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 3dab_1_A DATA FIRST_RESID 23 DATA SEQUENCE QINQVRPKLP LLKILHAAGA QGEMFTVKEV MHYLGQYIMV KQLYDQQEQH DATA SEQUENCE MVYCGGDLLG ELLGRQSFSV KDPSPLYDML RKNLVTLXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXI 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 23 Q HA 0.000 nan 4.340 nan 0.000 0.214 23 Q C 0.000 176.003 176.000 0.006 0.000 1.003 23 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 23 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 24 I N 0.382 120.954 120.570 0.004 0.000 2.202 24 I HA -0.053 4.115 4.170 -0.003 0.000 0.242 24 I C 0.712 176.839 176.117 0.016 0.000 1.091 24 I CA 1.048 62.353 61.300 0.009 0.000 1.368 24 I CB -1.154 36.849 38.000 0.006 0.000 1.058 24 I HN 0.543 nan 8.210 nan 0.000 0.410 25 N N 1.298 120.002 118.700 0.006 0.000 2.467 25 N HA 0.067 4.805 4.740 -0.003 0.000 0.262 25 N C 0.890 176.416 175.510 0.027 0.000 1.234 25 N CA 0.122 53.181 53.050 0.016 0.000 0.952 25 N CB 1.224 39.697 38.487 -0.023 0.000 1.158 25 N HN 0.302 nan 8.380 nan 0.000 0.463 26 Q N -0.368 119.463 119.800 0.051 0.000 2.511 26 Q HA 0.172 4.510 4.340 -0.003 0.000 0.236 26 Q C 0.065 176.097 176.000 0.053 0.000 0.893 26 Q CA 0.309 56.142 55.803 0.050 0.000 0.947 26 Q CB 0.820 29.596 28.738 0.063 0.000 1.110 26 Q HN 0.578 nan 8.270 nan 0.000 0.591 27 V N -1.870 118.091 119.914 0.078 0.000 3.078 27 V HA 0.614 4.732 4.120 -0.003 0.000 0.311 27 V C -1.238 174.913 176.094 0.094 0.000 1.138 27 V CA -1.272 61.076 62.300 0.080 0.000 1.007 27 V CB 2.374 34.252 31.823 0.091 0.000 1.045 27 V HN 0.098 nan 8.190 nan 0.000 0.432 28 R N 2.791 123.332 120.500 0.068 0.000 2.360 28 R HA 0.620 4.958 4.340 -0.003 0.000 0.318 28 R C -2.882 173.459 176.300 0.070 0.000 0.950 28 R CA -1.974 54.166 56.100 0.067 0.000 0.837 28 R CB 2.283 32.596 30.300 0.023 0.000 1.165 28 R HN 0.643 nan 8.270 nan 0.000 0.458 29 P HA 0.110 nan 4.420 nan 0.000 0.275 29 P C -0.930 176.371 177.300 0.001 0.000 1.227 29 P CA -0.265 62.856 63.100 0.035 0.000 0.781 29 P CB 0.759 32.467 31.700 0.013 0.000 0.906 30 K N 1.551 121.940 120.400 -0.019 0.000 2.180 30 K HA 0.061 4.380 4.320 -0.003 0.000 0.251 30 K C 1.288 177.863 176.600 -0.043 0.000 1.014 30 K CA -0.603 55.669 56.287 -0.025 0.000 0.913 30 K CB 0.070 32.555 32.500 -0.025 0.000 1.008 30 K HN 0.266 nan 8.250 nan 0.000 0.490 31 L N 3.891 125.094 121.223 -0.034 0.000 2.010 31 L HA -0.197 4.141 4.340 -0.003 0.000 0.219 31 L C -0.957 175.876 176.870 -0.062 0.000 1.077 31 L CA 2.151 56.967 54.840 -0.040 0.000 0.773 31 L CB -0.916 41.131 42.059 -0.020 0.000 0.892 31 L HN 0.658 nan 8.230 nan 0.000 0.436 32 P HA -0.165 nan 4.420 nan 0.000 0.218 32 P C 2.019 179.246 177.300 -0.122 0.000 1.149 32 P CA 1.172 64.228 63.100 -0.074 0.000 0.817 32 P CB -0.129 31.535 31.700 -0.061 0.000 0.785 33 L N -0.602 120.544 121.223 -0.128 0.000 2.109 33 L HA -0.044 4.294 4.340 -0.003 0.000 0.207 33 L C 2.375 179.117 176.870 -0.214 0.000 1.086 33 L CA 1.349 56.085 54.840 -0.173 0.000 0.760 33 L CB -1.724 40.252 42.059 -0.138 0.000 0.910 33 L HN -0.169 nan 8.230 nan 0.000 0.437 34 L N -0.240 120.868 121.223 -0.192 0.000 2.042 34 L HA -0.238 4.100 4.340 -0.003 0.000 0.210 34 L C 2.461 179.080 176.870 -0.418 0.000 1.076 34 L CA 1.865 56.518 54.840 -0.311 0.000 0.749 34 L CB -0.687 41.230 42.059 -0.237 0.000 0.893 34 L HN 0.245 nan 8.230 nan 0.000 0.432 35 K N -0.505 119.763 120.400 -0.220 0.000 2.063 35 K HA -0.198 4.121 4.320 -0.003 0.000 0.208 35 K C 2.119 178.647 176.600 -0.120 0.000 1.048 35 K CA 2.015 58.239 56.287 -0.105 0.000 0.928 35 K CB -0.408 32.067 32.500 -0.043 0.000 0.713 35 K HN 0.379 nan 8.250 nan 0.000 0.442 36 I N 1.160 121.581 120.570 -0.249 0.000 2.179 36 I HA -0.296 3.872 4.170 -0.003 0.000 0.242 36 I C 2.225 178.166 176.117 -0.293 0.000 1.088 36 I CA 1.236 62.260 61.300 -0.459 0.000 1.357 36 I CB -0.214 37.353 38.000 -0.721 0.000 1.051 36 I HN 0.125 nan 8.210 nan 0.000 0.409 37 L N -0.501 120.554 121.223 -0.280 0.000 2.056 37 L HA -0.233 4.106 4.340 -0.003 0.000 0.207 37 L C 2.543 179.331 176.870 -0.136 0.000 1.078 37 L CA 1.559 56.245 54.840 -0.257 0.000 0.749 37 L CB -1.032 40.757 42.059 -0.450 0.000 0.901 37 L HN 0.328 nan 8.230 nan 0.000 0.433 38 H N -0.382 118.617 119.070 -0.117 0.000 2.352 38 H HA -0.162 4.393 4.556 -0.003 0.000 0.299 38 H C 2.347 177.668 175.328 -0.012 0.000 1.097 38 H CA 0.780 56.790 56.048 -0.063 0.000 1.311 38 H CB 0.041 29.794 29.762 -0.016 0.000 1.377 38 H HN 0.405 nan 8.280 nan 0.000 0.504 39 A N 1.032 123.953 122.820 0.167 0.000 1.978 39 A HA -0.111 4.207 4.320 -0.003 0.000 0.220 39 A C 2.380 180.087 177.584 0.205 0.000 1.170 39 A CA 1.401 53.555 52.037 0.195 0.000 0.636 39 A CB -0.597 18.582 19.000 0.299 0.000 0.810 39 A HN 0.479 nan 8.150 nan 0.000 0.448 40 A N -2.182 120.767 122.820 0.215 0.000 2.251 40 A HA 0.428 4.746 4.320 -0.003 0.000 0.209 40 A C 1.675 179.378 177.584 0.199 0.000 1.187 40 A CA 1.176 53.349 52.037 0.226 0.000 0.823 40 A CB -0.681 18.492 19.000 0.288 0.000 0.846 40 A HN 1.841 nan 8.150 nan 0.000 0.486 41 G N -2.154 106.696 108.800 0.084 0.000 2.163 41 G HA2 0.152 4.110 3.960 -0.003 0.000 0.213 41 G HA3 0.152 4.110 3.960 -0.003 0.000 0.213 41 G C 0.373 175.168 174.900 -0.174 0.000 0.991 41 G CA 0.079 45.210 45.100 0.051 0.000 0.653 41 G HN 1.494 nan 8.290 nan 0.000 0.518 42 A N 0.030 122.517 122.820 -0.556 0.000 2.462 42 A HA 0.639 4.958 4.320 -0.003 0.000 0.243 42 A C 0.468 178.005 177.584 -0.079 0.000 1.076 42 A CA 0.448 51.979 52.037 -0.843 0.000 0.773 42 A CB 0.334 18.733 19.000 -1.003 0.000 1.010 42 A HN 0.486 nan 8.150 nan 0.000 0.493 43 Q N 0.651 120.490 119.800 0.064 0.000 2.337 43 Q HA 0.568 4.907 4.340 -0.003 0.000 0.266 43 Q C 0.366 176.453 176.000 0.147 0.000 1.023 43 Q CA 0.139 55.997 55.803 0.092 0.000 0.829 43 Q CB 2.038 30.798 28.738 0.037 0.000 1.306 43 Q HN 1.664 nan 8.270 nan 0.000 0.449 44 G N 1.773 110.622 108.800 0.083 0.000 2.627 44 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.214 44 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.214 44 G C -0.231 174.687 174.900 0.030 0.000 1.331 44 G CA 0.053 45.137 45.100 -0.028 0.000 0.891 44 G HN 0.808 nan 8.290 nan 0.000 0.539 45 E N -1.756 118.301 120.200 -0.237 0.000 2.801 45 E HA 0.479 4.828 4.350 -0.003 0.000 0.212 45 E C 0.373 176.772 176.600 -0.335 0.000 0.963 45 E CA -0.297 56.008 56.400 -0.158 0.000 1.247 45 E CB 0.392 30.117 29.700 0.042 0.000 1.076 45 E HN 0.546 nan 8.360 nan 0.000 0.504 46 M N 0.913 120.103 119.600 -0.683 0.000 2.530 46 M HA 0.591 5.069 4.480 -0.003 0.000 0.307 46 M C -1.527 174.278 176.300 -0.825 0.000 1.161 46 M CA -0.713 54.294 55.300 -0.488 0.000 0.903 46 M CB 1.923 34.390 32.600 -0.221 0.000 1.711 46 M HN -0.029 nan 8.290 nan 0.000 0.451 47 F N -1.095 118.873 119.950 0.030 0.000 2.662 47 F HA 0.546 5.071 4.527 -0.003 0.000 0.312 47 F C 0.358 176.188 175.800 0.049 0.000 1.113 47 F CA -0.859 57.172 58.000 0.052 0.000 0.951 47 F CB 1.695 40.736 39.000 0.067 0.000 1.344 47 F HN 0.542 nan 8.300 nan 0.000 0.462 48 T N -1.681 113.034 114.554 0.269 0.000 2.882 48 T HA 0.353 4.701 4.350 -0.003 0.000 0.287 48 T C 0.861 175.663 174.700 0.171 0.000 1.014 48 T CA -0.654 61.548 62.100 0.169 0.000 1.049 48 T CB 1.258 70.201 68.868 0.124 0.000 1.001 48 T HN 0.360 nan 8.240 nan 0.000 0.525 49 V N 1.279 121.263 119.914 0.117 0.000 2.407 49 V HA -0.140 3.978 4.120 -0.003 0.000 0.248 49 V C 3.031 179.179 176.094 0.090 0.000 1.055 49 V CA 2.030 64.389 62.300 0.098 0.000 1.049 49 V CB -1.119 30.754 31.823 0.083 0.000 0.662 49 V HN 1.002 nan 8.190 nan 0.000 0.455 50 K N -0.099 120.352 120.400 0.085 0.000 2.074 50 K HA -0.249 4.070 4.320 -0.003 0.000 0.209 50 K C 2.057 178.707 176.600 0.082 0.000 1.048 50 K CA 2.179 58.508 56.287 0.070 0.000 0.926 50 K CB -0.493 32.035 32.500 0.048 0.000 0.713 50 K HN 0.777 nan 8.250 nan 0.000 0.444 51 E N -0.422 119.855 120.200 0.128 0.000 2.072 51 E HA -0.107 4.241 4.350 -0.003 0.000 0.191 51 E C 2.106 178.802 176.600 0.160 0.000 0.985 51 E CA 1.471 57.987 56.400 0.193 0.000 0.801 51 E CB -0.180 29.738 29.700 0.362 0.000 0.750 51 E HN 0.279 nan 8.360 nan 0.000 0.452 52 V N 1.389 121.338 119.914 0.059 0.000 2.287 52 V HA -0.306 3.812 4.120 -0.003 0.000 0.248 52 V C 2.343 178.433 176.094 -0.007 0.000 1.053 52 V CA 1.510 63.785 62.300 -0.042 0.000 1.027 52 V CB -0.375 31.428 31.823 -0.033 0.000 0.646 52 V HN 0.341 nan 8.190 nan 0.000 0.447 53 M N -0.487 119.125 119.600 0.020 0.000 2.117 53 M HA -0.167 4.312 4.480 -0.003 0.000 0.262 53 M C 2.236 178.539 176.300 0.004 0.000 1.065 53 M CA 2.194 57.498 55.300 0.008 0.000 1.114 53 M CB -1.563 31.057 32.600 0.034 0.000 1.361 53 M HN 0.586 nan 8.290 nan 0.000 0.408 54 H N -0.069 118.945 119.070 -0.093 0.000 2.290 54 H HA -0.193 4.361 4.556 -0.004 0.000 0.298 54 H C 1.736 176.939 175.328 -0.209 0.000 1.087 54 H CA 2.263 58.196 56.048 -0.193 0.000 1.291 54 H CB -0.350 29.209 29.762 -0.338 0.000 1.369 54 H HN 0.287 nan 8.280 nan 0.000 0.492 55 Y N -0.089 120.127 120.300 -0.139 0.000 2.293 55 Y HA -0.106 4.443 4.550 -0.002 0.000 0.291 55 Y C 2.735 178.557 175.900 -0.129 0.000 1.137 55 Y CA 0.910 58.898 58.100 -0.188 0.000 1.202 55 Y CB -0.338 38.041 38.460 -0.134 0.000 0.990 55 Y HN 0.261 nan 8.280 nan 0.000 0.537 56 L N -0.891 120.339 121.223 0.012 0.000 2.046 56 L HA -0.159 4.179 4.340 -0.003 0.000 0.208 56 L C 2.461 179.369 176.870 0.062 0.000 1.077 56 L CA 1.605 56.451 54.840 0.009 0.000 0.747 56 L CB -0.873 41.159 42.059 -0.045 0.000 0.896 56 L HN 0.376 nan 8.230 nan 0.000 0.432 57 G N -1.267 107.525 108.800 -0.015 0.000 2.418 57 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.217 57 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.217 57 G C 1.404 176.286 174.900 -0.029 0.000 1.158 57 G CA 0.173 45.260 45.100 -0.021 0.000 0.771 57 G HN 0.316 nan 8.290 nan 0.000 0.545 58 Q N -0.438 119.292 119.800 -0.118 0.000 2.050 58 Q HA -0.140 4.199 4.340 -0.003 0.000 0.202 58 Q C 2.170 178.208 176.000 0.063 0.000 0.980 58 Q CA 1.281 57.037 55.803 -0.078 0.000 0.840 58 Q CB -0.625 28.023 28.738 -0.151 0.000 0.898 58 Q HN 0.656 nan 8.270 nan 0.000 0.424 59 Y N 1.222 121.521 120.300 -0.002 0.000 2.081 59 Y HA -0.265 4.282 4.550 -0.004 0.000 0.280 59 Y C 2.174 178.100 175.900 0.043 0.000 1.163 59 Y CA 1.767 59.882 58.100 0.025 0.000 1.135 59 Y CB -0.434 38.038 38.460 0.020 0.000 0.970 59 Y HN 0.025 nan 8.280 nan 0.000 0.498 60 I N -0.456 120.221 120.570 0.177 0.000 2.208 60 I HA -0.387 3.781 4.170 -0.003 0.000 0.245 60 I C 2.649 178.837 176.117 0.117 0.000 1.097 60 I CA 1.664 63.038 61.300 0.124 0.000 1.363 60 I CB -0.389 37.725 38.000 0.190 0.000 1.051 60 I HN 0.373 nan 8.210 nan 0.000 0.413 61 M N -0.159 119.510 119.600 0.116 0.000 2.086 61 M HA -0.176 4.302 4.480 -0.003 0.000 0.261 61 M C 2.222 178.586 176.300 0.107 0.000 1.067 61 M CA 1.718 57.121 55.300 0.172 0.000 1.116 61 M CB -0.095 32.543 32.600 0.063 0.000 1.348 61 M HN 0.113 nan 8.290 nan 0.000 0.407 62 V N -0.557 119.360 119.914 0.004 0.000 3.052 62 V HA -0.108 4.010 4.120 -0.003 0.000 0.254 62 V C 1.926 177.954 176.094 -0.111 0.000 1.100 62 V CA 0.972 63.252 62.300 -0.034 0.000 1.112 62 V CB -0.582 31.228 31.823 -0.022 0.000 0.738 62 V HN 0.316 nan 8.190 nan 0.000 0.469 63 K N 0.042 120.312 120.400 -0.217 0.000 2.486 63 K HA 0.069 4.387 4.320 -0.003 0.000 0.194 63 K C 0.520 177.007 176.600 -0.189 0.000 1.033 63 K CA 0.055 56.183 56.287 -0.265 0.000 1.004 63 K CB -0.166 32.034 32.500 -0.499 0.000 0.798 63 K HN 0.567 nan 8.250 nan 0.000 0.495 64 Q N 0.443 120.148 119.800 -0.158 0.000 2.452 64 Q HA -0.184 4.155 4.340 -0.003 0.000 0.318 64 Q C 0.453 176.261 176.000 -0.321 0.000 1.386 64 Q CA 0.138 55.763 55.803 -0.297 0.000 0.872 64 Q CB -1.882 26.682 28.738 -0.289 0.000 1.151 64 Q HN 0.308 nan 8.270 nan 0.000 0.417 65 L N -0.572 120.549 121.223 -0.170 0.000 2.418 65 L HA 0.011 4.349 4.340 -0.003 0.000 0.218 65 L C 1.106 177.953 176.870 -0.038 0.000 1.125 65 L CA 0.249 55.048 54.840 -0.069 0.000 0.835 65 L CB -0.303 41.770 42.059 0.023 0.000 0.953 65 L HN 0.402 nan 8.230 nan 0.000 0.454 66 Y N -1.068 119.214 120.300 -0.030 0.000 2.326 66 Y HA 0.254 4.803 4.550 -0.001 0.000 0.333 66 Y C 0.294 176.205 175.900 0.019 0.000 1.240 66 Y CA -1.604 56.464 58.100 -0.053 0.000 1.365 66 Y CB 0.031 38.442 38.460 -0.081 0.000 1.289 66 Y HN -0.103 nan 8.280 nan 0.000 0.548 67 D N 2.658 123.168 120.400 0.182 0.000 2.343 67 D HA -0.009 4.630 4.640 -0.003 0.000 0.255 67 D C 0.451 176.855 176.300 0.174 0.000 1.187 67 D CA 0.140 54.224 54.000 0.140 0.000 0.875 67 D CB 1.329 42.262 40.800 0.221 0.000 1.136 67 D HN 0.882 nan 8.370 nan 0.000 0.469 68 Q N 2.645 122.474 119.800 0.047 0.000 2.152 68 Q HA -0.275 4.063 4.340 -0.003 0.000 0.206 68 Q C 2.309 178.387 176.000 0.129 0.000 0.985 68 Q CA 3.012 58.888 55.803 0.122 0.000 0.863 68 Q CB -0.091 28.661 28.738 0.023 0.000 0.904 68 Q HN 0.742 nan 8.270 nan 0.000 0.422 69 Q N 0.550 120.401 119.800 0.084 0.000 2.137 69 Q HA -0.002 4.336 4.340 -0.003 0.000 0.198 69 Q C 0.547 176.603 176.000 0.094 0.000 0.960 69 Q CA 1.505 57.352 55.803 0.072 0.000 0.847 69 Q CB 0.029 28.795 28.738 0.047 0.000 0.915 69 Q HN 0.457 nan 8.270 nan 0.000 0.448 70 E N -0.205 120.061 120.200 0.110 0.000 2.795 70 E HA 0.230 4.578 4.350 -0.003 0.000 0.226 70 E C -0.044 176.609 176.600 0.089 0.000 1.088 70 E CA -0.205 56.267 56.400 0.119 0.000 0.812 70 E CB 0.484 30.235 29.700 0.086 0.000 1.328 70 E HN 0.537 nan 8.360 nan 0.000 0.410 71 Q N 1.100 120.979 119.800 0.132 0.000 2.444 71 Q HA -0.081 4.257 4.340 -0.003 0.000 0.206 71 Q C 1.411 177.414 176.000 0.005 0.000 0.948 71 Q CA 0.399 56.251 55.803 0.082 0.000 0.946 71 Q CB 0.133 28.860 28.738 -0.019 0.000 1.027 71 Q HN 0.644 nan 8.270 nan 0.000 0.513 72 H N -1.138 117.891 119.070 -0.069 0.000 2.529 72 H HA 0.084 4.640 4.556 -0.001 0.000 0.277 72 H C 0.293 175.500 175.328 -0.201 0.000 0.999 72 H CA 0.188 56.166 56.048 -0.116 0.000 1.256 72 H CB 0.082 29.795 29.762 -0.080 0.000 1.402 72 H HN 0.068 nan 8.280 nan 0.000 0.566 73 M N 2.389 121.615 119.600 -0.624 0.000 2.108 73 M HA 0.242 4.720 4.480 -0.003 0.000 0.354 73 M C -0.709 175.267 176.300 -0.540 0.000 1.229 73 M CA -0.709 54.183 55.300 -0.680 0.000 1.081 73 M CB 1.942 34.154 32.600 -0.646 0.000 1.606 73 M HN -0.131 nan 8.290 nan 0.000 0.467 74 V N 5.449 124.912 119.914 -0.752 0.000 2.384 74 V HA 0.302 4.420 4.120 -0.003 0.000 0.287 74 V C -0.921 174.843 176.094 -0.551 0.000 1.020 74 V CA -0.636 61.328 62.300 -0.560 0.000 0.850 74 V CB 0.904 32.259 31.823 -0.781 0.000 0.987 74 V HN 0.607 nan 8.190 nan 0.000 0.436 75 Y N 3.712 123.957 120.300 -0.092 0.000 2.434 75 Y HA 0.305 4.854 4.550 -0.002 0.000 0.341 75 Y C 1.193 177.102 175.900 0.015 0.000 0.965 75 Y CA -0.703 57.376 58.100 -0.036 0.000 1.205 75 Y CB 0.976 39.403 38.460 -0.056 0.000 1.121 75 Y HN 0.846 nan 8.280 nan 0.000 0.507 76 C N -0.735 118.661 119.300 0.162 0.000 3.183 76 C HA 0.495 4.954 4.460 -0.003 0.000 0.285 76 C C 1.346 176.414 174.990 0.130 0.000 1.313 76 C CA -0.621 58.494 59.018 0.161 0.000 1.711 76 C CB -0.965 26.901 27.740 0.210 0.000 2.135 76 C HN 0.943 nan 8.230 nan 0.000 0.651 77 G N 0.443 109.320 108.800 0.129 0.000 2.305 77 G HA2 0.412 4.370 3.960 -0.003 0.000 0.243 77 G HA3 0.412 4.370 3.960 -0.003 0.000 0.243 77 G C 1.214 176.156 174.900 0.071 0.000 1.288 77 G CA 0.759 45.915 45.100 0.094 0.000 0.901 77 G HN 1.731 nan 8.290 nan 0.000 0.516 78 G N 1.749 110.582 108.800 0.056 0.000 2.179 78 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.260 78 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.260 78 G C 0.190 175.122 174.900 0.053 0.000 0.977 78 G CA 0.699 45.825 45.100 0.043 0.000 0.641 78 G HN 1.001 nan 8.290 nan 0.000 0.533 79 D N -1.279 119.165 120.400 0.074 0.000 2.228 79 D HA 0.592 5.231 4.640 -0.003 0.000 0.247 79 D C 1.428 177.783 176.300 0.093 0.000 0.995 79 D CA -0.668 53.393 54.000 0.101 0.000 0.903 79 D CB 0.985 41.872 40.800 0.146 0.000 1.205 79 D HN 0.030 nan 8.370 nan 0.000 0.459 80 L N 3.218 124.500 121.223 0.098 0.000 2.127 80 L HA -0.047 4.291 4.340 -0.003 0.000 0.211 80 L C 1.634 178.515 176.870 0.018 0.000 1.089 80 L CA 1.549 56.416 54.840 0.046 0.000 0.757 80 L CB -0.741 41.336 42.059 0.029 0.000 0.899 80 L HN 0.640 nan 8.230 nan 0.000 0.434 81 L N -0.263 120.993 121.223 0.056 0.000 2.046 81 L HA -0.027 4.311 4.340 -0.003 0.000 0.208 81 L C 2.336 179.222 176.870 0.027 0.000 1.077 81 L CA 2.113 56.967 54.840 0.023 0.000 0.747 81 L CB -1.475 40.668 42.059 0.140 0.000 0.896 81 L HN 0.298 nan 8.230 nan 0.000 0.432 82 G N -1.237 107.605 108.800 0.070 0.000 2.418 82 G HA2 -0.208 3.751 3.960 -0.003 0.000 0.217 82 G HA3 -0.208 3.751 3.960 -0.003 0.000 0.217 82 G C 1.390 176.304 174.900 0.024 0.000 1.158 82 G CA 0.566 45.702 45.100 0.059 0.000 0.771 82 G HN 0.448 nan 8.290 nan 0.000 0.545 83 E N 0.447 120.658 120.200 0.019 0.000 2.049 83 E HA -0.135 4.214 4.350 -0.003 0.000 0.198 83 E C 2.629 179.219 176.600 -0.017 0.000 1.007 83 E CA 0.759 57.161 56.400 0.003 0.000 0.809 83 E CB -0.443 29.258 29.700 0.002 0.000 0.749 83 E HN 0.413 nan 8.360 nan 0.000 0.450 84 L N 0.386 121.589 121.223 -0.034 0.000 2.046 84 L HA -0.183 4.156 4.340 -0.003 0.000 0.208 84 L C 2.625 179.452 176.870 -0.071 0.000 1.077 84 L CA 0.855 55.659 54.840 -0.059 0.000 0.747 84 L CB -0.257 41.749 42.059 -0.087 0.000 0.896 84 L HN 0.112 nan 8.230 nan 0.000 0.432 85 L N -0.646 120.529 121.223 -0.081 0.000 2.291 85 L HA 0.013 4.351 4.340 -0.003 0.000 0.214 85 L C 1.283 178.119 176.870 -0.056 0.000 1.120 85 L CA 0.621 55.398 54.840 -0.105 0.000 0.799 85 L CB -0.579 41.391 42.059 -0.148 0.000 0.925 85 L HN 0.496 nan 8.230 nan 0.000 0.446 86 G N 1.189 109.973 108.800 -0.027 0.000 2.298 86 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.287 86 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.287 86 G C 0.014 174.918 174.900 0.005 0.000 1.075 86 G CA 0.099 45.194 45.100 -0.009 0.000 0.960 86 G HN 0.406 nan 8.290 nan 0.000 0.502 87 R N -1.712 118.799 120.500 0.020 0.000 2.629 87 R HA 0.340 4.678 4.340 -0.003 0.000 0.266 87 R C 0.801 177.143 176.300 0.070 0.000 1.051 87 R CA -0.774 55.352 56.100 0.043 0.000 0.895 87 R CB 0.894 31.223 30.300 0.047 0.000 1.246 87 R HN 0.223 nan 8.270 nan 0.000 0.459 88 Q N 0.124 119.973 119.800 0.081 0.000 2.331 88 Q HA 0.059 4.397 4.340 -0.003 0.000 0.203 88 Q C 0.161 176.239 176.000 0.130 0.000 0.944 88 Q CA 0.759 56.627 55.803 0.109 0.000 0.892 88 Q CB 0.589 29.394 28.738 0.111 0.000 0.983 88 Q HN 0.600 nan 8.270 nan 0.000 0.482 89 S N -0.928 114.823 115.700 0.086 0.000 2.611 89 S HA 0.661 5.129 4.470 -0.003 0.000 0.268 89 S C -1.200 173.454 174.600 0.090 0.000 1.156 89 S CA -1.106 57.075 58.200 -0.032 0.000 0.817 89 S CB 1.215 64.233 63.200 -0.304 0.000 1.122 89 S HN 0.265 nan 8.310 nan 0.000 0.466 90 F N -1.167 118.659 119.950 -0.206 0.000 2.713 90 F HA 0.854 5.379 4.527 -0.004 0.000 0.311 90 F C -0.852 174.849 175.800 -0.165 0.000 1.141 90 F CA -0.737 57.179 58.000 -0.140 0.000 0.939 90 F CB 1.331 40.280 39.000 -0.084 0.000 1.325 90 F HN 0.750 nan 8.300 nan 0.000 0.453 91 S N 1.305 116.955 115.700 -0.084 0.000 2.437 91 S HA 0.369 4.838 4.470 -0.003 0.000 0.305 91 S C 0.448 175.065 174.600 0.028 0.000 1.109 91 S CA -0.141 57.978 58.200 -0.135 0.000 1.099 91 S CB 1.576 64.821 63.200 0.075 0.000 1.004 91 S HN 1.371 nan 8.310 nan 0.000 0.475 92 V N 5.994 125.868 119.914 -0.067 0.000 2.867 92 V HA -0.006 4.113 4.120 -0.003 0.000 0.260 92 V C 1.760 177.923 176.094 0.116 0.000 1.099 92 V CA 1.767 64.115 62.300 0.080 0.000 1.122 92 V CB -0.597 31.237 31.823 0.017 0.000 0.708 92 V HN 0.911 nan 8.190 nan 0.000 0.490 93 K N -0.073 120.399 120.400 0.120 0.000 2.432 93 K HA 0.005 4.324 4.320 -0.003 0.000 0.196 93 K C 0.408 177.067 176.600 0.097 0.000 1.038 93 K CA 0.903 57.239 56.287 0.082 0.000 0.986 93 K CB 0.060 32.567 32.500 0.012 0.000 0.782 93 K HN 0.481 nan 8.250 nan 0.000 0.485 94 D N 0.431 120.911 120.400 0.134 0.000 2.513 94 D HA 0.090 4.728 4.640 -0.003 0.000 0.295 94 D C -2.161 174.248 176.300 0.181 0.000 1.202 94 D CA -2.022 52.057 54.000 0.133 0.000 0.849 94 D CB 1.018 41.883 40.800 0.108 0.000 1.116 94 D HN -0.109 nan 8.370 nan 0.000 0.502 95 P HA -0.019 nan 4.420 nan 0.000 0.249 95 P C 1.185 178.604 177.300 0.198 0.000 1.241 95 P CA 0.206 63.436 63.100 0.217 0.000 0.781 95 P CB 0.136 31.968 31.700 0.220 0.000 1.088 96 S N 1.345 117.168 115.700 0.206 0.000 2.387 96 S HA -0.081 4.387 4.470 -0.003 0.000 0.230 96 S C -0.437 174.217 174.600 0.090 0.000 1.035 96 S CA 1.088 59.403 58.200 0.190 0.000 1.014 96 S CB -2.316 60.950 63.200 0.110 0.000 0.836 96 S HN 0.198 nan 8.310 nan 0.000 0.466 97 P HA 0.058 nan 4.420 nan 0.000 0.223 97 P C 1.660 178.828 177.300 -0.220 0.000 1.151 97 P CA 0.412 63.462 63.100 -0.083 0.000 0.787 97 P CB -0.170 31.479 31.700 -0.085 0.000 0.788 98 L N -0.872 120.141 121.223 -0.350 0.000 2.027 98 L HA -0.112 4.227 4.340 -0.003 0.000 0.206 98 L C 2.436 179.091 176.870 -0.358 0.000 1.074 98 L CA 1.865 56.393 54.840 -0.521 0.000 0.745 98 L CB -1.494 40.174 42.059 -0.652 0.000 0.898 98 L HN -0.162 nan 8.230 nan 0.000 0.433 99 Y N -0.243 119.993 120.300 -0.107 0.000 2.263 99 Y HA -0.189 4.359 4.550 -0.003 0.000 0.292 99 Y C 2.381 178.243 175.900 -0.063 0.000 1.130 99 Y CA 1.055 59.115 58.100 -0.066 0.000 1.179 99 Y CB -0.422 38.017 38.460 -0.036 0.000 0.998 99 Y HN 0.243 nan 8.280 nan 0.000 0.532 100 D N -0.062 120.381 120.400 0.072 0.000 2.106 100 D HA -0.246 4.392 4.640 -0.003 0.000 0.191 100 D C 2.192 178.478 176.300 -0.022 0.000 0.997 100 D CA 1.434 55.444 54.000 0.016 0.000 0.834 100 D CB -0.439 40.356 40.800 -0.008 0.000 0.956 100 D HN 0.208 nan 8.370 nan 0.000 0.448 101 M N 0.335 119.890 119.600 -0.075 0.000 2.086 101 M HA -0.128 4.350 4.480 -0.003 0.000 0.261 101 M C 2.115 178.370 176.300 -0.075 0.000 1.067 101 M CA 1.217 56.460 55.300 -0.095 0.000 1.116 101 M CB -0.541 31.963 32.600 -0.159 0.000 1.348 101 M HN 0.033 nan 8.290 nan 0.000 0.407 102 L N -0.482 120.695 121.223 -0.077 0.000 2.083 102 L HA -0.227 4.111 4.340 -0.003 0.000 0.209 102 L C 2.629 179.498 176.870 -0.002 0.000 1.083 102 L CA 1.203 56.016 54.840 -0.044 0.000 0.752 102 L CB -0.661 41.377 42.059 -0.035 0.000 0.899 102 L HN 0.331 nan 8.230 nan 0.000 0.433 103 R N 0.202 120.714 120.500 0.020 0.000 2.096 103 R HA -0.152 4.187 4.340 -0.003 0.000 0.235 103 R C 2.193 178.495 176.300 0.004 0.000 1.127 103 R CA 1.239 57.352 56.100 0.022 0.000 0.968 103 R CB -0.089 30.228 30.300 0.029 0.000 0.861 103 R HN 0.362 nan 8.270 nan 0.000 0.440 104 K N -0.423 119.972 120.400 -0.008 0.000 2.305 104 K HA 0.042 4.360 4.320 -0.003 0.000 0.199 104 K C 1.088 177.677 176.600 -0.019 0.000 1.047 104 K CA 0.629 56.907 56.287 -0.014 0.000 0.976 104 K CB 0.261 32.748 32.500 -0.021 0.000 0.765 104 K HN 0.142 nan 8.250 nan 0.000 0.474 105 N N 0.138 118.823 118.700 -0.026 0.000 2.171 105 N HA 0.134 4.872 4.740 -0.003 0.000 0.212 105 N C -0.678 174.819 175.510 -0.021 0.000 1.184 105 N CA 0.132 53.163 53.050 -0.032 0.000 0.888 105 N CB 1.075 39.529 38.487 -0.056 0.000 1.038 105 N HN 0.033 nan 8.380 nan 0.000 0.517 106 L N 1.628 122.847 121.223 -0.006 0.000 2.325 106 L HA 0.467 4.805 4.340 -0.003 0.000 0.281 106 L C -0.442 176.438 176.870 0.017 0.000 1.004 106 L CA -0.699 54.149 54.840 0.013 0.000 0.823 106 L CB 2.420 44.493 42.059 0.023 0.000 1.236 106 L HN -0.320 nan 8.230 nan 0.000 0.415 107 V N 1.726 121.652 119.914 0.020 0.000 2.407 107 V HA 0.231 4.349 4.120 -0.003 0.000 0.278 107 V C 0.652 176.759 176.094 0.021 0.000 1.037 107 V CA -0.608 61.701 62.300 0.016 0.000 0.900 107 V CB 1.656 33.485 31.823 0.011 0.000 0.983 107 V HN 0.848 nan 8.190 nan 0.000 0.459 108 T N 4.732 119.297 114.554 0.018 0.000 2.930 108 T HA 0.546 4.894 4.350 -0.003 0.000 0.306 108 T C -0.139 174.570 174.700 0.015 0.000 1.045 108 T CA -0.402 61.710 62.100 0.020 0.000 1.134 108 T CB 0.414 69.292 68.868 0.017 0.000 0.961 108 T HN 0.347 nan 8.240 nan 0.000 0.545 500 I N 0.000 120.571 120.570 0.002 0.000 2.984 500 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 500 I CA 0.000 61.302 61.300 0.004 0.000 1.566 500 I CB 0.000 38.003 38.000 0.005 0.000 1.214 500 I HN 0.000 nan 8.210 nan 0.000 0.494