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 3dlq_1_I DATA FIRST_RESID 40 DATA SEQUENCE ARLDKSNFQQ PYITNRTFML AKEASLADNN TDVRLIGEKL FHGVSMSERc DATA SEQUENCE YLMKQVLNFT LEEVLFPQSD RFQPYMQEVV PFLARLSNRL SXXXXXXXXX DATA SEQUENCE HIQRNVQKLK DTVKKLGESG EIKAIGELDL LFMSLRNAcI 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 0.000 177.632 177.584 0.080 0.000 1.274 40 A CA 0.000 52.092 52.037 0.092 0.000 0.836 40 A CB 0.000 19.040 19.000 0.067 0.000 0.831 41 R N -0.549 119.998 120.500 0.078 0.000 2.629 41 R HA 0.730 5.070 4.340 0.001 0.000 0.266 41 R C -2.314 174.042 176.300 0.094 0.000 1.051 41 R CA -0.458 55.688 56.100 0.076 0.000 0.895 41 R CB 1.223 31.559 30.300 0.061 0.000 1.246 41 R HN 0.381 nan 8.270 nan 0.000 0.459 42 L N 2.135 123.435 121.223 0.129 0.000 2.381 42 L HA 0.421 4.762 4.340 0.001 0.000 0.268 42 L C -0.542 176.443 176.870 0.193 0.000 0.997 42 L CA -1.043 53.901 54.840 0.173 0.000 0.818 42 L CB 2.092 44.326 42.059 0.292 0.000 1.310 42 L HN 0.683 nan 8.230 nan 0.000 0.416 43 D N 2.144 122.632 120.400 0.147 0.000 2.414 43 D HA -0.001 4.640 4.640 0.001 0.000 0.242 43 D C 0.831 177.260 176.300 0.215 0.000 1.129 43 D CA -0.053 54.029 54.000 0.136 0.000 0.885 43 D CB 1.470 42.322 40.800 0.087 0.000 1.198 43 D HN 0.599 nan 8.370 nan 0.000 0.437 44 K N 0.646 121.159 120.400 0.189 0.000 2.211 44 K HA -0.158 4.162 4.320 0.001 0.000 0.204 44 K C 1.600 178.341 176.600 0.235 0.000 1.047 44 K CA 1.367 57.797 56.287 0.237 0.000 0.935 44 K CB -0.192 32.385 32.500 0.129 0.000 0.728 44 K HN 0.284 nan 8.250 nan 0.000 0.452 45 S N 1.418 117.204 115.700 0.143 0.000 2.442 45 S HA -0.099 4.372 4.470 0.001 0.000 0.236 45 S C 1.573 176.220 174.600 0.078 0.000 1.007 45 S CA 0.890 59.151 58.200 0.101 0.000 0.965 45 S CB -0.458 62.782 63.200 0.066 0.000 0.773 45 S HN 0.338 nan 8.310 nan 0.000 0.504 46 N N 0.979 119.698 118.700 0.031 0.000 2.453 46 N HA 0.023 4.764 4.740 0.001 0.000 0.183 46 N C 0.253 175.630 175.510 -0.222 0.000 1.041 46 N CA 0.987 53.959 53.050 -0.129 0.000 0.900 46 N CB -0.322 37.950 38.487 -0.357 0.000 0.961 46 N HN 0.560 nan 8.380 nan 0.000 0.443 47 F N 0.169 120.226 119.950 0.179 0.000 2.661 47 F HA 0.274 4.802 4.527 0.001 0.000 0.306 47 F C 1.201 177.063 175.800 0.104 0.000 1.094 47 F CA -0.225 57.873 58.000 0.163 0.000 1.254 47 F CB 0.421 39.439 39.000 0.031 0.000 1.040 47 F HN -0.140 nan 8.300 nan 0.000 0.562 48 Q N 0.484 120.403 119.800 0.198 0.000 2.189 48 Q HA 0.188 4.528 4.340 0.001 0.000 0.221 48 Q C -0.284 175.764 176.000 0.080 0.000 0.848 48 Q CA 0.029 55.911 55.803 0.131 0.000 1.007 48 Q CB 0.329 29.131 28.738 0.107 0.000 1.116 48 Q HN 0.404 nan 8.270 nan 0.000 0.481 49 Q N 0.554 120.388 119.800 0.057 0.000 2.413 49 Q HA 0.187 4.527 4.340 0.001 0.000 0.258 49 Q C -2.054 173.941 176.000 -0.008 0.000 1.037 49 Q CA -1.939 53.869 55.803 0.010 0.000 0.764 49 Q CB 1.476 30.190 28.738 -0.039 0.000 1.217 49 Q HN 0.010 nan 8.270 nan 0.000 0.490 50 P HA -0.220 nan 4.420 nan 0.000 0.217 50 P C 0.722 178.012 177.300 -0.017 0.000 1.150 50 P CA 1.010 64.121 63.100 0.018 0.000 0.832 50 P CB 0.122 31.852 31.700 0.050 0.000 0.787 51 Y N 0.214 120.458 120.300 -0.092 0.000 2.097 51 Y HA -0.207 4.343 4.550 0.001 0.000 0.282 51 Y C 2.184 177.972 175.900 -0.186 0.000 1.152 51 Y CA 1.473 59.509 58.100 -0.107 0.000 1.136 51 Y CB -0.952 37.451 38.460 -0.094 0.000 0.975 51 Y HN -0.209 nan 8.280 nan 0.000 0.498 52 I N -0.337 120.087 120.570 -0.244 0.000 2.353 52 I HA -0.213 3.958 4.170 0.001 0.000 0.248 52 I C 2.212 177.942 176.117 -0.645 0.000 1.119 52 I CA 1.816 62.795 61.300 -0.535 0.000 1.417 52 I CB -0.794 36.737 38.000 -0.782 0.000 1.078 52 I HN 0.269 nan 8.210 nan 0.000 0.421 53 T N 0.557 114.824 114.554 -0.477 0.000 2.684 53 T HA -0.192 4.158 4.350 0.001 0.000 0.267 53 T C 1.717 176.014 174.700 -0.672 0.000 1.036 53 T CA 2.183 63.989 62.100 -0.489 0.000 1.148 53 T CB -0.544 68.219 68.868 -0.175 0.000 0.863 53 T HN 0.453 nan 8.240 nan 0.000 0.436 54 N N 0.289 118.747 118.700 -0.403 0.000 2.120 54 N HA -0.063 4.678 4.740 0.001 0.000 0.188 54 N C 2.136 177.468 175.510 -0.297 0.000 1.024 54 N CA 0.673 53.574 53.050 -0.249 0.000 0.852 54 N CB 0.023 38.420 38.487 -0.149 0.000 1.003 54 N HN 0.099 nan 8.380 nan 0.000 0.424 55 R N 0.409 120.649 120.500 -0.434 0.000 2.096 55 R HA -0.026 4.315 4.340 0.001 0.000 0.235 55 R C 2.065 178.197 176.300 -0.281 0.000 1.127 55 R CA 1.164 57.060 56.100 -0.340 0.000 0.968 55 R CB -1.400 28.675 30.300 -0.375 0.000 0.861 55 R HN 0.317 nan 8.270 nan 0.000 0.440 56 T N 1.598 115.927 114.554 -0.375 0.000 2.652 56 T HA -0.111 4.239 4.350 0.001 0.000 0.267 56 T C 1.651 176.264 174.700 -0.147 0.000 1.039 56 T CA 1.366 63.268 62.100 -0.330 0.000 1.153 56 T CB -0.286 68.208 68.868 -0.624 0.000 0.863 56 T HN 0.031 nan 8.240 nan 0.000 0.428 57 F N 1.141 121.003 119.950 -0.147 0.000 2.171 57 F HA 0.059 4.586 4.527 0.001 0.000 0.300 57 F C 2.375 178.053 175.800 -0.205 0.000 1.090 57 F CA 0.408 58.340 58.000 -0.113 0.000 1.293 57 F CB -1.039 37.923 39.000 -0.064 0.000 1.013 57 F HN 0.156 nan 8.300 nan 0.000 0.486 58 M N -0.995 118.529 119.600 -0.126 0.000 2.132 58 M HA -0.171 4.310 4.480 0.001 0.000 0.263 58 M C 2.249 178.215 176.300 -0.556 0.000 1.065 58 M CA 1.151 56.205 55.300 -0.411 0.000 1.122 58 M CB -0.550 31.666 32.600 -0.640 0.000 1.365 58 M HN 0.183 nan 8.290 nan 0.000 0.411 59 L N 0.882 121.858 121.223 -0.412 0.000 1.989 59 L HA -0.107 4.234 4.340 0.001 0.000 0.211 59 L C 2.532 179.236 176.870 -0.277 0.000 1.071 59 L CA 2.323 57.001 54.840 -0.269 0.000 0.749 59 L CB -1.080 40.924 42.059 -0.092 0.000 0.890 59 L HN 0.207 nan 8.230 nan 0.000 0.431 60 A N -0.529 122.189 122.820 -0.169 0.000 1.908 60 A HA -0.294 4.027 4.320 0.001 0.000 0.218 60 A C 2.480 179.956 177.584 -0.179 0.000 1.181 60 A CA 2.152 54.106 52.037 -0.139 0.000 0.627 60 A CB -0.728 18.269 19.000 -0.006 0.000 0.818 60 A HN 0.550 nan 8.150 nan 0.000 0.445 61 K N -0.644 119.657 120.400 -0.165 0.000 2.032 61 K HA -0.205 4.116 4.320 0.001 0.000 0.209 61 K C 1.938 178.431 176.600 -0.177 0.000 1.048 61 K CA 1.643 57.839 56.287 -0.152 0.000 0.927 61 K CB -0.156 32.259 32.500 -0.141 0.000 0.712 61 K HN 0.415 nan 8.250 nan 0.000 0.441 62 E N 0.188 120.244 120.200 -0.239 0.000 2.077 62 E HA -0.178 4.173 4.350 0.001 0.000 0.193 62 E C 1.940 178.357 176.600 -0.305 0.000 0.989 62 E CA 1.250 57.543 56.400 -0.177 0.000 0.800 62 E CB -0.244 29.413 29.700 -0.072 0.000 0.746 62 E HN 0.439 nan 8.360 nan 0.000 0.452 63 A N 1.513 123.919 122.820 -0.691 0.000 1.898 63 A HA -0.175 4.145 4.320 0.001 0.000 0.216 63 A C 2.418 179.862 177.584 -0.234 0.000 1.181 63 A CA 2.203 53.772 52.037 -0.779 0.000 0.620 63 A CB -0.681 17.776 19.000 -0.905 0.000 0.819 63 A HN 0.346 nan 8.150 nan 0.000 0.442 64 S N 0.268 115.861 115.700 -0.179 0.000 2.419 64 S HA -0.140 4.331 4.470 0.001 0.000 0.235 64 S C 1.825 176.402 174.600 -0.039 0.000 1.019 64 S CA 1.505 59.657 58.200 -0.081 0.000 0.982 64 S CB -0.815 62.341 63.200 -0.074 0.000 0.789 64 S HN 0.468 nan 8.310 nan 0.000 0.490 65 L N 0.814 122.015 121.223 -0.037 0.000 2.131 65 L HA 0.002 4.342 4.340 0.001 0.000 0.210 65 L C 2.895 179.791 176.870 0.043 0.000 1.092 65 L CA 1.202 56.046 54.840 0.007 0.000 0.759 65 L CB -0.657 41.415 42.059 0.021 0.000 0.903 65 L HN 0.527 nan 8.230 nan 0.000 0.435 66 A N -1.580 121.284 122.820 0.073 0.000 2.275 66 A HA -0.036 4.285 4.320 0.001 0.000 0.212 66 A C 0.468 178.099 177.584 0.079 0.000 1.201 66 A CA 0.052 52.157 52.037 0.112 0.000 0.843 66 A CB -0.225 18.915 19.000 0.232 0.000 0.873 66 A HN 0.225 nan 8.150 nan 0.000 0.492 67 D N 0.212 120.639 120.400 0.045 0.000 2.443 67 D HA 0.190 4.831 4.640 0.001 0.000 0.221 67 D C 0.026 176.341 176.300 0.023 0.000 1.097 67 D CA -0.379 53.641 54.000 0.034 0.000 0.865 67 D CB 0.278 41.088 40.800 0.017 0.000 1.034 67 D HN 0.076 nan 8.370 nan 0.000 0.511 68 N N 2.807 121.523 118.700 0.027 0.000 2.336 68 N HA -0.060 4.681 4.740 0.001 0.000 0.189 68 N C -0.008 175.512 175.510 0.016 0.000 1.113 68 N CA -0.001 53.061 53.050 0.020 0.000 0.858 68 N CB 0.079 38.579 38.487 0.021 0.000 0.970 68 N HN 0.317 nan 8.380 nan 0.000 0.471 69 N N 1.443 120.154 118.700 0.018 0.000 2.602 69 N HA 0.020 4.760 4.740 0.001 0.000 0.238 69 N C 0.836 176.353 175.510 0.012 0.000 1.084 69 N CA 0.067 53.127 53.050 0.016 0.000 0.952 69 N CB 0.408 38.907 38.487 0.020 0.000 1.244 69 N HN 0.101 nan 8.380 nan 0.000 0.512 70 T N -1.253 113.306 114.554 0.008 0.000 3.148 70 T HA 0.069 4.420 4.350 0.001 0.000 0.253 70 T C 0.545 175.248 174.700 0.005 0.000 1.134 70 T CA 0.386 62.489 62.100 0.005 0.000 1.051 70 T CB 0.189 69.059 68.868 0.002 0.000 0.959 70 T HN 0.160 nan 8.240 nan 0.000 0.525 71 D N 0.921 121.325 120.400 0.007 0.000 2.346 71 D HA 0.161 4.801 4.640 0.001 0.000 0.206 71 D C 0.164 176.468 176.300 0.007 0.000 1.001 71 D CA 0.300 54.304 54.000 0.006 0.000 0.871 71 D CB 0.567 41.371 40.800 0.006 0.000 0.943 71 D HN 0.327 nan 8.370 nan 0.000 0.518 72 V N 1.363 121.283 119.914 0.010 0.000 2.407 72 V HA 0.304 4.425 4.120 0.001 0.000 0.291 72 V C -0.047 176.055 176.094 0.013 0.000 1.018 72 V CA -0.934 61.373 62.300 0.011 0.000 0.842 72 V CB 2.485 34.316 31.823 0.014 0.000 0.996 72 V HN -0.126 nan 8.190 nan 0.000 0.426 73 R N 4.046 124.553 120.500 0.013 0.000 2.393 73 R HA 0.583 4.924 4.340 0.001 0.000 0.310 73 R C 0.129 176.440 176.300 0.018 0.000 0.968 73 R CA -0.624 55.486 56.100 0.017 0.000 0.867 73 R CB 1.356 31.666 30.300 0.017 0.000 1.124 73 R HN 0.738 nan 8.270 nan 0.000 0.450 74 L N 4.053 125.292 121.223 0.026 0.000 2.145 74 L HA 0.207 4.548 4.340 0.001 0.000 0.201 74 L C 0.628 177.507 176.870 0.015 0.000 1.075 74 L CA 0.722 55.576 54.840 0.023 0.000 0.773 74 L CB 0.140 42.226 42.059 0.044 0.000 0.936 74 L HN 0.576 nan 8.230 nan 0.000 0.451 75 I N 0.178 120.770 120.570 0.036 0.000 2.355 75 I HA 0.552 4.723 4.170 0.001 0.000 0.288 75 I C 0.190 176.364 176.117 0.096 0.000 0.999 75 I CA -0.287 61.042 61.300 0.049 0.000 1.163 75 I CB 1.414 39.462 38.000 0.080 0.000 1.316 75 I HN 0.108 nan 8.210 nan 0.000 0.454 76 G N 3.659 112.540 108.800 0.134 0.000 2.335 76 G HA2 0.337 4.298 3.960 0.001 0.000 0.291 76 G HA3 0.337 4.298 3.960 0.001 0.000 0.291 76 G C -0.555 174.510 174.900 0.274 0.000 1.261 76 G CA -0.302 44.917 45.100 0.198 0.000 0.871 76 G HN 0.560 nan 8.290 nan 0.000 0.491 77 E N -0.912 119.423 120.200 0.224 0.000 3.357 77 E HA -0.398 3.953 4.350 0.001 0.000 0.416 77 E C 1.542 178.218 176.600 0.127 0.000 1.565 77 E CA 1.706 58.185 56.400 0.132 0.000 1.422 77 E CB -0.799 28.932 29.700 0.052 0.000 1.536 77 E HN 0.430 nan 8.360 nan 0.000 0.459 78 K N 0.452 120.877 120.400 0.041 0.000 2.218 78 K HA -0.107 4.214 4.320 0.001 0.000 0.205 78 K C 2.015 178.630 176.600 0.025 0.000 1.046 78 K CA 1.396 57.697 56.287 0.024 0.000 0.933 78 K CB -0.319 32.178 32.500 -0.005 0.000 0.728 78 K HN 0.311 nan 8.250 nan 0.000 0.454 79 L N -0.425 120.739 121.223 -0.097 0.000 2.131 79 L HA -0.067 4.274 4.340 0.001 0.000 0.210 79 L C 1.026 177.638 176.870 -0.431 0.000 1.092 79 L CA 1.707 56.333 54.840 -0.358 0.000 0.759 79 L CB -0.186 41.481 42.059 -0.652 0.000 0.903 79 L HN 0.133 nan 8.230 nan 0.000 0.435 80 F N -2.559 117.432 119.950 0.069 0.000 2.664 80 F HA 0.191 4.719 4.527 0.001 0.000 0.303 80 F C 1.055 176.937 175.800 0.136 0.000 1.092 80 F CA -0.460 57.588 58.000 0.080 0.000 1.305 80 F CB -0.801 38.234 39.000 0.058 0.000 1.054 80 F HN 0.010 nan 8.300 nan 0.000 0.565 81 H N 0.743 119.895 119.070 0.138 0.000 3.091 81 H HA 0.253 4.810 4.556 0.001 0.000 0.289 81 H C 1.321 176.709 175.328 0.099 0.000 0.995 81 H CA 0.756 56.865 56.048 0.101 0.000 1.461 81 H CB 0.319 30.117 29.762 0.060 0.000 1.510 81 H HN 0.563 nan 8.280 nan 0.000 0.546 82 G N 3.757 112.523 108.800 -0.056 0.000 2.176 82 G HA2 -0.258 3.703 3.960 0.001 0.000 0.253 82 G HA3 -0.258 3.703 3.960 0.001 0.000 0.253 82 G C -0.169 174.798 174.900 0.112 0.000 0.979 82 G CA 0.202 45.260 45.100 -0.070 0.000 0.641 82 G HN 0.583 nan 8.290 nan 0.000 0.530 83 V N 1.876 121.892 119.914 0.170 0.000 2.459 83 V HA 0.698 4.819 4.120 0.001 0.000 0.295 83 V C 0.926 177.124 176.094 0.173 0.000 1.029 83 V CA -0.199 62.234 62.300 0.221 0.000 0.874 83 V CB 1.674 33.628 31.823 0.219 0.000 0.985 83 V HN 0.891 nan 8.190 nan 0.000 0.438 84 S N 5.424 121.212 115.700 0.147 0.000 2.603 84 S HA 0.279 4.750 4.470 0.001 0.000 0.268 84 S C 1.201 175.854 174.600 0.088 0.000 1.317 84 S CA -0.634 57.622 58.200 0.093 0.000 1.012 84 S CB 0.814 64.054 63.200 0.067 0.000 0.926 84 S HN 0.534 nan 8.310 nan 0.000 0.539 85 M N 2.082 121.711 119.600 0.047 0.000 2.144 85 M HA -0.111 4.370 4.480 0.001 0.000 0.260 85 M C 2.397 178.719 176.300 0.037 0.000 1.067 85 M CA 2.068 57.381 55.300 0.022 0.000 1.095 85 M CB -2.068 30.528 32.600 -0.007 0.000 1.365 85 M HN 0.994 nan 8.290 nan 0.000 0.406 86 S N -0.798 114.928 115.700 0.043 0.000 2.489 86 S HA -0.047 4.423 4.470 0.001 0.000 0.228 86 S C 1.440 176.082 174.600 0.069 0.000 0.995 86 S CA 0.654 58.880 58.200 0.043 0.000 0.934 86 S CB -0.301 62.917 63.200 0.030 0.000 0.771 86 S HN 0.583 nan 8.310 nan 0.000 0.522 87 E N 0.549 120.807 120.200 0.096 0.000 2.472 87 E HA 0.204 4.555 4.350 0.001 0.000 0.196 87 E C 2.047 178.753 176.600 0.177 0.000 1.033 87 E CA -0.260 56.219 56.400 0.131 0.000 0.886 87 E CB 0.104 29.893 29.700 0.148 0.000 0.944 87 E HN 0.472 nan 8.360 nan 0.000 0.492 88 R N 0.339 120.937 120.500 0.163 0.000 2.081 88 R HA -0.129 4.211 4.340 0.001 0.000 0.235 88 R C 2.458 178.872 176.300 0.190 0.000 1.131 88 R CA 1.266 57.495 56.100 0.215 0.000 0.960 88 R CB -0.550 29.844 30.300 0.156 0.000 0.856 88 R HN 0.242 nan 8.270 nan 0.000 0.436 89 c N 0.147 118.831 118.600 0.141 0.000 2.429 89 c HA -0.166 4.405 4.570 0.001 0.000 0.277 89 c C 2.514 176.687 174.090 0.138 0.000 1.262 89 c CA 0.680 57.082 56.329 0.123 0.000 1.733 89 c CB -1.015 41.556 42.510 0.102 0.000 2.010 89 c HN 0.560 nan 8.230 nan 0.000 0.483 90 Y N 0.905 121.233 120.300 0.046 0.000 2.242 90 Y HA -0.090 4.460 4.550 0.002 0.000 0.291 90 Y C 2.188 178.097 175.900 0.015 0.000 1.137 90 Y CA 1.984 60.100 58.100 0.026 0.000 1.181 90 Y CB -0.496 37.972 38.460 0.013 0.000 0.989 90 Y HN 0.392 nan 8.280 nan 0.000 0.527 91 L N -0.733 120.538 121.223 0.081 0.000 2.046 91 L HA -0.235 4.106 4.340 0.001 0.000 0.208 91 L C 1.989 178.809 176.870 -0.084 0.000 1.077 91 L CA 1.433 56.250 54.840 -0.039 0.000 0.747 91 L CB -0.271 41.801 42.059 0.022 0.000 0.896 91 L HN 0.240 nan 8.230 nan 0.000 0.432 92 M N -0.505 119.101 119.600 0.011 0.000 2.394 92 M HA -0.162 4.319 4.480 0.001 0.000 0.264 92 M C 2.114 178.407 176.300 -0.012 0.000 1.073 92 M CA 1.265 56.585 55.300 0.033 0.000 1.111 92 M CB -0.951 31.718 32.600 0.115 0.000 1.401 92 M HN 0.277 nan 8.290 nan 0.000 0.448 93 K N 0.241 120.598 120.400 -0.072 0.000 2.026 93 K HA -0.190 4.131 4.320 0.001 0.000 0.208 93 K C 1.959 178.474 176.600 -0.143 0.000 1.048 93 K CA 1.253 57.474 56.287 -0.109 0.000 0.929 93 K CB 0.175 32.573 32.500 -0.169 0.000 0.713 93 K HN 0.253 nan 8.250 nan 0.000 0.439 94 Q N 0.284 119.937 119.800 -0.245 0.000 2.084 94 Q HA -0.116 4.224 4.340 0.001 0.000 0.202 94 Q C 2.287 178.260 176.000 -0.044 0.000 0.978 94 Q CA 1.211 56.901 55.803 -0.187 0.000 0.844 94 Q CB -0.367 28.213 28.738 -0.263 0.000 0.898 94 Q HN 0.206 nan 8.270 nan 0.000 0.426 95 V N 1.437 121.331 119.914 -0.035 0.000 2.343 95 V HA -0.233 3.888 4.120 0.001 0.000 0.247 95 V C 2.358 178.525 176.094 0.121 0.000 1.051 95 V CA 1.449 63.785 62.300 0.059 0.000 1.036 95 V CB -0.680 31.153 31.823 0.017 0.000 0.654 95 V HN 0.225 nan 8.190 nan 0.000 0.451 96 L N 0.904 122.162 121.223 0.058 0.000 2.017 96 L HA -0.150 4.190 4.340 0.001 0.000 0.208 96 L C 2.168 179.057 176.870 0.032 0.000 1.073 96 L CA 2.063 56.932 54.840 0.048 0.000 0.745 96 L CB -0.993 41.082 42.059 0.027 0.000 0.894 96 L HN 0.301 nan 8.230 nan 0.000 0.432 97 N N -0.764 117.950 118.700 0.023 0.000 2.188 97 N HA -0.210 4.531 4.740 0.001 0.000 0.184 97 N C 1.805 177.344 175.510 0.048 0.000 1.018 97 N CA 1.564 54.623 53.050 0.014 0.000 0.858 97 N CB -0.626 37.856 38.487 -0.007 0.000 0.989 97 N HN 0.471 nan 8.380 nan 0.000 0.426 98 F N 2.230 122.155 119.950 -0.042 0.000 2.091 98 F HA -0.229 4.299 4.527 0.001 0.000 0.299 98 F C 2.151 177.949 175.800 -0.003 0.000 1.103 98 F CA 1.552 59.535 58.000 -0.028 0.000 1.228 98 F CB -0.867 38.113 39.000 -0.034 0.000 0.984 98 F HN -0.056 nan 8.300 nan 0.000 0.477 99 T N 1.889 116.327 114.554 -0.194 0.000 2.708 99 T HA -0.173 4.178 4.350 0.001 0.000 0.266 99 T C 2.186 176.766 174.700 -0.199 0.000 1.037 99 T CA 1.791 63.721 62.100 -0.284 0.000 1.146 99 T CB -0.660 68.185 68.868 -0.039 0.000 0.865 99 T HN 0.268 nan 8.240 nan 0.000 0.435 100 L N 0.597 121.764 121.223 -0.093 0.000 2.013 100 L HA -0.194 4.147 4.340 0.001 0.000 0.212 100 L C 2.715 179.563 176.870 -0.037 0.000 1.073 100 L CA 1.713 56.529 54.840 -0.041 0.000 0.753 100 L CB -0.519 41.528 42.059 -0.020 0.000 0.890 100 L HN 0.345 nan 8.230 nan 0.000 0.432 101 E N -0.827 119.314 120.200 -0.098 0.000 2.170 101 E HA -0.117 4.234 4.350 0.001 0.000 0.191 101 E C 1.682 178.204 176.600 -0.130 0.000 0.981 101 E CA 0.759 57.092 56.400 -0.111 0.000 0.830 101 E CB 0.230 29.867 29.700 -0.105 0.000 0.775 101 E HN 0.505 nan 8.360 nan 0.000 0.470 102 E N -0.555 119.494 120.200 -0.253 0.000 2.514 102 E HA 0.065 4.416 4.350 0.001 0.000 0.215 102 E C 1.207 177.657 176.600 -0.249 0.000 0.946 102 E CA 0.027 56.274 56.400 -0.254 0.000 1.038 102 E CB 1.298 30.797 29.700 -0.334 0.000 1.069 102 E HN 0.000 nan 8.360 nan 0.000 0.503 103 V N 0.385 120.132 119.914 -0.278 0.000 3.001 103 V HA -0.009 4.112 4.120 0.001 0.000 0.228 103 V C 1.928 178.005 176.094 -0.028 0.000 1.204 103 V CA 0.319 62.524 62.300 -0.158 0.000 1.247 103 V CB -0.074 31.621 31.823 -0.213 0.000 1.093 103 V HN 0.120 nan 8.190 nan 0.000 0.504 104 L N -0.532 120.681 121.223 -0.017 0.000 2.141 104 L HA -0.135 4.206 4.340 0.001 0.000 0.209 104 L C 2.328 179.228 176.870 0.050 0.000 1.094 104 L CA 1.827 56.686 54.840 0.033 0.000 0.763 104 L CB -0.500 41.577 42.059 0.030 0.000 0.908 104 L HN 0.400 nan 8.230 nan 0.000 0.437 105 F N 1.908 121.826 119.950 -0.053 0.000 2.051 105 F HA -0.126 4.403 4.527 0.002 0.000 0.296 105 F C -0.416 175.365 175.800 -0.032 0.000 1.122 105 F CA 1.494 59.470 58.000 -0.040 0.000 1.201 105 F CB -1.369 37.602 39.000 -0.048 0.000 0.978 105 F HN 0.035 nan 8.300 nan 0.000 0.472 106 P HA -0.136 nan 4.420 nan 0.000 0.220 106 P C 0.643 177.886 177.300 -0.094 0.000 1.148 106 P CA 1.304 64.408 63.100 0.006 0.000 0.803 106 P CB -0.079 31.678 31.700 0.094 0.000 0.782 107 Q N -0.736 119.026 119.800 -0.062 0.000 2.201 107 Q HA 0.133 4.474 4.340 0.001 0.000 0.217 107 Q C 1.477 177.428 176.000 -0.083 0.000 0.860 107 Q CA 0.223 55.993 55.803 -0.055 0.000 0.984 107 Q CB -0.375 28.387 28.738 0.039 0.000 1.095 107 Q HN 0.338 nan 8.270 nan 0.000 0.477 108 S N -0.677 114.932 115.700 -0.152 0.000 2.469 108 S HA -0.130 4.340 4.470 0.001 0.000 0.238 108 S C 1.025 175.556 174.600 -0.116 0.000 0.998 108 S CA 1.092 59.209 58.200 -0.137 0.000 0.957 108 S CB 0.111 63.171 63.200 -0.234 0.000 0.764 108 S HN 0.104 nan 8.310 nan 0.000 0.514 109 D N 0.992 121.307 120.400 -0.141 0.000 2.289 109 D HA 0.141 4.781 4.640 0.001 0.000 0.207 109 D C 0.933 177.135 176.300 -0.163 0.000 0.966 109 D CA 0.443 54.361 54.000 -0.136 0.000 0.868 109 D CB 0.108 40.825 40.800 -0.138 0.000 0.943 109 D HN 0.297 nan 8.370 nan 0.000 0.514 110 R N 0.179 120.539 120.500 -0.233 0.000 2.577 110 R HA 0.198 4.539 4.340 0.001 0.000 0.269 110 R C 0.100 176.226 176.300 -0.289 0.000 1.084 110 R CA -0.555 55.247 56.100 -0.497 0.000 1.163 110 R CB 0.068 29.773 30.300 -0.992 0.000 1.100 110 R HN -0.002 nan 8.270 nan 0.000 0.547 111 F N -0.851 119.121 119.950 0.036 0.000 3.074 111 F HA -0.226 4.302 4.527 0.000 0.000 0.287 111 F C 0.337 176.192 175.800 0.091 0.000 0.932 111 F CA 0.410 58.468 58.000 0.096 0.000 0.995 111 F CB -1.852 37.214 39.000 0.109 0.000 0.966 111 F HN 0.289 nan 8.300 nan 0.000 0.721 112 Q N 0.882 120.737 119.800 0.091 0.000 2.306 112 Q HA 0.355 4.696 4.340 0.001 0.000 0.241 112 Q C -1.054 174.830 176.000 -0.194 0.000 0.948 112 Q CA -1.398 54.388 55.803 -0.029 0.000 0.886 112 Q CB 0.599 29.302 28.738 -0.058 0.000 1.227 112 Q HN 0.043 nan 8.270 nan 0.000 0.457 113 P HA 0.077 nan 4.420 nan 0.000 0.261 113 P C 0.282 177.459 177.300 -0.206 0.000 1.268 113 P CA 0.372 63.313 63.100 -0.264 0.000 0.833 113 P CB 0.150 31.696 31.700 -0.257 0.000 1.231 114 Y N -0.348 119.973 120.300 0.035 0.000 2.145 114 Y HA -0.148 4.402 4.550 0.000 0.000 0.286 114 Y C 2.544 178.456 175.900 0.021 0.000 1.145 114 Y CA 1.080 59.187 58.100 0.010 0.000 1.148 114 Y CB -1.295 37.168 38.460 0.004 0.000 0.981 114 Y HN -0.096 nan 8.280 nan 0.000 0.507 115 M N 1.127 120.854 119.600 0.211 0.000 2.082 115 M HA -0.304 4.176 4.480 0.001 0.000 0.258 115 M C 2.235 178.583 176.300 0.080 0.000 1.069 115 M CA 2.181 57.568 55.300 0.145 0.000 1.102 115 M CB -0.638 32.053 32.600 0.151 0.000 1.336 115 M HN 0.485 nan 8.290 nan 0.000 0.404 116 Q N -1.185 118.644 119.800 0.048 0.000 2.369 116 Q HA -0.147 4.193 4.340 0.001 0.000 0.206 116 Q C 1.303 177.327 176.000 0.040 0.000 0.963 116 Q CA 1.591 57.410 55.803 0.027 0.000 0.894 116 Q CB -0.420 28.319 28.738 0.002 0.000 0.965 116 Q HN 0.688 nan 8.270 nan 0.000 0.475 117 E N 0.458 120.690 120.200 0.054 0.000 2.216 117 E HA -0.011 4.340 4.350 0.001 0.000 0.192 117 E C 1.916 178.557 176.600 0.069 0.000 0.973 117 E CA 0.730 57.168 56.400 0.063 0.000 0.851 117 E CB 0.478 30.224 29.700 0.076 0.000 0.804 117 E HN 0.157 nan 8.360 nan 0.000 0.477 118 V N 0.928 120.883 119.914 0.070 0.000 2.500 118 V HA -0.138 3.983 4.120 0.001 0.000 0.243 118 V C 2.287 178.446 176.094 0.109 0.000 1.039 118 V CA 0.795 63.144 62.300 0.081 0.000 1.053 118 V CB -0.003 31.840 31.823 0.033 0.000 0.695 118 V HN 0.081 nan 8.190 nan 0.000 0.463 119 V N 0.729 120.687 119.914 0.072 0.000 2.287 119 V HA -0.170 3.950 4.120 0.001 0.000 0.248 119 V C 0.069 176.193 176.094 0.049 0.000 1.053 119 V CA 2.555 64.885 62.300 0.050 0.000 1.027 119 V CB -1.842 30.007 31.823 0.044 0.000 0.646 119 V HN 0.507 nan 8.190 nan 0.000 0.447 120 P HA -0.151 nan 4.420 nan 0.000 0.220 120 P C 1.653 179.009 177.300 0.093 0.000 1.148 120 P CA 1.217 64.356 63.100 0.065 0.000 0.803 120 P CB -0.107 31.633 31.700 0.067 0.000 0.782 121 F N 0.589 120.515 119.950 -0.040 0.000 2.084 121 F HA -0.121 4.407 4.527 0.001 0.000 0.296 121 F C 1.844 177.607 175.800 -0.061 0.000 1.111 121 F CA 1.454 59.416 58.000 -0.065 0.000 1.224 121 F CB -1.112 37.821 39.000 -0.111 0.000 0.991 121 F HN -0.269 nan 8.300 nan 0.000 0.471 122 L N 0.082 121.130 121.223 -0.291 0.000 2.131 122 L HA -0.141 4.200 4.340 0.001 0.000 0.210 122 L C 2.750 179.495 176.870 -0.208 0.000 1.092 122 L CA 1.026 55.648 54.840 -0.362 0.000 0.759 122 L CB -1.248 40.714 42.059 -0.160 0.000 0.903 122 L HN 0.285 nan 8.230 nan 0.000 0.435 123 A N -0.210 122.545 122.820 -0.107 0.000 1.930 123 A HA -0.141 4.180 4.320 0.001 0.000 0.217 123 A C 2.382 179.924 177.584 -0.069 0.000 1.175 123 A CA 0.988 52.990 52.037 -0.059 0.000 0.627 123 A CB -0.291 18.701 19.000 -0.014 0.000 0.815 123 A HN 0.220 nan 8.150 nan 0.000 0.443 124 R N -0.094 120.355 120.500 -0.084 0.000 2.081 124 R HA -0.043 4.297 4.340 0.001 0.000 0.235 124 R C 2.071 178.307 176.300 -0.107 0.000 1.131 124 R CA 1.235 57.294 56.100 -0.068 0.000 0.960 124 R CB -1.073 29.209 30.300 -0.030 0.000 0.856 124 R HN 0.595 nan 8.270 nan 0.000 0.436 125 L N 0.281 121.377 121.223 -0.211 0.000 2.042 125 L HA -0.184 4.157 4.340 0.001 0.000 0.210 125 L C 2.666 179.481 176.870 -0.091 0.000 1.076 125 L CA 1.590 56.316 54.840 -0.189 0.000 0.749 125 L CB -0.683 41.192 42.059 -0.307 0.000 0.893 125 L HN 0.222 nan 8.230 nan 0.000 0.432 126 S N 0.343 115.992 115.700 -0.085 0.000 2.359 126 S HA -0.227 4.244 4.470 0.001 0.000 0.224 126 S C 1.664 176.248 174.600 -0.028 0.000 1.035 126 S CA 2.044 60.217 58.200 -0.045 0.000 1.018 126 S CB -0.414 62.762 63.200 -0.041 0.000 0.876 126 S HN 0.501 nan 8.310 nan 0.000 0.448 127 N N 0.208 118.890 118.700 -0.029 0.000 2.149 127 N HA -0.059 4.682 4.740 0.001 0.000 0.188 127 N C 2.020 177.527 175.510 -0.005 0.000 1.019 127 N CA 0.930 53.972 53.050 -0.013 0.000 0.857 127 N CB -0.069 38.411 38.487 -0.011 0.000 0.997 127 N HN 0.251 nan 8.380 nan 0.000 0.426 128 R N 0.892 121.385 120.500 -0.011 0.000 2.096 128 R HA -0.038 4.303 4.340 0.001 0.000 0.235 128 R C 1.910 178.221 176.300 0.018 0.000 1.127 128 R CA 0.824 56.925 56.100 0.003 0.000 0.968 128 R CB -0.639 29.659 30.300 -0.003 0.000 0.861 128 R HN 0.364 nan 8.270 nan 0.000 0.440 129 L N 0.418 121.650 121.223 0.016 0.000 2.446 129 L HA 0.049 4.390 4.340 0.001 0.000 0.219 129 L C 1.395 178.286 176.870 0.036 0.000 1.116 129 L CA -0.148 54.712 54.840 0.033 0.000 0.844 129 L CB -0.236 41.839 42.059 0.027 0.000 0.970 129 L HN 0.036 nan 8.230 nan 0.000 0.457 141 I N 2.465 122.688 120.570 -0.578 0.000 2.163 141 I HA -0.207 3.963 4.170 0.001 0.000 0.243 141 I C 2.500 178.537 176.117 -0.134 0.000 1.085 141 I CA 1.634 62.742 61.300 -0.319 0.000 1.347 141 I CB -1.089 36.803 38.000 -0.181 0.000 1.044 141 I HN 0.334 nan 8.210 nan 0.000 0.408 142 Q N 0.004 119.756 119.800 -0.080 0.000 2.135 142 Q HA -0.243 4.098 4.340 0.001 0.000 0.204 142 Q C 2.401 178.363 176.000 -0.063 0.000 0.981 142 Q CA 1.562 57.333 55.803 -0.054 0.000 0.856 142 Q CB -0.252 28.475 28.738 -0.019 0.000 0.902 142 Q HN 0.446 nan 8.270 nan 0.000 0.425 143 R N 0.620 121.095 120.500 -0.042 0.000 2.073 143 R HA -0.158 4.183 4.340 0.001 0.000 0.234 143 R C 1.585 177.851 176.300 -0.056 0.000 1.134 143 R CA 1.750 57.831 56.100 -0.032 0.000 0.952 143 R CB 0.013 30.316 30.300 0.004 0.000 0.850 143 R HN 0.249 nan 8.270 nan 0.000 0.433 144 N N 0.011 118.671 118.700 -0.067 0.000 2.188 144 N HA -0.110 4.631 4.740 0.001 0.000 0.184 144 N C 1.752 177.179 175.510 -0.139 0.000 1.018 144 N CA 1.231 54.227 53.050 -0.091 0.000 0.858 144 N CB -0.310 38.117 38.487 -0.099 0.000 0.989 144 N HN 0.045 nan 8.380 nan 0.000 0.426 145 V N 0.937 120.757 119.914 -0.156 0.000 2.407 145 V HA -0.201 3.920 4.120 0.001 0.000 0.248 145 V C 2.422 178.371 176.094 -0.242 0.000 1.055 145 V CA 1.444 63.620 62.300 -0.206 0.000 1.049 145 V CB -0.577 31.131 31.823 -0.192 0.000 0.662 145 V HN 0.251 nan 8.190 nan 0.000 0.455 146 Q N 0.625 120.319 119.800 -0.177 0.000 2.124 146 Q HA -0.218 4.123 4.340 0.001 0.000 0.202 146 Q C 2.073 177.977 176.000 -0.159 0.000 0.977 146 Q CA 1.800 57.502 55.803 -0.169 0.000 0.850 146 Q CB -0.308 28.369 28.738 -0.103 0.000 0.901 146 Q HN 0.484 nan 8.270 nan 0.000 0.429 147 K N -0.026 120.298 120.400 -0.127 0.000 2.057 147 K HA -0.086 4.234 4.320 0.001 0.000 0.207 147 K C 1.900 178.429 176.600 -0.118 0.000 1.049 147 K CA 1.259 57.488 56.287 -0.097 0.000 0.931 147 K CB -0.641 31.819 32.500 -0.067 0.000 0.714 147 K HN 0.371 nan 8.250 nan 0.000 0.440 148 L N 0.637 121.763 121.223 -0.163 0.000 2.046 148 L HA -0.234 4.107 4.340 0.001 0.000 0.208 148 L C 1.899 178.630 176.870 -0.231 0.000 1.077 148 L CA 1.679 56.417 54.840 -0.169 0.000 0.747 148 L CB -0.224 41.722 42.059 -0.189 0.000 0.896 148 L HN 0.142 nan 8.230 nan 0.000 0.432 149 K N -0.386 119.759 120.400 -0.425 0.000 2.063 149 K HA -0.194 4.126 4.320 0.001 0.000 0.208 149 K C 1.727 178.240 176.600 -0.144 0.000 1.048 149 K CA 1.709 57.710 56.287 -0.478 0.000 0.928 149 K CB -0.342 31.825 32.500 -0.555 0.000 0.713 149 K HN 0.389 nan 8.250 nan 0.000 0.442 150 D N 0.225 120.556 120.400 -0.115 0.000 2.144 150 D HA -0.111 4.530 4.640 0.001 0.000 0.199 150 D C 1.872 178.161 176.300 -0.017 0.000 0.984 150 D CA 1.323 55.294 54.000 -0.049 0.000 0.834 150 D CB -0.338 40.434 40.800 -0.047 0.000 0.955 150 D HN 0.161 nan 8.370 nan 0.000 0.465 151 T N 0.321 114.861 114.554 -0.024 0.000 2.812 151 T HA -0.056 4.294 4.350 0.001 0.000 0.264 151 T C 2.270 176.990 174.700 0.033 0.000 1.042 151 T CA 0.513 62.614 62.100 0.002 0.000 1.140 151 T CB -0.254 68.611 68.868 -0.005 0.000 0.870 151 T HN -0.039 nan 8.240 nan 0.000 0.445 152 V N 1.404 121.354 119.914 0.060 0.000 2.332 152 V HA -0.181 3.940 4.120 0.001 0.000 0.248 152 V C 2.517 178.671 176.094 0.101 0.000 1.055 152 V CA 1.681 64.052 62.300 0.118 0.000 1.038 152 V CB -0.477 31.496 31.823 0.251 0.000 0.651 152 V HN 0.318 nan 8.190 nan 0.000 0.450 153 K N 0.695 121.148 120.400 0.088 0.000 2.026 153 K HA -0.196 4.125 4.320 0.001 0.000 0.208 153 K C 2.215 178.843 176.600 0.047 0.000 1.048 153 K CA 1.721 58.050 56.287 0.071 0.000 0.929 153 K CB -0.367 32.166 32.500 0.055 0.000 0.713 153 K HN 0.396 nan 8.250 nan 0.000 0.439 154 K N 0.292 120.713 120.400 0.034 0.000 2.103 154 K HA -0.137 4.184 4.320 0.001 0.000 0.207 154 K C 1.726 178.344 176.600 0.030 0.000 1.048 154 K CA 1.444 57.746 56.287 0.026 0.000 0.930 154 K CB -0.099 32.412 32.500 0.017 0.000 0.716 154 K HN 0.182 nan 8.250 nan 0.000 0.444 155 L N 0.267 121.512 121.223 0.037 0.000 2.478 155 L HA 0.048 4.388 4.340 0.001 0.000 0.223 155 L C 1.236 178.130 176.870 0.040 0.000 1.140 155 L CA 0.404 55.267 54.840 0.037 0.000 0.842 155 L CB -0.493 41.592 42.059 0.042 0.000 0.953 155 L HN 0.614 nan 8.230 nan 0.000 0.452 156 G N 0.516 109.342 108.800 0.044 0.000 2.553 156 G HA2 -0.387 3.573 3.960 0.001 0.000 0.242 156 G HA3 -0.387 3.573 3.960 0.001 0.000 0.242 156 G C 0.505 175.434 174.900 0.049 0.000 1.277 156 G CA 0.357 45.482 45.100 0.043 0.000 0.910 156 G HN 0.300 nan 8.290 nan 0.000 0.576 157 E N -0.436 119.790 120.200 0.043 0.000 2.160 157 E HA -0.112 4.239 4.350 0.001 0.000 0.195 157 E C 2.627 179.259 176.600 0.055 0.000 0.991 157 E CA 1.805 58.232 56.400 0.045 0.000 0.810 157 E CB -0.332 29.388 29.700 0.033 0.000 0.742 157 E HN 0.545 nan 8.360 nan 0.000 0.466 158 S N -0.960 114.771 115.700 0.051 0.000 2.442 158 S HA -0.089 4.382 4.470 0.001 0.000 0.236 158 S C 1.769 176.406 174.600 0.061 0.000 1.007 158 S CA 1.151 59.385 58.200 0.056 0.000 0.965 158 S CB -0.361 62.866 63.200 0.045 0.000 0.773 158 S HN 0.490 nan 8.310 nan 0.000 0.504 159 G N 0.525 109.362 108.800 0.062 0.000 2.403 159 G HA2 -0.094 3.866 3.960 0.001 0.000 0.216 159 G HA3 -0.094 3.866 3.960 0.001 0.000 0.216 159 G C 1.309 176.260 174.900 0.084 0.000 1.154 159 G CA 0.528 45.671 45.100 0.072 0.000 0.784 159 G HN 0.598 nan 8.290 nan 0.000 0.538 160 E N 0.129 120.377 120.200 0.079 0.000 2.072 160 E HA -0.079 4.271 4.350 0.001 0.000 0.191 160 E C 2.500 179.153 176.600 0.088 0.000 0.985 160 E CA 0.567 57.009 56.400 0.071 0.000 0.801 160 E CB -0.062 29.672 29.700 0.057 0.000 0.750 160 E HN 0.269 nan 8.360 nan 0.000 0.452 161 I N 1.709 122.344 120.570 0.108 0.000 2.208 161 I HA -0.275 3.896 4.170 0.001 0.000 0.245 161 I C 2.411 178.573 176.117 0.074 0.000 1.097 161 I CA 1.451 62.837 61.300 0.143 0.000 1.363 161 I CB -1.029 37.073 38.000 0.170 0.000 1.051 161 I HN 0.092 nan 8.210 nan 0.000 0.413 162 K N 1.176 121.613 120.400 0.062 0.000 2.063 162 K HA -0.195 4.126 4.320 0.001 0.000 0.208 162 K C 2.196 178.819 176.600 0.038 0.000 1.048 162 K CA 1.831 58.143 56.287 0.042 0.000 0.928 162 K CB -0.060 32.468 32.500 0.047 0.000 0.713 162 K HN 0.260 nan 8.250 nan 0.000 0.442 163 A N 1.129 123.984 122.820 0.058 0.000 1.902 163 A HA -0.122 4.198 4.320 0.001 0.000 0.217 163 A C 2.073 179.678 177.584 0.035 0.000 1.181 163 A CA 1.524 53.600 52.037 0.065 0.000 0.623 163 A CB -0.537 18.517 19.000 0.089 0.000 0.818 163 A HN 0.373 nan 8.150 nan 0.000 0.443 164 I N -0.306 120.274 120.570 0.017 0.000 2.315 164 I HA -0.165 4.006 4.170 0.001 0.000 0.248 164 I C 2.558 178.621 176.117 -0.088 0.000 1.117 164 I CA 1.031 62.314 61.300 -0.028 0.000 1.404 164 I CB -0.507 37.477 38.000 -0.026 0.000 1.071 164 I HN 0.388 nan 8.210 nan 0.000 0.419 165 G N 0.091 108.837 108.800 -0.091 0.000 2.509 165 G HA2 -0.150 3.811 3.960 0.001 0.000 0.218 165 G HA3 -0.150 3.811 3.960 0.001 0.000 0.218 165 G C 1.273 176.152 174.900 -0.036 0.000 1.124 165 G CA 0.281 45.321 45.100 -0.100 0.000 0.776 165 G HN 0.434 nan 8.290 nan 0.000 0.547 166 E N -0.278 119.925 120.200 0.005 0.000 2.451 166 E HA 0.264 4.615 4.350 0.001 0.000 0.194 166 E C 1.757 178.406 176.600 0.082 0.000 1.027 166 E CA -0.391 56.035 56.400 0.042 0.000 0.914 166 E CB 0.269 30.001 29.700 0.052 0.000 1.054 166 E HN 0.343 nan 8.360 nan 0.000 0.461 167 L N 1.667 122.934 121.223 0.073 0.000 2.191 167 L HA -0.197 4.143 4.340 0.001 0.000 0.212 167 L C 2.204 179.213 176.870 0.232 0.000 1.103 167 L CA 1.053 55.966 54.840 0.122 0.000 0.769 167 L CB -0.346 41.751 42.059 0.064 0.000 0.908 167 L HN 0.262 nan 8.230 nan 0.000 0.438 168 D N 0.387 120.930 120.400 0.238 0.000 2.117 168 D HA -0.227 4.414 4.640 0.001 0.000 0.197 168 D C 2.122 178.613 176.300 0.318 0.000 0.987 168 D CA 1.305 55.539 54.000 0.390 0.000 0.829 168 D CB -0.516 40.397 40.800 0.189 0.000 0.961 168 D HN 0.339 nan 8.370 nan 0.000 0.460 169 L N -0.084 121.251 121.223 0.188 0.000 2.072 169 L HA -0.004 4.337 4.340 0.001 0.000 0.205 169 L C 2.872 179.855 176.870 0.189 0.000 1.079 169 L CA 0.461 55.393 54.840 0.153 0.000 0.752 169 L CB -0.410 41.714 42.059 0.108 0.000 0.906 169 L HN 0.032 nan 8.230 nan 0.000 0.436 170 L N -0.933 120.412 121.223 0.204 0.000 2.046 170 L HA -0.253 4.087 4.340 0.001 0.000 0.208 170 L C 2.577 179.613 176.870 0.276 0.000 1.077 170 L CA 1.347 56.313 54.840 0.211 0.000 0.747 170 L CB -0.221 41.947 42.059 0.182 0.000 0.896 170 L HN 0.138 nan 8.230 nan 0.000 0.432 171 F N -0.072 119.981 119.950 0.170 0.000 2.113 171 F HA -0.237 4.291 4.527 0.002 0.000 0.297 171 F C 2.316 178.244 175.800 0.214 0.000 1.103 171 F CA 1.570 59.698 58.000 0.212 0.000 1.248 171 F CB -0.197 38.940 39.000 0.228 0.000 0.999 171 F HN 0.032 nan 8.300 nan 0.000 0.475 172 M N -0.571 119.094 119.600 0.109 0.000 2.319 172 M HA -0.101 4.380 4.480 0.001 0.000 0.265 172 M C 2.246 178.489 176.300 -0.095 0.000 1.068 172 M CA 1.007 56.266 55.300 -0.068 0.000 1.118 172 M CB -1.375 31.265 32.600 0.066 0.000 1.395 172 M HN 0.080 nan 8.290 nan 0.000 0.435 173 S N 1.116 116.828 115.700 0.021 0.000 2.383 173 S HA -0.089 4.382 4.470 0.001 0.000 0.227 173 S C 1.860 176.463 174.600 0.005 0.000 1.026 173 S CA 0.777 59.000 58.200 0.039 0.000 0.981 173 S CB -0.300 63.041 63.200 0.235 0.000 0.818 173 S HN 0.300 nan 8.310 nan 0.000 0.472 174 L N 2.374 123.612 121.223 0.025 0.000 2.017 174 L HA -0.044 4.296 4.340 0.001 0.000 0.208 174 L C 2.484 179.254 176.870 -0.167 0.000 1.073 174 L CA 1.687 56.546 54.840 0.032 0.000 0.745 174 L CB -0.577 41.583 42.059 0.168 0.000 0.894 174 L HN 0.126 nan 8.230 nan 0.000 0.432 175 R N -0.123 120.086 120.500 -0.484 0.000 2.073 175 R HA -0.161 4.180 4.340 0.001 0.000 0.234 175 R C 1.953 177.905 176.300 -0.580 0.000 1.134 175 R CA 1.853 57.303 56.100 -1.084 0.000 0.952 175 R CB -0.825 28.732 30.300 -1.240 0.000 0.850 175 R HN 0.472 nan 8.270 nan 0.000 0.433 176 N N 0.770 119.259 118.700 -0.352 0.000 2.166 176 N HA -0.117 4.624 4.740 0.001 0.000 0.186 176 N C 1.601 177.005 175.510 -0.177 0.000 1.019 176 N CA 1.635 54.542 53.050 -0.238 0.000 0.856 176 N CB -0.342 38.028 38.487 -0.197 0.000 0.993 176 N HN 0.342 nan 8.380 nan 0.000 0.426 177 A N -0.377 122.362 122.820 -0.135 0.000 1.970 177 A HA -0.020 4.301 4.320 0.001 0.000 0.216 177 A C 2.280 179.844 177.584 -0.034 0.000 1.170 177 A CA 0.847 52.849 52.037 -0.058 0.000 0.645 177 A CB -0.356 18.657 19.000 0.022 0.000 0.816 177 A HN 0.416 nan 8.150 nan 0.000 0.447 178 c N -1.062 117.505 118.600 -0.055 0.000 2.865 178 c HA 0.434 5.005 4.570 0.001 0.000 0.280 178 c C 1.316 175.410 174.090 0.007 0.000 1.255 178 c CA -0.792 55.544 56.329 0.010 0.000 1.705 178 c CB -0.948 41.611 42.510 0.081 0.000 2.080 178 c HN 0.488 nan 8.230 nan 0.000 0.591 179 I N 0.000 120.526 120.570 -0.073 0.000 2.984 179 I HA 0.000 4.171 4.170 0.001 0.000 0.288 179 I CA 0.000 61.277 61.300 -0.038 0.000 1.566 179 I CB 0.000 37.926 38.000 -0.123 0.000 1.214 179 I HN 0.000 nan 8.210 nan 0.000 0.494