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 2qv0_1_A DATA FIRST_RESID 58 DATA SEQUENCE MKVIIVEDEF LAQQELSWLI NTHSQMEIVG SFDDGLDVLK FLQHNKVDAI DATA SEQUENCE FLDINIPSLD GVLLAQNISQ FAHKPFIVFI TAWKEHAVEA FELEAFDYIL DATA SEQUENCE KPYQESRIIN MLQKLTTAWE QQ 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 58 M HA 0.000 nan 4.480 nan 0.000 0.227 58 M C 0.000 176.089 176.300 -0.351 0.000 1.140 58 M CA 0.000 54.816 55.300 -0.806 0.000 0.988 58 M CB 0.000 31.834 32.600 -1.276 0.000 1.302 59 K N 3.905 124.185 120.400 -0.200 0.000 2.159 59 K HA 0.820 5.140 4.320 -0.000 0.000 0.266 59 K C -0.730 175.847 176.600 -0.038 0.000 0.975 59 K CA -0.607 55.646 56.287 -0.056 0.000 0.865 59 K CB 2.100 34.626 32.500 0.043 0.000 1.087 59 K HN 0.593 nan 8.250 nan 0.000 0.446 60 V N 0.503 120.423 119.914 0.011 0.000 3.049 60 V HA 0.667 4.787 4.120 -0.000 0.000 0.309 60 V C -0.495 175.652 176.094 0.088 0.000 1.148 60 V CA -1.106 61.224 62.300 0.051 0.000 0.990 60 V CB 2.269 34.181 31.823 0.149 0.000 1.039 60 V HN 0.714 nan 8.190 nan 0.000 0.430 61 I N 1.172 121.798 120.570 0.094 0.000 2.892 61 I HA 0.700 4.869 4.170 -0.000 0.000 0.306 61 I C -1.184 175.042 176.117 0.181 0.000 1.078 61 I CA -1.137 60.234 61.300 0.118 0.000 1.032 61 I CB 2.300 40.357 38.000 0.095 0.000 1.229 61 I HN 0.732 nan 8.210 nan 0.000 0.435 62 I N 4.278 124.953 120.570 0.174 0.000 2.404 62 I HA 0.392 4.562 4.170 -0.000 0.000 0.293 62 I C -0.522 175.697 176.117 0.170 0.000 0.992 62 I CA -0.931 60.461 61.300 0.154 0.000 1.149 62 I CB 2.057 40.090 38.000 0.055 0.000 1.315 62 I HN 0.295 nan 8.210 nan 0.000 0.446 63 V N 5.075 125.054 119.914 0.109 0.000 2.266 63 V HA 0.402 4.522 4.120 -0.000 0.000 0.271 63 V C -0.520 175.607 176.094 0.056 0.000 1.032 63 V CA -0.393 61.965 62.300 0.097 0.000 0.806 63 V CB 0.777 32.606 31.823 0.010 0.000 1.052 63 V HN 0.699 nan 8.190 nan 0.000 0.449 64 E N 3.065 123.301 120.200 0.061 0.000 2.281 64 E HA 0.307 4.657 4.350 -0.000 0.000 0.266 64 E C 0.415 177.036 176.600 0.035 0.000 0.893 64 E CA -0.511 55.905 56.400 0.026 0.000 0.798 64 E CB 1.563 31.267 29.700 0.007 0.000 1.245 64 E HN 0.538 nan 8.360 nan 0.000 0.410 65 D N 3.247 123.663 120.400 0.026 0.000 2.347 65 D HA -0.081 4.559 4.640 -0.000 0.000 0.215 65 D C -0.456 175.873 176.300 0.049 0.000 0.976 65 D CA 0.410 54.435 54.000 0.040 0.000 0.884 65 D CB 0.274 41.094 40.800 0.034 0.000 0.915 65 D HN 0.477 nan 8.370 nan 0.000 0.526 66 E N -0.358 119.861 120.200 0.033 0.000 2.133 66 E HA 0.164 4.514 4.350 -0.000 0.000 0.274 66 E C -0.147 176.495 176.600 0.070 0.000 0.930 66 E CA -0.767 55.663 56.400 0.050 0.000 0.770 66 E CB 1.536 31.237 29.700 0.002 0.000 1.104 66 E HN -0.054 nan 8.360 nan 0.000 0.403 67 F N 4.130 124.068 119.950 -0.020 0.000 2.095 67 F HA -0.203 4.323 4.527 -0.001 0.000 0.298 67 F C 1.410 177.197 175.800 -0.022 0.000 1.104 67 F CA 1.566 59.553 58.000 -0.021 0.000 1.232 67 F CB 0.042 39.031 39.000 -0.020 0.000 0.987 67 F HN 0.460 nan 8.300 nan 0.000 0.475 68 L N -0.163 120.965 121.223 -0.158 0.000 2.017 68 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 68 L C 2.838 179.570 176.870 -0.229 0.000 1.073 68 L CA 1.296 55.980 54.840 -0.259 0.000 0.745 68 L CB -1.226 40.785 42.059 -0.080 0.000 0.894 68 L HN 0.308 nan 8.230 nan 0.000 0.432 69 A N 0.572 123.311 122.820 -0.136 0.000 1.884 69 A HA -0.340 3.980 4.320 -0.000 0.000 0.219 69 A C 2.089 179.615 177.584 -0.096 0.000 1.197 69 A CA 2.483 54.463 52.037 -0.096 0.000 0.637 69 A CB -0.731 18.232 19.000 -0.062 0.000 0.827 69 A HN 0.613 nan 8.150 nan 0.000 0.450 70 Q N -0.670 119.055 119.800 -0.125 0.000 2.123 70 Q HA -0.114 4.225 4.340 -0.000 0.000 0.199 70 Q C 1.983 177.879 176.000 -0.174 0.000 0.966 70 Q CA 2.067 57.801 55.803 -0.116 0.000 0.845 70 Q CB -0.702 27.993 28.738 -0.072 0.000 0.907 70 Q HN 0.708 nan 8.270 nan 0.000 0.439 71 Q N 0.264 119.860 119.800 -0.341 0.000 2.096 71 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 71 Q C 2.072 177.974 176.000 -0.163 0.000 0.982 71 Q CA 1.683 57.269 55.803 -0.361 0.000 0.850 71 Q CB -0.042 28.253 28.738 -0.738 0.000 0.901 71 Q HN 0.630 nan 8.270 nan 0.000 0.422 72 E N 0.151 120.259 120.200 -0.154 0.000 2.033 72 E HA -0.232 4.118 4.350 -0.000 0.000 0.199 72 E C 2.069 178.702 176.600 0.055 0.000 1.011 72 E CA 1.210 57.581 56.400 -0.049 0.000 0.815 72 E CB -0.117 29.550 29.700 -0.056 0.000 0.755 72 E HN 0.178 nan 8.360 nan 0.000 0.451 73 L N 0.903 122.135 121.223 0.015 0.000 2.093 73 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 73 L C 2.270 179.093 176.870 -0.078 0.000 1.085 73 L CA 1.632 56.450 54.840 -0.037 0.000 0.755 73 L CB -0.410 41.580 42.059 -0.115 0.000 0.904 73 L HN -0.034 nan 8.230 nan 0.000 0.435 74 S N -1.422 114.243 115.700 -0.058 0.000 2.400 74 S HA -0.261 4.209 4.470 -0.000 0.000 0.232 74 S C 1.577 176.165 174.600 -0.021 0.000 1.025 74 S CA 1.630 59.791 58.200 -0.064 0.000 0.993 74 S CB -0.823 62.348 63.200 -0.049 0.000 0.808 74 S HN 0.667 nan 8.310 nan 0.000 0.478 75 W N 1.902 123.145 121.300 -0.096 0.000 2.407 75 W HA 0.027 4.687 4.660 -0.001 0.000 0.305 75 W C 1.608 178.111 176.519 -0.026 0.000 1.196 75 W CA 0.723 58.031 57.345 -0.061 0.000 1.311 75 W CB -0.350 29.080 29.460 -0.051 0.000 1.135 75 W HN 0.191 nan 8.180 nan 0.000 0.514 76 L N -0.072 121.306 121.223 0.259 0.000 2.131 76 L HA -0.182 4.157 4.340 -0.000 0.000 0.210 76 L C 2.139 179.032 176.870 0.039 0.000 1.092 76 L CA 1.376 56.348 54.840 0.220 0.000 0.759 76 L CB -1.126 41.011 42.059 0.129 0.000 0.903 76 L HN -0.009 nan 8.230 nan 0.000 0.435 77 I N -0.324 120.184 120.570 -0.103 0.000 2.193 77 I HA -0.240 3.930 4.170 -0.000 0.000 0.240 77 I C 2.096 178.110 176.117 -0.172 0.000 1.084 77 I CA 1.459 62.661 61.300 -0.163 0.000 1.365 77 I CB -0.422 37.434 38.000 -0.240 0.000 1.064 77 I HN 0.278 nan 8.210 nan 0.000 0.410 78 N N -0.212 118.351 118.700 -0.229 0.000 2.205 78 N HA -0.157 4.583 4.740 -0.000 0.000 0.186 78 N C 1.577 176.863 175.510 -0.372 0.000 1.015 78 N CA 1.797 54.675 53.050 -0.287 0.000 0.862 78 N CB 0.005 38.301 38.487 -0.317 0.000 0.986 78 N HN 0.335 nan 8.380 nan 0.000 0.429 79 T N -1.161 113.101 114.554 -0.486 0.000 2.894 79 T HA -0.007 4.343 4.350 -0.000 0.000 0.258 79 T C 0.931 175.331 174.700 -0.499 0.000 1.043 79 T CA 1.061 62.797 62.100 -0.606 0.000 1.141 79 T CB -0.148 68.187 68.868 -0.888 0.000 0.873 79 T HN 0.346 nan 8.240 nan 0.000 0.449 80 H N 0.891 119.855 119.070 -0.177 0.000 2.586 80 H HA 0.425 4.981 4.556 -0.000 0.000 0.273 80 H C 0.606 175.875 175.328 -0.097 0.000 0.997 80 H CA -0.159 55.825 56.048 -0.107 0.000 1.177 80 H CB 0.419 30.140 29.762 -0.069 0.000 1.471 80 H HN 0.288 nan 8.280 nan 0.000 0.538 81 S N -0.544 115.128 115.700 -0.047 0.000 2.651 81 S HA 0.373 4.843 4.470 -0.000 0.000 0.279 81 S C -0.715 173.830 174.600 -0.091 0.000 1.148 81 S CA -1.212 56.952 58.200 -0.059 0.000 0.837 81 S CB 2.107 65.266 63.200 -0.068 0.000 1.138 81 S HN 0.067 nan 8.310 nan 0.000 0.478 82 Q N 0.929 120.682 119.800 -0.079 0.000 2.901 82 Q HA 0.501 4.841 4.340 -0.000 0.000 0.265 82 Q C -0.827 175.100 176.000 -0.122 0.000 1.263 82 Q CA 0.290 56.042 55.803 -0.086 0.000 1.088 82 Q CB 0.234 28.942 28.738 -0.052 0.000 1.339 82 Q HN 0.570 nan 8.270 nan 0.000 0.546 83 M N 0.872 120.391 119.600 -0.135 0.000 2.294 83 M HA 0.269 4.749 4.480 -0.000 0.000 0.335 83 M C -0.310 175.918 176.300 -0.121 0.000 1.079 83 M CA -0.475 54.728 55.300 -0.161 0.000 0.982 83 M CB 1.917 34.434 32.600 -0.140 0.000 1.651 83 M HN 0.311 nan 8.290 nan 0.000 0.437 84 E N 4.279 124.412 120.200 -0.111 0.000 2.044 84 E HA 0.291 4.641 4.350 -0.000 0.000 0.282 84 E C -1.045 175.528 176.600 -0.044 0.000 1.031 84 E CA -0.405 55.955 56.400 -0.067 0.000 0.824 84 E CB 0.596 30.270 29.700 -0.043 0.000 1.076 84 E HN 0.589 nan 8.360 nan 0.000 0.395 85 I N 5.263 125.806 120.570 -0.044 0.000 2.494 85 I HA -0.046 4.124 4.170 -0.000 0.000 0.289 85 I C 0.913 177.026 176.117 -0.007 0.000 1.106 85 I CA -0.098 61.188 61.300 -0.023 0.000 1.369 85 I CB 0.991 38.961 38.000 -0.049 0.000 1.410 85 I HN 0.494 nan 8.210 nan 0.000 0.523 86 V N 5.912 125.844 119.914 0.030 0.000 3.660 86 V HA 0.370 4.490 4.120 -0.000 0.000 0.276 86 V C 0.793 176.907 176.094 0.033 0.000 1.317 86 V CA 0.810 63.158 62.300 0.081 0.000 1.097 86 V CB 0.376 32.305 31.823 0.176 0.000 0.863 86 V HN 0.961 nan 8.190 nan 0.000 0.438 87 G N -1.377 107.377 108.800 -0.076 0.000 2.489 87 G HA2 0.539 4.498 3.960 -0.000 0.000 0.291 87 G HA3 0.539 4.498 3.960 -0.000 0.000 0.291 87 G C -1.417 173.310 174.900 -0.288 0.000 1.487 87 G CA -0.165 44.757 45.100 -0.296 0.000 0.795 87 G HN 0.032 nan 8.290 nan 0.000 0.513 88 S N -0.953 114.322 115.700 -0.709 0.000 2.564 88 S HA 0.886 5.356 4.470 -0.000 0.000 0.274 88 S C -1.559 172.520 174.600 -0.868 0.000 1.124 88 S CA -0.550 57.392 58.200 -0.431 0.000 0.869 88 S CB 1.593 64.660 63.200 -0.221 0.000 1.105 88 S HN 0.577 nan 8.310 nan 0.000 0.472 89 F N 0.399 120.305 119.950 -0.073 0.000 2.628 89 F HA 0.354 4.881 4.527 -0.000 0.000 0.309 89 F C -0.200 175.588 175.800 -0.020 0.000 1.108 89 F CA -0.915 57.053 58.000 -0.053 0.000 0.971 89 F CB 1.851 40.804 39.000 -0.078 0.000 1.279 89 F HN 0.521 nan 8.300 nan 0.000 0.441 90 D N -1.104 119.389 120.400 0.156 0.000 2.417 90 D HA 0.105 4.745 4.640 -0.000 0.000 0.207 90 D C -0.643 175.721 176.300 0.106 0.000 1.075 90 D CA 0.132 54.194 54.000 0.105 0.000 0.851 90 D CB 0.575 41.418 40.800 0.072 0.000 0.976 90 D HN 0.373 nan 8.370 nan 0.000 0.505 91 D N -0.862 119.623 120.400 0.141 0.000 2.505 91 D HA 0.439 5.078 4.640 -0.000 0.000 0.249 91 D C 1.412 177.759 176.300 0.078 0.000 1.082 91 D CA -0.647 53.414 54.000 0.102 0.000 0.839 91 D CB 1.685 42.544 40.800 0.099 0.000 1.317 91 D HN -0.058 nan 8.370 nan 0.000 0.497 92 G N 2.402 111.224 108.800 0.038 0.000 2.442 92 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.219 92 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.219 92 G C 1.405 176.299 174.900 -0.011 0.000 1.141 92 G CA 0.483 45.582 45.100 -0.002 0.000 0.763 92 G HN 0.532 nan 8.290 nan 0.000 0.554 93 L N 0.215 121.451 121.223 0.022 0.000 2.083 93 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 93 L C 2.526 179.421 176.870 0.042 0.000 1.083 93 L CA 1.045 55.903 54.840 0.030 0.000 0.752 93 L CB -0.287 41.798 42.059 0.044 0.000 0.899 93 L HN 0.103 nan 8.230 nan 0.000 0.433 94 D N -0.527 119.919 120.400 0.077 0.000 2.123 94 D HA -0.166 4.473 4.640 -0.000 0.000 0.196 94 D C 2.249 178.549 176.300 0.001 0.000 0.992 94 D CA 1.233 55.324 54.000 0.151 0.000 0.833 94 D CB -0.195 40.812 40.800 0.346 0.000 0.954 94 D HN 0.096 nan 8.370 nan 0.000 0.455 95 V N 0.652 120.420 119.914 -0.244 0.000 2.343 95 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 95 V C 2.428 178.428 176.094 -0.156 0.000 1.051 95 V CA 0.904 62.898 62.300 -0.511 0.000 1.036 95 V CB -0.483 31.031 31.823 -0.515 0.000 0.654 95 V HN 0.133 nan 8.190 nan 0.000 0.451 96 L N 0.405 121.584 121.223 -0.072 0.000 1.970 96 L HA -0.204 4.135 4.340 -0.000 0.000 0.212 96 L C 2.513 179.381 176.870 -0.002 0.000 1.071 96 L CA 2.060 56.895 54.840 -0.010 0.000 0.751 96 L CB -0.788 41.273 42.059 0.003 0.000 0.889 96 L HN 0.257 nan 8.230 nan 0.000 0.432 97 K N -1.547 118.864 120.400 0.018 0.000 2.074 97 K HA -0.260 4.060 4.320 -0.000 0.000 0.209 97 K C 2.113 178.723 176.600 0.017 0.000 1.048 97 K CA 1.966 58.265 56.287 0.021 0.000 0.926 97 K CB -0.586 31.975 32.500 0.102 0.000 0.713 97 K HN 0.278 nan 8.250 nan 0.000 0.444 98 F N 1.484 121.406 119.950 -0.046 0.000 2.171 98 F HA -0.113 4.414 4.527 -0.001 0.000 0.300 98 F C 1.619 177.384 175.800 -0.058 0.000 1.090 98 F CA 1.186 59.187 58.000 0.003 0.000 1.293 98 F CB 0.024 39.019 39.000 -0.008 0.000 1.013 98 F HN -0.108 nan 8.300 nan 0.000 0.486 99 L N 0.046 121.286 121.223 0.028 0.000 2.395 99 L HA -0.129 4.211 4.340 -0.000 0.000 0.218 99 L C 2.196 178.969 176.870 -0.162 0.000 1.130 99 L CA 0.261 55.106 54.840 0.009 0.000 0.826 99 L CB -0.512 41.644 42.059 0.161 0.000 0.941 99 L HN 0.162 nan 8.230 nan 0.000 0.451 100 Q N -0.702 118.896 119.800 -0.337 0.000 2.172 100 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 100 Q C 1.278 176.999 176.000 -0.465 0.000 0.964 100 Q CA 1.497 57.009 55.803 -0.485 0.000 0.855 100 Q CB -0.208 28.119 28.738 -0.685 0.000 0.918 100 Q HN 0.670 nan 8.270 nan 0.000 0.444 101 H N -1.232 117.728 119.070 -0.183 0.000 2.755 101 H HA 0.290 4.846 4.556 -0.000 0.000 0.273 101 H C -0.220 174.944 175.328 -0.274 0.000 1.055 101 H CA -0.348 55.580 56.048 -0.200 0.000 1.191 101 H CB 0.552 30.209 29.762 -0.174 0.000 1.536 101 H HN 0.106 nan 8.280 nan 0.000 0.529 102 N N 0.526 119.039 118.700 -0.312 0.000 2.235 102 N HA 0.325 5.065 4.740 -0.000 0.000 0.293 102 N C -1.401 174.041 175.510 -0.114 0.000 1.083 102 N CA -0.874 51.993 53.050 -0.305 0.000 0.801 102 N CB 2.068 40.104 38.487 -0.752 0.000 1.559 102 N HN -0.060 nan 8.380 nan 0.000 0.472 103 K N 0.918 121.308 120.400 -0.017 0.000 2.394 103 K HA 0.496 4.815 4.320 -0.000 0.000 0.260 103 K C -0.816 175.846 176.600 0.103 0.000 0.967 103 K CA -0.739 55.577 56.287 0.049 0.000 0.855 103 K CB 1.407 33.925 32.500 0.031 0.000 1.101 103 K HN 0.388 nan 8.250 nan 0.000 0.433 104 V N -1.254 118.741 119.914 0.135 0.000 2.975 104 V HA 0.450 4.570 4.120 -0.000 0.000 0.318 104 V C 0.094 176.244 176.094 0.093 0.000 1.077 104 V CA -0.426 61.950 62.300 0.126 0.000 1.000 104 V CB 1.832 33.745 31.823 0.149 0.000 1.066 104 V HN 0.664 nan 8.190 nan 0.000 0.452 105 D N 1.271 121.705 120.400 0.056 0.000 2.338 105 D HA 0.402 5.042 4.640 -0.000 0.000 0.208 105 D C 0.595 176.931 176.300 0.060 0.000 0.997 105 D CA 1.534 55.583 54.000 0.082 0.000 0.880 105 D CB 1.301 42.072 40.800 -0.048 0.000 0.980 105 D HN 0.928 nan 8.370 nan 0.000 0.509 106 A N 0.687 123.473 122.820 -0.056 0.000 2.566 106 A HA 0.589 4.908 4.320 -0.000 0.000 0.297 106 A C -1.501 175.899 177.584 -0.306 0.000 1.059 106 A CA -0.627 51.299 52.037 -0.185 0.000 0.691 106 A CB 1.659 20.471 19.000 -0.315 0.000 1.282 106 A HN 0.102 nan 8.150 nan 0.000 0.401 107 I N 1.161 121.480 120.570 -0.419 0.000 2.509 107 I HA 0.787 4.956 4.170 -0.000 0.000 0.293 107 I C -1.868 173.892 176.117 -0.596 0.000 1.020 107 I CA -1.061 60.005 61.300 -0.390 0.000 1.088 107 I CB 1.284 39.138 38.000 -0.243 0.000 1.267 107 I HN 0.540 nan 8.210 nan 0.000 0.430 108 F N 7.933 127.796 119.950 -0.146 0.000 2.426 108 F HA 0.591 5.118 4.527 -0.000 0.000 0.348 108 F C -0.281 175.422 175.800 -0.162 0.000 1.124 108 F CA -0.677 57.228 58.000 -0.158 0.000 1.008 108 F CB 1.575 40.504 39.000 -0.119 0.000 1.139 108 F HN 0.316 nan 8.300 nan 0.000 0.452 109 L N 0.289 121.464 121.223 -0.080 0.000 2.472 109 L HA 0.732 5.072 4.340 -0.000 0.000 0.260 109 L C -1.253 175.607 176.870 -0.017 0.000 0.963 109 L CA -0.930 53.861 54.840 -0.081 0.000 0.829 109 L CB 2.067 44.016 42.059 -0.185 0.000 1.348 109 L HN 0.304 nan 8.230 nan 0.000 0.408 110 D N 1.103 121.509 120.400 0.009 0.000 2.447 110 D HA 0.472 5.112 4.640 -0.000 0.000 0.265 110 D C 0.493 176.828 176.300 0.060 0.000 1.250 110 D CA -0.151 53.853 54.000 0.007 0.000 1.046 110 D CB 1.777 42.537 40.800 -0.067 0.000 1.095 110 D HN 0.721 nan 8.370 nan 0.000 0.555 111 I N -0.341 120.240 120.570 0.018 0.000 3.366 111 I HA 0.060 4.230 4.170 -0.000 0.000 0.267 111 I C 0.600 176.733 176.117 0.027 0.000 1.149 111 I CA -0.103 61.223 61.300 0.044 0.000 1.436 111 I CB 0.039 38.042 38.000 0.005 0.000 1.379 111 I HN 0.183 nan 8.210 nan 0.000 0.460 112 N N 3.248 121.966 118.700 0.029 0.000 3.103 112 N HA 0.198 4.937 4.740 -0.000 0.000 0.305 112 N C -0.476 175.067 175.510 0.056 0.000 1.232 112 N CA -0.125 52.984 53.050 0.098 0.000 1.190 112 N CB -0.135 38.501 38.487 0.249 0.000 1.461 112 N HN 0.335 nan 8.380 nan 0.000 0.538 113 I N -2.720 117.876 120.570 0.043 0.000 2.648 113 I HA 0.695 4.865 4.170 -0.000 0.000 0.304 113 I C -2.631 173.512 176.117 0.044 0.000 1.009 113 I CA -2.896 58.428 61.300 0.039 0.000 1.114 113 I CB 1.782 39.800 38.000 0.031 0.000 1.293 113 I HN -0.091 nan 8.210 nan 0.000 0.449 114 P HA 0.265 nan 4.420 nan 0.000 0.271 114 P C 0.047 177.372 177.300 0.041 0.000 1.218 114 P CA 0.232 63.360 63.100 0.047 0.000 0.780 114 P CB 1.371 33.101 31.700 0.050 0.000 0.901 115 S N -0.271 115.452 115.700 0.039 0.000 1.402 115 S HA -0.231 4.239 4.470 -0.000 0.000 0.247 115 S C 0.047 174.664 174.600 0.028 0.000 0.661 115 S CA 1.059 59.280 58.200 0.034 0.000 1.198 115 S CB -1.631 61.590 63.200 0.036 0.000 1.282 115 S HN 0.484 nan 8.310 nan 0.000 0.501 116 L N 3.089 124.325 121.223 0.023 0.000 2.406 116 L HA 0.451 4.790 4.340 -0.000 0.000 0.270 116 L C -0.568 176.310 176.870 0.014 0.000 0.982 116 L CA -0.643 54.206 54.840 0.015 0.000 0.843 116 L CB 1.370 43.432 42.059 0.004 0.000 1.225 116 L HN 0.494 nan 8.230 nan 0.000 0.412 117 D N 2.338 122.749 120.400 0.018 0.000 2.354 117 D HA 0.080 4.720 4.640 -0.000 0.000 0.238 117 D C 1.286 177.598 176.300 0.020 0.000 1.250 117 D CA 0.157 54.168 54.000 0.019 0.000 0.911 117 D CB 0.961 41.769 40.800 0.012 0.000 1.163 117 D HN 0.470 nan 8.370 nan 0.000 0.456 118 G N -0.593 108.233 108.800 0.043 0.000 2.534 118 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.217 118 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.217 118 G C 1.307 176.329 174.900 0.203 0.000 1.128 118 G CA 0.552 45.714 45.100 0.103 0.000 0.784 118 G HN 0.352 nan 8.290 nan 0.000 0.542 119 V N 0.582 120.569 119.914 0.121 0.000 2.302 119 V HA -0.047 4.072 4.120 -0.000 0.000 0.243 119 V C 2.567 178.715 176.094 0.091 0.000 1.036 119 V CA 1.169 63.552 62.300 0.139 0.000 1.020 119 V CB -0.474 31.334 31.823 -0.026 0.000 0.657 119 V HN 0.326 nan 8.190 nan 0.000 0.453 120 L N 0.001 121.245 121.223 0.035 0.000 2.021 120 L HA -0.207 4.133 4.340 -0.000 0.000 0.215 120 L C 2.261 179.123 176.870 -0.012 0.000 1.074 120 L CA 2.049 56.897 54.840 0.013 0.000 0.760 120 L CB -1.004 41.060 42.059 0.009 0.000 0.889 120 L HN 0.263 nan 8.230 nan 0.000 0.433 121 L N -0.345 120.866 121.223 -0.021 0.000 1.989 121 L HA -0.133 4.206 4.340 -0.000 0.000 0.211 121 L C 2.551 179.345 176.870 -0.128 0.000 1.071 121 L CA 2.284 57.079 54.840 -0.075 0.000 0.749 121 L CB -1.370 40.645 42.059 -0.073 0.000 0.890 121 L HN 0.346 nan 8.230 nan 0.000 0.431 122 A N -1.542 121.232 122.820 -0.078 0.000 1.898 122 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 122 A C 2.159 179.693 177.584 -0.084 0.000 1.181 122 A CA 1.597 53.567 52.037 -0.111 0.000 0.620 122 A CB -0.552 18.423 19.000 -0.042 0.000 0.819 122 A HN 0.611 nan 8.150 nan 0.000 0.442 123 Q N -0.670 119.125 119.800 -0.009 0.000 2.029 123 Q HA -0.296 4.044 4.340 -0.000 0.000 0.209 123 Q C 2.177 178.120 176.000 -0.096 0.000 0.999 123 Q CA 2.039 57.829 55.803 -0.021 0.000 0.857 123 Q CB -0.339 28.407 28.738 0.013 0.000 0.926 123 Q HN 0.789 nan 8.270 nan 0.000 0.415 124 N N 0.347 118.970 118.700 -0.128 0.000 2.069 124 N HA -0.174 4.566 4.740 -0.000 0.000 0.191 124 N C 1.538 176.749 175.510 -0.498 0.000 1.031 124 N CA 1.391 54.324 53.050 -0.195 0.000 0.852 124 N CB -0.151 38.249 38.487 -0.145 0.000 1.018 124 N HN 0.189 nan 8.380 nan 0.000 0.423 125 I N -0.092 120.087 120.570 -0.651 0.000 2.493 125 I HA -0.200 3.970 4.170 -0.000 0.000 0.254 125 I C 1.909 177.627 176.117 -0.665 0.000 1.160 125 I CA 1.070 61.714 61.300 -1.093 0.000 1.445 125 I CB -0.287 37.341 38.000 -0.620 0.000 1.086 125 I HN 0.309 nan 8.210 nan 0.000 0.433 126 S N -0.166 115.331 115.700 -0.337 0.000 2.561 126 S HA -0.063 4.407 4.470 -0.000 0.000 0.225 126 S C 1.660 176.202 174.600 -0.097 0.000 0.977 126 S CA 0.280 58.379 58.200 -0.169 0.000 0.926 126 S CB -0.180 62.969 63.200 -0.084 0.000 0.769 126 S HN 0.498 nan 8.310 nan 0.000 0.533 127 Q N -0.111 119.627 119.800 -0.103 0.000 2.389 127 Q HA 0.184 4.523 4.340 -0.000 0.000 0.204 127 Q C -0.411 175.699 176.000 0.183 0.000 0.944 127 Q CA 0.116 55.939 55.803 0.033 0.000 0.908 127 Q CB 0.002 28.776 28.738 0.061 0.000 1.002 127 Q HN 0.521 nan 8.270 nan 0.000 0.493 128 F N 1.469 121.386 119.950 -0.055 0.000 2.553 128 F HA 0.159 4.685 4.527 -0.000 0.000 0.356 128 F C 0.967 176.708 175.800 -0.097 0.000 1.142 128 F CA -1.452 56.509 58.000 -0.065 0.000 1.322 128 F CB -0.059 38.909 39.000 -0.054 0.000 1.126 128 F HN -0.071 nan 8.300 nan 0.000 0.599 129 A N 2.822 125.660 122.820 0.030 0.000 2.445 129 A HA 0.184 4.504 4.320 -0.000 0.000 0.242 129 A C 0.353 177.843 177.584 -0.157 0.000 1.075 129 A CA -0.346 51.577 52.037 -0.190 0.000 0.777 129 A CB -0.459 18.382 19.000 -0.265 0.000 1.013 129 A HN 0.885 nan 8.150 nan 0.000 0.493 130 H N -0.422 118.651 119.070 0.005 0.000 2.594 130 H HA -0.171 4.385 4.556 -0.000 0.000 0.316 130 H C 0.342 175.671 175.328 0.001 0.000 1.107 130 H CA 1.392 57.434 56.048 -0.010 0.000 1.133 130 H CB -1.740 28.018 29.762 -0.006 0.000 1.459 130 H HN 0.864 nan 8.280 nan 0.000 0.411 131 K N 0.925 121.352 120.400 0.044 0.000 2.440 131 K HA 0.251 4.570 4.320 -0.000 0.000 0.270 131 K C -2.176 174.374 176.600 -0.083 0.000 0.980 131 K CA -1.066 55.239 56.287 0.029 0.000 0.953 131 K CB 0.547 33.030 32.500 -0.029 0.000 0.925 131 K HN -0.015 nan 8.250 nan 0.000 0.497 132 P HA 0.052 nan 4.420 nan 0.000 0.274 132 P C -0.654 176.497 177.300 -0.248 0.000 1.246 132 P CA -0.373 62.650 63.100 -0.128 0.000 0.795 132 P CB 0.282 31.945 31.700 -0.061 0.000 1.006 133 F N 0.008 119.879 119.950 -0.132 0.000 2.506 133 F HA 0.169 4.696 4.527 -0.000 0.000 0.351 133 F C 1.114 176.757 175.800 -0.261 0.000 1.136 133 F CA 0.579 58.463 58.000 -0.194 0.000 1.298 133 F CB -0.135 38.645 39.000 -0.365 0.000 1.145 133 F HN 0.036 nan 8.300 nan 0.000 0.593 134 I N 2.928 123.497 120.570 -0.002 0.000 2.406 134 I HA 0.421 4.591 4.170 -0.000 0.000 0.290 134 I C -1.158 174.874 176.117 -0.142 0.000 0.999 134 I CA -0.672 60.515 61.300 -0.188 0.000 1.124 134 I CB 1.745 39.619 38.000 -0.209 0.000 1.289 134 I HN 0.126 nan 8.210 nan 0.000 0.441 135 V N 6.748 126.471 119.914 -0.319 0.000 2.447 135 V HA 0.367 4.487 4.120 -0.000 0.000 0.292 135 V C -0.479 175.491 176.094 -0.208 0.000 1.021 135 V CA -0.574 61.646 62.300 -0.134 0.000 0.850 135 V CB 1.269 33.054 31.823 -0.064 0.000 1.005 135 V HN 0.371 nan 8.190 nan 0.000 0.426 136 F N 4.977 124.877 119.950 -0.083 0.000 2.412 136 F HA 0.560 5.087 4.527 -0.000 0.000 0.348 136 F C 0.450 176.104 175.800 -0.243 0.000 1.102 136 F CA -0.256 57.608 58.000 -0.226 0.000 1.196 136 F CB 0.982 39.690 39.000 -0.486 0.000 1.144 136 F HN 0.268 nan 8.300 nan 0.000 0.541 137 I N 2.787 123.349 120.570 -0.012 0.000 2.493 137 I HA 0.303 4.473 4.170 -0.000 0.000 0.279 137 I C -0.368 175.715 176.117 -0.056 0.000 1.045 137 I CA -0.145 61.134 61.300 -0.036 0.000 1.106 137 I CB 1.815 39.814 38.000 -0.001 0.000 1.216 137 I HN 0.527 nan 8.210 nan 0.000 0.459 138 T N 2.923 117.411 114.554 -0.111 0.000 2.894 138 T HA 0.588 4.938 4.350 -0.000 0.000 0.309 138 T C 0.525 175.165 174.700 -0.099 0.000 1.208 138 T CA 0.082 62.084 62.100 -0.165 0.000 1.016 138 T CB 1.898 70.648 68.868 -0.197 0.000 1.192 138 T HN 0.524 nan 8.240 nan 0.000 0.491 139 A N 2.030 124.701 122.820 -0.248 0.000 2.123 139 A HA 0.272 4.592 4.320 -0.000 0.000 0.214 139 A C 0.440 178.285 177.584 0.436 0.000 1.152 139 A CA -0.110 51.895 52.037 -0.053 0.000 0.728 139 A CB -0.202 18.615 19.000 -0.304 0.000 0.814 139 A HN 0.769 nan 8.150 nan 0.000 0.464 140 W N 0.915 122.288 121.300 0.122 0.000 2.338 140 W HA 0.339 4.999 4.660 -0.000 0.000 0.307 140 W C 1.145 177.794 176.519 0.217 0.000 1.167 140 W CA -1.036 56.397 57.345 0.146 0.000 1.208 140 W CB 0.882 30.448 29.460 0.177 0.000 1.228 140 W HN 0.214 nan 8.180 nan 0.000 0.499 141 K N 1.403 122.022 120.400 0.365 0.000 2.404 141 K HA -0.039 4.281 4.320 -0.000 0.000 0.194 141 K C 0.757 177.378 176.600 0.036 0.000 1.023 141 K CA 0.478 56.906 56.287 0.235 0.000 1.094 141 K CB 0.256 32.838 32.500 0.137 0.000 0.841 141 K HN 0.468 nan 8.250 nan 0.000 0.523 142 E N 1.055 121.238 120.200 -0.029 0.000 2.427 142 E HA -0.116 4.233 4.350 -0.000 0.000 0.196 142 E C 0.473 176.788 176.600 -0.475 0.000 1.028 142 E CA 0.635 56.858 56.400 -0.294 0.000 0.864 142 E CB -0.198 29.267 29.700 -0.390 0.000 0.813 142 E HN 0.546 nan 8.360 nan 0.000 0.514 143 H N -0.319 118.759 119.070 0.013 0.000 2.528 143 H HA 0.435 4.991 4.556 -0.001 0.000 0.282 143 H C 1.414 176.579 175.328 -0.271 0.000 1.097 143 H CA 0.369 56.379 56.048 -0.062 0.000 1.121 143 H CB 0.613 30.368 29.762 -0.013 0.000 1.590 143 H HN 0.191 nan 8.280 nan 0.000 0.553 144 A N 0.772 123.272 122.820 -0.534 0.000 1.929 144 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 144 A C 2.471 179.934 177.584 -0.202 0.000 1.176 144 A CA 0.941 52.485 52.037 -0.821 0.000 0.628 144 A CB -0.546 17.906 19.000 -0.913 0.000 0.816 144 A HN 0.172 nan 8.150 nan 0.000 0.444 145 V N 0.188 120.065 119.914 -0.062 0.000 2.287 145 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 145 V C 2.484 178.632 176.094 0.091 0.000 1.053 145 V CA 2.544 64.888 62.300 0.072 0.000 1.027 145 V CB -0.899 30.927 31.823 0.006 0.000 0.646 145 V HN 0.633 nan 8.190 nan 0.000 0.447 146 E N 0.321 120.548 120.200 0.045 0.000 2.118 146 E HA -0.171 4.178 4.350 -0.000 0.000 0.195 146 E C 2.231 178.883 176.600 0.086 0.000 0.992 146 E CA 1.440 57.884 56.400 0.073 0.000 0.804 146 E CB -0.520 29.232 29.700 0.086 0.000 0.741 146 E HN 0.608 nan 8.360 nan 0.000 0.458 147 A N 0.060 122.897 122.820 0.029 0.000 1.933 147 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 147 A C 1.876 179.504 177.584 0.073 0.000 1.175 147 A CA 1.052 53.143 52.037 0.091 0.000 0.628 147 A CB -0.686 18.369 19.000 0.091 0.000 0.814 147 A HN 0.211 nan 8.150 nan 0.000 0.444 148 F N 0.222 120.196 119.950 0.041 0.000 2.134 148 F HA -0.121 4.405 4.527 -0.000 0.000 0.299 148 F C 2.406 178.233 175.800 0.045 0.000 1.097 148 F CA 1.886 59.908 58.000 0.036 0.000 1.264 148 F CB -0.395 38.600 39.000 -0.007 0.000 1.001 148 F HN 0.309 nan 8.300 nan 0.000 0.479 149 E N -0.032 120.300 120.200 0.220 0.000 2.160 149 E HA -0.207 4.142 4.350 -0.000 0.000 0.195 149 E C 1.785 178.455 176.600 0.117 0.000 0.991 149 E CA 1.454 57.938 56.400 0.140 0.000 0.810 149 E CB -0.301 29.459 29.700 0.100 0.000 0.742 149 E HN 0.425 nan 8.360 nan 0.000 0.466 150 L N -1.550 119.747 121.223 0.124 0.000 2.611 150 L HA 0.275 4.615 4.340 -0.000 0.000 0.229 150 L C -0.152 176.776 176.870 0.097 0.000 1.137 150 L CA 0.225 55.126 54.840 0.101 0.000 0.901 150 L CB -0.229 41.897 42.059 0.111 0.000 1.098 150 L HN -0.101 nan 8.230 nan 0.000 0.456 151 E N -0.269 120.001 120.200 0.117 0.000 2.340 151 E HA -0.200 4.150 4.350 -0.000 0.000 0.240 151 E C 0.448 177.116 176.600 0.112 0.000 1.154 151 E CA 0.254 56.721 56.400 0.112 0.000 0.717 151 E CB -1.560 28.198 29.700 0.098 0.000 1.250 151 E HN 0.755 nan 8.360 nan 0.000 0.386 152 A N 0.014 122.905 122.820 0.119 0.000 2.555 152 A HA 0.149 4.469 4.320 -0.000 0.000 0.233 152 A C 0.712 178.385 177.584 0.147 0.000 1.060 152 A CA 0.491 52.623 52.037 0.158 0.000 0.759 152 A CB 0.118 19.288 19.000 0.282 0.000 0.995 152 A HN 0.414 nan 8.150 nan 0.000 0.506 153 F N 0.307 120.293 119.950 0.060 0.000 2.206 153 F HA 0.057 4.583 4.527 -0.000 0.000 0.298 153 F C 0.652 176.464 175.800 0.019 0.000 1.090 153 F CA 2.065 60.106 58.000 0.068 0.000 1.323 153 F CB 0.312 39.364 39.000 0.088 0.000 1.028 153 F HN 0.648 nan 8.300 nan 0.000 0.492 154 D N -2.722 117.743 120.400 0.108 0.000 2.653 154 D HA 0.167 4.806 4.640 -0.000 0.000 0.258 154 D C -2.114 174.306 176.300 0.201 0.000 1.252 154 D CA -0.409 53.619 54.000 0.048 0.000 0.777 154 D CB 1.133 41.983 40.800 0.084 0.000 1.339 154 D HN -0.091 nan 8.370 nan 0.000 0.422 155 Y N 1.551 121.866 120.300 0.025 0.000 2.344 155 Y HA 0.517 5.066 4.550 -0.000 0.000 0.328 155 Y C -1.060 174.881 175.900 0.069 0.000 1.067 155 Y CA -0.577 57.577 58.100 0.089 0.000 1.247 155 Y CB 0.708 39.168 38.460 0.000 0.000 1.113 155 Y HN 0.268 nan 8.280 nan 0.000 0.465 156 I N 6.620 127.232 120.570 0.070 0.000 2.321 156 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 156 I C -0.797 175.371 176.117 0.085 0.000 0.998 156 I CA -0.762 60.584 61.300 0.076 0.000 1.227 156 I CB 1.121 39.114 38.000 -0.012 0.000 1.368 156 I HN 0.432 nan 8.210 nan 0.000 0.466 157 L N 7.601 128.924 121.223 0.166 0.000 2.371 157 L HA 0.295 4.635 4.340 -0.000 0.000 0.272 157 L C -0.011 176.967 176.870 0.181 0.000 1.124 157 L CA 0.106 55.049 54.840 0.171 0.000 0.816 157 L CB 0.581 42.758 42.059 0.197 0.000 1.129 157 L HN 0.431 nan 8.230 nan 0.000 0.448 158 K N 5.184 125.663 120.400 0.132 0.000 2.172 158 K HA 0.417 4.737 4.320 -0.000 0.000 0.276 158 K C -2.216 174.409 176.600 0.040 0.000 1.013 158 K CA -1.458 54.871 56.287 0.070 0.000 0.913 158 K CB 0.672 33.167 32.500 -0.007 0.000 1.055 158 K HN 0.431 nan 8.250 nan 0.000 0.461 159 P HA 0.030 nan 4.420 nan 0.000 0.275 159 P C -1.364 175.915 177.300 -0.035 0.000 1.227 159 P CA -0.118 62.917 63.100 -0.109 0.000 0.781 159 P CB 0.284 31.919 31.700 -0.107 0.000 0.906 160 Y N -0.647 119.648 120.300 -0.009 0.000 2.602 160 Y HA 0.658 5.208 4.550 -0.001 0.000 0.330 160 Y C -0.127 175.766 175.900 -0.013 0.000 1.114 160 Y CA -1.394 56.703 58.100 -0.005 0.000 1.182 160 Y CB 1.159 39.614 38.460 -0.009 0.000 1.305 160 Y HN 0.262 nan 8.280 nan 0.000 0.502 161 Q N 1.059 121.034 119.800 0.293 0.000 2.312 161 Q HA 0.205 4.545 4.340 -0.000 0.000 0.263 161 Q C 0.423 176.544 176.000 0.202 0.000 0.995 161 Q CA -0.759 55.148 55.803 0.173 0.000 0.853 161 Q CB 2.243 31.033 28.738 0.086 0.000 1.300 161 Q HN 0.815 nan 8.270 nan 0.000 0.448 162 E N 0.657 120.943 120.200 0.144 0.000 2.233 162 E HA -0.340 4.009 4.350 -0.000 0.000 0.210 162 E C 1.724 178.311 176.600 -0.022 0.000 1.046 162 E CA 2.122 58.567 56.400 0.074 0.000 0.844 162 E CB 0.026 29.748 29.700 0.037 0.000 0.741 162 E HN 0.694 nan 8.360 nan 0.000 0.465 163 S N 0.542 116.238 115.700 -0.006 0.000 2.395 163 S HA -0.122 4.347 4.470 -0.000 0.000 0.225 163 S C 1.923 176.504 174.600 -0.031 0.000 1.027 163 S CA 0.839 59.019 58.200 -0.033 0.000 0.965 163 S CB -0.059 63.136 63.200 -0.008 0.000 0.812 163 S HN 0.024 nan 8.310 nan 0.000 0.482 164 R N 1.788 122.287 120.500 -0.003 0.000 2.115 164 R HA -0.032 4.307 4.340 -0.000 0.000 0.239 164 R C 2.165 178.420 176.300 -0.075 0.000 1.133 164 R CA 2.209 58.301 56.100 -0.014 0.000 0.935 164 R CB -1.120 29.194 30.300 0.024 0.000 0.853 164 R HN 0.480 nan 8.270 nan 0.000 0.433 165 I N 0.339 120.817 120.570 -0.154 0.000 2.208 165 I HA -0.266 3.903 4.170 -0.000 0.000 0.245 165 I C 2.368 178.387 176.117 -0.163 0.000 1.097 165 I CA 1.508 62.664 61.300 -0.241 0.000 1.363 165 I CB -0.824 36.945 38.000 -0.384 0.000 1.051 165 I HN 0.240 nan 8.210 nan 0.000 0.413 166 I N 0.877 121.348 120.570 -0.166 0.000 2.353 166 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 166 I C 2.194 178.258 176.117 -0.088 0.000 1.119 166 I CA 0.993 62.176 61.300 -0.195 0.000 1.417 166 I CB -0.355 37.447 38.000 -0.330 0.000 1.078 166 I HN 0.273 nan 8.210 nan 0.000 0.421 167 N N 0.635 119.304 118.700 -0.052 0.000 2.171 167 N HA -0.158 4.581 4.740 -0.000 0.000 0.184 167 N C 1.895 177.420 175.510 0.025 0.000 1.021 167 N CA 1.050 54.095 53.050 -0.008 0.000 0.854 167 N CB -0.404 38.083 38.487 -0.001 0.000 0.994 167 N HN 0.282 nan 8.380 nan 0.000 0.426 168 M N 1.444 121.063 119.600 0.031 0.000 2.082 168 M HA -0.113 4.366 4.480 -0.000 0.000 0.258 168 M C 1.813 178.183 176.300 0.118 0.000 1.069 168 M CA 1.353 56.720 55.300 0.111 0.000 1.102 168 M CB -0.714 31.946 32.600 0.100 0.000 1.336 168 M HN 0.076 nan 8.290 nan 0.000 0.404 169 L N -0.150 121.095 121.223 0.035 0.000 2.127 169 L HA -0.261 4.079 4.340 -0.000 0.000 0.211 169 L C 2.529 179.401 176.870 0.003 0.000 1.089 169 L CA 1.403 56.248 54.840 0.007 0.000 0.757 169 L CB -0.514 41.524 42.059 -0.035 0.000 0.899 169 L HN 0.464 nan 8.230 nan 0.000 0.434 170 Q N -0.557 119.256 119.800 0.021 0.000 2.062 170 Q HA -0.154 4.185 4.340 -0.000 0.000 0.196 170 Q C 2.234 178.261 176.000 0.044 0.000 0.967 170 Q CA 0.912 56.732 55.803 0.028 0.000 0.832 170 Q CB 0.023 28.779 28.738 0.029 0.000 0.899 170 Q HN 0.307 nan 8.270 nan 0.000 0.442 171 K N 0.487 120.936 120.400 0.083 0.000 2.089 171 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 171 K C 2.052 178.729 176.600 0.127 0.000 1.048 171 K CA 1.181 57.559 56.287 0.153 0.000 0.926 171 K CB -0.183 32.454 32.500 0.229 0.000 0.714 171 K HN 0.092 nan 8.250 nan 0.000 0.448 172 L N 0.852 122.059 121.223 -0.028 0.000 2.072 172 L HA -0.116 4.223 4.340 -0.000 0.000 0.205 172 L C 2.049 178.699 176.870 -0.365 0.000 1.079 172 L CA 1.866 56.392 54.840 -0.523 0.000 0.752 172 L CB -0.753 40.991 42.059 -0.525 0.000 0.906 172 L HN 0.076 nan 8.230 nan 0.000 0.436 173 T N -0.831 113.642 114.554 -0.135 0.000 2.684 173 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 173 T C 1.713 176.469 174.700 0.094 0.000 1.036 173 T CA 2.114 64.212 62.100 -0.005 0.000 1.148 173 T CB -0.492 68.383 68.868 0.013 0.000 0.863 173 T HN 0.444 nan 8.240 nan 0.000 0.436 174 T N 1.830 116.412 114.554 0.048 0.000 2.777 174 T HA 0.012 4.362 4.350 -0.000 0.000 0.266 174 T C 2.391 177.131 174.700 0.067 0.000 1.040 174 T CA 1.108 63.249 62.100 0.068 0.000 1.141 174 T CB -0.532 68.373 68.868 0.062 0.000 0.868 174 T HN 0.429 nan 8.240 nan 0.000 0.444 175 A N 0.315 123.141 122.820 0.010 0.000 1.933 175 A HA -0.105 4.214 4.320 -0.000 0.000 0.218 175 A C 2.029 179.696 177.584 0.138 0.000 1.175 175 A CA 1.471 53.521 52.037 0.021 0.000 0.628 175 A CB -0.993 17.902 19.000 -0.176 0.000 0.814 175 A HN 0.697 nan 8.150 nan 0.000 0.444 176 W N 0.644 121.861 121.300 -0.139 0.000 2.380 176 W HA -0.111 4.548 4.660 -0.001 0.000 0.317 176 W C 1.977 178.541 176.519 0.075 0.000 1.196 176 W CA 1.859 59.257 57.345 0.088 0.000 1.307 176 W CB -0.491 28.970 29.460 0.002 0.000 1.157 176 W HN 0.472 nan 8.180 nan 0.000 0.483 177 E N -0.215 120.041 120.200 0.094 0.000 2.132 177 E HA -0.425 3.925 4.350 -0.000 0.000 0.218 177 E C 2.039 178.559 176.600 -0.134 0.000 1.058 177 E CA 2.577 58.919 56.400 -0.098 0.000 0.882 177 E CB -0.715 29.013 29.700 0.047 0.000 0.774 177 E HN 0.503 nan 8.360 nan 0.000 0.467 178 Q N 0.231 120.019 119.800 -0.020 0.000 2.291 178 Q HA -0.138 4.202 4.340 -0.000 0.000 0.205 178 Q C 1.190 177.176 176.000 -0.022 0.000 0.970 178 Q CA 0.879 56.681 55.803 -0.002 0.000 0.876 178 Q CB -0.029 28.741 28.738 0.053 0.000 0.935 178 Q HN 0.401 nan 8.270 nan 0.000 0.455 179 Q N 0.000 119.778 119.800 -0.037 0.000 2.315 179 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 179 Q CA 0.000 55.775 55.803 -0.046 0.000 1.022 179 Q CB 0.000 28.760 28.738 0.036 0.000 1.108 179 Q HN 0.000 nan 8.270 nan 0.000 0.481