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 3bni_1_B DATA FIRST_RESID 21 DATA SEQUENCE ERLTRILDAC ADLLDEVGYD ALSTRAVALR ADVPIGSVYR FFGNKRQMAD DATA SEQUENCE ALAQRNLERY AERVTERLTE AGDGGWRGAL DTVLDEYLAM KRTAPGFSLI DATA SEQUENCE DFGXXXXXXX XXXXXXHRVA ERLTELLSGY LGRRPDDDLR RVFLVAVETA DATA SEQUENCE DTLVQLAFRV APDGDEKIIE EARELLRAYL GRVL 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 21 E HA 0.000 nan 4.350 nan 0.000 0.291 21 E C 0.000 176.599 176.600 -0.002 0.000 1.382 21 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 21 E CB 0.000 29.711 29.700 0.018 0.000 0.812 22 R N 1.119 121.636 120.500 0.028 0.000 2.092 22 R HA 0.131 4.472 4.340 0.001 0.000 0.231 22 R C 2.542 178.833 176.300 -0.016 0.000 1.119 22 R CA 1.378 57.518 56.100 0.068 0.000 0.970 22 R CB -0.196 30.223 30.300 0.198 0.000 0.864 22 R HN 0.240 nan 8.270 nan 0.000 0.440 23 L N 0.961 122.032 121.223 -0.253 0.000 2.012 23 L HA -0.208 4.133 4.340 0.001 0.000 0.210 23 L C 1.616 178.398 176.870 -0.146 0.000 1.073 23 L CA 2.077 56.644 54.840 -0.454 0.000 0.748 23 L CB -0.957 40.660 42.059 -0.736 0.000 0.891 23 L HN 0.245 nan 8.230 nan 0.000 0.431 24 T N 0.243 114.740 114.554 -0.095 0.000 2.635 24 T HA -0.228 4.122 4.350 0.001 0.000 0.267 24 T C 1.903 176.601 174.700 -0.003 0.000 1.040 24 T CA 1.652 63.733 62.100 -0.032 0.000 1.156 24 T CB -0.208 68.648 68.868 -0.021 0.000 0.863 24 T HN 0.408 nan 8.240 nan 0.000 0.430 25 R N 0.148 120.650 120.500 0.003 0.000 2.189 25 R HA 0.130 4.470 4.340 0.001 0.000 0.223 25 R C 2.384 178.702 176.300 0.031 0.000 1.092 25 R CA 0.754 56.865 56.100 0.019 0.000 0.989 25 R CB -0.427 29.887 30.300 0.023 0.000 0.876 25 R HN 0.413 nan 8.270 nan 0.000 0.457 26 I N 0.835 121.432 120.570 0.046 0.000 2.202 26 I HA -0.270 3.900 4.170 0.001 0.000 0.242 26 I C 2.155 178.310 176.117 0.062 0.000 1.091 26 I CA 1.279 62.628 61.300 0.080 0.000 1.368 26 I CB -0.111 37.985 38.000 0.161 0.000 1.058 26 I HN 0.102 nan 8.210 nan 0.000 0.410 27 L N 0.024 121.281 121.223 0.058 0.000 2.056 27 L HA -0.220 4.121 4.340 0.001 0.000 0.207 27 L C 2.130 179.012 176.870 0.020 0.000 1.078 27 L CA 1.086 55.945 54.840 0.031 0.000 0.749 27 L CB -0.820 41.262 42.059 0.039 0.000 0.901 27 L HN 0.246 nan 8.230 nan 0.000 0.433 28 D N 0.588 121.002 120.400 0.022 0.000 2.116 28 D HA -0.207 4.433 4.640 0.001 0.000 0.193 28 D C 2.225 178.533 176.300 0.013 0.000 0.998 28 D CA 1.726 55.737 54.000 0.018 0.000 0.836 28 D CB -0.093 40.716 40.800 0.016 0.000 0.951 28 D HN 0.340 nan 8.370 nan 0.000 0.449 29 A N 0.269 123.097 122.820 0.013 0.000 1.898 29 A HA -0.163 4.157 4.320 0.001 0.000 0.216 29 A C 2.498 180.081 177.584 -0.003 0.000 1.181 29 A CA 1.457 53.498 52.037 0.007 0.000 0.620 29 A CB -1.142 17.865 19.000 0.011 0.000 0.819 29 A HN 0.426 nan 8.150 nan 0.000 0.442 30 C N -0.532 118.763 119.300 -0.007 0.000 2.413 30 C HA 0.003 4.464 4.460 0.001 0.000 0.276 30 C C 3.165 178.147 174.990 -0.014 0.000 1.236 30 C CA 1.382 60.386 59.018 -0.024 0.000 1.735 30 C CB -1.353 26.358 27.740 -0.047 0.000 2.031 30 C HN 0.675 nan 8.230 nan 0.000 0.474 31 A N 0.248 123.067 122.820 -0.001 0.000 1.883 31 A HA -0.193 4.127 4.320 0.001 0.000 0.217 31 A C 1.913 179.500 177.584 0.006 0.000 1.186 31 A CA 2.377 54.420 52.037 0.010 0.000 0.624 31 A CB -0.807 18.210 19.000 0.027 0.000 0.822 31 A HN 0.654 nan 8.150 nan 0.000 0.444 32 D N -0.101 120.300 120.400 0.003 0.000 2.084 32 D HA -0.091 4.549 4.640 0.001 0.000 0.196 32 D C 2.014 178.310 176.300 -0.005 0.000 0.985 32 D CA 0.947 54.947 54.000 -0.001 0.000 0.826 32 D CB -0.417 40.383 40.800 -0.000 0.000 0.978 32 D HN 0.400 nan 8.370 nan 0.000 0.456 33 L N 0.418 121.635 121.223 -0.010 0.000 2.042 33 L HA -0.179 4.162 4.340 0.001 0.000 0.210 33 L C 2.591 179.451 176.870 -0.017 0.000 1.076 33 L CA 0.588 55.418 54.840 -0.017 0.000 0.749 33 L CB -0.357 41.686 42.059 -0.027 0.000 0.893 33 L HN 0.085 nan 8.230 nan 0.000 0.432 34 L N -0.288 120.928 121.223 -0.012 0.000 1.991 34 L HA -0.356 3.984 4.340 0.001 0.000 0.221 34 L C 2.294 179.164 176.870 0.000 0.000 1.079 34 L CA 1.720 56.563 54.840 0.004 0.000 0.778 34 L CB -0.625 41.443 42.059 0.016 0.000 0.893 34 L HN 0.343 nan 8.230 nan 0.000 0.437 35 D N -0.633 119.764 120.400 -0.005 0.000 2.178 35 D HA -0.164 4.477 4.640 0.001 0.000 0.201 35 D C 2.086 178.382 176.300 -0.007 0.000 0.980 35 D CA 1.213 55.208 54.000 -0.008 0.000 0.842 35 D CB 0.024 40.819 40.800 -0.009 0.000 0.948 35 D HN 0.527 nan 8.370 nan 0.000 0.472 36 E N -0.408 119.788 120.200 -0.007 0.000 2.216 36 E HA 0.023 4.374 4.350 0.001 0.000 0.192 36 E C 1.712 178.308 176.600 -0.007 0.000 0.973 36 E CA 0.175 56.571 56.400 -0.007 0.000 0.851 36 E CB 0.802 30.498 29.700 -0.007 0.000 0.804 36 E HN 0.007 nan 8.360 nan 0.000 0.477 37 V N -0.274 119.634 119.914 -0.011 0.000 3.562 37 V HA 0.304 4.424 4.120 0.001 0.000 0.270 37 V C 0.352 176.440 176.094 -0.009 0.000 1.418 37 V CA 0.849 63.141 62.300 -0.014 0.000 1.033 37 V CB 0.638 32.446 31.823 -0.024 0.000 0.820 37 V HN 0.370 nan 8.190 nan 0.000 0.441 38 G N -0.343 108.457 108.800 0.000 0.000 2.781 38 G HA2 -0.339 3.621 3.960 0.001 0.000 0.683 38 G HA3 -0.339 3.621 3.960 0.001 0.000 0.683 38 G C -0.142 174.779 174.900 0.035 0.000 1.390 38 G CA 0.360 45.475 45.100 0.024 0.000 0.850 38 G HN 0.454 nan 8.290 nan 0.000 0.557 39 Y N 0.788 121.065 120.300 -0.037 0.000 2.133 39 Y HA -0.060 4.490 4.550 0.000 0.000 0.287 39 Y C 2.589 178.471 175.900 -0.030 0.000 1.134 39 Y CA 2.955 61.031 58.100 -0.040 0.000 1.133 39 Y CB -0.097 38.334 38.460 -0.048 0.000 0.987 39 Y HN 0.733 nan 8.280 nan 0.000 0.502 40 D N -0.440 119.963 120.400 0.005 0.000 2.347 40 D HA 0.026 4.667 4.640 0.001 0.000 0.213 40 D C 1.684 177.915 176.300 -0.116 0.000 0.985 40 D CA 0.793 54.734 54.000 -0.098 0.000 0.879 40 D CB -0.240 40.597 40.800 0.061 0.000 0.919 40 D HN 0.306 nan 8.370 nan 0.000 0.526 41 A N 0.177 122.945 122.820 -0.086 0.000 2.123 41 A HA 0.179 4.499 4.320 0.001 0.000 0.214 41 A C 1.000 178.521 177.584 -0.105 0.000 1.152 41 A CA -0.230 51.763 52.037 -0.072 0.000 0.728 41 A CB -0.502 18.475 19.000 -0.039 0.000 0.814 41 A HN 0.358 nan 8.150 nan 0.000 0.464 42 L N 1.503 122.625 121.223 -0.168 0.000 2.455 42 L HA 0.429 4.770 4.340 0.001 0.000 0.272 42 L C 0.185 176.940 176.870 -0.192 0.000 1.174 42 L CA 0.627 55.358 54.840 -0.181 0.000 0.869 42 L CB 0.716 42.636 42.059 -0.232 0.000 1.130 42 L HN 0.250 nan 8.230 nan 0.000 0.474 43 S N 1.601 117.228 115.700 -0.122 0.000 2.549 43 S HA 0.431 4.901 4.470 0.001 0.000 0.280 43 S C 0.724 175.280 174.600 -0.074 0.000 1.109 43 S CA -0.106 58.040 58.200 -0.089 0.000 0.905 43 S CB 1.575 64.746 63.200 -0.049 0.000 1.081 43 S HN 0.688 nan 8.310 nan 0.000 0.477 44 T N 2.005 116.519 114.554 -0.067 0.000 2.759 44 T HA -0.121 4.230 4.350 0.001 0.000 0.269 44 T C 1.854 176.514 174.700 -0.068 0.000 1.042 44 T CA 1.542 63.581 62.100 -0.103 0.000 1.140 44 T CB -0.382 68.374 68.868 -0.186 0.000 0.864 44 T HN 0.635 nan 8.240 nan 0.000 0.455 45 R N 0.837 121.328 120.500 -0.016 0.000 2.083 45 R HA -0.073 4.268 4.340 0.001 0.000 0.237 45 R C 2.653 178.949 176.300 -0.006 0.000 1.137 45 R CA 1.642 57.745 56.100 0.006 0.000 0.951 45 R CB -0.567 29.748 30.300 0.025 0.000 0.851 45 R HN 0.411 nan 8.270 nan 0.000 0.434 46 A N 0.107 122.917 122.820 -0.016 0.000 1.972 46 A HA -0.088 4.232 4.320 0.001 0.000 0.219 46 A C 2.291 179.865 177.584 -0.017 0.000 1.169 46 A CA 1.411 53.438 52.037 -0.017 0.000 0.635 46 A CB -0.365 18.619 19.000 -0.025 0.000 0.810 46 A HN 0.225 nan 8.150 nan 0.000 0.446 47 V N -0.273 119.625 119.914 -0.026 0.000 2.379 47 V HA -0.194 3.927 4.120 0.001 0.000 0.245 47 V C 3.053 179.146 176.094 -0.001 0.000 1.044 47 V CA 1.738 64.028 62.300 -0.017 0.000 1.036 47 V CB -1.203 30.604 31.823 -0.028 0.000 0.664 47 V HN 0.601 nan 8.190 nan 0.000 0.453 48 A N -0.125 122.692 122.820 -0.004 0.000 1.883 48 A HA -0.219 4.102 4.320 0.001 0.000 0.217 48 A C 2.179 179.772 177.584 0.014 0.000 1.186 48 A CA 2.050 54.093 52.037 0.010 0.000 0.624 48 A CB -0.645 18.357 19.000 0.003 0.000 0.822 48 A HN 0.397 nan 8.150 nan 0.000 0.444 49 L N -0.346 120.882 121.223 0.009 0.000 1.994 49 L HA -0.129 4.212 4.340 0.001 0.000 0.208 49 L C 2.464 179.340 176.870 0.009 0.000 1.071 49 L CA 2.431 57.276 54.840 0.009 0.000 0.745 49 L CB -0.977 41.085 42.059 0.006 0.000 0.892 49 L HN 0.469 nan 8.230 nan 0.000 0.431 50 R N 0.095 120.598 120.500 0.006 0.000 2.096 50 R HA -0.055 4.285 4.340 0.001 0.000 0.235 50 R C 1.854 178.161 176.300 0.011 0.000 1.127 50 R CA 1.624 57.728 56.100 0.006 0.000 0.968 50 R CB -0.702 29.598 30.300 0.001 0.000 0.861 50 R HN 0.390 nan 8.270 nan 0.000 0.440 51 A N -0.200 122.631 122.820 0.017 0.000 2.238 51 A HA 0.112 4.432 4.320 0.001 0.000 0.208 51 A C -0.101 177.499 177.584 0.027 0.000 1.177 51 A CA 0.651 52.703 52.037 0.025 0.000 0.804 51 A CB -0.066 18.956 19.000 0.036 0.000 0.823 51 A HN 0.466 nan 8.150 nan 0.000 0.482 52 D N -0.878 119.535 120.400 0.022 0.000 2.772 52 D HA -0.136 4.504 4.640 0.001 0.000 0.233 52 D C -0.015 176.303 176.300 0.029 0.000 1.143 52 D CA 1.325 55.339 54.000 0.022 0.000 0.700 52 D CB -1.977 38.835 40.800 0.020 0.000 1.076 52 D HN 0.864 nan 8.370 nan 0.000 0.430 53 V N -3.978 115.956 119.914 0.033 0.000 2.823 53 V HA 0.809 4.929 4.120 0.001 0.000 0.312 53 V C -2.536 173.577 176.094 0.033 0.000 1.072 53 V CA -2.080 60.245 62.300 0.040 0.000 0.937 53 V CB 2.318 34.179 31.823 0.064 0.000 1.013 53 V HN -0.275 nan 8.190 nan 0.000 0.430 54 P HA 0.198 nan 4.420 nan 0.000 0.266 54 P C 0.811 178.131 177.300 0.033 0.000 1.195 54 P CA -0.137 62.980 63.100 0.029 0.000 0.768 54 P CB 0.542 32.256 31.700 0.022 0.000 0.838 55 I N 3.312 123.908 120.570 0.044 0.000 2.248 55 I HA -0.185 3.985 4.170 0.001 0.000 0.248 55 I C 2.043 178.216 176.117 0.093 0.000 1.107 55 I CA 1.953 63.288 61.300 0.058 0.000 1.373 55 I CB -1.368 36.695 38.000 0.105 0.000 1.055 55 I HN 0.519 nan 8.210 nan 0.000 0.418 56 G N -1.108 107.755 108.800 0.105 0.000 2.432 56 G HA2 -0.228 3.732 3.960 0.001 0.000 0.219 56 G HA3 -0.228 3.732 3.960 0.001 0.000 0.219 56 G C 1.692 176.606 174.900 0.022 0.000 1.135 56 G CA 0.927 46.093 45.100 0.111 0.000 0.767 56 G HN 0.478 nan 8.290 nan 0.000 0.550 57 S N -0.062 115.625 115.700 -0.023 0.000 2.399 57 S HA -0.089 4.381 4.470 0.001 0.000 0.231 57 S C 2.480 177.011 174.600 -0.115 0.000 1.022 57 S CA 1.036 59.176 58.200 -0.099 0.000 0.983 57 S CB -0.099 63.102 63.200 0.003 0.000 0.803 57 S HN 0.220 nan 8.310 nan 0.000 0.480 58 V N 0.330 120.223 119.914 -0.034 0.000 2.307 58 V HA -0.171 3.949 4.120 0.001 0.000 0.245 58 V C 1.759 177.794 176.094 -0.099 0.000 1.045 58 V CA 1.557 63.848 62.300 -0.014 0.000 1.024 58 V CB -0.869 30.875 31.823 -0.131 0.000 0.651 58 V HN 0.532 nan 8.190 nan 0.000 0.449 59 Y N 0.083 120.392 120.300 0.015 0.000 2.421 59 Y HA -0.123 4.427 4.550 -0.000 0.000 0.292 59 Y C 2.669 178.495 175.900 -0.123 0.000 1.136 59 Y CA 0.941 59.035 58.100 -0.010 0.000 1.255 59 Y CB -0.249 38.206 38.460 -0.008 0.000 0.991 59 Y HN 0.112 nan 8.280 nan 0.000 0.552 60 R N -0.985 119.410 120.500 -0.174 0.000 2.120 60 R HA -0.137 4.203 4.340 0.001 0.000 0.234 60 R C 1.198 177.183 176.300 -0.524 0.000 1.123 60 R CA 1.499 57.351 56.100 -0.413 0.000 0.975 60 R CB -0.227 29.682 30.300 -0.652 0.000 0.866 60 R HN 0.323 nan 8.270 nan 0.000 0.446 61 F N -1.561 118.221 119.950 -0.280 0.000 2.437 61 F HA 0.221 4.749 4.527 0.000 0.000 0.288 61 F C 0.281 175.685 175.800 -0.660 0.000 1.085 61 F CA 0.036 57.661 58.000 -0.624 0.000 1.430 61 F CB 0.295 38.621 39.000 -1.123 0.000 1.120 61 F HN -0.243 nan 8.300 nan 0.000 0.556 62 F N -0.777 119.290 119.950 0.196 0.000 2.547 62 F HA 0.554 5.081 4.527 0.001 0.000 0.316 62 F C 1.071 176.969 175.800 0.163 0.000 1.121 62 F CA -1.721 56.362 58.000 0.138 0.000 0.911 62 F CB 1.205 40.258 39.000 0.088 0.000 1.179 62 F HN -0.124 nan 8.300 nan 0.000 0.443 63 G N 1.337 110.347 108.800 0.349 0.000 2.712 63 G HA2 0.133 4.093 3.960 0.001 0.000 0.212 63 G HA3 0.133 4.093 3.960 0.001 0.000 0.212 63 G C -0.120 174.994 174.900 0.356 0.000 1.142 63 G CA 0.471 45.769 45.100 0.330 0.000 0.789 63 G HN 0.708 nan 8.290 nan 0.000 0.535 64 N N -2.208 116.661 118.700 0.281 0.000 2.961 64 N HA 0.142 4.883 4.740 0.001 0.000 0.245 64 N C 0.692 176.252 175.510 0.083 0.000 1.404 64 N CA -0.461 52.707 53.050 0.195 0.000 0.880 64 N CB 0.716 39.294 38.487 0.150 0.000 1.461 64 N HN -0.010 nan 8.380 nan 0.000 0.510 65 K N 0.096 120.512 120.400 0.027 0.000 2.152 65 K HA -0.209 4.111 4.320 0.001 0.000 0.206 65 K C 1.587 178.179 176.600 -0.013 0.000 1.048 65 K CA 1.156 57.410 56.287 -0.056 0.000 0.933 65 K CB 0.016 32.437 32.500 -0.133 0.000 0.721 65 K HN 0.583 nan 8.250 nan 0.000 0.447 66 R N 1.144 121.687 120.500 0.071 0.000 2.075 66 R HA -0.126 4.214 4.340 0.001 0.000 0.232 66 R C 2.309 178.613 176.300 0.007 0.000 1.126 66 R CA 1.688 57.851 56.100 0.105 0.000 0.963 66 R CB -0.099 30.270 30.300 0.115 0.000 0.858 66 R HN 0.393 nan 8.270 nan 0.000 0.435 67 Q N 0.069 119.867 119.800 -0.003 0.000 2.084 67 Q HA -0.216 4.125 4.340 0.001 0.000 0.202 67 Q C 2.207 178.002 176.000 -0.342 0.000 0.978 67 Q CA 2.029 57.818 55.803 -0.023 0.000 0.844 67 Q CB -0.118 28.714 28.738 0.157 0.000 0.898 67 Q HN 0.422 nan 8.270 nan 0.000 0.426 68 M N 0.176 119.406 119.600 -0.616 0.000 2.065 68 M HA -0.202 4.279 4.480 0.001 0.000 0.259 68 M C 2.087 178.036 176.300 -0.586 0.000 1.069 68 M CA 1.979 56.558 55.300 -1.201 0.000 1.110 68 M CB -0.160 32.000 32.600 -0.734 0.000 1.328 68 M HN 0.207 nan 8.290 nan 0.000 0.405 69 A N -0.390 122.281 122.820 -0.248 0.000 1.972 69 A HA -0.229 4.091 4.320 0.001 0.000 0.219 69 A C 1.717 179.243 177.584 -0.096 0.000 1.169 69 A CA 2.268 54.253 52.037 -0.087 0.000 0.635 69 A CB -1.042 18.039 19.000 0.136 0.000 0.810 69 A HN 0.686 nan 8.150 nan 0.000 0.446 70 D N -0.437 119.903 120.400 -0.100 0.000 2.149 70 D HA 0.034 4.675 4.640 0.001 0.000 0.201 70 D C 2.094 178.370 176.300 -0.040 0.000 0.972 70 D CA 1.346 55.314 54.000 -0.054 0.000 0.835 70 D CB -0.186 40.602 40.800 -0.021 0.000 0.966 70 D HN 0.325 nan 8.370 nan 0.000 0.476 71 A N 0.303 123.067 122.820 -0.092 0.000 1.883 71 A HA -0.157 4.164 4.320 0.001 0.000 0.217 71 A C 2.146 179.727 177.584 -0.005 0.000 1.186 71 A CA 1.557 53.586 52.037 -0.013 0.000 0.624 71 A CB -1.009 17.977 19.000 -0.023 0.000 0.822 71 A HN 0.387 nan 8.150 nan 0.000 0.444 72 L N -0.161 121.024 121.223 -0.064 0.000 2.012 72 L HA -0.092 4.248 4.340 0.001 0.000 0.210 72 L C 2.631 179.520 176.870 0.032 0.000 1.073 72 L CA 2.383 57.216 54.840 -0.012 0.000 0.748 72 L CB -0.938 41.097 42.059 -0.040 0.000 0.891 72 L HN 0.348 nan 8.230 nan 0.000 0.431 73 A N -1.292 121.533 122.820 0.008 0.000 1.972 73 A HA -0.248 4.072 4.320 0.001 0.000 0.219 73 A C 2.223 179.876 177.584 0.115 0.000 1.169 73 A CA 1.803 53.864 52.037 0.041 0.000 0.635 73 A CB -0.541 18.457 19.000 -0.003 0.000 0.810 73 A HN 0.682 nan 8.150 nan 0.000 0.446 74 Q N -1.243 118.603 119.800 0.078 0.000 2.172 74 Q HA -0.102 4.238 4.340 0.001 0.000 0.200 74 Q C 2.357 178.418 176.000 0.100 0.000 0.964 74 Q CA 1.233 57.085 55.803 0.081 0.000 0.855 74 Q CB -0.100 28.676 28.738 0.064 0.000 0.918 74 Q HN 0.691 nan 8.270 nan 0.000 0.444 75 R N 0.595 121.157 120.500 0.103 0.000 2.066 75 R HA -0.132 4.208 4.340 0.001 0.000 0.232 75 R C 1.735 178.142 176.300 0.179 0.000 1.131 75 R CA 1.351 57.519 56.100 0.114 0.000 0.955 75 R CB 0.032 30.387 30.300 0.091 0.000 0.851 75 R HN 0.241 nan 8.270 nan 0.000 0.432 76 N N 1.126 119.974 118.700 0.247 0.000 2.037 76 N HA -0.243 4.498 4.740 0.001 0.000 0.196 76 N C 1.657 177.494 175.510 0.546 0.000 1.034 76 N CA 1.368 54.687 53.050 0.448 0.000 0.861 76 N CB -0.499 38.276 38.487 0.480 0.000 1.039 76 N HN 0.181 nan 8.380 nan 0.000 0.427 77 L N 1.772 123.217 121.223 0.370 0.000 2.046 77 L HA -0.112 4.229 4.340 0.001 0.000 0.208 77 L C 2.259 179.193 176.870 0.107 0.000 1.077 77 L CA 1.731 56.610 54.840 0.064 0.000 0.747 77 L CB -0.810 41.179 42.059 -0.116 0.000 0.896 77 L HN 0.302 nan 8.230 nan 0.000 0.432 78 E N -0.427 119.840 120.200 0.113 0.000 2.051 78 E HA -0.274 4.076 4.350 0.001 0.000 0.192 78 E C 2.274 178.934 176.600 0.100 0.000 0.991 78 E CA 1.265 57.713 56.400 0.080 0.000 0.799 78 E CB -0.154 29.585 29.700 0.065 0.000 0.748 78 E HN 0.523 nan 8.360 nan 0.000 0.449 79 R N -0.601 119.991 120.500 0.153 0.000 2.073 79 R HA -0.181 4.159 4.340 0.001 0.000 0.234 79 R C 2.503 178.912 176.300 0.182 0.000 1.134 79 R CA 1.737 57.926 56.100 0.149 0.000 0.952 79 R CB -0.706 29.690 30.300 0.159 0.000 0.850 79 R HN 0.313 nan 8.270 nan 0.000 0.433 80 Y N 1.395 121.787 120.300 0.153 0.000 2.097 80 Y HA -0.266 4.285 4.550 0.001 0.000 0.282 80 Y C 2.285 178.220 175.900 0.059 0.000 1.152 80 Y CA 1.406 59.606 58.100 0.167 0.000 1.136 80 Y CB -0.591 38.064 38.460 0.325 0.000 0.975 80 Y HN 0.069 nan 8.280 nan 0.000 0.498 81 A N 0.604 123.397 122.820 -0.045 0.000 1.933 81 A HA -0.241 4.080 4.320 0.001 0.000 0.218 81 A C 2.185 179.690 177.584 -0.132 0.000 1.175 81 A CA 1.955 53.895 52.037 -0.161 0.000 0.628 81 A CB -0.973 17.990 19.000 -0.062 0.000 0.814 81 A HN 0.763 nan 8.150 nan 0.000 0.444 82 E N -0.410 119.756 120.200 -0.057 0.000 2.107 82 E HA -0.173 4.177 4.350 0.001 0.000 0.191 82 E C 2.052 178.613 176.600 -0.065 0.000 0.982 82 E CA 0.770 57.142 56.400 -0.046 0.000 0.809 82 E CB -0.327 29.367 29.700 -0.010 0.000 0.756 82 E HN 0.553 nan 8.360 nan 0.000 0.459 83 R N 0.824 121.283 120.500 -0.068 0.000 2.075 83 R HA -0.068 4.272 4.340 0.001 0.000 0.232 83 R C 2.533 178.755 176.300 -0.131 0.000 1.126 83 R CA 1.445 57.501 56.100 -0.073 0.000 0.963 83 R CB -0.461 29.816 30.300 -0.038 0.000 0.858 83 R HN 0.129 nan 8.270 nan 0.000 0.435 84 V N 0.764 120.534 119.914 -0.241 0.000 2.261 84 V HA -0.257 3.864 4.120 0.001 0.000 0.246 84 V C 2.289 178.258 176.094 -0.209 0.000 1.047 84 V CA 2.277 64.409 62.300 -0.280 0.000 1.015 84 V CB -0.690 30.859 31.823 -0.456 0.000 0.642 84 V HN 0.397 nan 8.190 nan 0.000 0.446 85 T N -0.549 113.898 114.554 -0.179 0.000 2.684 85 T HA -0.266 4.084 4.350 0.001 0.000 0.267 85 T C 1.879 176.520 174.700 -0.099 0.000 1.036 85 T CA 1.945 63.963 62.100 -0.137 0.000 1.148 85 T CB -0.246 68.567 68.868 -0.092 0.000 0.863 85 T HN 0.680 nan 8.240 nan 0.000 0.436 86 E N 0.870 121.023 120.200 -0.077 0.000 2.051 86 E HA -0.202 4.148 4.350 0.001 0.000 0.192 86 E C 2.395 178.966 176.600 -0.050 0.000 0.991 86 E CA 1.071 57.441 56.400 -0.050 0.000 0.799 86 E CB -0.061 29.617 29.700 -0.038 0.000 0.748 86 E HN 0.363 nan 8.360 nan 0.000 0.449 87 R N 0.268 120.728 120.500 -0.067 0.000 2.073 87 R HA -0.119 4.222 4.340 0.001 0.000 0.234 87 R C 2.496 178.759 176.300 -0.062 0.000 1.134 87 R CA 1.459 57.524 56.100 -0.057 0.000 0.952 87 R CB -0.263 30.000 30.300 -0.062 0.000 0.850 87 R HN 0.248 nan 8.270 nan 0.000 0.433 88 L N 0.317 121.469 121.223 -0.118 0.000 2.083 88 L HA -0.150 4.190 4.340 0.001 0.000 0.209 88 L C 2.706 179.567 176.870 -0.015 0.000 1.083 88 L CA 1.862 56.612 54.840 -0.151 0.000 0.752 88 L CB -0.777 41.004 42.059 -0.463 0.000 0.899 88 L HN 0.499 nan 8.230 nan 0.000 0.433 89 T N -3.715 110.829 114.554 -0.016 0.000 2.812 89 T HA -0.137 4.214 4.350 0.001 0.000 0.264 89 T C 1.770 176.489 174.700 0.033 0.000 1.042 89 T CA 0.738 62.859 62.100 0.035 0.000 1.140 89 T CB -0.181 68.698 68.868 0.018 0.000 0.870 89 T HN 0.167 nan 8.240 nan 0.000 0.445 90 E N 2.003 122.209 120.200 0.011 0.000 2.077 90 E HA 0.036 4.387 4.350 0.001 0.000 0.193 90 E C 1.926 178.538 176.600 0.020 0.000 0.989 90 E CA 1.555 57.962 56.400 0.011 0.000 0.800 90 E CB -0.253 29.447 29.700 0.000 0.000 0.746 90 E HN 0.738 nan 8.360 nan 0.000 0.452 91 A N 0.016 122.851 122.820 0.025 0.000 2.671 91 A HA 0.375 4.695 4.320 0.001 0.000 0.265 91 A C 0.846 178.462 177.584 0.053 0.000 1.148 91 A CA 0.351 52.405 52.037 0.029 0.000 0.977 91 A CB 0.496 19.504 19.000 0.014 0.000 1.242 91 A HN 0.124 nan 8.150 nan 0.000 0.591 92 G N 0.576 109.435 108.800 0.098 0.000 2.483 92 G HA2 0.386 4.346 3.960 0.001 0.000 0.248 92 G HA3 0.386 4.346 3.960 0.001 0.000 0.248 92 G C 0.202 175.200 174.900 0.163 0.000 1.248 92 G CA 0.522 45.743 45.100 0.201 0.000 0.838 92 G HN 0.290 nan 8.290 nan 0.000 0.566 93 D N -0.478 119.995 120.400 0.121 0.000 2.431 93 D HA 0.196 4.836 4.640 0.001 0.000 0.213 93 D C 1.451 177.696 176.300 -0.092 0.000 1.130 93 D CA 0.503 54.506 54.000 0.006 0.000 0.834 93 D CB 0.020 40.813 40.800 -0.012 0.000 0.985 93 D HN 1.034 nan 8.370 nan 0.000 0.504 94 G N -0.478 108.196 108.800 -0.211 0.000 2.175 94 G HA2 -0.131 3.830 3.960 0.001 0.000 0.244 94 G HA3 -0.131 3.830 3.960 0.001 0.000 0.244 94 G C 0.614 175.358 174.900 -0.260 0.000 0.982 94 G CA -0.035 44.742 45.100 -0.538 0.000 0.641 94 G HN 0.783 nan 8.290 nan 0.000 0.527 95 G N -0.367 108.394 108.800 -0.065 0.000 2.425 95 G HA2 0.483 4.443 3.960 0.001 0.000 0.302 95 G HA3 0.483 4.443 3.960 0.001 0.000 0.302 95 G C 1.045 175.982 174.900 0.061 0.000 1.159 95 G CA -0.001 45.070 45.100 -0.048 0.000 0.865 95 G HN 0.776 nan 8.290 nan 0.000 0.515 96 W N 1.580 122.918 121.300 0.065 0.000 2.519 96 W HA 0.000 4.661 4.660 0.001 0.000 0.266 96 W C 1.388 177.940 176.519 0.054 0.000 1.253 96 W CA -0.141 57.248 57.345 0.074 0.000 1.274 96 W CB -0.154 29.334 29.460 0.045 0.000 1.114 96 W HN 0.517 nan 8.180 nan 0.000 0.596 97 R N 0.899 121.081 120.500 -0.530 0.000 2.073 97 R HA -0.025 4.316 4.340 0.001 0.000 0.229 97 R C 2.849 179.088 176.300 -0.102 0.000 1.120 97 R CA 1.617 57.448 56.100 -0.448 0.000 0.967 97 R CB -0.913 28.976 30.300 -0.685 0.000 0.862 97 R HN 0.298 nan 8.270 nan 0.000 0.436 98 G N 0.523 109.284 108.800 -0.065 0.000 2.421 98 G HA2 -0.189 3.771 3.960 0.001 0.000 0.217 98 G HA3 -0.189 3.771 3.960 0.001 0.000 0.217 98 G C 1.517 176.448 174.900 0.051 0.000 1.143 98 G CA 0.674 45.778 45.100 0.006 0.000 0.784 98 G HN 0.375 nan 8.290 nan 0.000 0.541 99 A N 0.660 123.547 122.820 0.110 0.000 1.877 99 A HA 0.059 4.380 4.320 0.001 0.000 0.216 99 A C 2.327 179.956 177.584 0.074 0.000 1.186 99 A CA 1.653 53.740 52.037 0.083 0.000 0.620 99 A CB -0.485 18.628 19.000 0.188 0.000 0.822 99 A HN 0.444 nan 8.150 nan 0.000 0.443 100 L N 0.283 121.591 121.223 0.142 0.000 2.012 100 L HA -0.188 4.153 4.340 0.001 0.000 0.210 100 L C 1.688 178.621 176.870 0.105 0.000 1.073 100 L CA 2.686 57.609 54.840 0.139 0.000 0.748 100 L CB -0.839 41.373 42.059 0.256 0.000 0.891 100 L HN 0.348 nan 8.230 nan 0.000 0.431 101 D N -0.887 119.565 120.400 0.086 0.000 2.104 101 D HA -0.180 4.461 4.640 0.001 0.000 0.194 101 D C 2.082 178.422 176.300 0.066 0.000 0.994 101 D CA 2.007 56.048 54.000 0.068 0.000 0.830 101 D CB -0.463 40.359 40.800 0.038 0.000 0.959 101 D HN 0.393 nan 8.370 nan 0.000 0.452 102 T N 0.522 115.100 114.554 0.040 0.000 2.652 102 T HA -0.115 4.235 4.350 0.001 0.000 0.267 102 T C 2.243 176.972 174.700 0.049 0.000 1.039 102 T CA 0.930 63.041 62.100 0.018 0.000 1.153 102 T CB -0.545 68.298 68.868 -0.042 0.000 0.863 102 T HN -0.050 nan 8.240 nan 0.000 0.428 103 V N 1.294 121.236 119.914 0.048 0.000 2.287 103 V HA -0.130 3.991 4.120 0.001 0.000 0.248 103 V C 2.393 178.654 176.094 0.279 0.000 1.053 103 V CA 1.578 63.949 62.300 0.117 0.000 1.027 103 V CB -0.536 31.323 31.823 0.060 0.000 0.646 103 V HN 0.326 nan 8.190 nan 0.000 0.447 104 L N 0.034 121.380 121.223 0.204 0.000 2.044 104 L HA -0.095 4.245 4.340 0.001 0.000 0.205 104 L C 2.076 179.105 176.870 0.266 0.000 1.075 104 L CA 2.021 57.007 54.840 0.243 0.000 0.747 104 L CB -0.918 41.243 42.059 0.169 0.000 0.903 104 L HN 0.299 nan 8.230 nan 0.000 0.435 105 D N -0.361 120.149 120.400 0.183 0.000 2.144 105 D HA -0.158 4.482 4.640 0.001 0.000 0.199 105 D C 2.055 178.451 176.300 0.160 0.000 0.984 105 D CA 1.004 55.090 54.000 0.144 0.000 0.834 105 D CB 0.005 40.858 40.800 0.088 0.000 0.955 105 D HN 0.394 nan 8.370 nan 0.000 0.465 106 E N -0.280 120.048 120.200 0.214 0.000 2.152 106 E HA -0.143 4.208 4.350 0.001 0.000 0.192 106 E C 1.974 178.796 176.600 0.371 0.000 0.983 106 E CA 0.353 56.897 56.400 0.241 0.000 0.818 106 E CB -0.368 29.445 29.700 0.188 0.000 0.758 106 E HN 0.441 nan 8.360 nan 0.000 0.467 107 Y N 1.230 121.752 120.300 0.370 0.000 2.200 107 Y HA -0.090 4.461 4.550 0.000 0.000 0.290 107 Y C 2.127 178.069 175.900 0.069 0.000 1.137 107 Y CA 1.126 59.347 58.100 0.202 0.000 1.163 107 Y CB -0.334 38.233 38.460 0.178 0.000 0.988 107 Y HN -0.077 nan 8.280 nan 0.000 0.518 108 L N -0.413 120.855 121.223 0.076 0.000 2.093 108 L HA -0.191 4.149 4.340 0.001 0.000 0.208 108 L C 2.740 179.583 176.870 -0.045 0.000 1.085 108 L CA 1.104 55.951 54.840 0.011 0.000 0.755 108 L CB -0.897 41.248 42.059 0.144 0.000 0.904 108 L HN 0.322 nan 8.230 nan 0.000 0.435 109 A N -0.280 122.521 122.820 -0.032 0.000 1.902 109 A HA -0.231 4.090 4.320 0.001 0.000 0.217 109 A C 2.300 179.762 177.584 -0.203 0.000 1.181 109 A CA 1.719 53.715 52.037 -0.069 0.000 0.623 109 A CB -0.419 18.563 19.000 -0.031 0.000 0.818 109 A HN 0.336 nan 8.150 nan 0.000 0.443 110 M N -1.016 118.364 119.600 -0.367 0.000 2.132 110 M HA -0.114 4.367 4.480 0.001 0.000 0.263 110 M C 2.159 177.968 176.300 -0.817 0.000 1.065 110 M CA 1.237 56.068 55.300 -0.782 0.000 1.122 110 M CB -0.275 31.465 32.600 -1.434 0.000 1.365 110 M HN 0.217 nan 8.290 nan 0.000 0.411 111 K N 0.464 120.481 120.400 -0.640 0.000 2.074 111 K HA -0.162 4.159 4.320 0.001 0.000 0.209 111 K C 1.966 178.347 176.600 -0.366 0.000 1.048 111 K CA 1.587 57.595 56.287 -0.466 0.000 0.926 111 K CB -0.259 31.813 32.500 -0.715 0.000 0.713 111 K HN 0.443 nan 8.250 nan 0.000 0.444 112 R N -0.710 119.661 120.500 -0.214 0.000 2.119 112 R HA -0.006 4.334 4.340 0.001 0.000 0.222 112 R C 1.925 178.172 176.300 -0.090 0.000 1.088 112 R CA 1.326 57.384 56.100 -0.070 0.000 0.984 112 R CB 0.020 30.348 30.300 0.047 0.000 0.884 112 R HN 0.141 nan 8.270 nan 0.000 0.447 113 T N -0.053 114.417 114.554 -0.141 0.000 3.018 113 T HA 0.239 4.589 4.350 0.001 0.000 0.246 113 T C 0.545 175.169 174.700 -0.128 0.000 1.026 113 T CA 0.090 62.123 62.100 -0.112 0.000 1.081 113 T CB 0.530 69.340 68.868 -0.098 0.000 0.970 113 T HN 0.176 nan 8.240 nan 0.000 0.475 114 A N 3.990 126.679 122.820 -0.217 0.000 2.409 114 A HA 0.520 4.840 4.320 0.001 0.000 0.267 114 A C -2.421 175.141 177.584 -0.036 0.000 1.127 114 A CA -1.509 50.428 52.037 -0.167 0.000 0.795 114 A CB -0.125 18.659 19.000 -0.361 0.000 1.061 114 A HN 0.109 nan 8.150 nan 0.000 0.502 115 P HA 0.150 nan 4.420 nan 0.000 0.263 115 P C 1.034 178.367 177.300 0.055 0.000 1.195 115 P CA 1.598 64.710 63.100 0.019 0.000 0.762 115 P CB 0.692 32.401 31.700 0.015 0.000 0.799 116 G N 2.974 111.792 108.800 0.030 0.000 2.234 116 G HA2 -0.386 3.574 3.960 0.001 0.000 0.260 116 G HA3 -0.386 3.574 3.960 0.001 0.000 0.260 116 G C 0.760 175.657 174.900 -0.004 0.000 0.987 116 G CA 0.230 45.338 45.100 0.013 0.000 0.625 116 G HN 0.475 nan 8.290 nan 0.000 0.532 117 F N 2.125 121.981 119.950 -0.156 0.000 2.269 117 F HA 0.024 4.552 4.527 0.002 0.000 0.301 117 F C 2.717 178.342 175.800 -0.293 0.000 1.082 117 F CA 2.307 60.167 58.000 -0.234 0.000 1.360 117 F CB -0.015 38.826 39.000 -0.265 0.000 1.041 117 F HN 0.341 nan 8.300 nan 0.000 0.512 118 S N -0.492 115.145 115.700 -0.105 0.000 2.402 118 S HA -0.138 4.332 4.470 0.001 0.000 0.229 118 S C 1.821 176.311 174.600 -0.183 0.000 1.021 118 S CA 1.302 59.379 58.200 -0.205 0.000 0.974 118 S CB -0.268 62.815 63.200 -0.195 0.000 0.800 118 S HN 0.302 nan 8.310 nan 0.000 0.484 119 L N 0.748 121.886 121.223 -0.142 0.000 2.425 119 L HA 0.583 4.924 4.340 0.001 0.000 0.215 119 L C 0.311 177.091 176.870 -0.150 0.000 1.065 119 L CA 0.563 55.338 54.840 -0.109 0.000 0.842 119 L CB 0.103 42.139 42.059 -0.037 0.000 1.033 119 L HN 0.655 nan 8.230 nan 0.000 0.474 120 I N -2.853 117.607 120.570 -0.183 0.000 2.468 120 I HA 0.419 4.590 4.170 0.001 0.000 0.285 120 I C -0.108 175.739 176.117 -0.451 0.000 1.039 120 I CA -0.542 60.606 61.300 -0.253 0.000 1.074 120 I CB 1.716 39.620 38.000 -0.160 0.000 1.228 120 I HN 0.090 nan 8.210 nan 0.000 0.436 121 D N 5.651 125.671 120.400 -0.632 0.000 2.733 121 D HA 0.186 4.827 4.640 0.001 0.000 0.262 121 D C 0.816 176.609 176.300 -0.845 0.000 1.497 121 D CA 0.522 53.747 54.000 -1.292 0.000 1.101 121 D CB -0.158 39.705 40.800 -1.561 0.000 1.014 121 D HN 0.519 nan 8.370 nan 0.000 0.319 122 F N 0.207 119.937 119.950 -0.368 0.000 2.678 122 F HA 0.476 5.003 4.527 -0.000 0.000 0.305 122 F C 1.240 176.961 175.800 -0.131 0.000 1.090 122 F CA -0.024 57.855 58.000 -0.201 0.000 1.272 122 F CB 1.119 40.026 39.000 -0.155 0.000 1.060 122 F HN 0.413 nan 8.300 nan 0.000 0.576 138 R N 1.629 122.215 120.500 0.143 0.000 2.083 138 R HA -0.074 4.267 4.340 0.001 0.000 0.237 138 R C 1.888 178.207 176.300 0.031 0.000 1.137 138 R CA 2.240 58.382 56.100 0.069 0.000 0.951 138 R CB -0.183 30.145 30.300 0.045 0.000 0.851 138 R HN 0.071 nan 8.270 nan 0.000 0.434 139 V N 0.750 120.675 119.914 0.018 0.000 2.307 139 V HA -0.198 3.922 4.120 0.001 0.000 0.245 139 V C 2.448 178.567 176.094 0.042 0.000 1.045 139 V CA 1.916 64.198 62.300 -0.029 0.000 1.024 139 V CB -0.836 30.981 31.823 -0.010 0.000 0.651 139 V HN 0.565 nan 8.190 nan 0.000 0.449 140 A N -0.565 122.299 122.820 0.074 0.000 1.902 140 A HA -0.201 4.119 4.320 0.001 0.000 0.217 140 A C 2.226 179.901 177.584 0.152 0.000 1.181 140 A CA 1.629 53.749 52.037 0.137 0.000 0.623 140 A CB -0.459 18.593 19.000 0.086 0.000 0.818 140 A HN 0.484 nan 8.150 nan 0.000 0.443 141 E N -0.487 119.778 120.200 0.108 0.000 2.110 141 E HA -0.194 4.157 4.350 0.001 0.000 0.193 141 E C 2.196 178.825 176.600 0.049 0.000 0.988 141 E CA 1.327 57.770 56.400 0.072 0.000 0.804 141 E CB -0.231 29.513 29.700 0.073 0.000 0.745 141 E HN 0.501 nan 8.360 nan 0.000 0.458 142 R N 0.838 121.369 120.500 0.052 0.000 2.062 142 R HA 0.016 4.357 4.340 0.001 0.000 0.229 142 R C 2.479 178.820 176.300 0.068 0.000 1.128 142 R CA 0.943 57.062 56.100 0.033 0.000 0.960 142 R CB -0.790 29.507 30.300 -0.005 0.000 0.855 142 R HN 0.136 nan 8.270 nan 0.000 0.432 143 L N -0.037 121.265 121.223 0.131 0.000 2.079 143 L HA -0.192 4.148 4.340 0.001 0.000 0.210 143 L C 2.105 179.175 176.870 0.333 0.000 1.081 143 L CA 1.942 56.925 54.840 0.238 0.000 0.752 143 L CB -0.713 41.519 42.059 0.289 0.000 0.896 143 L HN 0.313 nan 8.230 nan 0.000 0.433 144 T N -1.003 113.654 114.554 0.172 0.000 2.708 144 T HA -0.159 4.191 4.350 0.001 0.000 0.266 144 T C 1.779 176.436 174.700 -0.072 0.000 1.037 144 T CA 1.169 63.150 62.100 -0.199 0.000 1.146 144 T CB -0.115 68.559 68.868 -0.324 0.000 0.865 144 T HN 0.301 nan 8.240 nan 0.000 0.435 145 E N 0.846 121.039 120.200 -0.012 0.000 2.051 145 E HA -0.050 4.300 4.350 0.001 0.000 0.192 145 E C 2.238 178.854 176.600 0.028 0.000 0.991 145 E CA 0.733 57.133 56.400 0.000 0.000 0.799 145 E CB -0.558 29.143 29.700 0.003 0.000 0.748 145 E HN 0.292 nan 8.360 nan 0.000 0.449 146 L N 0.286 121.536 121.223 0.045 0.000 2.093 146 L HA -0.086 4.254 4.340 0.001 0.000 0.208 146 L C 2.192 179.106 176.870 0.072 0.000 1.085 146 L CA 1.312 56.172 54.840 0.034 0.000 0.755 146 L CB -0.102 41.958 42.059 0.002 0.000 0.904 146 L HN 0.057 nan 8.230 nan 0.000 0.435 147 L N -2.009 119.305 121.223 0.152 0.000 2.556 147 L HA 0.074 4.414 4.340 0.001 0.000 0.226 147 L C 2.399 179.424 176.870 0.259 0.000 1.089 147 L CA 0.734 55.718 54.840 0.241 0.000 0.864 147 L CB -0.306 41.968 42.059 0.358 0.000 1.067 147 L HN 0.307 nan 8.230 nan 0.000 0.477 148 S N 0.189 115.967 115.700 0.130 0.000 2.368 148 S HA -0.095 4.375 4.470 0.001 0.000 0.224 148 S C 2.029 176.679 174.600 0.083 0.000 1.029 148 S CA 1.101 59.336 58.200 0.059 0.000 0.988 148 S CB -0.819 62.341 63.200 -0.066 0.000 0.838 148 S HN 0.364 nan 8.310 nan 0.000 0.462 149 G N 0.117 108.970 108.800 0.088 0.000 2.402 149 G HA2 -0.158 3.803 3.960 0.001 0.000 0.216 149 G HA3 -0.158 3.803 3.960 0.001 0.000 0.216 149 G C 1.298 176.267 174.900 0.114 0.000 1.162 149 G CA 0.780 45.927 45.100 0.078 0.000 0.777 149 G HN 0.578 nan 8.290 nan 0.000 0.539 150 Y N 1.173 121.497 120.300 0.040 0.000 2.165 150 Y HA -0.040 4.510 4.550 0.001 0.000 0.286 150 Y C 2.294 178.228 175.900 0.057 0.000 1.155 150 Y CA 1.469 59.596 58.100 0.045 0.000 1.164 150 Y CB -0.113 38.378 38.460 0.053 0.000 0.978 150 Y HN 0.105 nan 8.280 nan 0.000 0.513 151 L N -0.425 120.882 121.223 0.141 0.000 2.558 151 L HA 0.214 4.554 4.340 0.001 0.000 0.225 151 L C 1.534 178.421 176.870 0.028 0.000 1.128 151 L CA 0.536 55.420 54.840 0.074 0.000 0.868 151 L CB -0.626 41.572 42.059 0.231 0.000 1.006 151 L HN 0.431 nan 8.230 nan 0.000 0.454 152 G N 1.335 110.145 108.800 0.017 0.000 2.272 152 G HA2 -0.294 3.667 3.960 0.001 0.000 0.280 152 G HA3 -0.294 3.667 3.960 0.001 0.000 0.280 152 G C 0.039 174.951 174.900 0.019 0.000 1.067 152 G CA 0.014 45.118 45.100 0.007 0.000 0.902 152 G HN 0.370 nan 8.290 nan 0.000 0.500 153 R N -0.513 120.004 120.500 0.029 0.000 2.670 153 R HA 0.563 4.903 4.340 0.001 0.000 0.289 153 R C 0.894 177.185 176.300 -0.015 0.000 0.965 153 R CA -1.016 55.093 56.100 0.013 0.000 0.899 153 R CB 1.100 31.421 30.300 0.036 0.000 1.173 153 R HN 0.519 nan 8.270 nan 0.000 0.456 154 R N 2.821 123.305 120.500 -0.027 0.000 2.438 154 R HA 0.242 4.583 4.340 0.001 0.000 0.287 154 R C -2.135 174.122 176.300 -0.071 0.000 1.077 154 R CA -1.490 54.587 56.100 -0.039 0.000 1.034 154 R CB 0.387 30.669 30.300 -0.030 0.000 0.993 154 R HN 0.273 nan 8.270 nan 0.000 0.459 155 P HA 0.029 nan 4.420 nan 0.000 0.226 155 P C -1.167 176.077 177.300 -0.094 0.000 1.783 155 P CA -0.098 62.931 63.100 -0.117 0.000 0.980 155 P CB 0.029 31.672 31.700 -0.095 0.000 1.967 156 D N -0.516 119.832 120.400 -0.086 0.000 2.511 156 D HA 0.075 4.715 4.640 0.001 0.000 0.276 156 D C 0.701 176.964 176.300 -0.061 0.000 1.220 156 D CA -0.480 53.484 54.000 -0.060 0.000 1.077 156 D CB 0.185 40.960 40.800 -0.042 0.000 1.126 156 D HN -0.197 nan 8.370 nan 0.000 0.583 157 D N -0.828 119.551 120.400 -0.035 0.000 2.178 157 D HA -0.111 4.530 4.640 0.001 0.000 0.202 157 D C 1.233 177.523 176.300 -0.018 0.000 0.974 157 D CA 0.926 54.914 54.000 -0.020 0.000 0.841 157 D CB -0.119 40.678 40.800 -0.005 0.000 0.953 157 D HN 0.356 nan 8.370 nan 0.000 0.478 158 D N 0.134 120.520 120.400 -0.023 0.000 2.084 158 D HA -0.112 4.528 4.640 0.001 0.000 0.194 158 D C 2.186 178.473 176.300 -0.021 0.000 0.990 158 D CA 0.341 54.332 54.000 -0.014 0.000 0.826 158 D CB -0.366 40.423 40.800 -0.018 0.000 0.971 158 D HN 0.124 nan 8.370 nan 0.000 0.453 159 L N 1.157 122.340 121.223 -0.067 0.000 2.012 159 L HA -0.146 4.194 4.340 0.001 0.000 0.210 159 L C 2.360 179.118 176.870 -0.188 0.000 1.073 159 L CA 1.583 56.343 54.840 -0.134 0.000 0.748 159 L CB -0.193 41.723 42.059 -0.238 0.000 0.891 159 L HN -0.110 nan 8.230 nan 0.000 0.431 160 R N -1.082 119.321 120.500 -0.163 0.000 2.096 160 R HA -0.218 4.122 4.340 0.001 0.000 0.240 160 R C 2.481 178.794 176.300 0.022 0.000 1.139 160 R CA 1.923 57.966 56.100 -0.094 0.000 0.952 160 R CB -0.488 29.788 30.300 -0.041 0.000 0.854 160 R HN 0.335 nan 8.270 nan 0.000 0.436 161 R N 0.579 121.098 120.500 0.032 0.000 2.081 161 R HA -0.113 4.227 4.340 0.001 0.000 0.235 161 R C 2.161 178.536 176.300 0.126 0.000 1.131 161 R CA 1.354 57.488 56.100 0.057 0.000 0.960 161 R CB -0.159 30.169 30.300 0.046 0.000 0.856 161 R HN 0.069 nan 8.270 nan 0.000 0.436 162 V N 0.725 120.740 119.914 0.167 0.000 2.287 162 V HA -0.264 3.856 4.120 0.001 0.000 0.248 162 V C 2.091 178.396 176.094 0.351 0.000 1.053 162 V CA 1.805 64.263 62.300 0.264 0.000 1.027 162 V CB -0.588 31.322 31.823 0.146 0.000 0.646 162 V HN 0.235 nan 8.190 nan 0.000 0.447 163 F N -0.563 119.407 119.950 0.034 0.000 2.171 163 F HA -0.122 4.405 4.527 -0.000 0.000 0.300 163 F C 2.064 177.869 175.800 0.008 0.000 1.090 163 F CA 1.282 59.298 58.000 0.027 0.000 1.293 163 F CB -0.907 38.101 39.000 0.012 0.000 1.013 163 F HN 0.122 nan 8.300 nan 0.000 0.486 164 L N -0.472 120.855 121.223 0.174 0.000 2.056 164 L HA -0.122 4.218 4.340 0.001 0.000 0.207 164 L C 2.162 179.030 176.870 -0.002 0.000 1.078 164 L CA 1.488 56.338 54.840 0.017 0.000 0.749 164 L CB -0.904 41.101 42.059 -0.091 0.000 0.901 164 L HN -0.046 nan 8.230 nan 0.000 0.433 165 V N 0.027 119.961 119.914 0.034 0.000 2.427 165 V HA -0.219 3.901 4.120 0.001 0.000 0.248 165 V C 2.766 178.835 176.094 -0.042 0.000 1.051 165 V CA 1.482 63.767 62.300 -0.025 0.000 1.048 165 V CB -1.043 30.757 31.823 -0.038 0.000 0.666 165 V HN 0.611 nan 8.190 nan 0.000 0.456 166 A N -0.484 122.361 122.820 0.043 0.000 1.898 166 A HA -0.123 4.197 4.320 0.001 0.000 0.216 166 A C 2.373 179.937 177.584 -0.034 0.000 1.181 166 A CA 1.832 53.880 52.037 0.020 0.000 0.620 166 A CB -0.542 18.474 19.000 0.027 0.000 0.819 166 A HN 0.318 nan 8.150 nan 0.000 0.442 167 V N 0.158 120.051 119.914 -0.036 0.000 2.307 167 V HA -0.190 3.931 4.120 0.001 0.000 0.245 167 V C 2.610 178.665 176.094 -0.065 0.000 1.045 167 V CA 2.081 64.346 62.300 -0.059 0.000 1.024 167 V CB -0.624 31.178 31.823 -0.034 0.000 0.651 167 V HN 0.504 nan 8.190 nan 0.000 0.449 168 E N 0.102 120.268 120.200 -0.056 0.000 2.051 168 E HA -0.167 4.183 4.350 0.001 0.000 0.192 168 E C 2.332 178.901 176.600 -0.052 0.000 0.991 168 E CA 1.870 58.236 56.400 -0.057 0.000 0.799 168 E CB -0.606 29.057 29.700 -0.062 0.000 0.748 168 E HN 0.597 nan 8.360 nan 0.000 0.449 169 T N 1.461 115.978 114.554 -0.061 0.000 2.652 169 T HA -0.177 4.174 4.350 0.001 0.000 0.267 169 T C 1.967 176.653 174.700 -0.024 0.000 1.039 169 T CA 1.862 63.928 62.100 -0.056 0.000 1.153 169 T CB -0.313 68.503 68.868 -0.088 0.000 0.863 169 T HN 0.288 nan 8.240 nan 0.000 0.428 170 A N 1.521 124.327 122.820 -0.023 0.000 1.933 170 A HA -0.150 4.171 4.320 0.001 0.000 0.218 170 A C 2.120 179.721 177.584 0.028 0.000 1.175 170 A CA 2.070 54.111 52.037 0.006 0.000 0.628 170 A CB -0.825 18.165 19.000 -0.017 0.000 0.814 170 A HN 0.535 nan 8.150 nan 0.000 0.444 171 D N -0.706 119.682 120.400 -0.020 0.000 2.084 171 D HA -0.131 4.510 4.640 0.001 0.000 0.194 171 D C 1.918 178.248 176.300 0.049 0.000 0.990 171 D CA 2.183 56.190 54.000 0.011 0.000 0.826 171 D CB -0.489 40.284 40.800 -0.044 0.000 0.971 171 D HN 0.308 nan 8.370 nan 0.000 0.453 172 T N 0.262 114.827 114.554 0.018 0.000 2.720 172 T HA -0.110 4.240 4.350 0.001 0.000 0.268 172 T C 2.020 176.747 174.700 0.044 0.000 1.037 172 T CA 1.108 63.220 62.100 0.021 0.000 1.144 172 T CB -0.312 68.555 68.868 -0.002 0.000 0.864 172 T HN 0.174 nan 8.240 nan 0.000 0.444 173 L N 0.433 121.686 121.223 0.049 0.000 2.156 173 L HA -0.023 4.317 4.340 0.001 0.000 0.208 173 L C 2.574 179.505 176.870 0.103 0.000 1.095 173 L CA 0.632 55.507 54.840 0.059 0.000 0.770 173 L CB -0.474 41.611 42.059 0.043 0.000 0.914 173 L HN 0.155 nan 8.230 nan 0.000 0.439 174 V N -0.583 119.427 119.914 0.160 0.000 2.379 174 V HA -0.241 3.880 4.120 0.001 0.000 0.245 174 V C 2.421 178.688 176.094 0.288 0.000 1.044 174 V CA 1.410 63.868 62.300 0.263 0.000 1.036 174 V CB -0.380 31.666 31.823 0.372 0.000 0.664 174 V HN 0.453 nan 8.190 nan 0.000 0.453 175 Q N -0.598 119.310 119.800 0.181 0.000 2.045 175 Q HA -0.288 4.052 4.340 0.001 0.000 0.206 175 Q C 2.319 178.402 176.000 0.138 0.000 0.991 175 Q CA 2.195 58.079 55.803 0.136 0.000 0.851 175 Q CB -0.456 28.319 28.738 0.062 0.000 0.911 175 Q HN 0.516 nan 8.270 nan 0.000 0.418 176 L N 0.817 122.095 121.223 0.092 0.000 1.997 176 L HA -0.257 4.083 4.340 0.001 0.000 0.216 176 L C 2.221 179.123 176.870 0.054 0.000 1.074 176 L CA 2.393 57.269 54.840 0.060 0.000 0.763 176 L CB -0.876 41.205 42.059 0.036 0.000 0.890 176 L HN 0.188 nan 8.230 nan 0.000 0.434 177 A N -1.258 121.593 122.820 0.052 0.000 1.940 177 A HA -0.236 4.084 4.320 0.001 0.000 0.219 177 A C 2.074 179.567 177.584 -0.152 0.000 1.176 177 A CA 2.162 54.165 52.037 -0.056 0.000 0.631 177 A CB -1.147 17.797 19.000 -0.094 0.000 0.814 177 A HN 0.527 nan 8.150 nan 0.000 0.446 178 F N -1.040 118.908 119.950 -0.004 0.000 2.710 178 F HA 0.125 4.653 4.527 0.000 0.000 0.298 178 F C 2.416 178.210 175.800 -0.011 0.000 1.137 178 F CA 0.623 58.616 58.000 -0.012 0.000 1.444 178 F CB 0.013 39.000 39.000 -0.021 0.000 1.111 178 F HN 0.097 nan 8.300 nan 0.000 0.580 179 R N -0.337 120.243 120.500 0.133 0.000 2.119 179 R HA -0.063 4.278 4.340 0.001 0.000 0.222 179 R C 2.381 178.700 176.300 0.031 0.000 1.088 179 R CA 1.229 57.373 56.100 0.073 0.000 0.984 179 R CB -0.294 30.038 30.300 0.053 0.000 0.884 179 R HN 0.307 nan 8.270 nan 0.000 0.447 180 V N -0.881 119.034 119.914 0.002 0.000 2.649 180 V HA 0.265 4.385 4.120 0.001 0.000 0.248 180 V C 0.382 176.454 176.094 -0.036 0.000 1.054 180 V CA 1.213 63.501 62.300 -0.020 0.000 1.073 180 V CB 0.279 32.089 31.823 -0.023 0.000 0.699 180 V HN 0.166 nan 8.190 nan 0.000 0.463 181 A N -0.105 122.674 122.820 -0.068 0.000 2.520 181 A HA 0.815 5.136 4.320 0.001 0.000 0.298 181 A C -2.284 175.256 177.584 -0.074 0.000 1.051 181 A CA -0.954 51.039 52.037 -0.074 0.000 0.690 181 A CB 1.302 20.239 19.000 -0.105 0.000 1.281 181 A HN 0.131 nan 8.150 nan 0.000 0.402 182 P HA -0.051 nan 4.420 nan 0.000 0.230 182 P C 0.340 177.714 177.300 0.123 0.000 1.158 182 P CA 1.312 64.468 63.100 0.092 0.000 0.769 182 P CB 0.105 31.846 31.700 0.070 0.000 0.807 183 D N -1.168 119.205 120.400 -0.045 0.000 2.349 183 D HA 0.175 4.815 4.640 0.001 0.000 0.214 183 D C 0.752 176.749 176.300 -0.504 0.000 1.063 183 D CA -0.106 53.849 54.000 -0.074 0.000 0.847 183 D CB -0.513 40.254 40.800 -0.055 0.000 0.933 183 D HN 0.111 nan 8.370 nan 0.000 0.513 184 G N 1.317 109.495 108.800 -1.036 0.000 3.405 184 G HA2 -0.184 3.776 3.960 0.001 0.000 0.676 184 G HA3 -0.184 3.776 3.960 0.001 0.000 0.676 184 G C -0.841 173.715 174.900 -0.572 0.000 1.039 184 G CA -0.453 43.772 45.100 -1.458 0.000 0.855 184 G HN 0.341 nan 8.290 nan 0.000 0.443 185 D N 1.175 121.348 120.400 -0.378 0.000 2.472 185 D HA 0.238 4.879 4.640 0.001 0.000 0.248 185 D C 1.539 177.750 176.300 -0.148 0.000 1.174 185 D CA 0.463 54.346 54.000 -0.195 0.000 0.883 185 D CB 0.541 41.265 40.800 -0.126 0.000 1.149 185 D HN 0.518 nan 8.370 nan 0.000 0.488 186 E N 2.585 122.719 120.200 -0.111 0.000 2.150 186 E HA -0.165 4.185 4.350 0.001 0.000 0.193 186 E C 1.463 178.036 176.600 -0.045 0.000 0.985 186 E CA 0.796 57.152 56.400 -0.073 0.000 0.814 186 E CB 0.221 29.887 29.700 -0.057 0.000 0.752 186 E HN 0.511 nan 8.360 nan 0.000 0.466 187 K N 0.417 120.792 120.400 -0.041 0.000 2.097 187 K HA -0.091 4.229 4.320 0.001 0.000 0.205 187 K C 2.068 178.657 176.600 -0.019 0.000 1.050 187 K CA 0.738 57.011 56.287 -0.024 0.000 0.938 187 K CB 0.057 32.544 32.500 -0.021 0.000 0.718 187 K HN 0.090 nan 8.250 nan 0.000 0.442 188 I N 1.531 122.083 120.570 -0.029 0.000 2.179 188 I HA -0.247 3.924 4.170 0.001 0.000 0.242 188 I C 2.288 178.402 176.117 -0.004 0.000 1.088 188 I CA 1.216 62.505 61.300 -0.018 0.000 1.357 188 I CB -0.902 37.082 38.000 -0.026 0.000 1.051 188 I HN 0.097 nan 8.210 nan 0.000 0.409 189 I N 0.671 121.231 120.570 -0.016 0.000 2.163 189 I HA -0.254 3.917 4.170 0.001 0.000 0.243 189 I C 2.584 178.716 176.117 0.025 0.000 1.085 189 I CA 1.452 62.758 61.300 0.010 0.000 1.347 189 I CB -1.275 36.720 38.000 -0.008 0.000 1.044 189 I HN 0.251 nan 8.210 nan 0.000 0.408 190 E N 0.835 121.043 120.200 0.013 0.000 2.077 190 E HA -0.193 4.158 4.350 0.001 0.000 0.193 190 E C 2.071 178.687 176.600 0.028 0.000 0.989 190 E CA 0.955 57.368 56.400 0.021 0.000 0.800 190 E CB -0.059 29.648 29.700 0.011 0.000 0.746 190 E HN 0.353 nan 8.360 nan 0.000 0.452 191 E N 0.370 120.582 120.200 0.020 0.000 2.097 191 E HA -0.176 4.175 4.350 0.001 0.000 0.196 191 E C 1.916 178.535 176.600 0.032 0.000 1.000 191 E CA 1.167 57.581 56.400 0.023 0.000 0.804 191 E CB -0.379 29.329 29.700 0.014 0.000 0.740 191 E HN 0.264 nan 8.360 nan 0.000 0.454 192 A N 1.120 123.962 122.820 0.036 0.000 1.898 192 A HA -0.179 4.141 4.320 0.001 0.000 0.216 192 A C 2.247 179.868 177.584 0.061 0.000 1.181 192 A CA 1.598 53.662 52.037 0.045 0.000 0.620 192 A CB -0.460 18.573 19.000 0.055 0.000 0.819 192 A HN 0.119 nan 8.150 nan 0.000 0.442 193 R N -0.516 120.024 120.500 0.067 0.000 2.073 193 R HA -0.144 4.196 4.340 0.001 0.000 0.234 193 R C 2.088 178.445 176.300 0.094 0.000 1.134 193 R CA 1.580 57.730 56.100 0.084 0.000 0.952 193 R CB -0.211 30.134 30.300 0.074 0.000 0.850 193 R HN 0.511 nan 8.270 nan 0.000 0.433 194 E N 0.838 121.082 120.200 0.074 0.000 2.058 194 E HA -0.250 4.101 4.350 0.001 0.000 0.194 194 E C 2.045 178.696 176.600 0.084 0.000 0.997 194 E CA 1.162 57.608 56.400 0.078 0.000 0.801 194 E CB -0.384 29.349 29.700 0.055 0.000 0.746 194 E HN 0.379 nan 8.360 nan 0.000 0.450 195 L N 0.534 121.797 121.223 0.066 0.000 2.046 195 L HA -0.182 4.158 4.340 0.001 0.000 0.208 195 L C 2.391 179.314 176.870 0.089 0.000 1.077 195 L CA 1.095 55.970 54.840 0.058 0.000 0.747 195 L CB -0.140 41.935 42.059 0.027 0.000 0.896 195 L HN 0.088 nan 8.230 nan 0.000 0.432 196 L N -0.680 120.602 121.223 0.099 0.000 2.109 196 L HA -0.135 4.206 4.340 0.001 0.000 0.207 196 L C 2.788 179.736 176.870 0.130 0.000 1.086 196 L CA 1.025 55.940 54.840 0.124 0.000 0.760 196 L CB -0.450 41.670 42.059 0.102 0.000 0.910 196 L HN 0.180 nan 8.230 nan 0.000 0.437 197 R N 0.049 120.663 120.500 0.191 0.000 2.081 197 R HA -0.145 4.195 4.340 0.001 0.000 0.235 197 R C 2.470 178.881 176.300 0.185 0.000 1.131 197 R CA 1.372 57.661 56.100 0.315 0.000 0.960 197 R CB -0.571 29.932 30.300 0.337 0.000 0.856 197 R HN 0.355 nan 8.270 nan 0.000 0.436 198 A N 0.580 123.484 122.820 0.140 0.000 1.883 198 A HA -0.238 4.082 4.320 0.001 0.000 0.217 198 A C 1.998 179.634 177.584 0.085 0.000 1.186 198 A CA 1.387 53.488 52.037 0.107 0.000 0.624 198 A CB -0.786 18.271 19.000 0.094 0.000 0.822 198 A HN 0.429 nan 8.150 nan 0.000 0.444 199 Y N 0.687 120.950 120.300 -0.062 0.000 2.089 199 Y HA -0.176 4.375 4.550 0.002 0.000 0.282 199 Y C 2.049 177.826 175.900 -0.205 0.000 1.139 199 Y CA 1.844 59.881 58.100 -0.105 0.000 1.123 199 Y CB -0.667 37.739 38.460 -0.090 0.000 0.980 199 Y HN 0.210 nan 8.280 nan 0.000 0.493 200 L N -0.506 120.425 121.223 -0.488 0.000 2.042 200 L HA -0.179 4.161 4.340 0.001 0.000 0.210 200 L C 2.714 178.991 176.870 -0.989 0.000 1.076 200 L CA 1.385 55.681 54.840 -0.908 0.000 0.749 200 L CB -1.401 40.007 42.059 -1.086 0.000 0.893 200 L HN 0.410 nan 8.230 nan 0.000 0.432 201 G N -0.219 108.137 108.800 -0.740 0.000 2.422 201 G HA2 -0.287 3.673 3.960 0.001 0.000 0.218 201 G HA3 -0.287 3.673 3.960 0.001 0.000 0.218 201 G C 1.777 176.592 174.900 -0.141 0.000 1.146 201 G CA 0.750 45.715 45.100 -0.225 0.000 0.769 201 G HN 0.295 nan 8.290 nan 0.000 0.547 202 R N -0.450 119.956 120.500 -0.157 0.000 2.073 202 R HA 0.078 4.419 4.340 0.001 0.000 0.229 202 R C 2.236 178.437 176.300 -0.165 0.000 1.120 202 R CA 1.200 57.238 56.100 -0.103 0.000 0.967 202 R CB -0.214 30.057 30.300 -0.047 0.000 0.862 202 R HN 0.244 nan 8.270 nan 0.000 0.436 203 V N 0.860 120.583 119.914 -0.318 0.000 3.174 203 V HA 0.105 4.226 4.120 0.001 0.000 0.254 203 V C 1.214 177.141 176.094 -0.277 0.000 1.120 203 V CA 0.378 62.481 62.300 -0.328 0.000 1.114 203 V CB 0.167 31.646 31.823 -0.573 0.000 0.756 203 V HN 0.162 nan 8.190 nan 0.000 0.467 204 L N 0.000 121.021 121.223 -0.337 0.000 2.949 204 L HA 0.000 4.340 4.340 0.001 0.000 0.249 204 L CA 0.000 54.693 54.840 -0.246 0.000 0.813 204 L CB 0.000 41.817 42.059 -0.403 0.000 0.961 204 L HN 0.000 nan 8.230 nan 0.000 0.502