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 3gw1_1_A DATA FIRST_RESID 38 DATA SEQUENCE PSLYRVLILN DDYTPMEFVV YVLERFFNKS REDATRIMLH VHQNGVGVCG DATA SEQUENCE VYTYEVAETK VAQVIDSARR HQHPLQCTME KD 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 38 P HA 0.000 nan 4.420 nan 0.000 0.216 38 P C 0.000 177.343 177.300 0.071 0.000 1.155 38 P CA 0.000 63.138 63.100 0.064 0.000 0.800 38 P CB 0.000 31.733 31.700 0.056 0.000 0.726 39 S N 1.288 117.037 115.700 0.082 0.000 2.603 39 S HA 0.669 5.144 4.470 0.008 0.000 0.268 39 S C 0.224 174.907 174.600 0.138 0.000 1.317 39 S CA -0.320 57.912 58.200 0.054 0.000 1.012 39 S CB 0.401 63.599 63.200 -0.003 0.000 0.926 39 S HN 0.316 nan 8.310 nan 0.000 0.539 40 L N 2.098 123.348 121.223 0.044 0.000 2.304 40 L HA 0.619 4.964 4.340 0.008 0.000 0.268 40 L C -1.398 175.491 176.870 0.033 0.000 1.010 40 L CA -0.985 53.950 54.840 0.157 0.000 0.813 40 L CB 1.225 43.332 42.059 0.081 0.000 1.315 40 L HN 0.662 nan 8.230 nan 0.000 0.445 41 Y N -0.281 120.086 120.300 0.112 0.000 2.457 41 Y HA 0.422 4.977 4.550 0.008 0.000 0.343 41 Y C -0.341 175.627 175.900 0.115 0.000 0.994 41 Y CA -0.860 57.315 58.100 0.125 0.000 1.031 41 Y CB 1.804 40.390 38.460 0.211 0.000 1.246 41 Y HN 0.341 nan 8.280 nan 0.000 0.449 42 R N 1.743 122.351 120.500 0.179 0.000 2.357 42 R HA 0.592 4.937 4.340 0.008 0.000 0.296 42 R C -1.152 175.256 176.300 0.178 0.000 1.052 42 R CA -0.825 55.345 56.100 0.117 0.000 0.988 42 R CB 1.127 31.450 30.300 0.038 0.000 1.025 42 R HN 0.331 nan 8.270 nan 0.000 0.469 43 V N 5.713 125.736 119.914 0.182 0.000 2.347 43 V HA 0.328 4.453 4.120 0.008 0.000 0.280 43 V C -0.006 176.134 176.094 0.077 0.000 1.021 43 V CA -0.556 61.868 62.300 0.207 0.000 0.847 43 V CB 1.025 33.091 31.823 0.404 0.000 0.990 43 V HN 0.530 nan 8.190 nan 0.000 0.444 44 L N 6.089 127.351 121.223 0.066 0.000 2.322 44 L HA 0.748 5.093 4.340 0.008 0.000 0.269 44 L C -0.320 176.562 176.870 0.020 0.000 1.012 44 L CA -0.830 54.020 54.840 0.017 0.000 0.815 44 L CB 1.914 43.994 42.059 0.034 0.000 1.295 44 L HN 0.579 nan 8.230 nan 0.000 0.438 45 I N -0.352 120.216 120.570 -0.004 0.000 2.646 45 I HA 0.605 4.780 4.170 0.008 0.000 0.299 45 I C -0.985 175.148 176.117 0.026 0.000 1.036 45 I CA -0.870 60.442 61.300 0.019 0.000 1.074 45 I CB 1.896 39.900 38.000 0.006 0.000 1.258 45 I HN 0.400 nan 8.210 nan 0.000 0.430 46 L N 3.194 124.439 121.223 0.037 0.000 2.334 46 L HA 0.446 4.791 4.340 0.008 0.000 0.275 46 L C -0.076 176.811 176.870 0.029 0.000 1.036 46 L CA -0.609 54.248 54.840 0.029 0.000 0.807 46 L CB 1.327 43.406 42.059 0.034 0.000 1.231 46 L HN 0.641 nan 8.230 nan 0.000 0.438 47 N N 0.979 119.681 118.700 0.003 0.000 2.520 47 N HA 0.218 4.963 4.740 0.008 0.000 0.273 47 N C -1.187 174.322 175.510 -0.001 0.000 1.155 47 N CA -0.174 52.868 53.050 -0.013 0.000 0.967 47 N CB 0.723 39.166 38.487 -0.073 0.000 1.092 47 N HN 0.689 nan 8.380 nan 0.000 0.457 48 D N -0.152 120.260 120.400 0.019 0.000 2.566 48 D HA 0.350 4.995 4.640 0.008 0.000 0.254 48 D C -0.569 175.711 176.300 -0.034 0.000 1.090 48 D CA -0.643 53.383 54.000 0.043 0.000 1.034 48 D CB 0.916 41.803 40.800 0.145 0.000 1.434 48 D HN 0.253 nan 8.370 nan 0.000 0.509 49 D N -1.265 119.049 120.400 -0.143 0.000 2.349 49 D HA 0.064 4.709 4.640 0.008 0.000 0.214 49 D C 0.202 176.163 176.300 -0.563 0.000 1.063 49 D CA 0.498 54.233 54.000 -0.443 0.000 0.847 49 D CB 0.348 40.735 40.800 -0.687 0.000 0.933 49 D HN 0.437 nan 8.370 nan 0.000 0.513 50 Y N 0.040 120.365 120.300 0.041 0.000 2.589 50 Y HA 0.119 4.675 4.550 0.008 0.000 0.271 50 Y C 1.139 177.062 175.900 0.039 0.000 1.107 50 Y CA -0.109 58.021 58.100 0.050 0.000 1.273 50 Y CB -0.058 38.439 38.460 0.061 0.000 1.266 50 Y HN -0.292 nan 8.280 nan 0.000 0.504 51 T N 4.848 119.498 114.554 0.161 0.000 2.867 51 T HA 0.112 4.467 4.350 0.008 0.000 0.297 51 T C -2.371 172.304 174.700 -0.042 0.000 0.989 51 T CA -0.878 61.220 62.100 -0.003 0.000 1.159 51 T CB 0.404 69.327 68.868 0.091 0.000 0.928 51 T HN -0.102 nan 8.240 nan 0.000 0.538 52 P HA 0.155 nan 4.420 nan 0.000 0.269 52 P C 1.035 178.354 177.300 0.030 0.000 1.209 52 P CA -0.166 62.907 63.100 -0.045 0.000 0.776 52 P CB 0.458 32.119 31.700 -0.064 0.000 0.876 53 M N 0.817 120.439 119.600 0.036 0.000 2.159 53 M HA -0.188 4.296 4.480 0.008 0.000 0.263 53 M C 1.679 178.015 176.300 0.060 0.000 1.063 53 M CA 1.783 57.105 55.300 0.037 0.000 1.110 53 M CB -0.446 32.151 32.600 -0.004 0.000 1.374 53 M HN 0.411 nan 8.290 nan 0.000 0.411 54 E N 0.407 120.653 120.200 0.078 0.000 2.106 54 E HA -0.157 4.198 4.350 0.008 0.000 0.192 54 E C 1.604 178.309 176.600 0.176 0.000 0.984 54 E CA 1.160 57.624 56.400 0.107 0.000 0.806 54 E CB -0.251 29.508 29.700 0.097 0.000 0.750 54 E HN 0.432 nan 8.360 nan 0.000 0.458 55 F N -0.191 119.772 119.950 0.021 0.000 2.206 55 F HA -0.099 4.432 4.527 0.006 0.000 0.298 55 F C 1.761 177.644 175.800 0.137 0.000 1.090 55 F CA 0.899 58.931 58.000 0.054 0.000 1.323 55 F CB -0.216 38.735 39.000 -0.082 0.000 1.028 55 F HN -0.086 nan 8.300 nan 0.000 0.492 56 V N -0.544 119.354 119.914 -0.027 0.000 2.358 56 V HA -0.263 3.862 4.120 0.008 0.000 0.246 56 V C 2.429 178.494 176.094 -0.048 0.000 1.047 56 V CA 1.600 63.844 62.300 -0.092 0.000 1.035 56 V CB -1.042 30.789 31.823 0.013 0.000 0.658 56 V HN 0.247 nan 8.190 nan 0.000 0.452 57 V N -0.579 119.346 119.914 0.019 0.000 2.358 57 V HA -0.276 3.849 4.120 0.008 0.000 0.246 57 V C 2.285 178.410 176.094 0.052 0.000 1.047 57 V CA 2.362 64.684 62.300 0.038 0.000 1.035 57 V CB -0.773 31.082 31.823 0.054 0.000 0.658 57 V HN 0.693 nan 8.190 nan 0.000 0.452 58 Y N 0.384 120.651 120.300 -0.055 0.000 2.165 58 Y HA -0.227 4.327 4.550 0.007 0.000 0.286 58 Y C 2.336 178.186 175.900 -0.083 0.000 1.155 58 Y CA 1.927 59.996 58.100 -0.053 0.000 1.164 58 Y CB -0.381 38.077 38.460 -0.003 0.000 0.978 58 Y HN 0.027 nan 8.280 nan 0.000 0.513 59 V N 0.545 120.332 119.914 -0.211 0.000 2.295 59 V HA -0.317 3.808 4.120 0.008 0.000 0.246 59 V C 2.458 178.632 176.094 0.134 0.000 1.049 59 V CA 2.183 64.429 62.300 -0.090 0.000 1.024 59 V CB -0.682 31.040 31.823 -0.169 0.000 0.648 59 V HN 0.479 nan 8.190 nan 0.000 0.447 60 L N -0.523 120.788 121.223 0.146 0.000 2.046 60 L HA -0.204 4.141 4.340 0.008 0.000 0.208 60 L C 2.532 179.498 176.870 0.160 0.000 1.077 60 L CA 1.754 56.767 54.840 0.289 0.000 0.747 60 L CB -0.632 41.489 42.059 0.104 0.000 0.896 60 L HN 0.369 nan 8.230 nan 0.000 0.432 61 E N -0.393 119.806 120.200 -0.002 0.000 2.110 61 E HA -0.262 4.093 4.350 0.008 0.000 0.193 61 E C 2.267 178.767 176.600 -0.167 0.000 0.988 61 E CA 1.173 57.536 56.400 -0.062 0.000 0.804 61 E CB 0.006 29.662 29.700 -0.074 0.000 0.745 61 E HN 0.357 nan 8.360 nan 0.000 0.458 62 R N -0.420 119.869 120.500 -0.351 0.000 2.105 62 R HA -0.001 4.344 4.340 0.008 0.000 0.214 62 R C 1.459 177.353 176.300 -0.676 0.000 1.091 62 R CA 0.746 56.469 56.100 -0.629 0.000 1.007 62 R CB 0.113 29.739 30.300 -1.123 0.000 0.912 62 R HN 0.047 nan 8.270 nan 0.000 0.450 63 F N -1.347 118.401 119.950 -0.337 0.000 2.717 63 F HA 0.275 4.809 4.527 0.012 0.000 0.295 63 F C 0.612 175.971 175.800 -0.736 0.000 1.117 63 F CA 0.073 57.736 58.000 -0.561 0.000 1.361 63 F CB 0.594 39.145 39.000 -0.748 0.000 1.112 63 F HN -0.057 nan 8.300 nan 0.000 0.594 64 F N -0.963 119.035 119.950 0.080 0.000 2.746 64 F HA 0.245 4.776 4.527 0.006 0.000 0.320 64 F C 0.536 176.374 175.800 0.064 0.000 1.097 64 F CA -0.589 57.475 58.000 0.107 0.000 1.195 64 F CB -0.441 38.632 39.000 0.122 0.000 1.056 64 F HN -0.160 nan 8.300 nan 0.000 0.562 65 N N 1.206 119.971 118.700 0.108 0.000 2.780 65 N HA -0.174 4.571 4.740 0.008 0.000 0.247 65 N C -0.961 174.590 175.510 0.067 0.000 1.076 65 N CA 0.200 53.282 53.050 0.053 0.000 0.688 65 N CB -0.358 38.165 38.487 0.059 0.000 0.957 65 N HN -0.059 nan 8.380 nan 0.000 0.551 66 K N 0.308 120.749 120.400 0.068 0.000 2.123 66 K HA 0.392 4.717 4.320 0.008 0.000 0.259 66 K C 0.683 177.294 176.600 0.018 0.000 0.960 66 K CA -0.490 55.825 56.287 0.046 0.000 0.872 66 K CB 1.454 33.985 32.500 0.053 0.000 1.079 66 K HN 0.313 nan 8.250 nan 0.000 0.440 67 S N 0.993 116.700 115.700 0.012 0.000 2.596 67 S HA 0.101 4.576 4.470 0.008 0.000 0.260 67 S C 1.082 175.687 174.600 0.007 0.000 1.336 67 S CA -0.309 57.895 58.200 0.006 0.000 0.993 67 S CB 0.987 64.189 63.200 0.004 0.000 0.923 67 S HN 0.657 nan 8.310 nan 0.000 0.567 68 R N -0.201 120.303 120.500 0.007 0.000 2.276 68 R HA -0.015 4.329 4.340 0.008 0.000 0.203 68 R C 1.821 178.127 176.300 0.009 0.000 1.017 68 R CA 0.978 57.084 56.100 0.011 0.000 1.010 68 R CB -0.257 30.052 30.300 0.015 0.000 0.900 68 R HN 0.855 nan 8.270 nan 0.000 0.469 69 E N 0.873 121.077 120.200 0.005 0.000 2.051 69 E HA -0.135 4.220 4.350 0.008 0.000 0.189 69 E C 1.126 177.726 176.600 0.000 0.000 0.979 69 E CA 1.626 58.028 56.400 0.003 0.000 0.803 69 E CB -0.019 29.682 29.700 0.001 0.000 0.761 69 E HN 0.171 nan 8.360 nan 0.000 0.451 70 D N 0.204 120.603 120.400 -0.001 0.000 2.117 70 D HA -0.126 4.519 4.640 0.008 0.000 0.197 70 D C 1.799 178.095 176.300 -0.006 0.000 0.987 70 D CA 1.611 55.607 54.000 -0.007 0.000 0.829 70 D CB -0.596 40.200 40.800 -0.006 0.000 0.961 70 D HN 0.302 nan 8.370 nan 0.000 0.460 71 A N 0.413 123.236 122.820 0.004 0.000 1.892 71 A HA -0.227 4.098 4.320 0.008 0.000 0.218 71 A C 2.377 179.966 177.584 0.008 0.000 1.188 71 A CA 2.515 54.557 52.037 0.009 0.000 0.631 71 A CB -1.113 17.897 19.000 0.017 0.000 0.822 71 A HN 0.255 nan 8.150 nan 0.000 0.447 72 T N -0.784 113.775 114.554 0.009 0.000 2.759 72 T HA -0.170 4.185 4.350 0.008 0.000 0.269 72 T C 2.017 176.724 174.700 0.011 0.000 1.042 72 T CA 1.577 63.682 62.100 0.008 0.000 1.140 72 T CB -0.264 68.607 68.868 0.005 0.000 0.864 72 T HN 0.633 nan 8.240 nan 0.000 0.455 73 R N 0.904 121.409 120.500 0.007 0.000 2.075 73 R HA -0.042 4.303 4.340 0.008 0.000 0.230 73 R C 2.404 178.725 176.300 0.034 0.000 1.140 73 R CA 1.613 57.722 56.100 0.014 0.000 0.928 73 R CB -0.547 29.749 30.300 -0.006 0.000 0.834 73 R HN 0.350 nan 8.270 nan 0.000 0.429 74 I N 1.155 121.728 120.570 0.004 0.000 2.194 74 I HA -0.335 3.840 4.170 0.008 0.000 0.246 74 I C 2.823 178.979 176.117 0.066 0.000 1.093 74 I CA 1.289 62.592 61.300 0.006 0.000 1.355 74 I CB -0.393 37.572 38.000 -0.059 0.000 1.046 74 I HN 0.427 nan 8.210 nan 0.000 0.413 75 M N 1.015 120.639 119.600 0.041 0.000 2.086 75 M HA -0.203 4.282 4.480 0.008 0.000 0.261 75 M C 2.358 178.704 176.300 0.077 0.000 1.067 75 M CA 2.095 57.425 55.300 0.050 0.000 1.116 75 M CB -0.542 32.075 32.600 0.028 0.000 1.348 75 M HN 0.218 nan 8.290 nan 0.000 0.407 76 L N -0.735 120.525 121.223 0.061 0.000 2.056 76 L HA -0.245 4.100 4.340 0.008 0.000 0.207 76 L C 2.629 179.564 176.870 0.108 0.000 1.078 76 L CA 1.727 56.602 54.840 0.058 0.000 0.749 76 L CB -1.111 40.962 42.059 0.022 0.000 0.901 76 L HN 0.450 nan 8.230 nan 0.000 0.433 77 H N -0.270 118.814 119.070 0.023 0.000 2.289 77 H HA -0.188 4.373 4.556 0.008 0.000 0.296 77 H C 2.129 177.473 175.328 0.025 0.000 1.091 77 H CA 2.331 58.389 56.048 0.017 0.000 1.274 77 H CB -0.180 29.578 29.762 -0.007 0.000 1.364 77 H HN -0.005 nan 8.280 nan 0.000 0.490 78 V N 0.487 120.429 119.914 0.046 0.000 2.332 78 V HA -0.304 3.821 4.120 0.008 0.000 0.248 78 V C 2.338 178.406 176.094 -0.043 0.000 1.055 78 V CA 2.368 64.656 62.300 -0.021 0.000 1.038 78 V CB -0.863 30.998 31.823 0.063 0.000 0.651 78 V HN 0.650 nan 8.190 nan 0.000 0.450 79 H N -0.135 118.899 119.070 -0.060 0.000 2.426 79 H HA -0.190 4.372 4.556 0.008 0.000 0.298 79 H C 2.296 177.577 175.328 -0.078 0.000 1.107 79 H CA 2.166 58.182 56.048 -0.055 0.000 1.298 79 H CB 0.185 29.927 29.762 -0.034 0.000 1.377 79 H HN 0.525 nan 8.280 nan 0.000 0.519 80 Q N -1.247 118.532 119.800 -0.034 0.000 2.324 80 Q HA -0.006 4.339 4.340 0.008 0.000 0.207 80 Q C 1.748 177.653 176.000 -0.158 0.000 0.928 80 Q CA 0.736 56.490 55.803 -0.081 0.000 0.890 80 Q CB 0.289 29.013 28.738 -0.024 0.000 1.001 80 Q HN 0.365 nan 8.270 nan 0.000 0.517 81 N N -0.395 118.154 118.700 -0.251 0.000 2.395 81 N HA -0.042 4.703 4.740 0.008 0.000 0.175 81 N C 1.076 176.486 175.510 -0.167 0.000 1.029 81 N CA 1.372 54.265 53.050 -0.261 0.000 0.897 81 N CB 0.465 38.648 38.487 -0.506 0.000 0.991 81 N HN 0.326 nan 8.380 nan 0.000 0.441 82 G N -1.142 107.566 108.800 -0.152 0.000 2.258 82 G HA2 -0.210 3.755 3.960 0.008 0.000 0.233 82 G HA3 -0.210 3.755 3.960 0.008 0.000 0.233 82 G C -0.124 174.742 174.900 -0.057 0.000 1.006 82 G CA 0.436 45.477 45.100 -0.098 0.000 0.620 82 G HN 0.541 nan 8.290 nan 0.000 0.511 83 V N -0.275 119.606 119.914 -0.056 0.000 3.120 83 V HA 0.881 5.006 4.120 0.008 0.000 0.303 83 V C -0.189 175.945 176.094 0.067 0.000 1.238 83 V CA 0.604 62.906 62.300 0.002 0.000 1.008 83 V CB 2.100 33.931 31.823 0.013 0.000 1.064 83 V HN 1.735 nan 8.190 nan 0.000 0.434 84 G N 2.742 111.598 108.800 0.093 0.000 2.742 84 G HA2 0.555 4.520 3.960 0.008 0.000 0.296 84 G HA3 0.555 4.520 3.960 0.008 0.000 0.296 84 G C -1.581 173.322 174.900 0.006 0.000 1.436 84 G CA -0.467 44.724 45.100 0.152 0.000 0.928 84 G HN 0.847 nan 8.290 nan 0.000 0.520 85 V N 1.065 120.949 119.914 -0.050 0.000 2.508 85 V HA 0.119 4.244 4.120 0.008 0.000 0.281 85 V C 1.069 177.043 176.094 -0.200 0.000 1.041 85 V CA -0.332 61.905 62.300 -0.104 0.000 1.016 85 V CB 0.854 32.617 31.823 -0.099 0.000 0.984 85 V HN 0.959 nan 8.190 nan 0.000 0.478 86 C N 3.548 122.663 119.300 -0.309 0.000 2.492 86 C HA 0.497 4.962 4.460 0.008 0.000 0.279 86 C C 1.277 176.035 174.990 -0.387 0.000 1.335 86 C CA 0.561 59.190 59.018 -0.649 0.000 1.734 86 C CB -0.790 25.995 27.740 -1.592 0.000 2.027 86 C HN 1.063 nan 8.230 nan 0.000 0.496 87 G N -1.123 107.585 108.800 -0.155 0.000 2.451 87 G HA2 0.510 4.475 3.960 0.008 0.000 0.292 87 G HA3 0.510 4.475 3.960 0.008 0.000 0.292 87 G C -2.039 172.654 174.900 -0.343 0.000 1.427 87 G CA -0.180 44.815 45.100 -0.175 0.000 0.792 87 G HN -0.028 nan 8.290 nan 0.000 0.498 88 V N 0.675 120.156 119.914 -0.722 0.000 2.525 88 V HA 0.744 4.869 4.120 0.008 0.000 0.299 88 V C -1.105 174.580 176.094 -0.681 0.000 1.034 88 V CA -0.626 61.391 62.300 -0.473 0.000 0.863 88 V CB 0.697 32.391 31.823 -0.215 0.000 0.999 88 V HN 0.737 nan 8.190 nan 0.000 0.423 89 Y N 0.530 120.909 120.300 0.131 0.000 2.669 89 Y HA 0.636 5.190 4.550 0.008 0.000 0.335 89 Y C 0.854 176.851 175.900 0.163 0.000 1.116 89 Y CA -1.227 56.947 58.100 0.122 0.000 1.081 89 Y CB 1.215 39.737 38.460 0.103 0.000 1.297 89 Y HN 0.658 nan 8.280 nan 0.000 0.484 90 T N -2.207 112.536 114.554 0.315 0.000 2.855 90 T HA -0.074 4.281 4.350 0.008 0.000 0.314 90 T C 0.748 175.615 174.700 0.278 0.000 1.077 90 T CA -0.143 62.119 62.100 0.271 0.000 1.095 90 T CB 0.387 69.364 68.868 0.182 0.000 0.987 90 T HN 0.661 nan 8.240 nan 0.000 0.546 91 Y N 2.513 122.867 120.300 0.091 0.000 2.002 91 Y HA -0.291 4.261 4.550 0.004 0.000 0.268 91 Y C 2.548 178.368 175.900 -0.134 0.000 1.177 91 Y CA 2.584 60.565 58.100 -0.198 0.000 1.111 91 Y CB -0.622 37.646 38.460 -0.321 0.000 0.952 91 Y HN 0.880 nan 8.280 nan 0.000 0.491 92 E N -0.873 119.179 120.200 -0.246 0.000 2.107 92 E HA -0.107 4.248 4.350 0.008 0.000 0.191 92 E C 2.373 178.835 176.600 -0.229 0.000 0.982 92 E CA 1.487 57.669 56.400 -0.364 0.000 0.809 92 E CB -1.177 28.402 29.700 -0.201 0.000 0.756 92 E HN 0.421 nan 8.360 nan 0.000 0.459 93 V N 2.326 122.172 119.914 -0.114 0.000 2.332 93 V HA -0.263 3.862 4.120 0.008 0.000 0.248 93 V C 2.717 178.691 176.094 -0.200 0.000 1.055 93 V CA 2.062 64.281 62.300 -0.136 0.000 1.038 93 V CB -0.924 30.870 31.823 -0.048 0.000 0.651 93 V HN 0.419 nan 8.190 nan 0.000 0.450 94 A N -0.888 121.901 122.820 -0.051 0.000 1.902 94 A HA -0.254 4.071 4.320 0.008 0.000 0.217 94 A C 2.239 179.772 177.584 -0.086 0.000 1.181 94 A CA 1.899 53.963 52.037 0.044 0.000 0.623 94 A CB -0.492 18.651 19.000 0.240 0.000 0.818 94 A HN 0.591 nan 8.150 nan 0.000 0.443 95 E N -0.771 119.285 120.200 -0.240 0.000 2.077 95 E HA -0.142 4.213 4.350 0.008 0.000 0.193 95 E C 2.079 178.561 176.600 -0.197 0.000 0.989 95 E CA 1.698 57.930 56.400 -0.280 0.000 0.800 95 E CB -0.198 29.192 29.700 -0.517 0.000 0.746 95 E HN 0.706 nan 8.360 nan 0.000 0.452 96 T N 0.959 115.390 114.554 -0.204 0.000 2.867 96 T HA -0.101 4.254 4.350 0.008 0.000 0.268 96 T C 1.696 176.289 174.700 -0.178 0.000 1.057 96 T CA 0.899 62.896 62.100 -0.172 0.000 1.136 96 T CB -0.041 68.729 68.868 -0.164 0.000 0.874 96 T HN 0.092 nan 8.240 nan 0.000 0.466 97 K N 0.606 120.880 120.400 -0.211 0.000 2.155 97 K HA 0.066 4.391 4.320 0.008 0.000 0.203 97 K C 2.314 178.818 176.600 -0.160 0.000 1.052 97 K CA 0.567 56.705 56.287 -0.247 0.000 0.948 97 K CB -0.231 32.080 32.500 -0.316 0.000 0.728 97 K HN 0.171 nan 8.250 nan 0.000 0.448 98 V N 1.398 121.269 119.914 -0.072 0.000 2.358 98 V HA -0.220 3.905 4.120 0.008 0.000 0.246 98 V C 2.333 178.382 176.094 -0.075 0.000 1.047 98 V CA 2.021 64.305 62.300 -0.026 0.000 1.035 98 V CB -0.527 31.300 31.823 0.008 0.000 0.658 98 V HN 0.316 nan 8.190 nan 0.000 0.452 99 A N -0.804 121.959 122.820 -0.096 0.000 1.930 99 A HA -0.266 4.059 4.320 0.008 0.000 0.217 99 A C 2.152 179.665 177.584 -0.119 0.000 1.175 99 A CA 1.787 53.771 52.037 -0.088 0.000 0.627 99 A CB -0.439 18.512 19.000 -0.083 0.000 0.815 99 A HN 0.607 nan 8.150 nan 0.000 0.443 100 Q N -0.650 119.038 119.800 -0.186 0.000 2.224 100 Q HA -0.052 4.293 4.340 0.008 0.000 0.203 100 Q C 1.976 177.672 176.000 -0.507 0.000 0.970 100 Q CA 1.345 56.987 55.803 -0.269 0.000 0.865 100 Q CB -0.152 28.441 28.738 -0.240 0.000 0.922 100 Q HN 0.501 nan 8.270 nan 0.000 0.445 101 V N 0.461 120.095 119.914 -0.467 0.000 2.488 101 V HA -0.193 3.931 4.120 0.008 0.000 0.246 101 V C 1.998 178.012 176.094 -0.133 0.000 1.046 101 V CA 1.018 63.071 62.300 -0.412 0.000 1.053 101 V CB -0.269 31.432 31.823 -0.203 0.000 0.679 101 V HN 0.350 nan 8.190 nan 0.000 0.458 102 I N 0.565 121.092 120.570 -0.072 0.000 2.133 102 I HA -0.182 3.993 4.170 0.008 0.000 0.238 102 I C 2.448 178.579 176.117 0.024 0.000 1.074 102 I CA 1.949 63.251 61.300 0.003 0.000 1.342 102 I CB -1.239 36.763 38.000 0.002 0.000 1.053 102 I HN 0.380 nan 8.210 nan 0.000 0.404 103 D N 0.612 121.010 120.400 -0.004 0.000 2.133 103 D HA -0.216 4.428 4.640 0.008 0.000 0.195 103 D C 2.392 178.748 176.300 0.094 0.000 0.997 103 D CA 1.957 55.975 54.000 0.029 0.000 0.840 103 D CB 0.065 40.872 40.800 0.012 0.000 0.947 103 D HN 0.193 nan 8.370 nan 0.000 0.452 104 S N -0.946 114.816 115.700 0.102 0.000 2.355 104 S HA -0.070 4.405 4.470 0.008 0.000 0.222 104 S C 2.130 176.997 174.600 0.446 0.000 1.031 104 S CA 1.547 59.929 58.200 0.304 0.000 0.993 104 S CB -0.560 62.794 63.200 0.257 0.000 0.859 104 S HN 0.350 nan 8.310 nan 0.000 0.453 105 A N 2.137 125.158 122.820 0.334 0.000 1.972 105 A HA -0.056 4.269 4.320 0.008 0.000 0.219 105 A C 2.168 179.866 177.584 0.190 0.000 1.169 105 A CA 1.226 53.483 52.037 0.368 0.000 0.635 105 A CB -0.523 18.657 19.000 0.300 0.000 0.810 105 A HN 0.504 nan 8.150 nan 0.000 0.446 106 R N -0.377 120.203 120.500 0.135 0.000 2.236 106 R HA 0.064 4.409 4.340 0.008 0.000 0.208 106 R C 1.893 178.207 176.300 0.023 0.000 1.036 106 R CA 0.856 56.990 56.100 0.057 0.000 1.001 106 R CB -0.496 29.829 30.300 0.042 0.000 0.896 106 R HN 0.600 nan 8.270 nan 0.000 0.464 107 R N -0.558 119.984 120.500 0.070 0.000 2.112 107 R HA 0.035 4.380 4.340 0.008 0.000 0.216 107 R C 1.337 177.546 176.300 -0.151 0.000 1.080 107 R CA 0.670 56.758 56.100 -0.020 0.000 0.996 107 R CB -0.119 30.184 30.300 0.006 0.000 0.902 107 R HN 0.323 nan 8.270 nan 0.000 0.449 108 H N 0.869 119.832 119.070 -0.179 0.000 2.556 108 H HA 0.085 4.645 4.556 0.007 0.000 0.268 108 H C 0.070 175.004 175.328 -0.658 0.000 0.996 108 H CA 0.399 56.190 56.048 -0.428 0.000 1.157 108 H CB -0.013 29.343 29.762 -0.677 0.000 1.355 108 H HN 0.128 nan 8.280 nan 0.000 0.597 109 Q N 0.289 119.910 119.800 -0.298 0.000 2.475 109 Q HA -0.197 4.148 4.340 0.008 0.000 0.280 109 Q C -0.841 174.938 176.000 -0.368 0.000 1.234 109 Q CA 0.279 55.913 55.803 -0.282 0.000 0.873 109 Q CB -1.429 27.156 28.738 -0.256 0.000 1.256 109 Q HN 0.638 nan 8.270 nan 0.000 0.475 110 H N -0.405 118.611 119.070 -0.090 0.000 2.533 110 H HA 0.276 4.836 4.556 0.007 0.000 0.343 110 H C -1.776 173.574 175.328 0.037 0.000 1.160 110 H CA -2.193 53.824 56.048 -0.051 0.000 1.218 110 H CB 1.314 30.989 29.762 -0.146 0.000 1.566 110 H HN -0.031 nan 8.280 nan 0.000 0.522 111 P HA 0.063 nan 4.420 nan 0.000 0.254 111 P C 0.040 177.439 177.300 0.166 0.000 1.620 111 P CA -0.458 62.728 63.100 0.145 0.000 1.050 111 P CB -0.065 31.699 31.700 0.108 0.000 1.539 112 L N 1.254 122.610 121.223 0.222 0.000 2.615 112 L HA -0.010 4.334 4.340 0.008 0.000 0.271 112 L C 0.377 177.329 176.870 0.138 0.000 1.183 112 L CA 1.016 55.975 54.840 0.197 0.000 0.933 112 L CB -0.267 41.957 42.059 0.274 0.000 1.199 112 L HN 0.065 nan 8.230 nan 0.000 0.487 113 Q N 4.875 124.738 119.800 0.104 0.000 2.256 113 Q HA 0.334 4.679 4.340 0.008 0.000 0.254 113 Q C -0.839 175.203 176.000 0.071 0.000 0.916 113 Q CA -0.229 55.621 55.803 0.079 0.000 0.932 113 Q CB 1.879 30.657 28.738 0.066 0.000 1.207 113 Q HN 0.777 nan 8.270 nan 0.000 0.426 114 C N 2.179 121.518 119.300 0.065 0.000 2.608 114 C HA 0.767 5.232 4.460 0.008 0.000 0.325 114 C C -0.265 174.766 174.990 0.067 0.000 1.147 114 C CA -0.001 59.058 59.018 0.068 0.000 1.359 114 C CB 1.639 29.424 27.740 0.076 0.000 1.912 114 C HN 0.976 nan 8.230 nan 0.000 0.466 115 T N 4.915 119.515 114.554 0.078 0.000 2.671 115 T HA 0.736 5.091 4.350 0.008 0.000 0.300 115 T C -0.830 173.938 174.700 0.114 0.000 1.238 115 T CA -0.368 61.783 62.100 0.085 0.000 1.020 115 T CB 1.616 70.528 68.868 0.075 0.000 1.503 115 T HN 1.041 nan 8.240 nan 0.000 0.497 116 M N 0.573 120.256 119.600 0.138 0.000 2.775 116 M HA 0.927 5.412 4.480 0.008 0.000 0.296 116 M C -1.179 175.247 176.300 0.210 0.000 1.248 116 M CA -0.758 54.660 55.300 0.196 0.000 0.800 116 M CB 2.201 34.949 32.600 0.246 0.000 1.765 116 M HN 0.672 nan 8.290 nan 0.000 0.472 117 E N 0.305 120.664 120.200 0.265 0.000 2.552 117 E HA 0.244 4.599 4.350 0.008 0.000 0.297 117 E C -1.776 174.849 176.600 0.043 0.000 1.038 117 E CA -0.633 55.874 56.400 0.179 0.000 0.856 117 E CB 1.914 31.664 29.700 0.083 0.000 1.222 117 E HN 0.702 nan 8.360 nan 0.000 0.422 118 K N 2.659 122.945 120.400 -0.189 0.000 2.466 118 K HA -0.044 4.281 4.320 0.008 0.000 0.278 118 K C -0.103 176.317 176.600 -0.300 0.000 1.048 118 K CA 0.493 56.419 56.287 -0.602 0.000 1.088 118 K CB 0.207 32.401 32.500 -0.510 0.000 0.884 118 K HN 0.428 nan 8.250 nan 0.000 0.478 119 D N 0.000 120.232 120.400 -0.280 0.000 6.856 119 D HA 0.000 4.645 4.640 0.008 0.000 0.175 119 D CA 0.000 53.914 54.000 -0.143 0.000 0.868 119 D CB 0.000 40.745 40.800 -0.092 0.000 0.688 119 D HN 0.000 nan 8.370 nan 0.000 0.683