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 1ymu_1_A DATA FIRST_RESID 5 DATA SEQUENCE ELKFLVVDDF STGRRIVRNL LKELGFNNVE EAEDGVDALN KLQAGGYGFV DATA SEQUENCE ISDWNMPNMD GLELLKTIRA DGAMSALPVL MVTAEAKKEN IIAAAQAGAS DATA SEQUENCE GYVVKPFTAA TLEEKLNKIF EKLGM 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.678 176.600 0.130 0.000 1.382 5 E CA 0.000 56.474 56.400 0.124 0.000 0.976 5 E CB 0.000 29.824 29.700 0.206 0.000 0.812 6 L N 1.813 123.138 121.223 0.170 0.000 2.529 6 L HA 0.051 4.411 4.340 0.033 0.000 0.287 6 L C 0.200 177.156 176.870 0.143 0.000 1.241 6 L CA 0.838 55.730 54.840 0.088 0.000 0.857 6 L CB 0.210 42.258 42.059 -0.017 0.000 1.113 6 L HN 0.341 nan 8.230 nan 0.000 0.504 7 K N 3.472 123.892 120.400 0.032 0.000 2.300 7 K HA 0.307 4.647 4.320 0.033 0.000 0.264 7 K C -0.777 175.911 176.600 0.148 0.000 1.083 7 K CA -0.491 55.829 56.287 0.055 0.000 0.958 7 K CB 0.375 32.766 32.500 -0.183 0.000 1.318 7 K HN 0.167 nan 8.250 nan 0.000 0.448 8 F N 2.812 122.838 119.950 0.127 0.000 2.403 8 F HA 0.283 4.829 4.527 0.031 0.000 0.320 8 F C 0.154 176.111 175.800 0.262 0.000 1.176 8 F CA -0.540 57.569 58.000 0.182 0.000 1.206 8 F CB 0.661 39.703 39.000 0.070 0.000 1.235 8 F HN 0.295 nan 8.300 nan 0.000 0.565 9 L N 2.412 123.892 121.223 0.428 0.000 2.406 9 L HA 0.622 4.982 4.340 0.033 0.000 0.272 9 L C -1.416 175.591 176.870 0.228 0.000 0.980 9 L CA -0.594 54.413 54.840 0.278 0.000 0.831 9 L CB 1.494 43.601 42.059 0.080 0.000 1.253 9 L HN 0.275 nan 8.230 nan 0.000 0.406 10 V N 5.799 125.825 119.914 0.187 0.000 2.398 10 V HA 0.606 4.747 4.120 0.033 0.000 0.286 10 V C -0.394 175.764 176.094 0.108 0.000 1.026 10 V CA -0.626 61.769 62.300 0.158 0.000 0.868 10 V CB 1.730 33.640 31.823 0.146 0.000 0.982 10 V HN 0.531 nan 8.190 nan 0.000 0.443 11 V N 3.741 123.709 119.914 0.091 0.000 2.448 11 V HA 0.753 4.893 4.120 0.033 0.000 0.295 11 V C -0.762 175.380 176.094 0.079 0.000 1.025 11 V CA -0.355 61.981 62.300 0.059 0.000 0.859 11 V CB 1.777 33.611 31.823 0.019 0.000 0.988 11 V HN 0.953 nan 8.190 nan 0.000 0.431 12 D N 2.413 122.864 120.400 0.085 0.000 2.687 12 D HA 0.098 4.758 4.640 0.033 0.000 0.213 12 D C -0.010 176.369 176.300 0.132 0.000 1.218 12 D CA -0.337 53.731 54.000 0.115 0.000 0.768 12 D CB 1.902 42.786 40.800 0.140 0.000 1.855 12 D HN 0.670 nan 8.370 nan 0.000 0.508 13 D N 1.809 122.302 120.400 0.154 0.000 2.363 13 D HA -0.053 4.607 4.640 0.033 0.000 0.226 13 D C 0.213 176.647 176.300 0.223 0.000 1.020 13 D CA 0.025 54.120 54.000 0.159 0.000 0.892 13 D CB -0.160 40.726 40.800 0.143 0.000 0.900 13 D HN 0.089 nan 8.370 nan 0.000 0.531 14 F N 1.274 121.243 119.950 0.033 0.000 2.334 14 F HA 0.206 4.754 4.527 0.036 0.000 0.367 14 F C 1.680 177.495 175.800 0.025 0.000 1.115 14 F CA -0.840 57.177 58.000 0.028 0.000 1.116 14 F CB 1.680 40.699 39.000 0.031 0.000 1.230 14 F HN -0.233 nan 8.300 nan 0.000 0.484 15 S N 2.320 118.016 115.700 -0.006 0.000 2.372 15 S HA -0.241 4.250 4.470 0.033 0.000 0.227 15 S C 2.120 176.754 174.600 0.056 0.000 1.044 15 S CA 2.545 60.749 58.200 0.007 0.000 1.050 15 S CB -0.130 63.036 63.200 -0.057 0.000 0.901 15 S HN 0.803 nan 8.310 nan 0.000 0.447 16 T N 0.822 115.420 114.554 0.074 0.000 2.607 16 T HA -0.078 4.292 4.350 0.033 0.000 0.267 16 T C 1.881 176.657 174.700 0.127 0.000 1.049 16 T CA 1.561 63.727 62.100 0.111 0.000 1.162 16 T CB -1.253 67.711 68.868 0.159 0.000 0.863 16 T HN 0.601 nan 8.240 nan 0.000 0.424 17 G N 1.425 110.344 108.800 0.198 0.000 2.450 17 G HA2 -0.232 3.748 3.960 0.033 0.000 0.220 17 G HA3 -0.232 3.748 3.960 0.033 0.000 0.220 17 G C 1.689 176.653 174.900 0.106 0.000 1.130 17 G CA 0.382 45.558 45.100 0.125 0.000 0.760 17 G HN 0.439 nan 8.290 nan 0.000 0.557 18 R N -0.273 120.298 120.500 0.118 0.000 2.148 18 R HA 0.049 4.409 4.340 0.033 0.000 0.227 18 R C 2.554 178.898 176.300 0.074 0.000 1.103 18 R CA 0.930 57.089 56.100 0.099 0.000 0.983 18 R CB -0.214 30.142 30.300 0.092 0.000 0.874 18 R HN 0.280 nan 8.270 nan 0.000 0.451 19 R N 0.974 121.511 120.500 0.061 0.000 2.057 19 R HA -0.064 4.296 4.340 0.033 0.000 0.229 19 R C 2.088 178.404 176.300 0.026 0.000 1.136 19 R CA 1.121 57.245 56.100 0.040 0.000 0.952 19 R CB -0.250 30.069 30.300 0.031 0.000 0.848 19 R HN 0.008 nan 8.270 nan 0.000 0.430 20 I N -0.149 120.431 120.570 0.016 0.000 2.076 20 I HA -0.308 3.882 4.170 0.033 0.000 0.237 20 I C 2.205 178.317 176.117 -0.007 0.000 1.059 20 I CA 1.369 62.656 61.300 -0.022 0.000 1.317 20 I CB -0.442 37.512 38.000 -0.077 0.000 1.037 20 I HN -0.010 nan 8.210 nan 0.000 0.398 21 V N 0.479 120.410 119.914 0.029 0.000 2.282 21 V HA -0.362 3.779 4.120 0.033 0.000 0.249 21 V C 2.613 178.742 176.094 0.058 0.000 1.057 21 V CA 2.287 64.646 62.300 0.097 0.000 1.032 21 V CB -0.903 31.023 31.823 0.171 0.000 0.645 21 V HN 0.410 nan 8.190 nan 0.000 0.447 22 R N 0.130 120.659 120.500 0.049 0.000 2.117 22 R HA -0.202 4.158 4.340 0.033 0.000 0.243 22 R C 2.190 178.499 176.300 0.015 0.000 1.143 22 R CA 1.959 58.079 56.100 0.032 0.000 0.968 22 R CB -0.263 30.064 30.300 0.045 0.000 0.863 22 R HN 0.583 nan 8.270 nan 0.000 0.444 23 N N 0.153 118.861 118.700 0.014 0.000 2.300 23 N HA -0.108 4.652 4.740 0.033 0.000 0.179 23 N C 1.550 177.062 175.510 0.003 0.000 1.016 23 N CA 0.704 53.757 53.050 0.005 0.000 0.876 23 N CB -0.029 38.458 38.487 -0.000 0.000 0.979 23 N HN 0.127 nan 8.380 nan 0.000 0.432 24 L N 1.238 122.470 121.223 0.015 0.000 2.201 24 L HA 0.004 4.364 4.340 0.033 0.000 0.212 24 L C 2.218 179.105 176.870 0.028 0.000 1.105 24 L CA 0.901 55.760 54.840 0.033 0.000 0.775 24 L CB -1.047 41.065 42.059 0.088 0.000 0.913 24 L HN 0.145 nan 8.230 nan 0.000 0.440 25 L N -0.898 120.325 121.223 0.001 0.000 2.023 25 L HA -0.197 4.163 4.340 0.033 0.000 0.205 25 L C 2.596 179.481 176.870 0.024 0.000 1.073 25 L CA 1.158 55.999 54.840 0.002 0.000 0.745 25 L CB -0.511 41.424 42.059 -0.207 0.000 0.900 25 L HN 0.244 nan 8.230 nan 0.000 0.435 26 K N 1.075 121.474 120.400 -0.001 0.000 2.032 26 K HA -0.247 4.093 4.320 0.033 0.000 0.209 26 K C 1.899 178.474 176.600 -0.041 0.000 1.048 26 K CA 2.040 58.321 56.287 -0.011 0.000 0.927 26 K CB -0.054 32.446 32.500 -0.000 0.000 0.712 26 K HN 0.446 nan 8.250 nan 0.000 0.441 27 E N 0.143 120.324 120.200 -0.031 0.000 2.472 27 E HA -0.158 4.212 4.350 0.033 0.000 0.200 27 E C 1.481 178.042 176.600 -0.065 0.000 1.046 27 E CA 0.604 56.980 56.400 -0.040 0.000 0.871 27 E CB 0.062 29.748 29.700 -0.023 0.000 0.806 27 E HN 0.218 nan 8.360 nan 0.000 0.533 28 L N -0.327 120.841 121.223 -0.092 0.000 2.590 28 L HA 0.383 4.743 4.340 0.033 0.000 0.227 28 L C 1.335 177.977 176.870 -0.379 0.000 1.099 28 L CA 1.108 55.851 54.840 -0.162 0.000 0.872 28 L CB 0.935 42.958 42.059 -0.060 0.000 1.088 28 L HN 0.373 nan 8.230 nan 0.000 0.479 29 G N -1.260 107.347 108.800 -0.320 0.000 2.148 29 G HA2 -0.247 3.733 3.960 0.033 0.000 0.203 29 G HA3 -0.247 3.733 3.960 0.033 0.000 0.203 29 G C -0.072 174.585 174.900 -0.404 0.000 0.993 29 G CA -0.291 44.590 45.100 -0.366 0.000 0.661 29 G HN 0.087 nan 8.290 nan 0.000 0.518 30 F N 2.073 121.991 119.950 -0.054 0.000 2.332 30 F HA 0.409 4.956 4.527 0.033 0.000 0.368 30 F C 1.254 177.032 175.800 -0.037 0.000 1.110 30 F CA -1.098 56.880 58.000 -0.036 0.000 1.087 30 F CB 1.137 40.016 39.000 -0.201 0.000 1.235 30 F HN 0.094 nan 8.300 nan 0.000 0.470 31 N N 1.293 120.097 118.700 0.173 0.000 2.305 31 N HA -0.090 4.670 4.740 0.033 0.000 0.179 31 N C 0.314 175.901 175.510 0.128 0.000 1.019 31 N CA 0.652 53.767 53.050 0.109 0.000 0.869 31 N CB -0.352 38.175 38.487 0.067 0.000 1.000 31 N HN 0.319 nan 8.380 nan 0.000 0.431 32 N N 1.242 120.044 118.700 0.169 0.000 2.543 32 N HA 0.069 4.829 4.740 0.033 0.000 0.289 32 N C -1.330 174.309 175.510 0.215 0.000 1.223 32 N CA 0.130 53.272 53.050 0.155 0.000 1.080 32 N CB -0.065 38.501 38.487 0.132 0.000 1.450 32 N HN 0.037 nan 8.380 nan 0.000 0.501 33 V N 3.162 123.177 119.914 0.169 0.000 2.340 33 V HA 0.241 4.381 4.120 0.033 0.000 0.277 33 V C 0.135 176.332 176.094 0.171 0.000 1.017 33 V CA -0.837 61.579 62.300 0.192 0.000 0.820 33 V CB 1.498 33.387 31.823 0.110 0.000 1.028 33 V HN 0.310 nan 8.190 nan 0.000 0.436 34 E N 3.470 123.806 120.200 0.226 0.000 2.292 34 E HA 0.613 4.983 4.350 0.033 0.000 0.258 34 E C -0.205 176.512 176.600 0.194 0.000 1.115 34 E CA -0.446 56.081 56.400 0.213 0.000 0.929 34 E CB 1.900 31.780 29.700 0.300 0.000 1.161 34 E HN 0.870 nan 8.360 nan 0.000 0.453 35 E N -0.938 119.347 120.200 0.142 0.000 2.408 35 E HA 0.794 5.164 4.350 0.033 0.000 0.275 35 E C -1.389 175.249 176.600 0.064 0.000 0.935 35 E CA -1.258 55.204 56.400 0.103 0.000 0.775 35 E CB 1.902 31.657 29.700 0.092 0.000 1.277 35 E HN 0.354 nan 8.360 nan 0.000 0.455 36 A N 0.891 123.737 122.820 0.043 0.000 2.469 36 A HA 0.471 4.811 4.320 0.033 0.000 0.299 36 A C -0.258 177.344 177.584 0.029 0.000 1.098 36 A CA -0.672 51.375 52.037 0.016 0.000 0.737 36 A CB 1.620 20.605 19.000 -0.025 0.000 1.312 36 A HN 0.751 nan 8.150 nan 0.000 0.414 37 E N -0.312 119.901 120.200 0.022 0.000 2.460 37 E HA 0.189 4.559 4.350 0.033 0.000 0.200 37 E C -0.940 175.678 176.600 0.030 0.000 1.011 37 E CA 0.708 57.129 56.400 0.035 0.000 0.912 37 E CB 0.471 30.189 29.700 0.031 0.000 0.953 37 E HN 0.801 nan 8.360 nan 0.000 0.494 38 D N -2.954 117.450 120.400 0.007 0.000 2.710 38 D HA 0.119 4.779 4.640 0.033 0.000 0.276 38 D C 0.868 177.151 176.300 -0.029 0.000 1.267 38 D CA -0.382 53.615 54.000 -0.004 0.000 0.772 38 D CB -0.052 40.749 40.800 0.002 0.000 1.299 38 D HN -0.117 nan 8.370 nan 0.000 0.421 39 G N -0.366 108.408 108.800 -0.044 0.000 2.556 39 G HA2 -0.284 3.696 3.960 0.033 0.000 0.220 39 G HA3 -0.284 3.696 3.960 0.033 0.000 0.220 39 G C 1.320 176.186 174.900 -0.056 0.000 1.156 39 G CA 1.761 46.824 45.100 -0.063 0.000 0.766 39 G HN 0.386 nan 8.290 nan 0.000 0.583 40 V N 0.970 120.859 119.914 -0.041 0.000 2.343 40 V HA -0.150 3.990 4.120 0.033 0.000 0.247 40 V C 2.520 178.590 176.094 -0.039 0.000 1.051 40 V CA 2.065 64.342 62.300 -0.037 0.000 1.036 40 V CB -0.404 31.404 31.823 -0.025 0.000 0.654 40 V HN 0.339 nan 8.190 nan 0.000 0.451 41 D N -0.041 120.339 120.400 -0.033 0.000 2.178 41 D HA -0.111 4.549 4.640 0.033 0.000 0.201 41 D C 2.094 178.358 176.300 -0.060 0.000 0.980 41 D CA 1.468 55.449 54.000 -0.033 0.000 0.842 41 D CB 0.209 40.999 40.800 -0.016 0.000 0.948 41 D HN 0.420 nan 8.370 nan 0.000 0.472 42 A N 0.468 123.242 122.820 -0.076 0.000 1.840 42 A HA -0.046 4.294 4.320 0.033 0.000 0.214 42 A C 2.533 180.029 177.584 -0.146 0.000 1.198 42 A CA 0.718 52.682 52.037 -0.122 0.000 0.608 42 A CB -0.886 18.050 19.000 -0.105 0.000 0.839 42 A HN 0.255 nan 8.150 nan 0.000 0.443 43 L N 0.440 121.599 121.223 -0.107 0.000 1.990 43 L HA -0.293 4.067 4.340 0.033 0.000 0.213 43 L C 2.665 179.483 176.870 -0.087 0.000 1.072 43 L CA 1.888 56.670 54.840 -0.096 0.000 0.755 43 L CB -0.771 41.245 42.059 -0.071 0.000 0.889 43 L HN 0.631 nan 8.230 nan 0.000 0.432 44 N N 0.509 119.169 118.700 -0.067 0.000 2.137 44 N HA -0.235 4.525 4.740 0.033 0.000 0.190 44 N C 1.756 177.233 175.510 -0.055 0.000 1.017 44 N CA 1.624 54.646 53.050 -0.047 0.000 0.859 44 N CB 0.086 38.554 38.487 -0.031 0.000 1.002 44 N HN 0.431 nan 8.380 nan 0.000 0.428 45 K N 0.336 120.672 120.400 -0.106 0.000 2.076 45 K HA 0.022 4.362 4.320 0.033 0.000 0.204 45 K C 2.280 178.735 176.600 -0.242 0.000 1.051 45 K CA 0.554 56.753 56.287 -0.147 0.000 0.949 45 K CB -0.049 32.308 32.500 -0.238 0.000 0.726 45 K HN 0.169 nan 8.250 nan 0.000 0.443 46 L N 1.476 122.503 121.223 -0.327 0.000 2.131 46 L HA -0.193 4.167 4.340 0.033 0.000 0.210 46 L C 2.272 179.117 176.870 -0.041 0.000 1.092 46 L CA 1.164 55.843 54.840 -0.269 0.000 0.759 46 L CB -0.315 41.611 42.059 -0.222 0.000 0.903 46 L HN 0.240 nan 8.230 nan 0.000 0.435 47 Q N -0.501 119.276 119.800 -0.038 0.000 2.443 47 Q HA -0.175 4.185 4.340 0.033 0.000 0.213 47 Q C 2.166 178.188 176.000 0.037 0.000 0.982 47 Q CA 1.156 56.959 55.803 -0.001 0.000 0.894 47 Q CB -0.136 28.594 28.738 -0.013 0.000 0.947 47 Q HN 0.572 nan 8.270 nan 0.000 0.480 48 A N 0.458 123.326 122.820 0.080 0.000 2.081 48 A HA 0.337 4.677 4.320 0.033 0.000 0.214 48 A C 1.111 178.768 177.584 0.121 0.000 1.158 48 A CA 0.864 52.963 52.037 0.103 0.000 0.724 48 A CB -0.209 18.874 19.000 0.139 0.000 0.826 48 A HN 0.407 nan 8.150 nan 0.000 0.463 49 G N -2.704 106.207 108.800 0.185 0.000 2.760 49 G HA2 0.348 4.329 3.960 0.033 0.000 0.246 49 G HA3 0.348 4.329 3.960 0.033 0.000 0.246 49 G C 1.104 176.083 174.900 0.131 0.000 1.359 49 G CA 0.431 45.627 45.100 0.161 0.000 0.861 49 G HN 2.048 nan 8.290 nan 0.000 0.541 50 G N -2.354 106.468 108.800 0.037 0.000 2.225 50 G HA2 -0.170 3.810 3.960 0.033 0.000 0.254 50 G HA3 -0.170 3.810 3.960 0.033 0.000 0.254 50 G C 0.496 175.296 174.900 -0.166 0.000 0.988 50 G CA 1.167 46.216 45.100 -0.084 0.000 0.625 50 G HN 1.703 nan 8.290 nan 0.000 0.527 51 Y N 0.982 121.278 120.300 -0.005 0.000 2.393 51 Y HA 0.466 5.036 4.550 0.033 0.000 0.338 51 Y C 1.640 177.516 175.900 -0.039 0.000 1.029 51 Y CA 0.721 58.815 58.100 -0.010 0.000 1.239 51 Y CB 1.707 40.163 38.460 -0.007 0.000 1.170 51 Y HN 0.101 nan 8.280 nan 0.000 0.515 52 G N 3.048 111.872 108.800 0.041 0.000 3.020 52 G HA2 0.083 4.063 3.960 0.033 0.000 0.217 52 G HA3 0.083 4.063 3.960 0.033 0.000 0.217 52 G C -0.662 174.214 174.900 -0.040 0.000 1.144 52 G CA 0.260 45.352 45.100 -0.013 0.000 0.760 52 G HN 0.449 nan 8.290 nan 0.000 0.548 53 F N -0.092 119.712 119.950 -0.243 0.000 2.641 53 F HA 0.580 5.124 4.527 0.028 0.000 0.308 53 F C -1.390 174.327 175.800 -0.138 0.000 1.105 53 F CA -0.952 56.852 58.000 -0.327 0.000 0.964 53 F CB 2.294 40.755 39.000 -0.899 0.000 1.294 53 F HN -0.157 nan 8.300 nan 0.000 0.442 54 V N 5.960 125.803 119.914 -0.118 0.000 2.525 54 V HA 0.520 4.660 4.120 0.033 0.000 0.299 54 V C -0.486 175.689 176.094 0.134 0.000 1.034 54 V CA -0.664 61.658 62.300 0.038 0.000 0.863 54 V CB 1.763 33.536 31.823 -0.083 0.000 0.999 54 V HN 0.539 nan 8.190 nan 0.000 0.423 55 I N 4.366 125.076 120.570 0.233 0.000 2.433 55 I HA 0.715 4.905 4.170 0.033 0.000 0.292 55 I C -0.101 176.091 176.117 0.124 0.000 1.001 55 I CA -0.156 61.270 61.300 0.210 0.000 1.119 55 I CB 2.194 40.348 38.000 0.256 0.000 1.289 55 I HN 0.768 nan 8.210 nan 0.000 0.438 56 S N 2.458 118.211 115.700 0.087 0.000 2.536 56 S HA 0.448 4.938 4.470 0.033 0.000 0.271 56 S C -1.041 173.608 174.600 0.082 0.000 1.134 56 S CA -1.031 57.205 58.200 0.059 0.000 0.897 56 S CB 2.177 65.369 63.200 -0.014 0.000 1.094 56 S HN 0.584 nan 8.310 nan 0.000 0.473 57 D N 0.542 120.999 120.400 0.095 0.000 2.384 57 D HA 0.219 4.879 4.640 0.033 0.000 0.244 57 D C 0.522 176.901 176.300 0.132 0.000 1.251 57 D CA -0.300 53.785 54.000 0.142 0.000 0.961 57 D CB 0.429 41.303 40.800 0.123 0.000 1.116 57 D HN 0.609 nan 8.370 nan 0.000 0.484 58 W N 0.651 121.968 121.300 0.028 0.000 2.681 58 W HA 0.033 4.707 4.660 0.024 0.000 0.311 58 W C 0.409 176.934 176.519 0.010 0.000 1.100 58 W CA 0.264 57.618 57.345 0.016 0.000 1.504 58 W CB -0.716 28.751 29.460 0.011 0.000 1.201 58 W HN 0.371 nan 8.180 nan 0.000 0.488 59 N N 1.569 120.473 118.700 0.340 0.000 2.434 59 N HA 0.061 4.821 4.740 0.033 0.000 0.268 59 N C -1.018 174.551 175.510 0.098 0.000 1.256 59 N CA 0.981 54.148 53.050 0.194 0.000 0.914 59 N CB -0.017 38.564 38.487 0.158 0.000 1.088 59 N HN -0.024 nan 8.380 nan 0.000 0.478 60 M N 3.781 123.415 119.600 0.056 0.000 2.421 60 M HA 0.373 4.873 4.480 0.033 0.000 0.287 60 M C -2.515 173.803 176.300 0.031 0.000 1.183 60 M CA -1.777 53.549 55.300 0.043 0.000 0.916 60 M CB 2.788 35.397 32.600 0.015 0.000 1.701 60 M HN 0.405 nan 8.290 nan 0.000 0.470 61 P HA 0.252 nan 4.420 nan 0.000 0.274 61 P C -0.501 176.805 177.300 0.011 0.000 1.237 61 P CA 0.291 63.408 63.100 0.028 0.000 0.793 61 P CB 0.850 32.572 31.700 0.037 0.000 0.977 62 N N -1.014 117.689 118.700 0.005 0.000 1.910 62 N HA -0.218 4.542 4.740 0.033 0.000 0.214 62 N C 0.258 175.758 175.510 -0.016 0.000 1.113 62 N CA 1.830 54.877 53.050 -0.005 0.000 3.595 62 N CB -1.056 37.428 38.487 -0.006 0.000 0.733 62 N HN 0.606 nan 8.380 nan 0.000 0.352 63 M N 2.100 121.686 119.600 -0.025 0.000 2.310 63 M HA 0.120 4.620 4.480 0.033 0.000 0.242 63 M C -1.484 174.777 176.300 -0.064 0.000 1.000 63 M CA -0.523 54.749 55.300 -0.046 0.000 0.970 63 M CB 1.280 33.848 32.600 -0.053 0.000 2.191 63 M HN 0.186 nan 8.290 nan 0.000 0.470 64 D N 2.948 123.298 120.400 -0.084 0.000 2.346 64 D HA 0.164 4.825 4.640 0.033 0.000 0.249 64 D C 0.901 177.061 176.300 -0.233 0.000 1.308 64 D CA 0.254 54.175 54.000 -0.132 0.000 0.987 64 D CB 0.406 41.125 40.800 -0.135 0.000 1.114 64 D HN 0.739 nan 8.370 nan 0.000 0.529 65 G N -0.552 108.020 108.800 -0.380 0.000 2.414 65 G HA2 -0.204 3.776 3.960 0.033 0.000 0.215 65 G HA3 -0.204 3.776 3.960 0.033 0.000 0.215 65 G C 1.658 176.186 174.900 -0.620 0.000 1.188 65 G CA 0.532 45.343 45.100 -0.481 0.000 0.783 65 G HN 0.479 nan 8.290 nan 0.000 0.537 66 L N -0.009 120.643 121.223 -0.950 0.000 2.191 66 L HA -0.019 4.341 4.340 0.033 0.000 0.212 66 L C 2.750 179.427 176.870 -0.322 0.000 1.103 66 L CA 1.243 55.676 54.840 -0.678 0.000 0.769 66 L CB -0.071 41.640 42.059 -0.580 0.000 0.908 66 L HN 0.132 nan 8.230 nan 0.000 0.438 67 E N -0.315 119.729 120.200 -0.260 0.000 2.051 67 E HA -0.188 4.183 4.350 0.033 0.000 0.189 67 E C 2.070 178.580 176.600 -0.149 0.000 0.979 67 E CA 0.839 57.145 56.400 -0.156 0.000 0.803 67 E CB -0.420 29.211 29.700 -0.114 0.000 0.761 67 E HN 0.330 nan 8.360 nan 0.000 0.451 68 L N 1.392 122.514 121.223 -0.168 0.000 2.189 68 L HA -0.175 4.185 4.340 0.033 0.000 0.214 68 L C 2.112 178.898 176.870 -0.140 0.000 1.097 68 L CA 1.238 55.993 54.840 -0.141 0.000 0.764 68 L CB -0.747 41.227 42.059 -0.141 0.000 0.900 68 L HN 0.107 nan 8.230 nan 0.000 0.436 69 L N -0.442 120.679 121.223 -0.170 0.000 2.007 69 L HA -0.136 4.224 4.340 0.033 0.000 0.205 69 L C 2.480 179.283 176.870 -0.111 0.000 1.073 69 L CA 1.714 56.467 54.840 -0.146 0.000 0.744 69 L CB -0.953 41.003 42.059 -0.171 0.000 0.898 69 L HN 0.230 nan 8.230 nan 0.000 0.435 70 K N -1.070 119.265 120.400 -0.108 0.000 2.127 70 K HA -0.187 4.153 4.320 0.033 0.000 0.208 70 K C 1.804 178.363 176.600 -0.068 0.000 1.047 70 K CA 2.060 58.300 56.287 -0.077 0.000 0.927 70 K CB -0.390 32.069 32.500 -0.069 0.000 0.716 70 K HN 0.448 nan 8.250 nan 0.000 0.450 71 T N 1.516 116.024 114.554 -0.076 0.000 2.812 71 T HA -0.016 4.354 4.350 0.033 0.000 0.264 71 T C 2.012 176.673 174.700 -0.066 0.000 1.042 71 T CA 0.811 62.871 62.100 -0.066 0.000 1.140 71 T CB -0.114 68.713 68.868 -0.068 0.000 0.870 71 T HN 0.122 nan 8.240 nan 0.000 0.445 72 I N 0.781 121.304 120.570 -0.079 0.000 2.127 72 I HA -0.194 3.996 4.170 0.033 0.000 0.241 72 I C 2.885 178.961 176.117 -0.069 0.000 1.075 72 I CA 1.115 62.367 61.300 -0.079 0.000 1.334 72 I CB -0.297 37.644 38.000 -0.098 0.000 1.040 72 I HN 0.042 nan 8.210 nan 0.000 0.405 73 R N 1.115 121.574 120.500 -0.069 0.000 2.083 73 R HA -0.114 4.246 4.340 0.033 0.000 0.237 73 R C 2.092 178.364 176.300 -0.046 0.000 1.137 73 R CA 1.643 57.708 56.100 -0.058 0.000 0.951 73 R CB -1.148 29.119 30.300 -0.054 0.000 0.851 73 R HN 0.385 nan 8.270 nan 0.000 0.434 74 A N 1.102 123.896 122.820 -0.044 0.000 2.263 74 A HA -0.070 4.270 4.320 0.033 0.000 0.205 74 A C 0.115 177.679 177.584 -0.033 0.000 1.226 74 A CA 0.294 52.310 52.037 -0.036 0.000 0.810 74 A CB -0.312 18.667 19.000 -0.035 0.000 0.784 74 A HN 0.102 nan 8.150 nan 0.000 0.486 75 D N -0.983 119.395 120.400 -0.036 0.000 2.462 75 D HA 0.380 5.040 4.640 0.033 0.000 0.245 75 D C 1.392 177.675 176.300 -0.029 0.000 1.122 75 D CA 0.319 54.300 54.000 -0.032 0.000 0.864 75 D CB 1.244 42.022 40.800 -0.035 0.000 1.098 75 D HN 0.064 nan 8.370 nan 0.000 0.541 76 G N 3.177 111.963 108.800 -0.023 0.000 2.597 76 G HA2 -0.332 3.648 3.960 0.033 0.000 0.222 76 G HA3 -0.332 3.648 3.960 0.033 0.000 0.222 76 G C 1.190 176.077 174.900 -0.020 0.000 1.135 76 G CA 1.141 46.229 45.100 -0.020 0.000 0.759 76 G HN 0.594 nan 8.290 nan 0.000 0.595 77 A N -0.776 122.033 122.820 -0.018 0.000 2.261 77 A HA 0.549 4.889 4.320 0.033 0.000 0.208 77 A C 1.715 179.288 177.584 -0.018 0.000 1.223 77 A CA 0.975 53.003 52.037 -0.014 0.000 0.833 77 A CB -0.167 18.828 19.000 -0.009 0.000 0.830 77 A HN 0.428 nan 8.150 nan 0.000 0.483 78 M N -2.704 116.878 119.600 -0.030 0.000 2.309 78 M HA 0.064 4.564 4.480 0.033 0.000 0.438 78 M C 1.450 177.717 176.300 -0.055 0.000 1.004 78 M CA 0.345 55.619 55.300 -0.042 0.000 1.024 78 M CB 0.385 32.956 32.600 -0.049 0.000 2.095 78 M HN 0.258 nan 8.290 nan 0.000 0.701 79 S N 1.274 116.946 115.700 -0.046 0.000 2.382 79 S HA -0.011 4.479 4.470 0.033 0.000 0.228 79 S C 1.687 176.252 174.600 -0.058 0.000 1.027 79 S CA 1.749 59.919 58.200 -0.049 0.000 0.991 79 S CB 0.109 63.287 63.200 -0.037 0.000 0.823 79 S HN 0.557 nan 8.310 nan 0.000 0.469 80 A N 0.808 123.597 122.820 -0.052 0.000 2.259 80 A HA 0.376 4.716 4.320 0.033 0.000 0.208 80 A C 0.544 178.078 177.584 -0.084 0.000 1.201 80 A CA -0.118 51.886 52.037 -0.055 0.000 0.824 80 A CB -0.305 18.673 19.000 -0.036 0.000 0.838 80 A HN 0.513 nan 8.150 nan 0.000 0.485 81 L N 1.236 122.393 121.223 -0.110 0.000 2.319 81 L HA 0.231 4.591 4.340 0.033 0.000 0.280 81 L C -2.304 174.393 176.870 -0.288 0.000 1.099 81 L CA -1.774 52.961 54.840 -0.174 0.000 0.828 81 L CB 1.054 43.020 42.059 -0.155 0.000 1.150 81 L HN 0.076 nan 8.230 nan 0.000 0.442 82 P HA 0.098 nan 4.420 nan 0.000 0.269 82 P C -0.998 175.828 177.300 -0.789 0.000 1.215 82 P CA -0.143 62.526 63.100 -0.718 0.000 0.780 82 P CB 0.894 31.789 31.700 -1.341 0.000 0.898 83 V N 3.465 123.060 119.914 -0.532 0.000 2.559 83 V HA 0.163 4.303 4.120 0.033 0.000 0.289 83 V C -0.576 175.435 176.094 -0.138 0.000 1.036 83 V CA -0.537 61.578 62.300 -0.309 0.000 0.887 83 V CB 1.579 33.286 31.823 -0.192 0.000 1.022 83 V HN 0.346 nan 8.190 nan 0.000 0.442 84 L N 6.264 127.492 121.223 0.008 0.000 2.290 84 L HA 0.596 4.956 4.340 0.033 0.000 0.284 84 L C -0.064 176.855 176.870 0.081 0.000 1.078 84 L CA 0.284 55.186 54.840 0.104 0.000 0.815 84 L CB 1.145 43.328 42.059 0.208 0.000 1.162 84 L HN 0.486 nan 8.230 nan 0.000 0.435 85 M N 5.591 125.257 119.600 0.111 0.000 2.157 85 M HA 0.313 4.813 4.480 0.033 0.000 0.354 85 M C -0.710 175.716 176.300 0.210 0.000 1.170 85 M CA -0.431 54.978 55.300 0.180 0.000 1.060 85 M CB 1.391 34.172 32.600 0.301 0.000 1.615 85 M HN 0.207 nan 8.290 nan 0.000 0.460 86 V N 4.574 124.619 119.914 0.219 0.000 2.288 86 V HA 0.269 4.409 4.120 0.033 0.000 0.266 86 V C 0.555 176.821 176.094 0.287 0.000 1.048 86 V CA -0.480 61.952 62.300 0.220 0.000 0.842 86 V CB 0.371 32.342 31.823 0.246 0.000 1.064 86 V HN 0.956 nan 8.190 nan 0.000 0.472 87 T N 2.243 116.956 114.554 0.264 0.000 2.810 87 T HA 0.825 5.195 4.350 0.033 0.000 0.277 87 T C 0.052 174.822 174.700 0.118 0.000 0.973 87 T CA -0.452 61.748 62.100 0.167 0.000 0.949 87 T CB 1.925 70.844 68.868 0.084 0.000 1.075 87 T HN 0.815 nan 8.240 nan 0.000 0.537 88 A N -0.476 122.357 122.820 0.021 0.000 2.414 88 A HA 0.781 5.121 4.320 0.033 0.000 0.306 88 A C 0.248 177.815 177.584 -0.027 0.000 1.054 88 A CA -0.179 51.864 52.037 0.011 0.000 0.724 88 A CB 0.964 19.955 19.000 -0.015 0.000 1.267 88 A HN 1.147 nan 8.150 nan 0.000 0.418 89 E N 0.024 120.220 120.200 -0.006 0.000 2.967 89 E HA -0.105 4.265 4.350 0.033 0.000 0.269 89 E C 0.647 177.248 176.600 0.002 0.000 1.189 89 E CA 1.209 57.598 56.400 -0.018 0.000 1.578 89 E CB -1.473 28.196 29.700 -0.052 0.000 1.789 89 E HN 1.840 nan 8.360 nan 0.000 0.535 90 A N 0.164 122.976 122.820 -0.013 0.000 2.098 90 A HA 0.425 4.765 4.320 0.033 0.000 0.179 90 A C -0.773 176.809 177.584 -0.004 0.000 1.358 90 A CA 0.326 52.368 52.037 0.009 0.000 1.998 90 A CB 0.239 19.236 19.000 -0.005 0.000 2.323 90 A HN 0.243 nan 8.150 nan 0.000 0.955 91 K N 1.022 121.394 120.400 -0.047 0.000 3.147 91 K HA 0.425 4.765 4.320 0.033 0.000 0.214 91 K C -0.573 175.936 176.600 -0.150 0.000 1.221 91 K CA -0.413 55.812 56.287 -0.103 0.000 1.117 91 K CB 0.415 32.877 32.500 -0.064 0.000 1.278 91 K HN 0.273 nan 8.250 nan 0.000 0.479 92 K N 2.227 122.518 120.400 -0.181 0.000 2.494 92 K HA -0.102 4.238 4.320 0.033 0.000 0.273 92 K C 1.371 177.837 176.600 -0.224 0.000 0.970 92 K CA 0.305 56.468 56.287 -0.206 0.000 0.963 92 K CB 0.593 32.930 32.500 -0.272 0.000 0.913 92 K HN 0.443 nan 8.250 nan 0.000 0.502 93 E N 2.286 122.378 120.200 -0.179 0.000 2.273 93 E HA -0.315 4.056 4.350 0.033 0.000 0.198 93 E C 0.532 177.027 176.600 -0.176 0.000 1.002 93 E CA 1.364 57.677 56.400 -0.145 0.000 0.828 93 E CB -0.233 29.407 29.700 -0.100 0.000 0.747 93 E HN 0.488 nan 8.360 nan 0.000 0.491 94 N N 1.922 120.444 118.700 -0.297 0.000 2.036 94 N HA -0.164 4.596 4.740 0.033 0.000 0.195 94 N C 2.171 177.520 175.510 -0.268 0.000 1.037 94 N CA 1.647 54.434 53.050 -0.438 0.000 0.855 94 N CB -0.634 37.228 38.487 -1.042 0.000 1.033 94 N HN 0.306 nan 8.380 nan 0.000 0.423 95 I N 0.925 121.286 120.570 -0.349 0.000 2.113 95 I HA -0.320 3.871 4.170 0.033 0.000 0.242 95 I C 1.859 177.871 176.117 -0.174 0.000 1.057 95 I CA 1.425 62.504 61.300 -0.368 0.000 1.314 95 I CB -0.500 37.154 38.000 -0.578 0.000 1.022 95 I HN 0.067 nan 8.210 nan 0.000 0.408 96 I N 0.801 121.291 120.570 -0.132 0.000 2.394 96 I HA -0.199 3.991 4.170 0.033 0.000 0.251 96 I C 2.666 178.782 176.117 -0.003 0.000 1.136 96 I CA 1.284 62.548 61.300 -0.061 0.000 1.425 96 I CB -0.510 37.456 38.000 -0.057 0.000 1.079 96 I HN 0.153 nan 8.210 nan 0.000 0.425 97 A N 0.548 123.387 122.820 0.032 0.000 2.014 97 A HA 0.067 4.407 4.320 0.033 0.000 0.218 97 A C 2.495 180.176 177.584 0.162 0.000 1.163 97 A CA 1.446 53.548 52.037 0.109 0.000 0.652 97 A CB -0.602 18.502 19.000 0.173 0.000 0.808 97 A HN 0.399 nan 8.150 nan 0.000 0.449 98 A N -0.221 122.726 122.820 0.211 0.000 1.898 98 A HA 0.339 4.679 4.320 0.033 0.000 0.214 98 A C 2.439 180.075 177.584 0.088 0.000 1.183 98 A CA 1.507 53.666 52.037 0.204 0.000 0.622 98 A CB -0.830 18.349 19.000 0.298 0.000 0.824 98 A HN 0.874 nan 8.150 nan 0.000 0.444 99 A N -0.348 122.504 122.820 0.054 0.000 1.898 99 A HA -0.210 4.130 4.320 0.033 0.000 0.216 99 A C 2.230 179.827 177.584 0.022 0.000 1.181 99 A CA 1.751 53.806 52.037 0.029 0.000 0.620 99 A CB -0.637 18.367 19.000 0.007 0.000 0.819 99 A HN 0.652 nan 8.150 nan 0.000 0.442 100 Q N -0.139 119.675 119.800 0.024 0.000 2.096 100 Q HA -0.163 4.197 4.340 0.033 0.000 0.204 100 Q C 1.848 177.855 176.000 0.011 0.000 0.982 100 Q CA 1.908 57.721 55.803 0.017 0.000 0.850 100 Q CB -0.333 28.419 28.738 0.023 0.000 0.901 100 Q HN 0.545 nan 8.270 nan 0.000 0.422 101 A N -0.095 122.734 122.820 0.015 0.000 2.238 101 A HA 0.316 4.656 4.320 0.033 0.000 0.208 101 A C 1.115 178.690 177.584 -0.015 0.000 1.177 101 A CA 0.723 52.756 52.037 -0.007 0.000 0.804 101 A CB -0.431 18.556 19.000 -0.022 0.000 0.823 101 A HN 0.660 nan 8.150 nan 0.000 0.482 102 G N -0.836 107.962 108.800 -0.002 0.000 2.353 102 G HA2 0.145 4.125 3.960 0.033 0.000 0.294 102 G HA3 0.145 4.125 3.960 0.033 0.000 0.294 102 G C 0.233 175.124 174.900 -0.015 0.000 1.077 102 G CA 0.253 45.348 45.100 -0.008 0.000 1.098 102 G HN 1.532 nan 8.290 nan 0.000 0.511 103 A N 0.153 122.979 122.820 0.010 0.000 2.401 103 A HA 0.743 5.083 4.320 0.033 0.000 0.259 103 A C 1.565 179.156 177.584 0.011 0.000 1.103 103 A CA 0.809 52.854 52.037 0.013 0.000 0.789 103 A CB 0.561 19.608 19.000 0.078 0.000 1.035 103 A HN 1.119 nan 8.150 nan 0.000 0.491 104 S N 0.818 116.499 115.700 -0.031 0.000 2.507 104 S HA 0.304 4.794 4.470 0.033 0.000 0.235 104 S C 0.973 175.586 174.600 0.022 0.000 0.988 104 S CA 0.947 59.127 58.200 -0.034 0.000 0.944 104 S CB -0.271 62.857 63.200 -0.119 0.000 0.762 104 S HN 1.603 nan 8.310 nan 0.000 0.526 105 G N -0.029 108.812 108.800 0.068 0.000 2.317 105 G HA2 0.458 4.438 3.960 0.033 0.000 0.293 105 G HA3 0.458 4.438 3.960 0.033 0.000 0.293 105 G C -2.062 172.955 174.900 0.195 0.000 1.287 105 G CA -0.593 44.575 45.100 0.113 0.000 0.850 105 G HN 0.367 nan 8.290 nan 0.000 0.515 106 Y N -1.900 118.400 120.300 0.000 0.000 2.592 106 Y HA 0.755 5.306 4.550 0.003 0.000 0.334 106 Y C -1.095 174.772 175.900 -0.056 0.000 1.136 106 Y CA -1.603 56.501 58.100 0.006 0.000 1.042 106 Y CB 1.322 39.810 38.460 0.047 0.000 1.325 106 Y HN 0.985 nan 8.280 nan 0.000 0.457 107 V N 1.665 121.441 119.914 -0.230 0.000 2.638 107 V HA 0.607 4.747 4.120 0.033 0.000 0.306 107 V C -0.773 175.318 176.094 -0.004 0.000 1.052 107 V CA -1.121 60.972 62.300 -0.346 0.000 0.885 107 V CB 1.465 32.844 31.823 -0.740 0.000 0.999 107 V HN 0.759 nan 8.190 nan 0.000 0.424 108 V N 5.004 124.964 119.914 0.077 0.000 2.353 108 V HA 0.240 4.380 4.120 0.033 0.000 0.264 108 V C 0.688 176.942 176.094 0.266 0.000 1.049 108 V CA -0.598 61.813 62.300 0.185 0.000 0.896 108 V CB 0.852 32.770 31.823 0.158 0.000 1.025 108 V HN 1.015 nan 8.190 nan 0.000 0.475 109 K N 7.150 127.731 120.400 0.301 0.000 2.326 109 K HA 0.407 4.747 4.320 0.033 0.000 0.275 109 K C -2.394 174.252 176.600 0.077 0.000 1.018 109 K CA -1.178 55.251 56.287 0.236 0.000 0.962 109 K CB 0.381 32.980 32.500 0.165 0.000 0.953 109 K HN 0.387 nan 8.250 nan 0.000 0.475 110 P HA 0.128 nan 4.420 nan 0.000 0.279 110 P C -1.189 176.095 177.300 -0.026 0.000 1.239 110 P CA -0.377 62.660 63.100 -0.105 0.000 0.789 110 P CB 0.259 31.896 31.700 -0.104 0.000 0.933 111 F N -0.830 119.118 119.950 -0.003 0.000 2.540 111 F HA 0.569 5.121 4.527 0.041 0.000 0.317 111 F C 0.559 176.353 175.800 -0.010 0.000 1.104 111 F CA -1.155 56.838 58.000 -0.011 0.000 0.913 111 F CB 0.783 39.771 39.000 -0.020 0.000 1.170 111 F HN 0.296 nan 8.300 nan 0.000 0.450 112 T N -0.347 114.274 114.554 0.112 0.000 2.813 112 T HA 0.465 4.835 4.350 0.033 0.000 0.297 112 T C 1.248 176.023 174.700 0.125 0.000 1.036 112 T CA -0.136 61.997 62.100 0.054 0.000 1.044 112 T CB 1.349 70.241 68.868 0.040 0.000 0.993 112 T HN 1.044 nan 8.240 nan 0.000 0.535 113 A N 1.260 124.121 122.820 0.068 0.000 1.940 113 A HA 0.134 4.474 4.320 0.033 0.000 0.219 113 A C 2.628 180.259 177.584 0.078 0.000 1.176 113 A CA 1.891 53.975 52.037 0.079 0.000 0.631 113 A CB -1.507 17.512 19.000 0.032 0.000 0.814 113 A HN 1.291 nan 8.150 nan 0.000 0.446 114 A N -1.536 121.318 122.820 0.057 0.000 2.014 114 A HA 0.015 4.355 4.320 0.033 0.000 0.218 114 A C 2.208 179.817 177.584 0.042 0.000 1.163 114 A CA 1.977 54.038 52.037 0.040 0.000 0.652 114 A CB -0.830 18.185 19.000 0.026 0.000 0.808 114 A HN 0.408 nan 8.150 nan 0.000 0.449 115 T N -0.146 114.451 114.554 0.071 0.000 2.896 115 T HA -0.038 4.332 4.350 0.033 0.000 0.263 115 T C 1.788 176.486 174.700 -0.004 0.000 1.050 115 T CA 1.211 63.339 62.100 0.046 0.000 1.140 115 T CB -0.242 68.682 68.868 0.094 0.000 0.877 115 T HN 0.275 nan 8.240 nan 0.000 0.457 116 L N 1.715 122.975 121.223 0.061 0.000 1.994 116 L HA -0.040 4.320 4.340 0.033 0.000 0.208 116 L C 2.478 179.327 176.870 -0.034 0.000 1.071 116 L CA 1.958 56.776 54.840 -0.038 0.000 0.745 116 L CB -0.733 41.383 42.059 0.094 0.000 0.892 116 L HN 0.298 nan 8.230 nan 0.000 0.431 117 E N -0.575 119.641 120.200 0.027 0.000 2.065 117 E HA -0.345 4.025 4.350 0.033 0.000 0.201 117 E C 2.147 178.755 176.600 0.013 0.000 1.016 117 E CA 1.952 58.376 56.400 0.041 0.000 0.818 117 E CB -0.302 29.423 29.700 0.041 0.000 0.749 117 E HN 0.656 nan 8.360 nan 0.000 0.453 118 E N -0.214 119.982 120.200 -0.006 0.000 2.153 118 E HA -0.233 4.137 4.350 0.033 0.000 0.194 118 E C 1.928 178.496 176.600 -0.053 0.000 0.988 118 E CA 1.124 57.513 56.400 -0.018 0.000 0.811 118 E CB 0.119 29.807 29.700 -0.020 0.000 0.746 118 E HN -0.008 nan 8.360 nan 0.000 0.466 119 K N 0.470 120.812 120.400 -0.097 0.000 1.991 119 K HA -0.028 4.312 4.320 0.033 0.000 0.207 119 K C 2.063 178.568 176.600 -0.157 0.000 1.045 119 K CA 0.970 57.170 56.287 -0.145 0.000 0.937 119 K CB -0.438 31.934 32.500 -0.214 0.000 0.720 119 K HN 0.127 nan 8.250 nan 0.000 0.438 120 L N 0.977 122.075 121.223 -0.208 0.000 2.042 120 L HA -0.241 4.119 4.340 0.033 0.000 0.210 120 L C 1.813 178.457 176.870 -0.378 0.000 1.076 120 L CA 1.218 55.805 54.840 -0.422 0.000 0.749 120 L CB -0.596 41.181 42.059 -0.470 0.000 0.893 120 L HN 0.250 nan 8.230 nan 0.000 0.432 121 N N 0.463 119.116 118.700 -0.078 0.000 2.149 121 N HA -0.172 4.588 4.740 0.033 0.000 0.188 121 N C 1.725 177.272 175.510 0.060 0.000 1.019 121 N CA 1.235 54.335 53.050 0.084 0.000 0.857 121 N CB -0.118 38.432 38.487 0.106 0.000 0.997 121 N HN 0.371 nan 8.380 nan 0.000 0.426 122 K N 0.195 120.592 120.400 -0.005 0.000 2.155 122 K HA 0.081 4.421 4.320 0.033 0.000 0.203 122 K C 1.954 178.561 176.600 0.012 0.000 1.052 122 K CA 0.625 56.918 56.287 0.010 0.000 0.948 122 K CB 0.066 32.558 32.500 -0.013 0.000 0.728 122 K HN 0.185 nan 8.250 nan 0.000 0.448 123 I N 0.127 120.664 120.570 -0.055 0.000 2.233 123 I HA -0.211 3.979 4.170 0.033 0.000 0.243 123 I C 1.701 177.857 176.117 0.065 0.000 1.093 123 I CA 1.071 62.350 61.300 -0.035 0.000 1.380 123 I CB -0.205 37.759 38.000 -0.061 0.000 1.067 123 I HN 0.012 nan 8.210 nan 0.000 0.413 124 F N 1.217 121.238 119.950 0.117 0.000 2.365 124 F HA -0.136 4.415 4.527 0.039 0.000 0.300 124 F C 2.479 178.320 175.800 0.069 0.000 1.090 124 F CA 1.008 59.068 58.000 0.099 0.000 1.408 124 F CB -0.845 38.212 39.000 0.095 0.000 1.060 124 F HN 0.098 nan 8.300 nan 0.000 0.534 125 E N 0.616 120.949 120.200 0.221 0.000 2.072 125 E HA -0.133 4.237 4.350 0.033 0.000 0.190 125 E C 2.101 178.765 176.600 0.108 0.000 0.982 125 E CA 1.293 57.775 56.400 0.137 0.000 0.803 125 E CB -0.034 29.721 29.700 0.091 0.000 0.755 125 E HN 0.166 nan 8.360 nan 0.000 0.453 126 K N -0.203 120.257 120.400 0.099 0.000 2.057 126 K HA -0.058 4.282 4.320 0.033 0.000 0.206 126 K C 2.131 178.779 176.600 0.080 0.000 1.050 126 K CA 1.089 57.420 56.287 0.074 0.000 0.935 126 K CB -0.042 32.491 32.500 0.055 0.000 0.715 126 K HN 0.210 nan 8.250 nan 0.000 0.439 127 L N -0.649 120.645 121.223 0.118 0.000 2.051 127 L HA 0.107 4.467 4.340 0.033 0.000 0.202 127 L C 0.912 177.844 176.870 0.103 0.000 1.097 127 L CA 0.586 55.492 54.840 0.111 0.000 0.762 127 L CB -0.162 41.993 42.059 0.161 0.000 0.913 127 L HN 0.265 nan 8.230 nan 0.000 0.447 128 G N 0.157 109.042 108.800 0.140 0.000 2.026 128 G HA2 0.409 4.389 3.960 0.033 0.000 0.208 128 G HA3 0.409 4.389 3.960 0.033 0.000 0.208 128 G C -1.239 173.690 174.900 0.049 0.000 1.640 128 G CA -0.464 44.688 45.100 0.087 0.000 0.946 128 G HN 0.023 nan 8.290 nan 0.000 0.709 129 M N 0.000 119.621 119.600 0.036 0.000 2.572 129 M HA 0.000 4.500 4.480 0.033 0.000 0.227 129 M CA 0.000 55.255 55.300 -0.076 0.000 0.988 129 M CB 0.000 32.354 32.600 -0.409 0.000 1.302 129 M HN 0.000 nan 8.290 nan 0.000 0.411