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 3gt6_1_B DATA FIRST_RESID 40 DATA SEQUENCE AQWVPRVDIK EEVNHFVLYA DLPGIDPSQI EVQMDKGILS IRGERKSESS DATA SEQUENCE TETERFSRIE RRYGSFHRRF ALPDSADADG ITAAGRNGVL EIRIPKRPAA 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 40 A HA 0.000 nan 4.320 nan 0.000 0.244 40 A C 0.000 177.564 177.584 -0.033 0.000 1.274 40 A CA 0.000 52.007 52.037 -0.051 0.000 0.836 40 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 41 Q N 1.607 121.417 119.800 0.017 0.000 2.262 41 Q HA 0.150 4.489 4.340 -0.002 0.000 0.298 41 Q C -0.298 175.813 176.000 0.185 0.000 1.083 41 Q CA 0.605 56.454 55.803 0.076 0.000 0.962 41 Q CB 0.185 28.959 28.738 0.059 0.000 1.104 41 Q HN 0.730 nan 8.270 nan 0.000 0.376 42 W N 5.773 127.072 121.300 -0.002 0.000 2.303 42 W HA 0.395 5.053 4.660 -0.003 0.000 0.318 42 W C -1.192 175.368 176.519 0.070 0.000 1.362 42 W CA -0.856 56.508 57.345 0.032 0.000 1.234 42 W CB 0.467 29.967 29.460 0.066 0.000 1.248 42 W HN 0.375 nan 8.180 nan 0.000 0.546 43 V N 10.117 130.094 119.914 0.105 0.000 2.289 43 V HA 0.212 4.331 4.120 -0.002 0.000 0.272 43 V C -1.898 174.055 176.094 -0.234 0.000 1.026 43 V CA -1.791 60.456 62.300 -0.087 0.000 0.807 43 V CB 0.815 32.652 31.823 0.023 0.000 1.044 43 V HN 0.393 nan 8.190 nan 0.000 0.443 44 P HA 0.334 nan 4.420 nan 0.000 0.276 44 P C -0.101 177.090 177.300 -0.181 0.000 1.230 44 P CA -0.265 62.510 63.100 -0.542 0.000 0.776 44 P CB 0.711 31.790 31.700 -1.035 0.000 0.888 45 R N 1.160 121.629 120.500 -0.051 0.000 2.490 45 R HA 0.492 4.831 4.340 -0.002 0.000 0.280 45 R C -0.488 175.799 176.300 -0.021 0.000 1.077 45 R CA -0.474 55.627 56.100 0.000 0.000 1.065 45 R CB 0.574 30.892 30.300 0.029 0.000 1.003 45 R HN 0.252 nan 8.270 nan 0.000 0.470 46 V N 2.708 122.609 119.914 -0.022 0.000 2.841 46 V HA 0.241 4.360 4.120 -0.002 0.000 0.310 46 V C -0.891 175.162 176.094 -0.068 0.000 1.090 46 V CA -0.884 61.360 62.300 -0.094 0.000 0.930 46 V CB 2.358 34.011 31.823 -0.282 0.000 1.014 46 V HN 0.722 nan 8.190 nan 0.000 0.425 47 D N 3.399 123.799 120.400 0.001 0.000 2.269 47 D HA 0.714 5.353 4.640 -0.002 0.000 0.244 47 D C -0.714 175.620 176.300 0.056 0.000 0.992 47 D CA -0.130 53.897 54.000 0.044 0.000 0.894 47 D CB 2.625 43.482 40.800 0.096 0.000 1.248 47 D HN 0.313 nan 8.370 nan 0.000 0.468 48 I N 0.896 121.485 120.570 0.030 0.000 2.569 48 I HA 0.294 4.463 4.170 -0.002 0.000 0.290 48 I C -0.299 175.883 176.117 0.108 0.000 1.088 48 I CA -0.715 60.593 61.300 0.013 0.000 1.047 48 I CB 2.329 40.278 38.000 -0.085 0.000 1.237 48 I HN -0.036 nan 8.210 nan 0.000 0.421 49 K N 5.350 125.839 120.400 0.148 0.000 2.371 49 K HA 0.440 4.758 4.320 -0.002 0.000 0.251 49 K C -1.207 175.482 176.600 0.148 0.000 0.934 49 K CA -0.592 55.786 56.287 0.152 0.000 0.798 49 K CB 2.432 35.049 32.500 0.195 0.000 1.204 49 K HN 0.659 nan 8.250 nan 0.000 0.427 50 E N 3.459 123.702 120.200 0.073 0.000 2.092 50 E HA 0.144 4.493 4.350 -0.002 0.000 0.271 50 E C -0.934 175.555 176.600 -0.185 0.000 0.919 50 E CA -0.358 55.939 56.400 -0.173 0.000 0.760 50 E CB 1.033 30.649 29.700 -0.140 0.000 1.106 50 E HN 0.490 nan 8.360 nan 0.000 0.408 51 E N 2.382 122.446 120.200 -0.228 0.000 2.504 51 E HA 0.142 4.490 4.350 -0.002 0.000 0.253 51 E C 1.002 177.500 176.600 -0.169 0.000 1.151 51 E CA -0.714 55.616 56.400 -0.117 0.000 0.972 51 E CB 1.264 30.954 29.700 -0.016 0.000 1.247 51 E HN 0.335 nan 8.360 nan 0.000 0.519 52 V N 0.792 120.652 119.914 -0.090 0.000 2.295 52 V HA -0.268 3.850 4.120 -0.002 0.000 0.246 52 V C 1.051 177.058 176.094 -0.145 0.000 1.049 52 V CA 2.193 64.433 62.300 -0.100 0.000 1.024 52 V CB -0.659 31.133 31.823 -0.052 0.000 0.648 52 V HN 0.559 nan 8.190 nan 0.000 0.447 53 N N -1.963 116.663 118.700 -0.124 0.000 2.205 53 N HA 0.192 4.931 4.740 -0.002 0.000 0.201 53 N C -0.279 174.885 175.510 -0.575 0.000 1.128 53 N CA -0.017 52.853 53.050 -0.299 0.000 0.867 53 N CB 0.382 38.685 38.487 -0.306 0.000 0.996 53 N HN 0.607 nan 8.380 nan 0.000 0.503 54 H N -1.504 117.449 119.070 -0.197 0.000 3.037 54 H HA 0.366 4.921 4.556 -0.002 0.000 0.355 54 H C -1.310 173.809 175.328 -0.349 0.000 1.263 54 H CA -0.781 55.171 56.048 -0.160 0.000 1.129 54 H CB 0.954 30.675 29.762 -0.068 0.000 1.861 54 H HN -0.143 nan 8.280 nan 0.000 0.546 55 F N 0.597 120.609 119.950 0.103 0.000 2.399 55 F HA 0.589 5.115 4.527 -0.001 0.000 0.328 55 F C -0.121 175.667 175.800 -0.021 0.000 1.084 55 F CA -0.785 57.234 58.000 0.031 0.000 1.053 55 F CB 1.304 40.306 39.000 0.003 0.000 1.209 55 F HN 0.113 nan 8.300 nan 0.000 0.502 56 V N 3.661 123.617 119.914 0.071 0.000 2.577 56 V HA 0.422 4.541 4.120 -0.002 0.000 0.303 56 V C -0.875 175.040 176.094 -0.298 0.000 1.042 56 V CA -0.812 61.368 62.300 -0.200 0.000 0.872 56 V CB 1.970 33.587 31.823 -0.343 0.000 0.998 56 V HN 0.650 nan 8.190 nan 0.000 0.423 57 L N 5.151 126.148 121.223 -0.377 0.000 2.313 57 L HA 0.703 5.042 4.340 -0.002 0.000 0.283 57 L C -1.608 174.994 176.870 -0.448 0.000 1.013 57 L CA -0.329 54.308 54.840 -0.339 0.000 0.816 57 L CB 1.421 43.323 42.059 -0.262 0.000 1.236 57 L HN 0.630 nan 8.230 nan 0.000 0.419 58 Y N 3.875 124.112 120.300 -0.104 0.000 2.364 58 Y HA 0.730 5.280 4.550 -0.001 0.000 0.340 58 Y C 0.146 175.987 175.900 -0.098 0.000 0.975 58 Y CA -0.695 57.360 58.100 -0.075 0.000 1.089 58 Y CB 2.097 40.523 38.460 -0.057 0.000 1.192 58 Y HN 0.619 nan 8.280 nan 0.000 0.454 59 A N 2.368 125.217 122.820 0.049 0.000 2.353 59 A HA 0.506 4.824 4.320 -0.002 0.000 0.299 59 A C -1.416 176.162 177.584 -0.010 0.000 1.089 59 A CA -0.915 51.108 52.037 -0.024 0.000 0.736 59 A CB 0.552 19.514 19.000 -0.063 0.000 1.195 59 A HN 0.660 nan 8.150 nan 0.000 0.447 60 D N 2.511 122.903 120.400 -0.013 0.000 2.344 60 D HA 0.338 4.977 4.640 -0.002 0.000 0.253 60 D C -0.215 176.092 176.300 0.012 0.000 1.255 60 D CA 0.667 54.681 54.000 0.024 0.000 0.894 60 D CB 0.614 41.445 40.800 0.051 0.000 1.067 60 D HN 0.412 nan 8.370 nan 0.000 0.492 61 L N 5.028 126.276 121.223 0.041 0.000 2.839 61 L HA 0.245 4.583 4.340 -0.002 0.000 0.259 61 L C -2.192 174.805 176.870 0.211 0.000 1.369 61 L CA -1.545 53.346 54.840 0.085 0.000 0.845 61 L CB 1.020 43.053 42.059 -0.044 0.000 1.181 61 L HN 0.053 nan 8.230 nan 0.000 0.529 62 P HA 0.096 nan 4.420 nan 0.000 0.268 62 P C 0.859 178.231 177.300 0.120 0.000 1.205 62 P CA 0.806 63.986 63.100 0.133 0.000 0.771 62 P CB 1.291 33.045 31.700 0.090 0.000 0.858 63 G N 1.907 110.756 108.800 0.082 0.000 2.141 63 G HA2 -0.174 3.784 3.960 -0.002 0.000 0.242 63 G HA3 -0.174 3.784 3.960 -0.002 0.000 0.242 63 G C -0.104 174.857 174.900 0.101 0.000 0.982 63 G CA -0.239 44.895 45.100 0.056 0.000 0.662 63 G HN 0.527 nan 8.290 nan 0.000 0.527 64 I N 0.804 121.458 120.570 0.141 0.000 2.533 64 I HA 0.298 4.467 4.170 -0.002 0.000 0.290 64 I C -0.722 175.467 176.117 0.121 0.000 1.056 64 I CA -1.081 60.318 61.300 0.165 0.000 1.057 64 I CB 1.735 39.892 38.000 0.262 0.000 1.240 64 I HN -0.109 nan 8.210 nan 0.000 0.423 65 D N 7.367 127.826 120.400 0.098 0.000 2.424 65 D HA 0.082 4.720 4.640 -0.002 0.000 0.244 65 D C -1.572 174.778 176.300 0.084 0.000 1.134 65 D CA -1.086 52.960 54.000 0.076 0.000 0.881 65 D CB 1.323 42.158 40.800 0.059 0.000 1.191 65 D HN 0.256 nan 8.370 nan 0.000 0.445 66 P HA -0.199 nan 4.420 nan 0.000 0.217 66 P C 1.401 178.740 177.300 0.065 0.000 1.148 66 P CA 1.289 64.431 63.100 0.070 0.000 0.834 66 P CB 0.145 31.876 31.700 0.052 0.000 0.783 67 S N -1.598 114.134 115.700 0.054 0.000 2.481 67 S HA -0.106 4.363 4.470 -0.002 0.000 0.231 67 S C 1.700 176.327 174.600 0.046 0.000 0.996 67 S CA 0.673 58.899 58.200 0.042 0.000 0.942 67 S CB -0.797 62.424 63.200 0.034 0.000 0.768 67 S HN 0.073 nan 8.310 nan 0.000 0.520 68 Q N 0.504 120.343 119.800 0.065 0.000 2.403 68 Q HA 0.394 4.733 4.340 -0.002 0.000 0.203 68 Q C -0.120 175.928 176.000 0.080 0.000 0.932 68 Q CA 0.128 55.971 55.803 0.067 0.000 0.945 68 Q CB 0.026 28.816 28.738 0.087 0.000 1.045 68 Q HN 0.655 nan 8.270 nan 0.000 0.511 69 I N 1.240 121.868 120.570 0.097 0.000 2.331 69 I HA 0.127 4.296 4.170 -0.002 0.000 0.292 69 I C 0.510 176.656 176.117 0.048 0.000 0.998 69 I CA -0.405 60.970 61.300 0.124 0.000 1.267 69 I CB 1.203 39.314 38.000 0.185 0.000 1.386 69 I HN -0.107 nan 8.210 nan 0.000 0.476 70 E N 6.643 126.835 120.200 -0.013 0.000 2.089 70 E HA 0.345 4.694 4.350 -0.002 0.000 0.284 70 E C -1.434 175.156 176.600 -0.017 0.000 1.023 70 E CA -0.497 55.878 56.400 -0.042 0.000 0.819 70 E CB 1.221 30.853 29.700 -0.113 0.000 1.076 70 E HN 0.365 nan 8.360 nan 0.000 0.396 71 V N 5.208 125.128 119.914 0.011 0.000 2.398 71 V HA 0.318 4.437 4.120 -0.002 0.000 0.286 71 V C -0.133 175.971 176.094 0.017 0.000 1.026 71 V CA -0.435 61.884 62.300 0.032 0.000 0.868 71 V CB 1.466 33.312 31.823 0.038 0.000 0.982 71 V HN 0.763 nan 8.190 nan 0.000 0.443 72 Q N 3.429 123.244 119.800 0.024 0.000 2.456 72 Q HA 0.706 5.045 4.340 -0.002 0.000 0.284 72 Q C -1.217 174.802 176.000 0.031 0.000 1.061 72 Q CA -0.691 55.122 55.803 0.017 0.000 0.799 72 Q CB 3.178 31.918 28.738 0.003 0.000 1.445 72 Q HN 0.731 nan 8.270 nan 0.000 0.411 73 M N 1.930 121.543 119.600 0.021 0.000 2.267 73 M HA 0.450 4.928 4.480 -0.002 0.000 0.289 73 M C -2.211 174.094 176.300 0.009 0.000 1.043 73 M CA -0.338 54.974 55.300 0.020 0.000 0.928 73 M CB 1.714 34.324 32.600 0.016 0.000 1.613 73 M HN 0.605 nan 8.290 nan 0.000 0.450 74 D N 2.859 123.262 120.400 0.006 0.000 2.857 74 D HA 0.405 5.044 4.640 -0.002 0.000 0.227 74 D C -1.001 175.294 176.300 -0.007 0.000 1.192 74 D CA 0.090 54.089 54.000 -0.000 0.000 0.857 74 D CB 1.669 42.470 40.800 0.001 0.000 1.645 74 D HN 0.674 nan 8.370 nan 0.000 0.482 75 K N 1.981 122.375 120.400 -0.010 0.000 3.071 75 K HA -0.150 4.169 4.320 -0.002 0.000 0.265 75 K C 0.805 177.392 176.600 -0.021 0.000 1.060 75 K CA 0.835 57.113 56.287 -0.015 0.000 0.767 75 K CB -1.487 31.004 32.500 -0.016 0.000 1.241 75 K HN 0.890 nan 8.250 nan 0.000 0.486 76 G N -0.464 108.322 108.800 -0.024 0.000 2.162 76 G HA2 -0.301 3.657 3.960 -0.002 0.000 0.260 76 G HA3 -0.301 3.657 3.960 -0.002 0.000 0.260 76 G C 0.111 174.984 174.900 -0.045 0.000 0.976 76 G CA 0.435 45.511 45.100 -0.040 0.000 0.655 76 G HN 0.382 nan 8.290 nan 0.000 0.533 77 I N 0.613 121.167 120.570 -0.027 0.000 2.410 77 I HA 0.464 4.632 4.170 -0.002 0.000 0.286 77 I C -0.101 176.024 176.117 0.014 0.000 1.009 77 I CA -1.093 60.197 61.300 -0.017 0.000 1.111 77 I CB 1.663 39.643 38.000 -0.033 0.000 1.262 77 I HN 0.074 nan 8.210 nan 0.000 0.443 78 L N 6.592 127.848 121.223 0.054 0.000 2.290 78 L HA 0.509 4.847 4.340 -0.002 0.000 0.284 78 L C -0.033 176.937 176.870 0.167 0.000 1.078 78 L CA 0.629 55.531 54.840 0.102 0.000 0.815 78 L CB 1.384 43.512 42.059 0.115 0.000 1.162 78 L HN 0.574 nan 8.230 nan 0.000 0.435 79 S N 5.921 121.705 115.700 0.140 0.000 2.503 79 S HA 0.820 5.289 4.470 -0.002 0.000 0.301 79 S C -0.651 174.052 174.600 0.172 0.000 1.087 79 S CA -0.783 57.516 58.200 0.166 0.000 1.042 79 S CB 0.751 64.049 63.200 0.164 0.000 1.043 79 S HN 0.620 nan 8.310 nan 0.000 0.489 80 I N 1.758 122.466 120.570 0.229 0.000 2.582 80 I HA 0.769 4.937 4.170 -0.002 0.000 0.292 80 I C -0.713 175.470 176.117 0.111 0.000 1.066 80 I CA -0.945 60.483 61.300 0.213 0.000 1.053 80 I CB 1.989 40.197 38.000 0.346 0.000 1.241 80 I HN 0.695 nan 8.210 nan 0.000 0.421 81 R N 3.602 123.987 120.500 -0.192 0.000 2.707 81 R HA 0.864 5.202 4.340 -0.002 0.000 0.272 81 R C -0.883 174.840 176.300 -0.961 0.000 1.011 81 R CA -0.321 55.342 56.100 -0.729 0.000 0.893 81 R CB 2.530 32.406 30.300 -0.707 0.000 1.233 81 R HN 1.143 nan 8.270 nan 0.000 0.464 82 G N 1.263 109.221 108.800 -1.404 0.000 2.323 82 G HA2 0.268 4.227 3.960 -0.002 0.000 0.291 82 G HA3 0.268 4.227 3.960 -0.002 0.000 0.291 82 G C -1.915 172.708 174.900 -0.461 0.000 1.278 82 G CA -0.427 44.240 45.100 -0.722 0.000 0.860 82 G HN 0.642 nan 8.290 nan 0.000 0.504 83 E N -0.721 119.535 120.200 0.094 0.000 2.352 83 E HA 0.651 4.999 4.350 -0.002 0.000 0.280 83 E C -0.937 175.911 176.600 0.414 0.000 0.930 83 E CA -0.876 55.683 56.400 0.266 0.000 0.765 83 E CB 2.050 31.818 29.700 0.113 0.000 1.219 83 E HN 0.628 nan 8.360 nan 0.000 0.434 84 R N 3.378 124.170 120.500 0.487 0.000 2.494 84 R HA 0.371 4.709 4.340 -0.002 0.000 0.305 84 R C -0.760 175.669 176.300 0.215 0.000 0.959 84 R CA -0.855 55.435 56.100 0.316 0.000 0.864 84 R CB 0.911 31.324 30.300 0.189 0.000 1.159 84 R HN 0.427 nan 8.270 nan 0.000 0.446 85 K N 1.381 121.847 120.400 0.110 0.000 2.154 85 K HA 0.207 4.526 4.320 -0.002 0.000 0.264 85 K C -0.313 176.183 176.600 -0.173 0.000 1.008 85 K CA -0.231 56.068 56.287 0.020 0.000 0.937 85 K CB 1.609 34.109 32.500 0.000 0.000 1.002 85 K HN 0.544 nan 8.250 nan 0.000 0.469 86 S N 0.471 115.882 115.700 -0.482 0.000 2.536 86 S HA 0.216 4.685 4.470 -0.002 0.000 0.287 86 S C 0.325 174.659 174.600 -0.443 0.000 1.101 86 S CA -0.602 57.234 58.200 -0.608 0.000 0.950 86 S CB 1.026 63.504 63.200 -1.203 0.000 1.056 86 S HN 0.454 nan 8.310 nan 0.000 0.481 87 E N 1.665 121.729 120.200 -0.227 0.000 2.267 87 E HA -0.119 4.230 4.350 -0.002 0.000 0.197 87 E C 1.898 178.437 176.600 -0.102 0.000 0.998 87 E CA 1.567 57.937 56.400 -0.051 0.000 0.830 87 E CB -0.128 29.633 29.700 0.101 0.000 0.751 87 E HN 0.694 nan 8.360 nan 0.000 0.491 88 S N -0.194 115.195 115.700 -0.518 0.000 2.507 88 S HA -0.106 4.363 4.470 -0.002 0.000 0.235 88 S C 1.802 175.987 174.600 -0.693 0.000 0.988 88 S CA 0.925 58.412 58.200 -1.188 0.000 0.944 88 S CB -0.299 62.184 63.200 -1.196 0.000 0.762 88 S HN 0.275 nan 8.310 nan 0.000 0.526 89 S N -0.107 115.337 115.700 -0.426 0.000 2.558 89 S HA 0.160 4.629 4.470 -0.002 0.000 0.217 89 S C 0.532 175.078 174.600 -0.090 0.000 0.975 89 S CA -0.270 57.816 58.200 -0.190 0.000 0.912 89 S CB -0.388 62.753 63.200 -0.099 0.000 0.776 89 S HN 0.380 nan 8.310 nan 0.000 0.526 90 T N 3.546 118.061 114.554 -0.066 0.000 2.767 90 T HA 0.327 4.676 4.350 -0.002 0.000 0.288 90 T C -0.513 174.261 174.700 0.122 0.000 0.963 90 T CA -0.320 61.797 62.100 0.028 0.000 1.019 90 T CB 0.772 69.662 68.868 0.037 0.000 0.923 90 T HN 0.257 nan 8.240 nan 0.000 0.468 91 E N 1.501 121.762 120.200 0.101 0.000 2.297 91 E HA -0.183 4.166 4.350 -0.002 0.000 0.228 91 E C 1.114 177.861 176.600 0.245 0.000 1.213 91 E CA 0.650 57.133 56.400 0.137 0.000 0.712 91 E CB -2.372 27.403 29.700 0.125 0.000 1.202 91 E HN 0.804 nan 8.360 nan 0.000 0.376 92 T N 0.588 115.225 114.554 0.138 0.000 2.737 92 T HA -0.237 4.112 4.350 -0.002 0.000 0.269 92 T C 1.587 176.415 174.700 0.212 0.000 1.040 92 T CA 1.777 63.929 62.100 0.088 0.000 1.142 92 T CB -0.087 68.757 68.868 -0.040 0.000 0.861 92 T HN 0.496 nan 8.240 nan 0.000 0.456 93 E N 1.692 121.979 120.200 0.145 0.000 2.409 93 E HA -0.133 4.216 4.350 -0.002 0.000 0.198 93 E C 1.719 178.395 176.600 0.127 0.000 1.024 93 E CA 0.728 57.195 56.400 0.111 0.000 0.861 93 E CB -0.311 29.427 29.700 0.065 0.000 0.788 93 E HN 0.455 nan 8.360 nan 0.000 0.521 94 R N -0.225 120.379 120.500 0.173 0.000 2.297 94 R HA 0.200 4.539 4.340 -0.002 0.000 0.197 94 R C 0.056 176.346 176.300 -0.017 0.000 0.943 94 R CA -0.068 56.059 56.100 0.044 0.000 1.038 94 R CB 0.055 30.333 30.300 -0.036 0.000 0.957 94 R HN 0.091 nan 8.270 nan 0.000 0.484 95 F N 0.416 120.358 119.950 -0.014 0.000 2.394 95 F HA 0.025 4.551 4.527 -0.002 0.000 0.340 95 F C 1.638 177.433 175.800 -0.009 0.000 1.105 95 F CA -0.267 57.724 58.000 -0.015 0.000 1.124 95 F CB 1.634 40.623 39.000 -0.018 0.000 1.145 95 F HN -0.091 nan 8.300 nan 0.000 0.505 96 S N 2.528 118.299 115.700 0.118 0.000 2.524 96 S HA 0.237 4.706 4.470 -0.002 0.000 0.215 96 S C 0.375 175.031 174.600 0.093 0.000 0.986 96 S CA -0.373 57.871 58.200 0.073 0.000 0.911 96 S CB 0.218 63.427 63.200 0.015 0.000 0.805 96 S HN 0.691 nan 8.310 nan 0.000 0.501 97 R N 0.097 120.688 120.500 0.152 0.000 2.536 97 R HA 0.609 4.948 4.340 -0.002 0.000 0.269 97 R C -2.305 174.099 176.300 0.173 0.000 1.113 97 R CA -0.567 55.608 56.100 0.125 0.000 0.948 97 R CB 1.190 31.539 30.300 0.082 0.000 1.237 97 R HN 0.340 nan 8.270 nan 0.000 0.441 98 I N 4.007 124.631 120.570 0.089 0.000 2.534 98 I HA 0.254 4.423 4.170 -0.002 0.000 0.288 98 I C 0.304 176.431 176.117 0.018 0.000 1.077 98 I CA -0.252 61.066 61.300 0.030 0.000 1.051 98 I CB 2.281 40.239 38.000 -0.069 0.000 1.234 98 I HN 0.867 nan 8.210 nan 0.000 0.425 99 E N 3.773 123.982 120.200 0.014 0.000 2.642 99 E HA 0.223 4.571 4.350 -0.002 0.000 0.206 99 E C 0.007 176.609 176.600 0.002 0.000 0.939 99 E CA -0.610 55.798 56.400 0.013 0.000 1.372 99 E CB 0.375 30.087 29.700 0.020 0.000 1.334 99 E HN 0.415 nan 8.360 nan 0.000 0.709 100 R N 1.981 122.473 120.500 -0.013 0.000 2.537 100 R HA 0.257 4.596 4.340 -0.002 0.000 0.280 100 R C -0.135 176.136 176.300 -0.048 0.000 1.058 100 R CA -0.276 55.792 56.100 -0.054 0.000 1.057 100 R CB 0.583 30.832 30.300 -0.084 0.000 0.973 100 R HN 0.004 nan 8.270 nan 0.000 0.438 101 R N 2.907 123.297 120.500 -0.183 0.000 2.500 101 R HA 0.291 4.630 4.340 -0.002 0.000 0.275 101 R C -0.322 175.679 176.300 -0.499 0.000 1.051 101 R CA -0.314 55.635 56.100 -0.252 0.000 1.088 101 R CB 0.697 30.893 30.300 -0.173 0.000 1.063 101 R HN 0.698 nan 8.270 nan 0.000 0.511 102 Y N -2.908 117.137 120.300 -0.424 0.000 2.958 102 Y HA 0.644 5.192 4.550 -0.002 0.000 0.315 102 Y C 0.231 176.156 175.900 0.041 0.000 1.541 102 Y CA -0.616 57.253 58.100 -0.385 0.000 1.087 102 Y CB 0.511 38.795 38.460 -0.295 0.000 1.593 102 Y HN 0.865 nan 8.280 nan 0.000 0.446 103 G N 0.826 109.768 108.800 0.238 0.000 2.512 103 G HA2 0.215 4.174 3.960 -0.002 0.000 0.210 103 G HA3 0.215 4.174 3.960 -0.002 0.000 0.210 103 G C -0.719 174.396 174.900 0.358 0.000 1.295 103 G CA -0.500 44.703 45.100 0.170 0.000 0.934 103 G HN 1.631 nan 8.290 nan 0.000 0.554 104 S N -0.387 115.453 115.700 0.232 0.000 2.610 104 S HA 0.844 5.312 4.470 -0.002 0.000 0.273 104 S C -0.220 174.549 174.600 0.282 0.000 1.274 104 S CA 0.452 58.756 58.200 0.173 0.000 1.023 104 S CB 1.254 64.475 63.200 0.035 0.000 0.962 104 S HN 1.948 nan 8.310 nan 0.000 0.523 105 F N -1.447 118.549 119.950 0.075 0.000 2.613 105 F HA 0.724 5.250 4.527 -0.001 0.000 0.314 105 F C -0.654 175.157 175.800 0.018 0.000 1.075 105 F CA -1.083 56.901 58.000 -0.027 0.000 0.945 105 F CB 1.457 40.266 39.000 -0.319 0.000 1.310 105 F HN 0.886 nan 8.300 nan 0.000 0.467 106 H N 1.534 120.604 119.070 0.000 0.000 3.224 106 H HA 0.528 5.083 4.556 -0.002 0.000 0.331 106 H C -1.517 173.790 175.328 -0.035 0.000 1.002 106 H CA -0.817 55.178 56.048 -0.089 0.000 1.473 106 H CB 1.088 30.775 29.762 -0.126 0.000 1.830 106 H HN 0.848 nan 8.280 nan 0.000 0.485 107 R N 3.715 124.365 120.500 0.250 0.000 2.803 107 R HA 0.557 4.896 4.340 -0.002 0.000 0.276 107 R C -0.780 175.330 176.300 -0.316 0.000 0.978 107 R CA -1.100 54.914 56.100 -0.145 0.000 0.939 107 R CB 2.712 32.951 30.300 -0.102 0.000 1.179 107 R HN 0.536 nan 8.270 nan 0.000 0.472 108 R N 1.363 121.430 120.500 -0.721 0.000 2.621 108 R HA 0.445 4.784 4.340 -0.002 0.000 0.292 108 R C -1.339 174.386 176.300 -0.959 0.000 0.969 108 R CA -0.580 55.177 56.100 -0.571 0.000 0.887 108 R CB 1.573 31.652 30.300 -0.368 0.000 1.180 108 R HN 0.380 nan 8.270 nan 0.000 0.450 109 F N 1.354 121.283 119.950 -0.036 0.000 2.610 109 F HA 0.396 4.922 4.527 -0.001 0.000 0.355 109 F C 0.354 176.108 175.800 -0.076 0.000 1.140 109 F CA -0.944 57.025 58.000 -0.052 0.000 1.037 109 F CB 1.706 40.678 39.000 -0.046 0.000 1.287 109 F HN 0.573 nan 8.300 nan 0.000 0.457 110 A N 4.698 127.532 122.820 0.022 0.000 2.567 110 A HA 0.443 4.762 4.320 -0.002 0.000 0.240 110 A C -0.280 177.274 177.584 -0.049 0.000 1.053 110 A CA 0.277 52.302 52.037 -0.021 0.000 0.755 110 A CB 0.013 18.993 19.000 -0.033 0.000 0.978 110 A HN 0.800 nan 8.150 nan 0.000 0.507 111 L N 3.115 124.258 121.223 -0.133 0.000 2.313 111 L HA 0.480 4.819 4.340 -0.002 0.000 0.268 111 L C -2.060 174.644 176.870 -0.276 0.000 1.010 111 L CA -2.342 52.308 54.840 -0.317 0.000 0.814 111 L CB 1.362 43.084 42.059 -0.562 0.000 1.304 111 L HN 0.429 nan 8.230 nan 0.000 0.441 112 P HA 0.009 nan 4.420 nan 0.000 0.270 112 P C -0.308 176.946 177.300 -0.077 0.000 1.227 112 P CA -0.182 62.855 63.100 -0.106 0.000 0.788 112 P CB 0.476 32.217 31.700 0.068 0.000 0.926 113 D N -0.365 120.031 120.400 -0.006 0.000 2.263 113 D HA -0.127 4.512 4.640 -0.002 0.000 0.208 113 D C 1.734 178.058 176.300 0.040 0.000 0.971 113 D CA 1.378 55.382 54.000 0.006 0.000 0.867 113 D CB -0.474 40.334 40.800 0.013 0.000 0.929 113 D HN 0.379 nan 8.370 nan 0.000 0.492 114 S N 0.050 115.809 115.700 0.099 0.000 2.442 114 S HA -0.004 4.465 4.470 -0.002 0.000 0.236 114 S C 1.193 175.909 174.600 0.194 0.000 1.007 114 S CA 0.374 58.664 58.200 0.150 0.000 0.965 114 S CB -0.235 63.091 63.200 0.210 0.000 0.773 114 S HN 0.226 nan 8.310 nan 0.000 0.504 115 A N 1.787 124.698 122.820 0.151 0.000 2.440 115 A HA 0.398 4.717 4.320 -0.002 0.000 0.251 115 A C -0.026 177.598 177.584 0.067 0.000 1.089 115 A CA -0.279 51.835 52.037 0.128 0.000 0.779 115 A CB 0.103 18.983 19.000 -0.201 0.000 1.022 115 A HN 0.309 nan 8.150 nan 0.000 0.492 116 D N 2.525 122.976 120.400 0.085 0.000 2.454 116 D HA 0.496 5.135 4.640 -0.002 0.000 0.225 116 D C 1.057 177.382 176.300 0.040 0.000 1.081 116 D CA 0.318 54.346 54.000 0.047 0.000 0.864 116 D CB 1.244 42.068 40.800 0.040 0.000 1.040 116 D HN 0.465 nan 8.370 nan 0.000 0.517 117 A N 3.890 126.723 122.820 0.022 0.000 1.940 117 A HA -0.192 4.127 4.320 -0.002 0.000 0.219 117 A C 1.526 179.124 177.584 0.022 0.000 1.176 117 A CA 1.327 53.374 52.037 0.018 0.000 0.631 117 A CB -0.068 18.937 19.000 0.008 0.000 0.814 117 A HN 0.535 nan 8.150 nan 0.000 0.446 118 D N -0.735 119.677 120.400 0.021 0.000 2.347 118 D HA 0.025 4.664 4.640 -0.002 0.000 0.215 118 D C 1.618 177.934 176.300 0.025 0.000 0.976 118 D CA 1.120 55.131 54.000 0.019 0.000 0.884 118 D CB -0.286 40.523 40.800 0.015 0.000 0.915 118 D HN 0.467 nan 8.370 nan 0.000 0.526 119 G N 0.080 108.901 108.800 0.034 0.000 3.233 119 G HA2 0.158 4.116 3.960 -0.002 0.000 0.234 119 G HA3 0.158 4.116 3.960 -0.002 0.000 0.234 119 G C 0.645 175.578 174.900 0.054 0.000 1.137 119 G CA -0.361 44.764 45.100 0.043 0.000 0.763 119 G HN 0.145 nan 8.290 nan 0.000 0.549 120 I N 2.551 123.149 120.570 0.047 0.000 2.775 120 I HA 0.150 4.319 4.170 -0.002 0.000 0.290 120 I C 0.990 177.128 176.117 0.036 0.000 1.203 120 I CA 0.518 61.846 61.300 0.047 0.000 1.433 120 I CB 0.977 38.998 38.000 0.035 0.000 1.354 120 I HN 0.125 nan 8.210 nan 0.000 0.579 121 T N 3.011 117.582 114.554 0.030 0.000 2.916 121 T HA 0.890 5.238 4.350 -0.002 0.000 0.292 121 T C -0.717 173.982 174.700 -0.003 0.000 1.064 121 T CA -0.924 61.184 62.100 0.013 0.000 1.011 121 T CB 2.107 70.980 68.868 0.008 0.000 1.152 121 T HN 0.740 nan 8.240 nan 0.000 0.510 122 A N 0.398 123.216 122.820 -0.003 0.000 2.488 122 A HA 0.914 5.232 4.320 -0.002 0.000 0.298 122 A C -0.704 176.879 177.584 -0.001 0.000 1.044 122 A CA -0.654 51.379 52.037 -0.008 0.000 0.693 122 A CB 1.274 20.277 19.000 0.006 0.000 1.272 122 A HN 1.696 nan 8.150 nan 0.000 0.402 123 A N 0.860 123.677 122.820 -0.004 0.000 2.475 123 A HA 0.945 5.264 4.320 -0.002 0.000 0.301 123 A C -0.041 177.554 177.584 0.018 0.000 1.059 123 A CA -0.090 51.951 52.037 0.008 0.000 0.710 123 A CB 1.723 20.725 19.000 0.003 0.000 1.288 123 A HN 2.146 nan 8.150 nan 0.000 0.408 124 G N 0.091 108.907 108.800 0.028 0.000 2.519 124 G HA2 0.683 4.642 3.960 -0.002 0.000 0.307 124 G HA3 0.683 4.642 3.960 -0.002 0.000 0.307 124 G C -0.874 174.049 174.900 0.038 0.000 1.266 124 G CA -0.660 44.463 45.100 0.038 0.000 0.970 124 G HN 0.832 nan 8.290 nan 0.000 0.481 125 R N 0.621 121.146 120.500 0.042 0.000 2.536 125 R HA 0.248 4.586 4.340 -0.002 0.000 0.269 125 R C -0.098 176.225 176.300 0.038 0.000 1.113 125 R CA -0.602 55.520 56.100 0.037 0.000 0.948 125 R CB 0.623 30.942 30.300 0.033 0.000 1.237 125 R HN 0.812 nan 8.270 nan 0.000 0.441 126 N N 2.265 120.985 118.700 0.034 0.000 2.708 126 N HA -0.247 4.492 4.740 -0.002 0.000 0.249 126 N C 0.468 176.003 175.510 0.042 0.000 1.097 126 N CA 1.004 54.074 53.050 0.033 0.000 0.710 126 N CB -0.543 37.960 38.487 0.026 0.000 1.032 126 N HN 1.042 nan 8.380 nan 0.000 0.551 127 G N -2.166 106.664 108.800 0.051 0.000 2.148 127 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.254 127 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.254 127 G C 0.062 175.001 174.900 0.065 0.000 0.981 127 G CA 0.296 45.436 45.100 0.066 0.000 0.670 127 G HN 0.397 nan 8.290 nan 0.000 0.528 128 V N 1.010 120.958 119.914 0.058 0.000 2.394 128 V HA 0.665 4.784 4.120 -0.002 0.000 0.282 128 V C 0.368 176.499 176.094 0.063 0.000 1.031 128 V CA -0.760 61.579 62.300 0.065 0.000 0.881 128 V CB 1.637 33.509 31.823 0.080 0.000 0.982 128 V HN 0.403 nan 8.190 nan 0.000 0.451 129 L N 4.851 126.103 121.223 0.049 0.000 2.282 129 L HA 0.538 4.877 4.340 -0.002 0.000 0.288 129 L C -0.022 176.855 176.870 0.012 0.000 1.033 129 L CA 0.206 55.066 54.840 0.034 0.000 0.807 129 L CB 1.359 43.436 42.059 0.030 0.000 1.209 129 L HN 0.811 nan 8.230 nan 0.000 0.423 130 E N 5.699 125.892 120.200 -0.011 0.000 2.129 130 E HA 0.425 4.774 4.350 -0.002 0.000 0.268 130 E C -1.349 175.170 176.600 -0.136 0.000 0.900 130 E CA -0.478 55.858 56.400 -0.105 0.000 0.755 130 E CB 0.906 30.581 29.700 -0.040 0.000 1.117 130 E HN 0.661 nan 8.360 nan 0.000 0.410 131 I N 4.881 125.337 120.570 -0.190 0.000 2.354 131 I HA 0.379 4.547 4.170 -0.002 0.000 0.292 131 I C 0.004 176.044 176.117 -0.130 0.000 0.989 131 I CA -0.762 60.469 61.300 -0.115 0.000 1.188 131 I CB 1.430 39.383 38.000 -0.077 0.000 1.342 131 I HN 0.404 nan 8.210 nan 0.000 0.457 132 R N 6.513 126.970 120.500 -0.071 0.000 2.338 132 R HA 0.645 4.983 4.340 -0.002 0.000 0.317 132 R C -1.255 175.096 176.300 0.084 0.000 0.968 132 R CA -0.775 55.309 56.100 -0.028 0.000 0.849 132 R CB 1.655 31.892 30.300 -0.106 0.000 1.128 132 R HN 0.428 nan 8.270 nan 0.000 0.448 133 I N 4.846 125.519 120.570 0.171 0.000 2.382 133 I HA 0.286 4.455 4.170 -0.002 0.000 0.285 133 I C -2.133 174.146 176.117 0.271 0.000 1.007 133 I CA -2.469 58.949 61.300 0.197 0.000 1.142 133 I CB 1.558 39.664 38.000 0.177 0.000 1.289 133 I HN 0.380 nan 8.210 nan 0.000 0.453 134 P HA 0.199 nan 4.420 nan 0.000 0.274 134 P C -0.742 176.572 177.300 0.023 0.000 1.231 134 P CA -0.550 62.545 63.100 -0.007 0.000 0.790 134 P CB 0.864 32.546 31.700 -0.030 0.000 0.951 135 K N 1.849 122.199 120.400 -0.084 0.000 2.154 135 K HA 0.289 4.607 4.320 -0.002 0.000 0.264 135 K C 0.696 177.290 176.600 -0.010 0.000 1.008 135 K CA -0.525 55.771 56.287 0.015 0.000 0.937 135 K CB 0.747 33.206 32.500 -0.067 0.000 1.002 135 K HN 0.358 nan 8.250 nan 0.000 0.469 136 R N 1.894 122.410 120.500 0.027 0.000 2.539 136 R HA 0.147 4.486 4.340 -0.002 0.000 0.275 136 R C -2.130 174.166 176.300 -0.007 0.000 1.077 136 R CA -1.666 54.439 56.100 0.010 0.000 1.097 136 R CB -0.189 30.124 30.300 0.023 0.000 1.018 136 R HN 0.409 nan 8.270 nan 0.000 0.483 137 P HA -0.029 nan 4.420 nan 0.000 0.267 137 P C -0.747 176.550 177.300 -0.006 0.000 1.200 137 P CA 0.042 63.133 63.100 -0.015 0.000 0.772 137 P CB 0.523 32.215 31.700 -0.013 0.000 0.855 138 A N 2.493 125.309 122.820 -0.007 0.000 2.520 138 A HA 0.434 4.753 4.320 -0.002 0.000 0.235 138 A C 0.790 178.374 177.584 0.000 0.000 1.065 138 A CA 0.248 52.285 52.037 -0.001 0.000 0.764 138 A CB -0.385 18.613 19.000 -0.003 0.000 1.002 138 A HN 0.664 nan 8.150 nan 0.000 0.502 139 A N 0.000 122.822 122.820 0.004 0.000 2.254 139 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 139 A CA 0.000 52.039 52.037 0.003 0.000 0.836 139 A CB 0.000 19.003 19.000 0.005 0.000 0.831 139 A HN 0.000 nan 8.150 nan 0.000 0.486