.000 1.090 45 V CA 0.824 63.077 62.300 -0.079 0.000 1.101 45 V CB 0.020 31.864 31.823 0.034 0.000 0.743 45 V HN 0.232 nan 8.190 nan 0.000 0.468 46 H N 0.250 119.287 119.070 -0.055 0.000 2.699 46 H HA 0.438 4.995 4.556 0.001 0.000 0.256 46 H C -2.481 172.802 175.328 -0.075 0.000 1.376 46 H CA -1.197 54.818 56.048 -0.055 0.000 1.549 46 H CB 1.512 31.243 29.762 -0.052 0.000 1.686 46 H HN 0.143 nan 8.280 nan 0.000 0.550 47 P HA -0.186 nan 4.420 nan 0.000 0.218 47 P C 1.271 178.565 177.300 -0.010 0.000 1.148 47 P CA 1.345 64.428 63.100 -0.028 0.000 0.822 47 P CB 0.399 32.082 31.700 -0.028 0.000 0.784 48 D N -2.276 118.137 120.400 0.021 0.000 2.348 48 D HA -0.019 4.622 4.640 0.001 0.000 0.211 48 D C 0.091 176.410 176.300 0.032 0.000 0.998 48 D CA 0.611 54.628 54.000 0.028 0.000 0.873 48 D CB -0.756 40.066 40.800 0.036 0.000 0.925 48 D HN 0.075 nan 8.370 nan 0.000 0.524 49 T N 0.143 114.719 114.554 0.037 0.000 2.875 49 T HA 0.596 4.946 4.350 0.001 0.000 0.284 49 T C 0.415 175.110 174.700 -0.008 0.000 0.995 49 T CA -0.386 61.719 62.100 0.007 0.000 1.060 49 T CB 1.925 70.777 68.868 -0.027 0.000 0.967 49 T HN 0.212 nan 8.240 nan 0.000 0.476 50 G N 0.580 109.392 108.800 0.020 0.000 2.887 50 G HA2 0.796 4.757 3.960 0.001 0.000 0.277 50 G HA3 0.796 4.757 3.960 0.001 0.000 0.277 50 G C -1.408 173.538 174.900 0.077 0.000 1.346 50 G CA -0.742 44.410 45.100 0.087 0.000 1.058 50 G HN 0.796 nan 8.290 nan 0.000 0.535 51 I N 0.432 121.081 120.570 0.132 0.000 2.627 51 I HA 0.332 4.503 4.170 0.001 0.000 0.288 51 I C 0.322 176.481 176.117 0.070 0.000 1.202 51 I CA -0.671 60.682 61.300 0.088 0.000 1.050 51 I CB 1.862 39.931 38.000 0.115 0.000 1.264 51 I HN 0.712 nan 8.210 nan 0.000 0.429 52 S N 4.008 119.730 115.700 0.037 0.000 2.576 52 S HA 0.056 4.527 4.470 0.001 0.000 0.272 52 S C 1.334 175.949 174.600 0.025 0.000 1.352 52 S CA 0.177 58.391 58.200 0.024 0.000 1.021 52 S CB 1.405 64.612 63.200 0.013 0.000 0.887 52 S HN 0.826 nan 8.310 nan 0.000 0.542 53 S N 2.060 117.769 115.700 0.014 0.000 2.382 53 S HA -0.144 4.327 4.470 0.001 0.000 0.228 53 S C 1.600 176.211 174.600 0.019 0.000 1.027 53 S CA 0.928 59.135 58.200 0.012 0.000 0.991 53 S CB -0.605 62.595 63.200 -0.000 0.000 0.823 53 S HN 0.782 nan 8.310 nan 0.000 0.469 54 K N 1.454 121.863 120.400 0.015 0.000 2.097 54 K HA 0.057 4.378 4.320 0.001 0.000 0.206 54 K C 2.462 179.075 176.600 0.022 0.000 1.049 54 K CA 1.176 57.473 56.287 0.016 0.000 0.933 54 K CB -0.483 32.023 32.500 0.010 0.000 0.717 54 K HN 0.532 nan 8.250 nan 0.000 0.442 55 A N 0.841 123.673 122.820 0.021 0.000 1.968 55 A HA -0.142 4.179 4.320 0.001 0.000 0.217 55 A C 2.022 179.630 177.584 0.041 0.000 1.169 55 A CA 1.101 53.151 52.037 0.021 0.000 0.638 55 A CB -0.284 18.723 19.000 0.013 0.000 0.812 55 A HN 0.205 nan 8.150 nan 0.000 0.446 56 M N 0.598 120.228 119.600 0.051 0.000 2.175 56 M HA 0.006 4.487 4.480 0.001 0.000 0.264 56 M C 1.931 178.277 176.300 0.077 0.000 1.063 56 M CA 1.591 56.934 55.300 0.072 0.000 1.119 56 M CB -1.121 31.517 32.600 0.063 0.000 1.377 56 M HN 0.297 nan 8.290 nan 0.000 0.415 57 G N 0.577 109.412 108.800 0.058 0.000 2.422 57 G HA2 -0.157 3.804 3.960 0.001 0.000 0.218 57 G HA3 -0.157 3.804 3.960 0.001 0.000 0.218 57 G C 1.431 176.376 174.900 0.075 0.000 1.146 57 G CA 1.062 46.199 45.100 0.062 0.000 0.769 57 G HN 0.468 nan 8.290 nan 0.000 0.547 58 I N 0.960 121.568 120.570 0.064 0.000 2.202 58 I HA -0.100 4.071 4.170 0.001 0.000 0.242 58 I C 2.832 179.018 176.117 0.114 0.000 1.091 58 I CA 0.991 62.332 61.300 0.069 0.000 1.368 58 I CB -0.946 37.072 38.000 0.030 0.000 1.058 58 I HN 0.149 nan 8.210 nan 0.000 0.410 59 M N 0.494 120.161 119.600 0.112 0.000 2.108 59 M HA -0.203 4.278 4.480 0.001 0.000 0.261 59 M C 1.971 178.404 176.300 0.221 0.000 1.066 59 M CA 1.606 57.010 55.300 0.174 0.000 1.107 59 M CB -1.898 30.787 32.600 0.142 0.000 1.356 59 M HN 0.324 nan 8.290 nan 0.000 0.406 60 N N 0.037 118.847 118.700 0.183 0.000 2.084 60 N HA -0.118 4.622 4.740 0.001 0.000 0.190 60 N C 1.761 177.371 175.510 0.166 0.000 1.030 60 N CA 1.805 54.977 53.050 0.202 0.000 0.849 60 N CB -0.112 38.483 38.487 0.179 0.000 1.012 60 N HN 0.233 nan 8.380 nan 0.000 0.423 61 S N 0.136 115.923 115.700 0.146 0.000 2.383 61 S HA -0.146 4.325 4.470 0.001 0.000 0.229 61 S C 1.591 176.279 174.600 0.146 0.000 1.030 61 S CA 0.819 59.093 58.200 0.125 0.000 1.002 61 S CB -0.387 62.880 63.200 0.111 0.000 0.829 61 S HN 0.339 nan 8.310 nan 0.000 0.467 62 F N 2.438 122.402 119.950 0.024 0.000 2.102 62 F HA -0.111 4.417 4.527 0.002 0.000 0.298 62 F C 2.106 177.897 175.800 -0.015 0.000 1.105 62 F CA 1.046 59.050 58.000 0.006 0.000 1.239 62 F CB -0.641 38.359 39.000 -0.000 0.000 0.991 62 F HN -0.023 nan 8.300 nan 0.000 0.474 63 V N 0.909 120.720 119.914 -0.172 0.000 2.427 63 V HA -0.281 3.840 4.120 0.001 0.000 0.248 63 V C 2.258 178.189 176.094 -0.272 0.000 1.051 63 V CA 1.979 64.035 62.300 -0.407 0.000 1.048 63 V CB -0.857 30.634 31.823 -0.554 0.000 0.666 63 V HN 0.369 nan 8.190 nan 0.000 0.456 64 N N 0.341 118.993 118.700 -0.080 0.000 2.120 64 N HA -0.179 4.562 4.740 0.001 0.000 0.188 64 N C 1.701 177.232 175.510 0.035 0.000 1.024 64 N CA 1.779 54.848 53.050 0.031 0.000 0.852 64 N CB -0.351 38.181 38.487 0.075 0.000 1.003 64 N HN 0.565 nan 8.380 nan 0.000 0.424 65 D N 1.242 121.625 120.400 -0.029 0.000 2.078 65 D HA -0.084 4.557 4.640 0.001 0.000 0.193 65 D C 1.970 178.220 176.300 -0.083 0.000 0.990 65 D CA 0.693 54.676 54.000 -0.029 0.000 0.827 65 D CB -0.133 40.660 40.800 -0.012 0.000 0.975 65 D HN -0.018 nan 8.370 nan 0.000 0.451 66 I N 0.492 120.909 120.570 -0.255 0.000 2.264 66 I HA -0.214 3.957 4.170 0.001 0.000 0.248 66 I C 2.381 178.411 176.117 -0.145 0.000 1.111 66 I CA 0.803 61.938 61.300 -0.275 0.000 1.382 66 I CB -1.327 36.353 38.000 -0.532 0.000 1.060 66 I HN 0.095 nan 8.210 nan 0.000 0.418 67 F N 2.380 122.194 119.950 -0.226 0.000 2.095 67 F HA -0.272 4.256 4.527 0.001 0.000 0.298 67 F C 2.578 178.324 175.800 -0.089 0.000 1.104 67 F CA 2.272 60.186 58.000 -0.144 0.000 1.232 67 F CB -0.304 38.632 39.000 -0.108 0.000 0.987 67 F HN 0.082 nan 8.300 nan 0.000 0.475 68 E N 0.512 120.871 120.200 0.265 0.000 2.077 68 E HA -0.193 4.158 4.350 0.001 0.000 0.193 68 E C 2.298 178.894 176.600 -0.006 0.000 0.989 68 E CA 1.639 58.139 56.400 0.167 0.000 0.800 68 E CB -0.306 29.482 29.700 0.148 0.000 0.746 68 E HN 0.427 nan 8.360 nan 0.000 0.452 69 R N 0.013 120.491 120.500 -0.036 0.000 2.073 69 R HA -0.076 4.264 4.340 0.001 0.000 0.234 69 R C 2.601 178.841 176.300 -0.100 0.000 1.134 69 R CA 1.749 57.816 56.100 -0.056 0.000 0.952 69 R CB -0.532 29.737 30.300 -0.052 0.000 0.850 69 R HN 0.301 nan 8.270 nan 0.000 0.433 70 I N 0.621 121.095 120.570 -0.161 0.000 2.163 70 I HA -0.238 3.933 4.170 0.001 0.000 0.240 70 I C 2.664 178.641 176.117 -0.234 0.000 1.081 70 I CA 1.279 62.462 61.300 -0.196 0.000 1.353 70 I CB -0.506 37.351 38.000 -0.239 0.000 1.054 70 I HN 0.191 nan 8.210 nan 0.000 0.407 71 A N 0.980 123.588 122.820 -0.353 0.000 1.972 71 A HA -0.128 4.193 4.320 0.001 0.000 0.219 71 A C 2.400 179.891 177.584 -0.156 0.000 1.169 71 A CA 1.914 53.759 52.037 -0.319 0.000 0.635 71 A CB -1.379 17.350 19.000 -0.452 0.000 0.810 71 A HN 0.492 nan 8.150 nan 0.000 0.446 72 G N -0.453 108.281 108.800 -0.109 0.000 2.404 72 G HA2 -0.221 3.740 3.960 0.001 0.000 0.215 72 G HA3 -0.221 3.740 3.960 0.001 0.000 0.215 72 G C 1.480 176.333 174.900 -0.078 0.000 1.174 72 G CA 1.292 46.355 45.100 -0.061 0.000 0.780 72 G HN 0.553 nan 8.290 nan 0.000 0.537 73 E N 1.043 121.192 120.200 -0.086 0.000 2.072 73 E HA 0.044 4.395 4.350 0.001 0.000 0.191 73 E C 2.692 179.222 176.600 -0.117 0.000 0.985 73 E CA 1.448 57.797 56.400 -0.086 0.000 0.801 73 E CB -0.620 29.043 29.700 -0.062 0.000 0.750 73 E HN 0.267 nan 8.360 nan 0.000 0.452 74 A N 0.073 122.820 122.820 -0.122 0.000 1.908 74 A HA -0.220 4.101 4.320 0.001 0.000 0.218 74 A C 2.453 179.955 177.584 -0.136 0.000 1.181 74 A CA 2.160 54.122 52.037 -0.126 0.000 0.627 74 A CB -1.181 17.736 19.000 -0.138 0.000 0.818 74 A HN 0.352 nan 8.150 nan 0.000 0.445 75 S N -0.817 114.813 115.700 -0.117 0.000 2.353 75 S HA -0.232 4.239 4.470 0.001 0.000 0.222 75 S C 2.207 176.749 174.600 -0.097 0.000 1.035 75 S CA 1.717 59.870 58.200 -0.079 0.000 1.025 75 S CB -0.350 62.843 63.200 -0.011 0.000 0.902 75 S HN 0.598 nan 8.310 nan 0.000 0.440 76 R N 0.170 120.558 120.500 -0.187 0.000 2.080 76 R HA -0.030 4.311 4.340 0.001 0.000 0.236 76 R C 2.449 178.312 176.300 -0.728 0.000 1.137 76 R CA 1.875 57.683 56.100 -0.486 0.000 0.943 76 R CB -0.590 29.425 30.300 -0.475 0.000 0.846 76 R HN 0.432 nan 8.270 nan 0.000 0.431 77 L N -0.231 120.750 121.223 -0.403 0.000 2.013 77 L HA -0.271 4.070 4.340 0.001 0.000 0.212 77 L C 2.609 179.389 176.870 -0.149 0.000 1.073 77 L CA 1.591 56.305 54.840 -0.210 0.000 0.753 77 L CB -0.575 41.431 42.059 -0.089 0.000 0.890 77 L HN 0.350 nan 8.230 nan 0.000 0.432 78 A N -1.334 121.381 122.820 -0.175 0.000 1.902 78 A HA -0.231 4.090 4.320 0.001 0.000 0.217 78 A C 2.120 179.595 177.584 -0.181 0.000 1.181 78 A CA 1.402 53.336 52.037 -0.173 0.000 0.623 78 A CB -0.742 18.121 19.000 -0.228 0.000 0.818 78 A HN 0.436 nan 8.150 nan 0.000 0.443 79 H N -1.747 117.239 119.070 -0.141 0.000 2.353 79 H HA -0.134 4.422 4.556 0.001 0.000 0.300 79 H C 1.990 177.350 175.328 0.054 0.000 1.090 79 H CA 1.912 57.916 56.048 -0.074 0.000 1.327 79 H CB -0.367 29.324 29.762 -0.117 0.000 1.383 79 H HN 0.601 nan 8.280 nan 0.000 0.508 80 Y N 1.148 121.514 120.300 0.109 0.000 2.207 80 Y HA -0.128 4.423 4.550 0.001 0.000 0.287 80 Y C 1.830 177.749 175.900 0.032 0.000 1.156 80 Y CA 0.673 58.807 58.100 0.057 0.000 1.182 80 Y CB -0.478 38.003 38.460 0.035 0.000 0.979 80 Y HN 0.235 nan 8.280 nan 0.000 0.521 81 N N 0.538 119.338 118.700 0.167 0.000 2.295 81 N HA 0.014 4.755 4.740 0.001 0.000 0.221 81 N C -0.093 175.444 175.510 0.044 0.000 1.129 81 N CA 0.077 53.178 53.050 0.085 0.000 0.836 81 N CB 0.039 38.559 38.487 0.054 0.000 1.040 81 N HN 0.289 nan 8.380 nan 0.000 0.494 82 K N 0.206 120.640 120.400 0.057 0.000 3.012 82 K HA -0.222 4.098 4.320 0.001 0.000 0.259 82 K C -0.220 176.371 176.600 -0.014 0.000 0.989 82 K CA 0.711 57.017 56.287 0.033 0.000 0.728 82 K CB -0.809 31.714 32.500 0.039 0.000 1.260 82 K HN 0.144 nan 8.250 nan 0.000 0.480 83 R N 0.020 120.486 120.500 -0.057 0.000 2.536 83 R HA 0.238 4.579 4.340 0.001 0.000 0.279 83 R C 1.178 177.396 176.300 -0.137 0.000 1.001 83 R CA -0.071 55.982 56.100 -0.079 0.000 1.027 83 R CB 1.129 31.383 30.300 -0.076 0.000 1.096 83 R HN 0.217 nan 8.270 nan 0.000 0.502 84 S N -1.823 113.815 115.700 -0.104 0.000 2.539 84 S HA 0.092 4.563 4.470 0.001 0.000 0.221 84 S C 0.485 175.021 174.600 -0.106 0.000 0.987 84 S CA -0.204 57.927 58.200 -0.115 0.000 0.929 84 S CB 0.322 63.486 63.200 -0.062 0.000 0.832 84 S HN 0.539 nan 8.310 nan 0.000 0.492 85 T N 1.148 115.644 114.554 -0.097 0.000 2.861 85 T HA 0.631 4.982 4.350 0.001 0.000 0.287 85 T C -0.967 173.681 174.700 -0.086 0.000 1.003 85 T CA -0.864 61.189 62.100 -0.079 0.000 0.977 85 T CB 0.896 69.734 68.868 -0.050 0.000 0.996 85 T HN 0.253 nan 8.240 nan 0.000 0.448 86 I N 5.634 126.154 120.570 -0.083 0.000 2.291 86 I HA 0.266 4.437 4.170 0.001 0.000 0.292 86 I C 1.216 177.291 176.117 -0.070 0.000 1.064 86 I CA -0.446 60.802 61.300 -0.086 0.000 1.269 86 I CB 0.950 38.894 38.000 -0.093 0.000 1.418 86 I HN 0.803 nan 8.210 nan 0.000 0.485 87 T N 0.813 115.329 114.554 -0.064 0.000 2.923 87 T HA 0.206 4.556 4.350 0.001 0.000 0.281 87 T C 1.311 175.976 174.700 -0.058 0.000 0.995 87 T CA -0.263 61.805 62.100 -0.052 0.000 0.985 87 T CB 1.576 70.421 68.868 -0.039 0.000 1.114 87 T HN 0.559 nan 8.240 nan 0.000 0.548 88 S N 0.064 115.733 115.700 -0.052 0.000 2.420 88 S HA -0.213 4.258 4.470 0.001 0.000 0.237 88 S C 1.999 176.570 174.600 -0.048 0.000 1.023 88 S CA 1.024 59.191 58.200 -0.055 0.000 0.991 88 S CB -0.722 62.452 63.200 -0.043 0.000 0.792 88 S HN 0.801 nan 8.310 nan 0.000 0.488 89 R N 1.203 121.680 120.500 -0.040 0.000 2.092 89 R HA -0.060 4.281 4.340 0.001 0.000 0.231 89 R C 2.033 178.308 176.300 -0.042 0.000 1.119 89 R CA 1.511 57.591 56.100 -0.034 0.000 0.970 89 R CB -0.159 30.125 30.300 -0.026 0.000 0.864 89 R HN 0.376 nan 8.270 nan 0.000 0.440 90 E N 0.222 120.389 120.200 -0.054 0.000 2.072 90 E HA -0.095 4.256 4.350 0.001 0.000 0.190 90 E C 1.767 178.322 176.600 -0.076 0.000 0.982 90 E CA 0.832 57.193 56.400 -0.065 0.000 0.803 90 E CB -0.060 29.591 29.700 -0.083 0.000 0.755 90 E HN 0.229 nan 8.360 nan 0.000 0.453 91 I N 1.040 121.557 120.570 -0.087 0.000 2.264 91 I HA -0.276 3.895 4.170 0.001 0.000 0.248 91 I C 2.346 178.415 176.117 -0.079 0.000 1.111 91 I CA 1.467 62.705 61.300 -0.103 0.000 1.382 91 I CB -0.981 36.951 38.000 -0.112 0.000 1.060 91 I HN 0.271 nan 8.210 nan 0.000 0.418 92 Q N 0.337 120.102 119.800 -0.059 0.000 2.049 92 Q HA -0.155 4.186 4.340 0.001 0.000 0.198 92 Q C 2.158 178.137 176.000 -0.034 0.000 0.971 92 Q CA 2.095 57.873 55.803 -0.042 0.000 0.833 92 Q CB 0.091 28.810 28.738 -0.033 0.000 0.896 92 Q HN 0.394 nan 8.270 nan 0.000 0.434 93 T N 0.761 115.297 114.554 -0.031 0.000 2.788 93 T HA -0.134 4.217 4.350 0.001 0.000 0.268 93 T C 1.746 176.432 174.700 -0.023 0.000 1.044 93 T CA 1.136 63.224 62.100 -0.019 0.000 1.139 93 T CB -0.354 68.507 68.868 -0.012 0.000 0.867 93 T HN 0.456 nan 8.240 nan 0.000 0.454 94 A N 0.946 123.741 122.820 -0.041 0.000 1.908 94 A HA -0.076 4.245 4.320 0.001 0.000 0.218 94 A C 2.580 180.138 177.584 -0.044 0.000 1.181 94 A CA 1.465 53.472 52.037 -0.050 0.000 0.627 94 A CB -1.050 17.900 19.000 -0.083 0.000 0.818 94 A HN 0.361 nan 8.150 nan 0.000 0.445 95 V N -0.419 119.466 119.914 -0.047 0.000 2.343 95 V HA -0.238 3.883 4.120 0.001 0.000 0.247 95 V C 2.690 178.775 176.094 -0.016 0.000 1.051 95 V CA 2.337 64.615 62.300 -0.036 0.000 1.036 95 V CB -0.774 31.027 31.823 -0.036 0.000 0.654 95 V HN 0.492 nan 8.190 nan 0.000 0.451 96 R N -0.102 120.390 120.500 -0.012 0.000 2.083 96 R HA -0.089 4.252 4.340 0.001 0.000 0.237 96 R C 2.090 178.392 176.300 0.003 0.000 1.137 96 R CA 1.624 57.723 56.100 -0.002 0.000 0.951 96 R CB -0.681 29.618 30.300 -0.002 0.000 0.851 96 R HN 0.463 nan 8.270 nan 0.000 0.434 97 L N -0.545 120.679 121.223 0.000 0.000 2.217 97 L HA -0.073 4.268 4.340 0.001 0.000 0.211 97 L C 1.905 178.778 176.870 0.005 0.000 1.107 97 L CA 0.856 55.700 54.840 0.007 0.000 0.783 97 L CB -0.184 41.882 42.059 0.011 0.000 0.919 97 L HN 0.167 nan 8.230 nan 0.000 0.442 98 L N -1.101 120.120 121.223 -0.004 0.000 2.316 98 L HA 0.110 4.451 4.340 0.001 0.000 0.207 98 L C 0.739 177.614 176.870 0.007 0.000 1.070 98 L CA 0.030 54.868 54.840 -0.003 0.000 0.820 98 L CB 0.223 42.269 42.059 -0.021 0.000 0.992 98 L HN 0.079 nan 8.230 nan 0.000 0.466 99 L N 1.717 122.945 121.223 0.009 0.000 2.350 99 L HA 0.304 4.645 4.340 0.001 0.000 0.275 99 L C -2.092 174.794 176.870 0.026 0.000 1.099 99 L CA -1.862 52.991 54.840 0.023 0.000 0.808 99 L CB 0.559 42.634 42.059 0.027 0.000 1.149 99 L HN -0.122 nan 8.230 nan 0.000 0.442 100 P HA 0.075 nan 4.420 nan 0.000 0.276 100 P C 0.736 178.055 177.300 0.032 0.000 1.230 100 P CA 0.048 63.164 63.100 0.027 0.000 0.776 100 P CB 1.290 33.005 31.700 0.025 0.000 0.888 101 G N 3.831 112.649 108.800 0.029 0.000 3.534 101 G HA2 -0.426 3.534 3.960 0.001 0.000 0.278 101 G HA3 -0.426 3.534 3.960 0.001 0.000 0.278 101 G C 1.286 176.218 174.900 0.054 0.000 0.991 101 G CA 1.614 46.735 45.100 0.035 0.000 0.904 101 G HN 0.542 nan 8.290 nan 0.000 1.258 102 E N -0.210 120.028 120.200 0.064 0.000 2.150 102 E HA 0.034 4.385 4.350 0.001 0.000 0.193 102 E C 2.551 179.243 176.600 0.154 0.000 0.985 102 E CA 0.793 57.262 56.400 0.115 0.000 0.814 102 E CB -0.314 29.436 29.700 0.084 0.000 0.752 102 E HN 0.338 nan 8.360 nan 0.000 0.466 103 L N -0.178 121.092 121.223 0.078 0.000 2.141 103 L HA 0.031 4.372 4.340 0.001 0.000 0.209 103 L C 2.049 178.976 176.870 0.095 0.000 1.094 103 L CA 1.753 56.635 54.840 0.069 0.000 0.763 103 L CB -0.999 41.087 42.059 0.044 0.000 0.908 103 L HN 0.192 nan 8.230 nan 0.000 0.437 104 A N -0.968 121.896 122.820 0.074 0.000 1.873 104 A HA -0.159 4.162 4.320 0.001 0.000 0.215 104 A C 2.259 179.876 177.584 0.056 0.000 1.186 104 A CA 1.272 53.340 52.037 0.052 0.000 0.616 104 A CB -0.325 18.694 19.000 0.033 0.000 0.823 104 A HN 0.250 nan 8.150 nan 0.000 0.442 105 K N -0.173 120.269 120.400 0.069 0.000 1.991 105 K HA -0.198 4.123 4.320 0.001 0.000 0.212 105 K C 1.828 178.419 176.600 -0.015 0.000 1.049 105 K CA 2.190 58.486 56.287 0.014 0.000 0.932 105 K CB -0.974 31.522 32.500 -0.007 0.000 0.717 105 K HN 0.701 nan 8.250 nan 0.000 0.441 106 H N 0.526 119.599 119.070 0.006 0.000 2.352 106 H HA -0.047 4.510 4.556 0.001 0.000 0.299 106 H C 1.973 177.304 175.328 0.005 0.000 1.097 106 H CA 1.740 57.793 56.048 0.007 0.000 1.311 106 H CB -0.273 29.496 29.762 0.011 0.000 1.377 106 H HN 0.349 nan 8.280 nan 0.000 0.504 107 A N 0.242 123.136 122.820 0.122 0.000 1.877 107 A HA -0.141 4.180 4.320 0.001 0.000 0.216 107 A C 2.588 180.186 177.584 0.024 0.000 1.186 107 A CA 1.706 53.779 52.037 0.060 0.000 0.620 107 A CB -0.889 18.135 19.000 0.041 0.000 0.822 107 A HN 0.263 nan 8.150 nan 0.000 0.443 108 V N -0.136 119.785 119.914 0.012 0.000 2.490 108 V HA -0.210 3.911 4.120 0.001 0.000 0.250 108 V C 2.806 178.891 176.094 -0.016 0.000 1.061 108 V CA 2.241 64.536 62.300 -0.008 0.000 1.064 108 V CB -0.608 31.208 31.823 -0.013 0.000 0.670 108 V HN 0.710 nan 8.190 nan 0.000 0.461 109 S N -0.436 115.250 115.700 -0.023 0.000 2.335 109 S HA -0.185 4.285 4.470 0.001 0.000 0.216 109 S C 2.048 176.643 174.600 -0.008 0.000 1.032 109 S CA 1.402 59.582 58.200 -0.034 0.000 1.000 109 S CB -0.261 62.892 63.200 -0.078 0.000 0.928 109 S HN 0.592 nan 8.310 nan 0.000 0.434 110 E N 0.895 121.102 120.200 0.012 0.000 2.086 110 E HA -0.123 4.228 4.350 0.001 0.000 0.200 110 E C 2.186 178.790 176.600 0.008 0.000 1.012 110 E CA 1.380 57.792 56.400 0.020 0.000 0.812 110 E CB -1.367 28.355 29.700 0.036 0.000 0.743 110 E HN 0.642 nan 8.360 nan 0.000 0.453 111 G N 1.047 109.847 108.800 -0.000 0.000 2.514 111 G HA2 -0.335 3.626 3.960 0.001 0.000 0.217 111 G HA3 -0.335 3.626 3.960 0.001 0.000 0.217 111 G C 1.778 176.672 174.900 -0.010 0.000 1.198 111 G CA 2.501 47.593 45.100 -0.013 0.000 0.780 111 G HN 0.472 nan 8.290 nan 0.000 0.565 112 T N -0.785 113.765 114.554 -0.008 0.000 2.833 112 T HA -0.060 4.291 4.350 0.001 0.000 0.269 112 T C 2.148 176.852 174.700 0.008 0.000 1.054 112 T CA 1.816 63.914 62.100 -0.003 0.000 1.135 112 T CB -0.179 68.685 68.868 -0.007 0.000 0.869 112 T HN 0.424 nan 8.240 nan 0.000 0.466 113 K N 1.547 121.952 120.400 0.008 0.000 2.026 113 K HA 0.105 4.426 4.320 0.001 0.000 0.208 113 K C 2.592 179.210 176.600 0.030 0.000 1.048 113 K CA 1.187 57.483 56.287 0.017 0.000 0.929 113 K CB -0.703 31.806 32.500 0.014 0.000 0.713 113 K HN 0.395 nan 8.250 nan 0.000 0.439 114 A N 0.362 123.198 122.820 0.027 0.000 1.930 114 A HA -0.080 4.241 4.320 0.001 0.000 0.217 114 A C 2.187 179.812 177.584 0.067 0.000 1.175 114 A CA 1.570 53.631 52.037 0.040 0.000 0.627 114 A CB -0.478 18.530 19.000 0.013 0.000 0.815 114 A HN 0.181 nan 8.150 nan 0.000 0.443 115 V N -0.668 119.272 119.914 0.044 0.000 2.548 115 V HA -0.161 3.960 4.120 0.001 0.000 0.249 115 V C 2.659 178.821 176.094 0.112 0.000 1.055 115 V CA 2.260 64.604 62.300 0.073 0.000 1.065 115 V CB -1.042 30.797 31.823 0.026 0.000 0.681 115 V HN 0.571 nan 8.190 nan 0.000 0.462 116 T N -0.376 114.219 114.554 0.069 0.000 2.737 116 T HA -0.219 4.131 4.350 0.001 0.000 0.265 116 T C 1.985 176.723 174.700 0.063 0.000 1.038 116 T CA 1.816 63.949 62.100 0.055 0.000 1.144 116 T CB -0.153 68.733 68.868 0.031 0.000 0.866 116 T HN 0.407 nan 8.240 nan 0.000 0.434 117 K N -0.246 120.196 120.400 0.071 0.000 2.097 117 K HA -0.136 4.185 4.320 0.001 0.000 0.206 117 K C 2.150 178.804 176.600 0.090 0.000 1.049 117 K CA 1.164 57.491 56.287 0.066 0.000 0.933 117 K CB -0.262 32.278 32.500 0.066 0.000 0.717 117 K HN 0.397 nan 8.250 nan 0.000 0.442 118 Y N 1.293 121.595 120.300 0.003 0.000 2.200 118 Y HA -0.186 4.365 4.550 0.001 0.000 0.290 118 Y C 2.021 177.922 175.900 0.002 0.000 1.137 118 Y CA 2.088 60.190 58.100 0.003 0.000 1.163 118 Y CB -0.362 38.099 38.460 0.002 0.000 0.988 118 Y HN 0.043 nan 8.280 nan 0.000 0.518 119 T N -0.405 114.180 114.554 0.050 0.000 2.777 119 T HA -0.113 4.237 4.350 0.001 0.000 0.266 119 T C 1.734 176.386 174.700 -0.080 0.000 1.040 119 T CA 1.273 63.352 62.100 -0.034 0.000 1.141 119 T CB -0.338 68.555 68.868 0.042 0.000 0.868 119 T HN 0.241 nan 8.240 nan 0.000 0.444 120 S N 1.123 116.797 115.700 -0.044 0.000 2.211 120 S HA 0.489 4.960 4.470 0.001 0.000 0.158 120 S C 1.305 175.863 174.600 -0.070 0.000 1.361 120 S CA -0.005 58.169 58.200 -0.043 0.000 2.285 120 S CB -0.498 62.691 63.200 -0.017 0.000 0.432 120 S HN 0.617 nan 8.310 nan 0.000 0.351 121 A N 0.000 122.791 122.820 -0.048 0.000 2.254 121 A HA 0.000 4.321 4.320 0.001 0.000 0.244 121 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 121 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 121 A HN 0.000 nan 8.150 nan 0.000 0.486