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 1qag_1_B DATA FIRST_RESID 31 DATA SEQUENCE DVQKKTFTKW INARFSKSGK PPINDXFTDL KDGRKLLDLL EGLTGTSLPK DATA SEQUENCE ERGSTRVHAL NNVNRVLQVL HQNNVELVNI GGTDIVDGNH KLTLGLLWSI DATA SEQUENCE ILHWQVKDVX KDVXSDLQQT NSEKILLSWV RQTTRPYSQV NVLNFTTSWT DATA SEQUENCE DGLAFNAVLH RHKPDLFSWD KVVKXSPIER LEHAFSKAQT YLGIEKLLDP DATA SEQUENCE EDVAVRLPDK KSIIXYLTSL FEVLPQ 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 31 D HA 0.000 nan 4.640 nan 0.000 0.175 31 D C 0.000 176.259 176.300 -0.069 0.000 2.045 31 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 31 D CB 0.000 40.789 40.800 -0.019 0.000 0.688 32 V N 1.261 121.116 119.914 -0.100 0.000 2.379 32 V HA -0.050 4.070 4.120 0.000 0.000 0.243 32 V C 2.115 178.098 176.094 -0.185 0.000 1.035 32 V CA 1.554 63.789 62.300 -0.108 0.000 1.035 32 V CB -0.356 31.411 31.823 -0.094 0.000 0.673 32 V HN 0.264 nan 8.190 nan 0.000 0.457 33 Q N 0.033 119.648 119.800 -0.308 0.000 2.217 33 Q HA -0.307 4.033 4.340 0.000 0.000 0.209 33 Q C 2.259 177.878 176.000 -0.635 0.000 0.988 33 Q CA 1.857 57.259 55.803 -0.668 0.000 0.878 33 Q CB -0.222 28.022 28.738 -0.823 0.000 0.909 33 Q HN 0.566 nan 8.270 nan 0.000 0.424 34 K N 1.177 121.385 120.400 -0.320 0.000 1.973 34 K HA -0.166 4.154 4.320 0.000 0.000 0.212 34 K C 1.974 178.486 176.600 -0.146 0.000 1.047 34 K CA 1.153 57.292 56.287 -0.246 0.000 0.937 34 K CB 0.048 32.409 32.500 -0.231 0.000 0.721 34 K HN -0.011 nan 8.250 nan 0.000 0.440 35 K N -0.017 120.318 120.400 -0.107 0.000 2.052 35 K HA -0.222 4.099 4.320 0.000 0.000 0.215 35 K C 2.301 178.919 176.600 0.029 0.000 1.053 35 K CA 2.505 58.768 56.287 -0.040 0.000 0.934 35 K CB -0.569 31.913 32.500 -0.030 0.000 0.717 35 K HN 0.542 nan 8.250 nan 0.000 0.450 36 T N -0.693 113.887 114.554 0.043 0.000 2.737 36 T HA -0.133 4.218 4.350 0.000 0.000 0.265 36 T C 1.897 176.809 174.700 0.354 0.000 1.038 36 T CA 1.044 63.248 62.100 0.172 0.000 1.144 36 T CB -0.396 68.576 68.868 0.173 0.000 0.866 36 T HN -0.019 nan 8.240 nan 0.000 0.434 37 F N 2.366 122.344 119.950 0.047 0.000 2.216 37 F HA 0.044 4.572 4.527 0.000 0.000 0.300 37 F C 2.896 178.749 175.800 0.089 0.000 1.085 37 F CA 0.644 58.677 58.000 0.056 0.000 1.326 37 F CB -1.659 37.346 39.000 0.009 0.000 1.027 37 F HN 0.240 nan 8.300 nan 0.000 0.497 38 T N -0.203 114.482 114.554 0.219 0.000 2.737 38 T HA -0.167 4.184 4.350 0.000 0.000 0.265 38 T C 2.068 176.846 174.700 0.130 0.000 1.038 38 T CA 1.318 63.485 62.100 0.112 0.000 1.144 38 T CB -0.113 68.767 68.868 0.019 0.000 0.866 38 T HN 0.176 nan 8.240 nan 0.000 0.434 39 K N -0.123 120.365 120.400 0.146 0.000 2.002 39 K HA -0.143 4.177 4.320 0.000 0.000 0.209 39 K C 2.049 178.740 176.600 0.152 0.000 1.048 39 K CA 1.607 57.968 56.287 0.124 0.000 0.930 39 K CB -0.312 32.261 32.500 0.122 0.000 0.714 39 K HN 0.420 nan 8.250 nan 0.000 0.438 40 W N 1.760 123.066 121.300 0.011 0.000 2.317 40 W HA -0.255 4.405 4.660 0.000 0.000 0.318 40 W C 1.908 178.346 176.519 -0.134 0.000 1.227 40 W CA 1.555 58.876 57.345 -0.040 0.000 1.269 40 W CB -0.289 29.154 29.460 -0.029 0.000 1.155 40 W HN 0.055 nan 8.180 nan 0.000 0.484 41 I N 1.027 121.803 120.570 0.343 0.000 2.226 41 I HA -0.374 3.796 4.170 0.000 0.000 0.245 41 I C 2.084 177.931 176.117 -0.450 0.000 1.100 41 I CA 1.865 63.114 61.300 -0.086 0.000 1.374 41 I CB -0.562 37.422 38.000 -0.028 0.000 1.057 41 I HN 0.023 nan 8.210 nan 0.000 0.413 42 N N 1.112 119.725 118.700 -0.146 0.000 2.223 42 N HA -0.134 4.606 4.740 0.000 0.000 0.185 42 N C 1.756 177.223 175.510 -0.073 0.000 1.016 42 N CA 1.388 54.425 53.050 -0.022 0.000 0.863 42 N CB -0.316 38.206 38.487 0.059 0.000 0.983 42 N HN 0.505 nan 8.380 nan 0.000 0.429 43 A N 1.395 124.114 122.820 -0.168 0.000 1.845 43 A HA -0.109 4.211 4.320 0.000 0.000 0.215 43 A C 2.213 179.630 177.584 -0.278 0.000 1.195 43 A CA 1.139 53.056 52.037 -0.200 0.000 0.616 43 A CB -0.425 18.419 19.000 -0.261 0.000 0.832 43 A HN 0.048 nan 8.150 nan 0.000 0.443 44 R N -0.892 119.292 120.500 -0.526 0.000 2.140 44 R HA -0.166 4.174 4.340 0.000 0.000 0.250 44 R C 1.759 177.920 176.300 -0.232 0.000 1.150 44 R CA 1.521 57.295 56.100 -0.544 0.000 0.966 44 R CB -1.332 28.446 30.300 -0.871 0.000 0.869 44 R HN 0.576 nan 8.270 nan 0.000 0.445 45 F N 0.485 120.327 119.950 -0.180 0.000 2.039 45 F HA -0.165 4.362 4.527 0.000 0.000 0.294 45 F C 2.705 178.447 175.800 -0.097 0.000 1.130 45 F CA 1.475 59.406 58.000 -0.115 0.000 1.189 45 F CB -1.535 37.418 39.000 -0.077 0.000 0.983 45 F HN 0.148 nan 8.300 nan 0.000 0.471 46 S N 0.287 116.062 115.700 0.126 0.000 2.374 46 S HA -0.266 4.204 4.470 0.000 0.000 0.227 46 S C 1.845 176.447 174.600 0.003 0.000 1.037 46 S CA 1.437 59.662 58.200 0.042 0.000 1.024 46 S CB -0.873 62.337 63.200 0.017 0.000 0.861 46 S HN 0.399 nan 8.310 nan 0.000 0.456 47 K N 1.495 121.877 120.400 -0.029 0.000 2.585 47 K HA 0.033 4.353 4.320 0.000 0.000 0.194 47 K C 0.527 177.106 176.600 -0.035 0.000 1.037 47 K CA 0.967 57.225 56.287 -0.049 0.000 0.964 47 K CB -0.245 32.198 32.500 -0.095 0.000 0.787 47 K HN 0.688 nan 8.250 nan 0.000 0.488 48 S N -1.824 113.870 115.700 -0.010 0.000 3.025 48 S HA 0.258 4.728 4.470 0.000 0.000 0.251 48 S C 0.777 175.374 174.600 -0.005 0.000 0.954 48 S CA -0.205 57.991 58.200 -0.007 0.000 1.092 48 S CB 0.918 64.118 63.200 -0.000 0.000 1.079 48 S HN 0.314 nan 8.310 nan 0.000 0.543 49 G N 1.592 110.387 108.800 -0.009 0.000 2.175 49 G HA2 -0.319 3.641 3.960 0.000 0.000 0.265 49 G HA3 -0.319 3.641 3.960 0.000 0.000 0.265 49 G C -0.145 174.731 174.900 -0.041 0.000 0.979 49 G CA 0.574 45.660 45.100 -0.022 0.000 0.663 49 G HN 0.614 nan 8.290 nan 0.000 0.533 50 K N 1.041 121.417 120.400 -0.040 0.000 2.159 50 K HA 0.522 4.842 4.320 0.000 0.000 0.266 50 K C -2.408 174.103 176.600 -0.147 0.000 0.975 50 K CA -2.154 54.051 56.287 -0.137 0.000 0.865 50 K CB 1.598 33.968 32.500 -0.216 0.000 1.087 50 K HN -0.006 nan 8.250 nan 0.000 0.446 51 P HA 0.025 nan 4.420 nan 0.000 0.269 51 P C -2.437 174.789 177.300 -0.123 0.000 1.217 51 P CA -0.863 62.158 63.100 -0.131 0.000 0.783 51 P CB -0.066 31.556 31.700 -0.130 0.000 0.898 52 P HA 0.357 nan 4.420 nan 0.000 0.281 52 P C -0.619 176.735 177.300 0.090 0.000 1.281 52 P CA -0.409 62.770 63.100 0.133 0.000 0.811 52 P CB 0.695 32.456 31.700 0.103 0.000 1.154 53 I N -3.052 117.610 120.570 0.152 0.000 2.750 53 I HA 0.489 4.659 4.170 0.000 0.000 0.308 53 I C 0.703 176.858 176.117 0.063 0.000 1.016 53 I CA -0.789 60.572 61.300 0.101 0.000 1.098 53 I CB 1.806 39.895 38.000 0.147 0.000 1.279 53 I HN 0.156 nan 8.210 nan 0.000 0.454 54 N N 0.920 119.643 118.700 0.038 0.000 2.335 54 N HA 0.012 4.753 4.740 0.000 0.000 0.197 54 N C 0.223 175.733 175.510 0.001 0.000 1.045 54 N CA 0.385 53.447 53.050 0.020 0.000 0.928 54 N CB 0.316 38.814 38.487 0.019 0.000 1.118 54 N HN 0.785 nan 8.380 nan 0.000 0.471 58 T N -2.098 112.583 114.554 0.212 0.000 3.579 58 T HA 0.020 4.371 4.350 0.000 0.000 0.182 58 T C 0.839 175.606 174.700 0.113 0.000 0.819 58 T CA 0.367 62.557 62.100 0.150 0.000 0.959 58 T CB 0.030 68.969 68.868 0.118 0.000 1.037 58 T HN -0.141 nan 8.240 nan 0.000 0.303 59 D N 1.956 122.409 120.400 0.089 0.000 2.315 59 D HA -0.015 4.625 4.640 0.000 0.000 0.211 59 D C 1.664 178.019 176.300 0.092 0.000 0.977 59 D CA 0.711 54.756 54.000 0.076 0.000 0.894 59 D CB -0.120 40.720 40.800 0.067 0.000 0.910 59 D HN 0.288 nan 8.370 nan 0.000 0.490 60 L N -0.114 121.177 121.223 0.114 0.000 2.375 60 L HA 0.030 4.370 4.340 0.000 0.000 0.215 60 L C 2.096 179.034 176.870 0.114 0.000 1.108 60 L CA 0.416 55.330 54.840 0.125 0.000 0.830 60 L CB -0.025 42.120 42.059 0.144 0.000 0.959 60 L HN -0.001 nan 8.230 nan 0.000 0.457 61 K N 0.873 121.341 120.400 0.114 0.000 2.001 61 K HA -0.235 4.085 4.320 0.000 0.000 0.214 61 K C 1.421 178.068 176.600 0.077 0.000 1.050 61 K CA 2.095 58.441 56.287 0.098 0.000 0.934 61 K CB -0.361 32.196 32.500 0.096 0.000 0.718 61 K HN 0.379 nan 8.250 nan 0.000 0.443 62 D N -0.658 119.783 120.400 0.068 0.000 2.411 62 D HA -0.088 4.552 4.640 0.000 0.000 0.226 62 D C 1.155 177.490 176.300 0.057 0.000 0.988 62 D CA 1.147 55.183 54.000 0.060 0.000 0.938 62 D CB -0.382 40.449 40.800 0.052 0.000 0.883 62 D HN 0.475 nan 8.370 nan 0.000 0.525 63 G N 0.571 109.407 108.800 0.061 0.000 2.328 63 G HA2 -0.496 3.464 3.960 0.000 0.000 0.256 63 G HA3 -0.496 3.464 3.960 0.000 0.000 0.256 63 G C 1.349 176.276 174.900 0.045 0.000 1.014 63 G CA 0.515 45.647 45.100 0.054 0.000 0.620 63 G HN 0.470 nan 8.290 nan 0.000 0.530 64 R N 0.190 120.712 120.500 0.036 0.000 2.113 64 R HA -0.098 4.242 4.340 0.000 0.000 0.231 64 R C 2.565 178.878 176.300 0.022 0.000 1.129 64 R CA 1.757 57.866 56.100 0.015 0.000 0.915 64 R CB -0.400 29.898 30.300 -0.003 0.000 0.837 64 R HN 0.252 nan 8.270 nan 0.000 0.430 65 K N 1.056 121.479 120.400 0.038 0.000 2.034 65 K HA -0.164 4.156 4.320 0.000 0.000 0.214 65 K C 2.184 178.901 176.600 0.195 0.000 1.051 65 K CA 1.474 57.817 56.287 0.092 0.000 0.931 65 K CB -0.722 31.870 32.500 0.154 0.000 0.715 65 K HN 0.196 nan 8.250 nan 0.000 0.446 66 L N 0.566 121.874 121.223 0.142 0.000 2.187 66 L HA -0.153 4.187 4.340 0.000 0.000 0.213 66 L C 2.359 179.263 176.870 0.056 0.000 1.100 66 L CA 0.698 55.600 54.840 0.104 0.000 0.765 66 L CB -0.252 41.847 42.059 0.068 0.000 0.904 66 L HN 0.121 nan 8.230 nan 0.000 0.437 67 L N -0.921 120.328 121.223 0.044 0.000 2.072 67 L HA -0.191 4.149 4.340 0.000 0.000 0.205 67 L C 2.165 179.043 176.870 0.013 0.000 1.079 67 L CA 0.953 55.800 54.840 0.012 0.000 0.752 67 L CB -0.471 41.592 42.059 0.007 0.000 0.906 67 L HN 0.295 nan 8.230 nan 0.000 0.436 68 D N 0.072 120.498 120.400 0.043 0.000 2.077 68 D HA -0.217 4.423 4.640 0.000 0.000 0.193 68 D C 2.021 178.390 176.300 0.115 0.000 0.989 68 D CA 1.063 55.096 54.000 0.054 0.000 0.831 68 D CB -0.476 40.329 40.800 0.009 0.000 0.979 68 D HN 0.072 nan 8.370 nan 0.000 0.449 69 L N 0.684 122.062 121.223 0.259 0.000 2.058 69 L HA -0.260 4.080 4.340 0.000 0.000 0.226 69 L C 2.283 179.089 176.870 -0.107 0.000 1.089 69 L CA 1.694 56.594 54.840 0.100 0.000 0.799 69 L CB -0.577 41.495 42.059 0.020 0.000 0.900 69 L HN 0.063 nan 8.230 nan 0.000 0.442 70 L N -1.222 119.917 121.223 -0.141 0.000 2.093 70 L HA -0.171 4.169 4.340 0.000 0.000 0.208 70 L C 2.492 179.238 176.870 -0.208 0.000 1.085 70 L CA 1.307 55.978 54.840 -0.281 0.000 0.755 70 L CB -0.505 41.426 42.059 -0.213 0.000 0.904 70 L HN 0.368 nan 8.230 nan 0.000 0.435 71 E N -0.034 120.106 120.200 -0.099 0.000 2.007 71 E HA -0.203 4.147 4.350 0.000 0.000 0.194 71 E C 2.182 178.740 176.600 -0.070 0.000 0.999 71 E CA 1.207 57.570 56.400 -0.062 0.000 0.811 71 E CB -0.350 29.331 29.700 -0.031 0.000 0.762 71 E HN 0.493 nan 8.360 nan 0.000 0.450 72 G N 1.055 109.820 108.800 -0.058 0.000 2.476 72 G HA2 -0.281 3.679 3.960 0.000 0.000 0.218 72 G HA3 -0.281 3.679 3.960 0.000 0.000 0.218 72 G C 1.559 176.396 174.900 -0.105 0.000 1.164 72 G CA 0.797 45.862 45.100 -0.058 0.000 0.768 72 G HN 0.155 nan 8.290 nan 0.000 0.560 73 L N 0.889 121.990 121.223 -0.204 0.000 2.191 73 L HA -0.049 4.291 4.340 0.000 0.000 0.212 73 L C 2.939 179.686 176.870 -0.206 0.000 1.103 73 L CA 1.776 56.422 54.840 -0.324 0.000 0.769 73 L CB -0.109 41.510 42.059 -0.733 0.000 0.908 73 L HN 0.495 nan 8.230 nan 0.000 0.438 74 T N -5.539 108.940 114.554 -0.125 0.000 2.985 74 T HA 0.266 4.616 4.350 0.000 0.000 0.254 74 T C 1.310 176.039 174.700 0.049 0.000 1.021 74 T CA 0.298 62.430 62.100 0.052 0.000 0.957 74 T CB 0.677 69.590 68.868 0.076 0.000 1.047 74 T HN 0.301 nan 8.240 nan 0.000 0.511 75 G N 1.679 110.483 108.800 0.006 0.000 2.273 75 G HA2 -0.200 3.760 3.960 0.000 0.000 0.280 75 G HA3 -0.200 3.760 3.960 0.000 0.000 0.280 75 G C -0.002 174.907 174.900 0.016 0.000 1.047 75 G CA 0.412 45.519 45.100 0.011 0.000 0.869 75 G HN 0.773 nan 8.290 nan 0.000 0.502 76 T N -0.779 113.781 114.554 0.010 0.000 2.930 76 T HA 0.679 5.030 4.350 0.000 0.000 0.290 76 T C -0.049 174.651 174.700 0.002 0.000 1.052 76 T CA -0.120 61.988 62.100 0.014 0.000 1.017 76 T CB 2.071 70.954 68.868 0.026 0.000 1.137 76 T HN 0.298 nan 8.240 nan 0.000 0.511 77 S N 1.149 116.851 115.700 0.004 0.000 2.442 77 S HA 0.655 5.125 4.470 0.000 0.000 0.297 77 S C -0.854 173.746 174.600 -0.000 0.000 1.131 77 S CA -0.724 57.475 58.200 -0.002 0.000 1.092 77 S CB -0.210 62.989 63.200 -0.002 0.000 0.998 77 S HN 0.419 nan 8.310 nan 0.000 0.478 78 L N 5.766 126.986 121.223 -0.005 0.000 2.341 78 L HA 0.485 4.825 4.340 0.000 0.000 0.278 78 L C -2.237 174.631 176.870 -0.004 0.000 1.005 78 L CA -2.337 52.501 54.840 -0.003 0.000 0.818 78 L CB 1.695 43.750 42.059 -0.006 0.000 1.259 78 L HN 0.440 nan 8.230 nan 0.000 0.418 79 P HA 0.095 nan 4.420 nan 0.000 0.264 79 P C -1.049 176.250 177.300 -0.002 0.000 1.193 79 P CA -0.092 63.008 63.100 -0.001 0.000 0.763 79 P CB 0.536 32.240 31.700 0.006 0.000 0.810 80 K N 2.197 122.591 120.400 -0.010 0.000 2.426 80 K HA 0.259 4.579 4.320 0.000 0.000 0.254 80 K C -0.692 175.892 176.600 -0.026 0.000 0.936 80 K CA -0.491 55.788 56.287 -0.013 0.000 0.801 80 K CB 1.233 33.720 32.500 -0.021 0.000 1.139 80 K HN 0.319 nan 8.250 nan 0.000 0.424 81 E N 3.874 124.061 120.200 -0.021 0.000 2.194 81 E HA 0.086 4.436 4.350 0.000 0.000 0.284 81 E C 0.597 177.112 176.600 -0.141 0.000 1.035 81 E CA -0.374 55.980 56.400 -0.077 0.000 0.836 81 E CB 1.101 30.806 29.700 0.008 0.000 1.070 81 E HN 0.573 nan 8.360 nan 0.000 0.401 82 R N 2.621 123.003 120.500 -0.197 0.000 2.236 82 R HA 0.028 4.369 4.340 0.000 0.000 0.208 82 R C 0.695 176.871 176.300 -0.207 0.000 1.036 82 R CA 0.294 56.294 56.100 -0.167 0.000 1.001 82 R CB -0.092 30.136 30.300 -0.121 0.000 0.896 82 R HN 0.349 nan 8.270 nan 0.000 0.464 83 G N 1.286 109.815 108.800 -0.451 0.000 2.441 83 G HA2 0.125 4.085 3.960 0.000 0.000 0.243 83 G HA3 0.125 4.085 3.960 0.000 0.000 0.243 83 G C -0.184 174.727 174.900 0.018 0.000 1.281 83 G CA -0.382 44.547 45.100 -0.286 0.000 0.854 83 G HN 0.342 nan 8.290 nan 0.000 0.560 84 S N 0.025 115.769 115.700 0.074 0.000 3.208 84 S HA 0.467 4.937 4.470 0.000 0.000 0.195 84 S C 0.220 174.884 174.600 0.108 0.000 1.394 84 S CA -0.336 57.914 58.200 0.083 0.000 1.127 84 S CB -0.013 63.211 63.200 0.040 0.000 1.282 84 S HN 0.974 nan 8.310 nan 0.000 0.513 85 T N -1.936 112.719 114.554 0.169 0.000 2.952 85 T HA 0.530 4.880 4.350 0.000 0.000 0.305 85 T C 0.567 175.287 174.700 0.034 0.000 1.064 85 T CA -1.067 61.086 62.100 0.089 0.000 1.008 85 T CB 1.964 70.877 68.868 0.075 0.000 1.078 85 T HN 0.173 nan 8.240 nan 0.000 0.459 86 R N 1.365 121.871 120.500 0.009 0.000 2.270 86 R HA -0.259 4.081 4.340 0.000 0.000 0.260 86 R C 1.989 178.260 176.300 -0.049 0.000 1.127 86 R CA 2.770 58.865 56.100 -0.008 0.000 0.969 86 R CB -1.467 28.826 30.300 -0.013 0.000 0.918 86 R HN 0.727 nan 8.270 nan 0.000 0.455 87 V N -0.327 119.505 119.914 -0.137 0.000 2.231 87 V HA -0.362 3.758 4.120 0.000 0.000 0.250 87 V C 2.281 178.251 176.094 -0.207 0.000 1.058 87 V CA 2.388 64.552 62.300 -0.227 0.000 1.022 87 V CB -1.111 30.468 31.823 -0.407 0.000 0.640 87 V HN 0.474 nan 8.190 nan 0.000 0.445 88 H N 0.636 119.713 119.070 0.012 0.000 2.352 88 H HA -0.062 4.494 4.556 0.000 0.000 0.299 88 H C 2.458 177.794 175.328 0.014 0.000 1.097 88 H CA 1.815 57.869 56.048 0.011 0.000 1.311 88 H CB -0.728 29.039 29.762 0.009 0.000 1.377 88 H HN 0.504 nan 8.280 nan 0.000 0.504 89 A N 1.425 124.313 122.820 0.113 0.000 1.865 89 A HA -0.152 4.168 4.320 0.000 0.000 0.217 89 A C 2.761 180.377 177.584 0.054 0.000 1.191 89 A CA 1.507 53.589 52.037 0.076 0.000 0.623 89 A CB -1.025 18.010 19.000 0.058 0.000 0.826 89 A HN 0.286 nan 8.150 nan 0.000 0.444 90 L N -0.253 120.988 121.223 0.031 0.000 2.042 90 L HA -0.237 4.103 4.340 0.000 0.000 0.210 90 L C 2.492 179.379 176.870 0.029 0.000 1.076 90 L CA 1.375 56.229 54.840 0.023 0.000 0.749 90 L CB -0.747 41.314 42.059 0.003 0.000 0.893 90 L HN 0.416 nan 8.230 nan 0.000 0.432 91 N N 0.161 118.882 118.700 0.034 0.000 2.043 91 N HA -0.181 4.560 4.740 0.000 0.000 0.193 91 N C 1.645 177.186 175.510 0.051 0.000 1.037 91 N CA 1.450 54.529 53.050 0.048 0.000 0.851 91 N CB -0.443 38.094 38.487 0.083 0.000 1.027 91 N HN 0.378 nan 8.380 nan 0.000 0.422 92 N N 1.004 119.741 118.700 0.061 0.000 2.039 92 N HA -0.096 4.644 4.740 0.000 0.000 0.193 92 N C 1.926 177.456 175.510 0.033 0.000 1.044 92 N CA 0.709 53.787 53.050 0.046 0.000 0.847 92 N CB -0.748 37.769 38.487 0.050 0.000 1.030 92 N HN 0.006 nan 8.380 nan 0.000 0.422 93 V N 2.292 122.228 119.914 0.037 0.000 2.688 93 V HA -0.179 3.942 4.120 0.000 0.000 0.256 93 V C 1.802 177.907 176.094 0.018 0.000 1.084 93 V CA 1.244 63.563 62.300 0.031 0.000 1.103 93 V CB -0.488 31.359 31.823 0.040 0.000 0.688 93 V HN 0.317 nan 8.190 nan 0.000 0.480 94 N N -0.031 118.682 118.700 0.022 0.000 2.250 94 N HA -0.082 4.658 4.740 0.000 0.000 0.181 94 N C 1.986 177.498 175.510 0.003 0.000 1.017 94 N CA 0.970 54.031 53.050 0.018 0.000 0.866 94 N CB -0.259 38.246 38.487 0.029 0.000 0.985 94 N HN 0.429 nan 8.380 nan 0.000 0.429 95 R N 0.891 121.396 120.500 0.009 0.000 2.073 95 R HA -0.053 4.287 4.340 0.000 0.000 0.234 95 R C 2.022 178.309 176.300 -0.022 0.000 1.134 95 R CA 0.954 57.055 56.100 0.002 0.000 0.952 95 R CB -0.275 30.031 30.300 0.011 0.000 0.850 95 R HN -0.066 nan 8.270 nan 0.000 0.433 96 V N 1.436 121.336 119.914 -0.022 0.000 2.220 96 V HA -0.340 3.780 4.120 0.000 0.000 0.250 96 V C 2.350 178.387 176.094 -0.096 0.000 1.056 96 V CA 2.243 64.519 62.300 -0.040 0.000 1.016 96 V CB -0.554 31.258 31.823 -0.018 0.000 0.639 96 V HN 0.354 nan 8.190 nan 0.000 0.446 97 L N -0.783 120.364 121.223 -0.127 0.000 2.081 97 L HA -0.284 4.056 4.340 0.000 0.000 0.212 97 L C 2.612 179.166 176.870 -0.528 0.000 1.080 97 L CA 1.857 56.510 54.840 -0.312 0.000 0.754 97 L CB -0.680 41.273 42.059 -0.177 0.000 0.893 97 L HN 0.362 nan 8.230 nan 0.000 0.433 98 Q N -0.032 119.645 119.800 -0.205 0.000 2.014 98 Q HA -0.197 4.143 4.340 0.000 0.000 0.207 98 Q C 2.204 178.162 176.000 -0.070 0.000 0.993 98 Q CA 2.387 58.146 55.803 -0.074 0.000 0.850 98 Q CB -0.412 28.329 28.738 0.005 0.000 0.916 98 Q HN 0.313 nan 8.270 nan 0.000 0.417 99 V N 0.646 120.530 119.914 -0.050 0.000 2.231 99 V HA -0.338 3.782 4.120 0.000 0.000 0.248 99 V C 2.339 178.448 176.094 0.025 0.000 1.054 99 V CA 2.172 64.479 62.300 0.010 0.000 1.015 99 V CB -0.958 30.877 31.823 0.020 0.000 0.638 99 V HN 0.413 nan 8.190 nan 0.000 0.444 100 L N -0.664 120.539 121.223 -0.033 0.000 2.010 100 L HA -0.290 4.051 4.340 0.000 0.000 0.219 100 L C 2.712 179.583 176.870 0.002 0.000 1.077 100 L CA 2.096 56.935 54.840 -0.002 0.000 0.773 100 L CB -1.264 40.748 42.059 -0.078 0.000 0.892 100 L HN 0.425 nan 8.230 nan 0.000 0.436 101 H N -0.270 118.804 119.070 0.007 0.000 2.353 101 H HA -0.220 4.336 4.556 0.000 0.000 0.298 101 H C 2.369 177.687 175.328 -0.015 0.000 1.103 101 H CA 1.571 57.612 56.048 -0.011 0.000 1.293 101 H CB -0.485 29.279 29.762 0.004 0.000 1.372 101 H HN 0.419 nan 8.280 nan 0.000 0.501 102 Q N 0.175 120.048 119.800 0.122 0.000 2.181 102 Q HA -0.087 4.254 4.340 0.000 0.000 0.205 102 Q C 1.289 177.313 176.000 0.040 0.000 0.980 102 Q CA 1.024 56.873 55.803 0.076 0.000 0.862 102 Q CB 0.117 28.898 28.738 0.072 0.000 0.905 102 Q HN 0.384 nan 8.270 nan 0.000 0.429 103 N N 0.600 119.306 118.700 0.011 0.000 2.370 103 N HA 0.009 4.749 4.740 0.000 0.000 0.198 103 N C -0.588 174.795 175.510 -0.212 0.000 1.156 103 N CA 0.182 53.175 53.050 -0.094 0.000 0.839 103 N CB 0.268 38.658 38.487 -0.161 0.000 0.989 103 N HN 0.271 nan 8.380 nan 0.000 0.468 104 N N -0.023 118.620 118.700 -0.096 0.000 2.754 104 N HA -0.144 4.597 4.740 0.000 0.000 0.248 104 N C -1.077 174.349 175.510 -0.141 0.000 1.093 104 N CA 0.345 53.346 53.050 -0.081 0.000 0.699 104 N CB -1.054 37.403 38.487 -0.050 0.000 1.016 104 N HN -0.039 nan 8.380 nan 0.000 0.552 105 V N 1.359 121.187 119.914 -0.144 0.000 2.266 105 V HA 0.178 4.298 4.120 0.000 0.000 0.266 105 V C -0.003 176.142 176.094 0.085 0.000 1.036 105 V CA -0.564 61.660 62.300 -0.127 0.000 0.828 105 V CB 1.214 32.876 31.823 -0.268 0.000 1.081 105 V HN 0.148 nan 8.190 nan 0.000 0.449 106 E N 4.054 124.312 120.200 0.097 0.000 2.277 106 E HA 0.637 4.987 4.350 0.000 0.000 0.274 106 E C -0.769 175.910 176.600 0.131 0.000 1.022 106 E CA -0.694 55.797 56.400 0.151 0.000 0.853 106 E CB 1.236 30.925 29.700 -0.018 0.000 1.086 106 E HN 0.168 nan 8.360 nan 0.000 0.397 107 L N 2.751 124.086 121.223 0.187 0.000 2.325 107 L HA 0.268 4.608 4.340 0.000 0.000 0.278 107 L C 1.210 178.135 176.870 0.091 0.000 1.023 107 L CA -0.891 54.030 54.840 0.135 0.000 0.811 107 L CB 1.292 43.443 42.059 0.153 0.000 1.249 107 L HN 0.721 nan 8.230 nan 0.000 0.431 108 V N 2.363 122.322 119.914 0.076 0.000 2.270 108 V HA -0.144 3.976 4.120 0.000 0.000 0.196 108 V C 0.980 177.104 176.094 0.050 0.000 0.926 108 V CA 0.931 63.263 62.300 0.054 0.000 1.068 108 V CB -0.652 31.203 31.823 0.054 0.000 0.681 108 V HN 0.914 nan 8.190 nan 0.000 0.475 109 N N 0.768 119.497 118.700 0.048 0.000 3.331 109 N HA 0.407 5.147 4.740 0.000 0.000 0.303 109 N C -0.739 174.802 175.510 0.051 0.000 1.326 109 N CA -0.077 52.998 53.050 0.041 0.000 1.207 109 N CB -0.780 37.725 38.487 0.030 0.000 1.477 109 N HN 0.610 nan 8.380 nan 0.000 0.541 110 I N -0.069 120.541 120.570 0.066 0.000 2.647 110 I HA 0.648 4.818 4.170 0.000 0.000 0.295 110 I C 0.381 176.544 176.117 0.077 0.000 1.078 110 I CA -1.083 60.261 61.300 0.073 0.000 1.048 110 I CB 2.302 40.354 38.000 0.088 0.000 1.239 110 I HN 0.237 nan 8.210 nan 0.000 0.421 111 G N 2.135 110.974 108.800 0.064 0.000 2.677 111 G HA2 0.474 4.434 3.960 0.000 0.000 0.291 111 G HA3 0.474 4.434 3.960 0.000 0.000 0.291 111 G C 0.460 175.391 174.900 0.050 0.000 1.435 111 G CA -0.057 45.080 45.100 0.062 0.000 0.826 111 G HN 0.796 nan 8.290 nan 0.000 0.491 112 G N 0.473 109.300 108.800 0.046 0.000 2.833 112 G HA2 -0.363 3.597 3.960 0.000 0.000 0.226 112 G HA3 -0.363 3.597 3.960 0.000 0.000 0.226 112 G C 2.028 176.950 174.900 0.038 0.000 1.228 112 G CA 3.444 48.568 45.100 0.039 0.000 0.779 112 G HN 1.564 nan 8.290 nan 0.000 0.651 113 T N -0.001 114.571 114.554 0.030 0.000 2.680 113 T HA -0.237 4.113 4.350 0.000 0.000 0.268 113 T C 1.791 176.508 174.700 0.028 0.000 1.033 113 T CA 1.949 64.064 62.100 0.025 0.000 1.152 113 T CB -0.609 68.269 68.868 0.016 0.000 0.859 113 T HN 0.353 nan 8.240 nan 0.000 0.452 114 D N 1.421 121.840 120.400 0.031 0.000 2.127 114 D HA -0.100 4.540 4.640 0.000 0.000 0.190 114 D C 2.201 178.529 176.300 0.047 0.000 1.000 114 D CA 1.248 55.267 54.000 0.032 0.000 0.839 114 D CB -0.256 40.568 40.800 0.040 0.000 0.955 114 D HN 0.326 nan 8.370 nan 0.000 0.446 115 I N 0.944 121.551 120.570 0.063 0.000 2.233 115 I HA -0.154 4.016 4.170 0.000 0.000 0.243 115 I C 2.646 178.811 176.117 0.080 0.000 1.093 115 I CA 0.590 61.941 61.300 0.086 0.000 1.380 115 I CB -1.298 36.754 38.000 0.086 0.000 1.067 115 I HN -0.099 nan 8.210 nan 0.000 0.413 116 V N 1.067 121.018 119.914 0.061 0.000 2.568 116 V HA -0.235 3.886 4.120 0.000 0.000 0.253 116 V C 1.840 177.964 176.094 0.051 0.000 1.072 116 V CA 1.715 64.048 62.300 0.055 0.000 1.084 116 V CB -0.697 31.150 31.823 0.040 0.000 0.676 116 V HN 0.364 nan 8.190 nan 0.000 0.469 117 D N -0.312 120.113 120.400 0.041 0.000 2.346 117 D HA 0.196 4.836 4.640 0.000 0.000 0.206 117 D C 1.699 178.018 176.300 0.032 0.000 1.001 117 D CA 1.164 55.180 54.000 0.027 0.000 0.871 117 D CB 0.801 41.604 40.800 0.006 0.000 0.943 117 D HN 0.542 nan 8.370 nan 0.000 0.518 118 G N 2.209 111.044 108.800 0.059 0.000 2.167 118 G HA2 -0.257 3.703 3.960 0.000 0.000 0.194 118 G HA3 -0.257 3.703 3.960 0.000 0.000 0.194 118 G C 0.007 174.912 174.900 0.008 0.000 1.027 118 G CA -0.158 44.997 45.100 0.091 0.000 0.717 118 G HN 0.399 nan 8.290 nan 0.000 0.501 119 N N 0.269 118.959 118.700 -0.016 0.000 2.400 119 N HA 0.154 4.895 4.740 0.000 0.000 0.278 119 N C 1.791 177.247 175.510 -0.090 0.000 1.247 119 N CA -0.367 52.629 53.050 -0.090 0.000 0.970 119 N CB 0.272 38.735 38.487 -0.040 0.000 1.312 119 N HN 0.331 nan 8.380 nan 0.000 0.488 120 H N 2.663 121.453 119.070 -0.468 0.000 2.306 120 H HA -0.257 4.299 4.556 0.000 0.000 0.289 120 H C 1.836 176.955 175.328 -0.349 0.000 1.081 120 H CA 1.432 56.911 56.048 -0.948 0.000 1.163 120 H CB -0.263 28.946 29.762 -0.921 0.000 1.357 120 H HN 0.548 nan 8.280 nan 0.000 0.524 121 K N 0.788 121.161 120.400 -0.045 0.000 2.049 121 K HA -0.190 4.130 4.320 0.000 0.000 0.219 121 K C 2.329 178.975 176.600 0.077 0.000 1.056 121 K CA 1.910 58.209 56.287 0.020 0.000 0.946 121 K CB -0.578 31.921 32.500 -0.003 0.000 0.723 121 K HN 0.265 nan 8.250 nan 0.000 0.453 122 L N 0.121 121.382 121.223 0.065 0.000 2.217 122 L HA -0.105 4.235 4.340 0.000 0.000 0.211 122 L C 2.406 179.369 176.870 0.156 0.000 1.107 122 L CA 1.053 55.953 54.840 0.101 0.000 0.783 122 L CB -0.471 41.630 42.059 0.069 0.000 0.919 122 L HN 0.235 nan 8.230 nan 0.000 0.442 123 T N 0.507 115.176 114.554 0.191 0.000 2.746 123 T HA -0.137 4.213 4.350 0.000 0.000 0.267 123 T C 2.001 176.896 174.700 0.325 0.000 1.039 123 T CA 1.136 63.400 62.100 0.273 0.000 1.142 123 T CB -0.125 68.990 68.868 0.412 0.000 0.866 123 T HN 0.175 nan 8.240 nan 0.000 0.444 124 L N 0.611 122.069 121.223 0.391 0.000 1.976 124 L HA -0.007 4.334 4.340 0.000 0.000 0.209 124 L C 3.110 180.227 176.870 0.411 0.000 1.071 124 L CA 1.507 56.607 54.840 0.434 0.000 0.746 124 L CB -1.309 40.952 42.059 0.336 0.000 0.890 124 L HN 0.348 nan 8.230 nan 0.000 0.432 125 G N 0.423 109.406 108.800 0.305 0.000 2.550 125 G HA2 -0.342 3.618 3.960 0.000 0.000 0.222 125 G HA3 -0.342 3.618 3.960 0.000 0.000 0.222 125 G C 1.599 176.661 174.900 0.269 0.000 1.113 125 G CA 1.462 46.732 45.100 0.284 0.000 0.748 125 G HN 0.305 nan 8.290 nan 0.000 0.585 126 L N -0.266 121.083 121.223 0.211 0.000 2.068 126 L HA 0.259 4.599 4.340 0.000 0.000 0.204 126 L C 2.627 179.554 176.870 0.095 0.000 1.076 126 L CA 1.169 56.094 54.840 0.141 0.000 0.753 126 L CB -0.419 41.713 42.059 0.122 0.000 0.910 126 L HN 0.200 nan 8.230 nan 0.000 0.439 127 L N -0.770 120.521 121.223 0.114 0.000 1.971 127 L HA -0.305 4.035 4.340 0.000 0.000 0.215 127 L C 2.539 179.277 176.870 -0.220 0.000 1.072 127 L CA 2.212 57.033 54.840 -0.032 0.000 0.758 127 L CB -0.722 41.357 42.059 0.033 0.000 0.889 127 L HN 0.670 nan 8.230 nan 0.000 0.433 128 W N 0.773 121.910 121.300 -0.272 0.000 2.305 128 W HA -0.336 4.325 4.660 0.000 0.000 0.308 128 W C 2.693 179.091 176.519 -0.201 0.000 1.226 128 W CA 2.073 59.193 57.345 -0.376 0.000 1.253 128 W CB -0.359 29.107 29.460 0.011 0.000 1.146 128 W HN 0.481 nan 8.180 nan 0.000 0.507 129 S N 0.553 116.136 115.700 -0.196 0.000 2.383 129 S HA -0.263 4.207 4.470 0.000 0.000 0.229 129 S C 1.827 176.310 174.600 -0.196 0.000 1.030 129 S CA 1.693 59.771 58.200 -0.203 0.000 1.002 129 S CB -1.026 62.178 63.200 0.008 0.000 0.829 129 S HN 0.378 nan 8.310 nan 0.000 0.467 130 I N 1.300 121.792 120.570 -0.130 0.000 2.133 130 I HA -0.112 4.059 4.170 0.000 0.000 0.238 130 I C 2.537 178.633 176.117 -0.034 0.000 1.074 130 I CA 1.421 62.770 61.300 0.082 0.000 1.342 130 I CB -0.469 37.523 38.000 -0.013 0.000 1.053 130 I HN 0.255 nan 8.210 nan 0.000 0.404 131 I N 0.376 120.629 120.570 -0.528 0.000 2.145 131 I HA -0.345 3.825 4.170 0.000 0.000 0.244 131 I C 2.524 178.260 176.117 -0.636 0.000 1.075 131 I CA 1.405 62.218 61.300 -0.813 0.000 1.332 131 I CB -0.378 36.786 38.000 -1.393 0.000 1.033 131 I HN 0.289 nan 8.210 nan 0.000 0.410 132 L N 0.323 120.971 121.223 -0.959 0.000 2.012 132 L HA -0.282 4.058 4.340 0.000 0.000 0.210 132 L C 2.513 179.175 176.870 -0.347 0.000 1.073 132 L CA 2.196 56.546 54.840 -0.817 0.000 0.748 132 L CB -1.094 40.356 42.059 -1.015 0.000 0.891 132 L HN 0.281 nan 8.230 nan 0.000 0.431 133 H N -1.791 117.094 119.070 -0.308 0.000 2.333 133 H HA -0.158 4.398 4.556 0.000 0.000 0.302 133 H C 1.797 176.922 175.328 -0.338 0.000 1.075 133 H CA 2.220 58.075 56.048 -0.322 0.000 1.348 133 H CB -0.218 29.286 29.762 -0.431 0.000 1.393 133 H HN 0.423 nan 8.280 nan 0.000 0.509 134 W N 0.459 121.702 121.300 -0.094 0.000 2.770 134 W HA 0.028 4.688 4.660 0.000 0.000 0.256 134 W C 1.872 178.359 176.519 -0.054 0.000 1.291 134 W CA 0.889 58.194 57.345 -0.066 0.000 1.396 134 W CB 0.306 29.801 29.460 0.058 0.000 1.114 134 W HN 0.446 nan 8.180 nan 0.000 0.637 135 Q N -0.668 119.186 119.800 0.090 0.000 2.341 135 Q HA -0.068 4.273 4.340 0.000 0.000 0.173 135 Q C 2.132 178.116 176.000 -0.027 0.000 0.659 135 Q CA 0.400 56.249 55.803 0.078 0.000 0.776 135 Q CB -0.277 28.573 28.738 0.188 0.000 1.108 135 Q HN -0.218 nan 8.270 nan 0.000 0.538 136 V N 2.528 122.395 119.914 -0.078 0.000 2.236 136 V HA -0.385 3.735 4.120 0.000 0.000 0.255 136 V C 2.368 178.420 176.094 -0.070 0.000 1.068 136 V CA 2.528 64.788 62.300 -0.068 0.000 1.044 136 V CB -0.693 31.058 31.823 -0.121 0.000 0.653 136 V HN 0.394 nan 8.190 nan 0.000 0.448 137 K N -0.752 119.569 120.400 -0.132 0.000 2.057 137 K HA -0.200 4.120 4.320 0.000 0.000 0.206 137 K C 2.111 178.626 176.600 -0.142 0.000 1.050 137 K CA 1.450 57.658 56.287 -0.132 0.000 0.935 137 K CB -0.514 31.873 32.500 -0.189 0.000 0.715 137 K HN 0.621 nan 8.250 nan 0.000 0.439 138 D N 1.062 121.352 120.400 -0.183 0.000 2.106 138 D HA -0.135 4.505 4.640 0.000 0.000 0.191 138 D C 0.833 177.089 176.300 -0.073 0.000 0.997 138 D CA 0.799 54.707 54.000 -0.153 0.000 0.834 138 D CB -0.024 40.698 40.800 -0.130 0.000 0.956 138 D HN -0.174 nan 8.370 nan 0.000 0.448 142 D N 1.837 122.235 120.400 -0.003 0.000 2.097 142 D HA -0.058 4.582 4.640 0.000 0.000 0.195 142 D C 1.242 177.547 176.300 0.008 0.000 0.989 142 D CA 0.861 54.862 54.000 0.002 0.000 0.827 142 D CB -0.073 40.729 40.800 0.003 0.000 0.966 142 D HN -0.057 nan 8.370 nan 0.000 0.456 146 D N 2.324 122.730 120.400 0.010 0.000 2.178 146 D HA 0.086 4.726 4.640 0.000 0.000 0.202 146 D C 1.694 178.004 176.300 0.017 0.000 0.974 146 D CA 0.866 54.874 54.000 0.013 0.000 0.841 146 D CB -0.154 40.655 40.800 0.015 0.000 0.953 146 D HN 0.352 nan 8.370 nan 0.000 0.478 147 L N 0.135 121.370 121.223 0.021 0.000 2.217 147 L HA -0.049 4.291 4.340 0.000 0.000 0.211 147 L C 2.103 178.989 176.870 0.026 0.000 1.107 147 L CA 0.719 55.576 54.840 0.028 0.000 0.783 147 L CB -0.202 41.879 42.059 0.035 0.000 0.919 147 L HN 0.009 nan 8.230 nan 0.000 0.442 148 Q N -0.400 119.411 119.800 0.018 0.000 2.472 148 Q HA -0.130 4.210 4.340 0.000 0.000 0.208 148 Q C 1.838 177.842 176.000 0.007 0.000 0.958 148 Q CA 0.554 56.364 55.803 0.011 0.000 0.932 148 Q CB 0.315 29.051 28.738 -0.003 0.000 1.007 148 Q HN 0.589 nan 8.270 nan 0.000 0.508 149 Q N -0.714 119.092 119.800 0.010 0.000 2.123 149 Q HA -0.068 4.272 4.340 0.000 0.000 0.196 149 Q C 1.674 177.681 176.000 0.012 0.000 0.958 149 Q CA 1.636 57.444 55.803 0.008 0.000 0.841 149 Q CB 0.481 29.223 28.738 0.007 0.000 0.915 149 Q HN 0.365 nan 8.270 nan 0.000 0.455 150 T N -2.195 112.370 114.554 0.017 0.000 3.086 150 T HA 0.152 4.502 4.350 0.000 0.000 0.250 150 T C 0.213 174.929 174.700 0.027 0.000 1.074 150 T CA -0.132 61.980 62.100 0.020 0.000 0.988 150 T CB 0.273 69.154 68.868 0.022 0.000 0.988 150 T HN -0.084 nan 8.240 nan 0.000 0.530 151 N N 0.705 119.422 118.700 0.030 0.000 2.752 151 N HA 0.230 4.970 4.740 0.000 0.000 0.268 151 N C 0.634 176.167 175.510 0.038 0.000 1.190 151 N CA 0.127 53.202 53.050 0.042 0.000 0.897 151 N CB 1.837 40.357 38.487 0.054 0.000 1.515 151 N HN 0.118 nan 8.380 nan 0.000 0.567 152 S N 1.922 117.639 115.700 0.029 0.000 2.387 152 S HA -0.112 4.358 4.470 0.000 0.000 0.226 152 S C 1.084 175.690 174.600 0.009 0.000 1.026 152 S CA 0.888 59.091 58.200 0.005 0.000 0.972 152 S CB -0.173 63.017 63.200 -0.016 0.000 0.814 152 S HN 0.714 nan 8.310 nan 0.000 0.477 153 E N 1.440 121.676 120.200 0.060 0.000 2.474 153 E HA 0.112 4.462 4.350 0.000 0.000 0.194 153 E C 1.639 178.389 176.600 0.251 0.000 1.041 153 E CA 0.262 56.742 56.400 0.134 0.000 0.874 153 E CB -0.144 29.706 29.700 0.250 0.000 0.914 153 E HN 0.481 nan 8.360 nan 0.000 0.498 154 K N 1.768 122.266 120.400 0.164 0.000 1.988 154 K HA -0.219 4.101 4.320 0.000 0.000 0.221 154 K C 1.872 178.570 176.600 0.164 0.000 1.053 154 K CA 1.742 58.119 56.287 0.151 0.000 0.959 154 K CB -0.461 32.097 32.500 0.097 0.000 0.728 154 K HN 0.044 nan 8.250 nan 0.000 0.447 155 I N 0.925 121.565 120.570 0.117 0.000 2.185 155 I HA -0.236 3.934 4.170 0.000 0.000 0.246 155 I C 2.264 178.480 176.117 0.164 0.000 1.088 155 I CA 1.224 62.592 61.300 0.113 0.000 1.347 155 I CB -0.907 37.124 38.000 0.052 0.000 1.041 155 I HN 0.427 nan 8.210 nan 0.000 0.415 156 L N -0.687 120.627 121.223 0.152 0.000 2.291 156 L HA -0.082 4.258 4.340 0.000 0.000 0.214 156 L C 2.120 179.297 176.870 0.512 0.000 1.120 156 L CA 1.342 56.301 54.840 0.199 0.000 0.799 156 L CB -0.452 41.605 42.059 -0.003 0.000 0.925 156 L HN 0.230 nan 8.230 nan 0.000 0.446 157 L N -0.728 120.802 121.223 0.513 0.000 2.095 157 L HA -0.072 4.268 4.340 0.000 0.000 0.204 157 L C 2.652 179.686 176.870 0.273 0.000 1.080 157 L CA 1.791 56.878 54.840 0.412 0.000 0.759 157 L CB -0.636 41.556 42.059 0.223 0.000 0.914 157 L HN 0.478 nan 8.230 nan 0.000 0.439 158 S N -1.506 114.336 115.700 0.236 0.000 2.469 158 S HA -0.260 4.210 4.470 0.000 0.000 0.238 158 S C 1.798 176.530 174.600 0.221 0.000 0.998 158 S CA 0.904 59.209 58.200 0.175 0.000 0.957 158 S CB -1.055 62.231 63.200 0.142 0.000 0.764 158 S HN 0.690 nan 8.310 nan 0.000 0.514 159 W N 1.498 122.876 121.300 0.130 0.000 2.441 159 W HA 0.130 4.790 4.660 0.000 0.000 0.302 159 W C 1.975 178.598 176.519 0.174 0.000 1.191 159 W CA 0.842 58.274 57.345 0.145 0.000 1.327 159 W CB -0.342 29.200 29.460 0.136 0.000 1.128 159 W HN 0.100 nan 8.180 nan 0.000 0.522 160 V N 1.563 121.734 119.914 0.428 0.000 2.515 160 V HA -0.237 3.883 4.120 0.000 0.000 0.250 160 V C 2.407 178.491 176.094 -0.016 0.000 1.058 160 V CA 1.993 64.432 62.300 0.231 0.000 1.064 160 V CB -0.749 31.410 31.823 0.560 0.000 0.675 160 V HN 0.155 nan 8.190 nan 0.000 0.461 161 R N -0.437 120.070 120.500 0.011 0.000 2.075 161 R HA -0.182 4.158 4.340 0.000 0.000 0.232 161 R C 2.414 178.663 176.300 -0.083 0.000 1.126 161 R CA 1.684 57.756 56.100 -0.047 0.000 0.963 161 R CB -0.229 30.063 30.300 -0.014 0.000 0.858 161 R HN 0.590 nan 8.270 nan 0.000 0.435 162 Q N -0.145 119.596 119.800 -0.100 0.000 2.123 162 Q HA -0.104 4.236 4.340 0.000 0.000 0.199 162 Q C 1.459 177.335 176.000 -0.208 0.000 0.966 162 Q CA 1.641 57.369 55.803 -0.124 0.000 0.845 162 Q CB 0.184 28.863 28.738 -0.098 0.000 0.907 162 Q HN 0.168 nan 8.270 nan 0.000 0.439 163 T N 0.090 114.420 114.554 -0.372 0.000 2.777 163 T HA -0.108 4.242 4.350 0.000 0.000 0.266 163 T C 1.596 176.130 174.700 -0.277 0.000 1.040 163 T CA 1.739 63.571 62.100 -0.446 0.000 1.141 163 T CB -0.287 68.100 68.868 -0.803 0.000 0.868 163 T HN 0.584 nan 8.240 nan 0.000 0.444 164 T N 0.044 114.467 114.554 -0.218 0.000 3.206 164 T HA 0.265 4.615 4.350 0.000 0.000 0.253 164 T C 1.513 176.210 174.700 -0.004 0.000 1.042 164 T CA -0.272 61.737 62.100 -0.152 0.000 0.931 164 T CB 0.005 68.741 68.868 -0.220 0.000 1.029 164 T HN 0.225 nan 8.240 nan 0.000 0.564 165 R N 2.127 122.604 120.500 -0.037 0.000 2.080 165 R HA -0.047 4.293 4.340 0.000 0.000 0.236 165 R C -0.543 175.739 176.300 -0.029 0.000 1.137 165 R CA 1.786 57.865 56.100 -0.035 0.000 0.943 165 R CB -1.298 28.969 30.300 -0.054 0.000 0.846 165 R HN 0.361 nan 8.270 nan 0.000 0.431 166 P HA -0.177 nan 4.420 nan 0.000 0.216 166 P C -0.211 176.890 177.300 -0.333 0.000 1.150 166 P CA 1.279 64.249 63.100 -0.216 0.000 0.843 166 P CB -0.321 31.179 31.700 -0.333 0.000 0.787 167 Y N 0.818 120.959 120.300 -0.265 0.000 2.697 167 Y HA 0.080 4.630 4.550 0.000 0.000 0.349 167 Y C 2.278 178.147 175.900 -0.052 0.000 1.120 167 Y CA 0.109 58.046 58.100 -0.272 0.000 1.468 167 Y CB -0.616 37.532 38.460 -0.519 0.000 1.182 167 Y HN -0.055 nan 8.280 nan 0.000 0.525 168 S N 2.523 118.265 115.700 0.070 0.000 2.365 168 S HA -0.285 4.185 4.470 0.000 0.000 0.221 168 S C 1.471 176.139 174.600 0.114 0.000 1.037 168 S CA 1.846 60.092 58.200 0.078 0.000 1.060 168 S CB -0.036 63.206 63.200 0.069 0.000 0.974 168 S HN 0.829 nan 8.310 nan 0.000 0.427 169 Q N 0.723 120.641 119.800 0.197 0.000 2.307 169 Q HA 0.325 4.665 4.340 0.000 0.000 0.216 169 Q C -0.739 175.341 176.000 0.134 0.000 0.931 169 Q CA 0.039 55.927 55.803 0.142 0.000 0.953 169 Q CB -0.139 28.669 28.738 0.117 0.000 1.006 169 Q HN 0.263 nan 8.270 nan 0.000 0.472 170 V N 1.364 121.349 119.914 0.118 0.000 2.483 170 V HA 0.419 4.539 4.120 0.000 0.000 0.297 170 V C -1.035 175.023 176.094 -0.060 0.000 1.027 170 V CA -0.914 61.401 62.300 0.025 0.000 0.855 170 V CB 1.939 33.792 31.823 0.050 0.000 0.995 170 V HN 0.226 nan 8.190 nan 0.000 0.424 171 N N 3.815 122.439 118.700 -0.126 0.000 2.519 171 N HA 0.490 5.230 4.740 0.000 0.000 0.286 171 N C -1.336 174.037 175.510 -0.228 0.000 1.079 171 N CA -0.221 52.745 53.050 -0.141 0.000 0.878 171 N CB 1.992 40.423 38.487 -0.092 0.000 1.375 171 N HN 0.326 nan 8.380 nan 0.000 0.514 172 V N 4.985 124.738 119.914 -0.269 0.000 2.350 172 V HA 0.309 4.429 4.120 0.000 0.000 0.276 172 V C 0.542 176.500 176.094 -0.226 0.000 1.028 172 V CA -0.482 61.600 62.300 -0.363 0.000 0.860 172 V CB 1.273 32.818 31.823 -0.463 0.000 0.990 172 V HN 0.632 nan 8.190 nan 0.000 0.453 173 L N 4.081 125.187 121.223 -0.195 0.000 2.642 173 L HA 0.338 4.678 4.340 0.000 0.000 0.233 173 L C 0.580 177.383 176.870 -0.111 0.000 1.077 173 L CA 0.599 55.369 54.840 -0.117 0.000 0.879 173 L CB -0.592 41.422 42.059 -0.075 0.000 1.151 173 L HN 0.873 nan 8.230 nan 0.000 0.495 174 N N -2.244 116.375 118.700 -0.136 0.000 3.344 174 N HA 0.274 5.014 4.740 0.000 0.000 0.296 174 N C -0.690 174.773 175.510 -0.077 0.000 1.571 174 N CA -0.595 52.404 53.050 -0.086 0.000 0.844 174 N CB 0.105 38.621 38.487 0.048 0.000 1.718 174 N HN -0.219 nan 8.380 nan 0.000 0.589 175 F N -0.543 119.585 119.950 0.295 0.000 2.923 175 F HA 0.406 4.933 4.527 0.000 0.000 0.314 175 F C 0.776 176.664 175.800 0.147 0.000 1.196 175 F CA -0.168 57.974 58.000 0.236 0.000 1.320 175 F CB -0.116 38.904 39.000 0.033 0.000 0.953 175 F HN 0.714 nan 8.300 nan 0.000 0.505 176 T N -5.212 109.553 114.554 0.352 0.000 3.413 176 T HA 0.009 4.359 4.350 0.000 0.000 0.187 176 T C 1.973 176.811 174.700 0.230 0.000 0.961 176 T CA 0.739 62.980 62.100 0.235 0.000 1.085 176 T CB -0.452 68.508 68.868 0.153 0.000 1.345 176 T HN 0.063 nan 8.240 nan 0.000 0.326 177 T N 1.778 116.418 114.554 0.143 0.000 2.821 177 T HA -0.042 4.309 4.350 0.000 0.000 0.267 177 T C 2.149 176.865 174.700 0.027 0.000 1.046 177 T CA 1.562 63.709 62.100 0.078 0.000 1.139 177 T CB -1.112 67.777 68.868 0.036 0.000 0.871 177 T HN 0.320 nan 8.240 nan 0.000 0.454 178 S N 0.685 116.367 115.700 -0.030 0.000 2.465 178 S HA -0.071 4.399 4.470 0.000 0.000 0.241 178 S C 0.881 175.205 174.600 -0.459 0.000 1.000 178 S CA 1.014 59.046 58.200 -0.279 0.000 0.964 178 S CB -0.598 62.332 63.200 -0.450 0.000 0.763 178 S HN 0.816 nan 8.310 nan 0.000 0.512 179 W N 1.213 122.418 121.300 -0.159 0.000 3.220 179 W HA 0.276 4.936 4.660 0.000 0.000 0.328 179 W C 1.858 178.257 176.519 -0.200 0.000 1.205 179 W CA -0.240 56.931 57.345 -0.289 0.000 1.773 179 W CB -0.900 28.280 29.460 -0.466 0.000 1.086 179 W HN 0.083 nan 8.180 nan 0.000 0.622 180 T N 0.396 114.989 114.554 0.064 0.000 2.777 180 T HA -0.213 4.137 4.350 0.000 0.000 0.266 180 T C 1.381 176.100 174.700 0.031 0.000 1.040 180 T CA 1.866 64.002 62.100 0.060 0.000 1.141 180 T CB -0.418 68.478 68.868 0.046 0.000 0.868 180 T HN 0.247 nan 8.240 nan 0.000 0.444 181 D N 1.152 121.548 120.400 -0.007 0.000 2.371 181 D HA 0.071 4.711 4.640 0.000 0.000 0.221 181 D C 1.708 178.009 176.300 0.001 0.000 0.986 181 D CA 0.846 54.839 54.000 -0.013 0.000 0.899 181 D CB -0.822 39.958 40.800 -0.034 0.000 0.902 181 D HN 0.526 nan 8.370 nan 0.000 0.530 182 G N 0.732 109.546 108.800 0.023 0.000 2.189 182 G HA2 -0.347 3.613 3.960 0.000 0.000 0.267 182 G HA3 -0.347 3.613 3.960 0.000 0.000 0.267 182 G C 0.953 175.922 174.900 0.115 0.000 0.975 182 G CA 0.587 45.739 45.100 0.086 0.000 0.644 182 G HN 0.439 nan 8.290 nan 0.000 0.537 183 L N -0.164 121.093 121.223 0.057 0.000 2.023 183 L HA 0.108 4.448 4.340 0.000 0.000 0.205 183 L C 3.312 180.303 176.870 0.201 0.000 1.073 183 L CA 1.713 56.628 54.840 0.125 0.000 0.745 183 L CB -0.757 41.350 42.059 0.080 0.000 0.900 183 L HN 0.383 nan 8.230 nan 0.000 0.435 184 A N -0.114 122.698 122.820 -0.015 0.000 1.948 184 A HA -0.267 4.053 4.320 0.000 0.000 0.220 184 A C 2.047 179.741 177.584 0.184 0.000 1.177 184 A CA 1.689 53.613 52.037 -0.188 0.000 0.636 184 A CB -0.771 17.702 19.000 -0.878 0.000 0.815 184 A HN 0.313 nan 8.150 nan 0.000 0.449 185 F N 0.814 120.984 119.950 0.366 0.000 2.134 185 F HA -0.137 4.390 4.527 0.001 0.000 0.299 185 F C 2.378 178.403 175.800 0.376 0.000 1.097 185 F CA 1.130 59.441 58.000 0.518 0.000 1.264 185 F CB -0.691 38.575 39.000 0.443 0.000 1.001 185 F HN 0.299 nan 8.300 nan 0.000 0.479 186 N N 0.145 119.161 118.700 0.526 0.000 2.106 186 N HA -0.118 4.622 4.740 0.000 0.000 0.188 186 N C 2.099 177.878 175.510 0.448 0.000 1.029 186 N CA 1.288 54.650 53.050 0.521 0.000 0.848 186 N CB -0.617 38.229 38.487 0.598 0.000 1.007 186 N HN 0.209 nan 8.380 nan 0.000 0.423 187 A N 1.452 124.397 122.820 0.208 0.000 1.927 187 A HA -0.162 4.158 4.320 0.000 0.000 0.220 187 A C 2.578 179.922 177.584 -0.401 0.000 1.185 187 A CA 1.709 53.404 52.037 -0.571 0.000 0.639 187 A CB -0.982 17.616 19.000 -0.669 0.000 0.820 187 A HN 0.120 nan 8.150 nan 0.000 0.451 188 V N -0.006 119.915 119.914 0.011 0.000 2.255 188 V HA -0.291 3.830 4.120 0.000 0.000 0.247 188 V C 2.544 178.751 176.094 0.189 0.000 1.051 188 V CA 2.012 64.400 62.300 0.146 0.000 1.018 188 V CB -0.835 31.265 31.823 0.462 0.000 0.641 188 V HN 0.579 nan 8.190 nan 0.000 0.445 189 L N -0.855 120.551 121.223 0.305 0.000 1.943 189 L HA -0.259 4.082 4.340 0.000 0.000 0.215 189 L C 2.628 179.682 176.870 0.307 0.000 1.074 189 L CA 2.400 57.452 54.840 0.352 0.000 0.759 189 L CB -1.027 41.302 42.059 0.450 0.000 0.888 189 L HN 0.491 nan 8.230 nan 0.000 0.433 190 H N 0.440 119.664 119.070 0.257 0.000 2.260 190 H HA -0.327 4.230 4.556 0.000 0.000 0.288 190 H C 2.348 177.625 175.328 -0.086 0.000 1.094 190 H CA 2.684 58.725 56.048 -0.012 0.000 1.197 190 H CB -0.028 29.653 29.762 -0.135 0.000 1.346 190 H HN 0.101 nan 8.280 nan 0.000 0.486 191 R N 0.751 121.178 120.500 -0.122 0.000 2.228 191 R HA -0.207 4.133 4.340 0.000 0.000 0.264 191 R C 0.538 176.628 176.300 -0.349 0.000 1.179 191 R CA 2.237 58.205 56.100 -0.219 0.000 0.998 191 R CB -0.839 29.205 30.300 -0.426 0.000 0.885 191 R HN 0.601 nan 8.270 nan 0.000 0.466 192 H N -1.556 117.497 119.070 -0.028 0.000 2.505 192 H HA 0.339 4.895 4.556 0.000 0.000 0.260 192 H C -0.775 174.525 175.328 -0.047 0.000 1.232 192 H CA -0.371 55.662 56.048 -0.026 0.000 0.991 192 H CB 0.558 30.333 29.762 0.022 0.000 1.729 192 H HN -0.017 nan 8.280 nan 0.000 0.561 193 K N 0.223 120.591 120.400 -0.053 0.000 2.256 193 K HA -0.001 4.320 4.320 0.000 0.000 0.196 193 K C -2.892 173.528 176.600 -0.300 0.000 1.805 193 K CA -0.276 55.952 56.287 -0.097 0.000 0.650 193 K CB -0.524 31.978 32.500 0.004 0.000 1.390 193 K HN 0.041 nan 8.250 nan 0.000 0.336 194 P HA -0.083 nan 4.420 nan 0.000 0.222 194 P C 0.097 177.182 177.300 -0.359 0.000 1.147 194 P CA 1.310 63.927 63.100 -0.804 0.000 0.790 194 P CB 0.069 31.452 31.700 -0.528 0.000 0.780 195 D N -1.591 118.696 120.400 -0.188 0.000 2.363 195 D HA -0.083 4.557 4.640 0.000 0.000 0.226 195 D C 1.612 177.894 176.300 -0.030 0.000 1.020 195 D CA 0.061 54.015 54.000 -0.076 0.000 0.892 195 D CB -0.831 39.934 40.800 -0.059 0.000 0.900 195 D HN -0.009 nan 8.370 nan 0.000 0.531 196 L N -0.030 121.173 121.223 -0.034 0.000 2.156 196 L HA 0.186 4.526 4.340 0.000 0.000 0.208 196 L C -0.150 176.977 176.870 0.428 0.000 1.095 196 L CA 1.169 56.089 54.840 0.134 0.000 0.770 196 L CB -0.600 41.617 42.059 0.265 0.000 0.914 196 L HN 0.245 nan 8.230 nan 0.000 0.439 197 F N -4.424 115.664 119.950 0.230 0.000 2.842 197 F HA 0.404 4.931 4.527 0.000 0.000 0.319 197 F C -0.419 175.586 175.800 0.343 0.000 1.159 197 F CA -1.274 56.900 58.000 0.289 0.000 0.902 197 F CB 0.126 39.363 39.000 0.394 0.000 1.311 197 F HN -0.350 nan 8.300 nan 0.000 0.453 198 S N 2.653 118.556 115.700 0.338 0.000 2.499 198 S HA 0.093 4.564 4.470 0.000 0.000 0.275 198 S C 0.583 175.297 174.600 0.190 0.000 1.257 198 S CA -0.397 57.925 58.200 0.203 0.000 1.050 198 S CB 0.262 63.544 63.200 0.137 0.000 0.937 198 S HN 0.859 nan 8.310 nan 0.000 0.490 199 W N 4.900 126.100 121.300 -0.166 0.000 2.381 199 W HA -0.133 4.528 4.660 0.000 0.000 0.301 199 W C 0.701 177.185 176.519 -0.059 0.000 1.205 199 W CA 1.283 58.478 57.345 -0.250 0.000 1.285 199 W CB -0.171 29.043 29.460 -0.410 0.000 1.133 199 W HN 0.741 nan 8.180 nan 0.000 0.521 200 D N 0.496 120.833 120.400 -0.105 0.000 2.144 200 D HA -0.210 4.430 4.640 0.000 0.000 0.199 200 D C 2.016 178.197 176.300 -0.200 0.000 0.984 200 D CA 1.524 55.406 54.000 -0.197 0.000 0.834 200 D CB -0.369 40.399 40.800 -0.053 0.000 0.955 200 D HN 0.234 nan 8.370 nan 0.000 0.465 201 K N 0.824 121.161 120.400 -0.105 0.000 2.147 201 K HA -0.110 4.210 4.320 0.000 0.000 0.205 201 K C 1.887 178.388 176.600 -0.166 0.000 1.049 201 K CA 0.739 56.973 56.287 -0.090 0.000 0.936 201 K CB 0.114 32.609 32.500 -0.009 0.000 0.722 201 K HN -0.064 nan 8.250 nan 0.000 0.446 202 V N 0.961 120.741 119.914 -0.222 0.000 2.229 202 V HA -0.234 3.887 4.120 0.000 0.000 0.243 202 V C 2.335 178.211 176.094 -0.363 0.000 1.042 202 V CA 1.712 63.834 62.300 -0.296 0.000 1.000 202 V CB -0.344 31.301 31.823 -0.296 0.000 0.637 202 V HN 0.168 nan 8.190 nan 0.000 0.446 203 V N -0.421 119.162 119.914 -0.552 0.000 2.511 203 V HA -0.250 3.870 4.120 0.000 0.000 0.257 203 V C 1.545 177.490 176.094 -0.249 0.000 1.088 203 V CA 1.556 63.595 62.300 -0.435 0.000 1.098 203 V CB -0.900 30.640 31.823 -0.471 0.000 0.674 203 V HN 0.401 nan 8.190 nan 0.000 0.470 207 P HA -0.040 nan 4.420 nan 0.000 0.217 207 P C 1.379 178.665 177.300 -0.023 0.000 1.148 207 P CA 0.751 63.835 63.100 -0.025 0.000 0.828 207 P CB 0.001 31.694 31.700 -0.011 0.000 0.783 208 I N -0.097 120.461 120.570 -0.019 0.000 2.252 208 I HA -0.172 3.998 4.170 0.000 0.000 0.245 208 I C 2.073 178.170 176.117 -0.034 0.000 1.102 208 I CA 1.633 62.923 61.300 -0.016 0.000 1.385 208 I CB -1.261 36.737 38.000 -0.003 0.000 1.064 208 I HN 0.117 nan 8.210 nan 0.000 0.414 209 E N 0.265 120.442 120.200 -0.037 0.000 2.047 209 E HA -0.198 4.152 4.350 0.000 0.000 0.191 209 E C 2.241 178.814 176.600 -0.046 0.000 0.987 209 E CA 0.777 57.153 56.400 -0.041 0.000 0.799 209 E CB -0.252 29.414 29.700 -0.056 0.000 0.752 209 E HN 0.424 nan 8.360 nan 0.000 0.449 210 R N 0.435 120.899 120.500 -0.060 0.000 2.139 210 R HA -0.168 4.172 4.340 0.000 0.000 0.243 210 R C 2.303 178.569 176.300 -0.057 0.000 1.145 210 R CA 1.135 57.210 56.100 -0.041 0.000 0.976 210 R CB -0.242 30.035 30.300 -0.038 0.000 0.866 210 R HN 0.189 nan 8.270 nan 0.000 0.449 211 L N -0.527 120.597 121.223 -0.166 0.000 2.130 211 L HA -0.018 4.322 4.340 0.000 0.000 0.200 211 L C 2.086 178.596 176.870 -0.601 0.000 1.075 211 L CA 0.846 55.375 54.840 -0.518 0.000 0.768 211 L CB -0.353 41.427 42.059 -0.464 0.000 0.933 211 L HN 0.025 nan 8.230 nan 0.000 0.451 212 E N -0.522 119.539 120.200 -0.233 0.000 2.187 212 E HA -0.310 4.041 4.350 0.000 0.000 0.199 212 E C 1.952 178.528 176.600 -0.040 0.000 1.004 212 E CA 1.497 57.856 56.400 -0.067 0.000 0.813 212 E CB -0.195 29.503 29.700 -0.002 0.000 0.736 212 E HN 0.495 nan 8.360 nan 0.000 0.468 213 H N 0.056 119.029 119.070 -0.162 0.000 2.260 213 H HA -0.045 4.511 4.556 0.000 0.000 0.304 213 H C 2.157 177.392 175.328 -0.155 0.000 1.059 213 H CA 1.461 57.422 56.048 -0.144 0.000 1.305 213 H CB -0.103 29.564 29.762 -0.159 0.000 1.388 213 H HN 0.161 nan 8.280 nan 0.000 0.496 214 A N 1.268 123.895 122.820 -0.323 0.000 1.896 214 A HA -0.244 4.077 4.320 0.000 0.000 0.220 214 A C 2.335 179.884 177.584 -0.059 0.000 1.206 214 A CA 2.145 54.022 52.037 -0.268 0.000 0.647 214 A CB -1.263 17.686 19.000 -0.085 0.000 0.828 214 A HN 0.464 nan 8.150 nan 0.000 0.455 215 F N 0.079 119.976 119.950 -0.088 0.000 2.126 215 F HA -0.109 4.418 4.527 0.000 0.000 0.299 215 F C 2.964 178.719 175.800 -0.076 0.000 1.096 215 F CA 0.928 58.890 58.000 -0.064 0.000 1.255 215 F CB -1.341 37.591 39.000 -0.113 0.000 0.997 215 F HN 0.235 nan 8.300 nan 0.000 0.479 216 S N -0.460 115.274 115.700 0.056 0.000 2.355 216 S HA -0.129 4.342 4.470 0.000 0.000 0.222 216 S C 2.246 176.755 174.600 -0.150 0.000 1.031 216 S CA 0.881 59.053 58.200 -0.046 0.000 0.993 216 S CB -0.051 63.113 63.200 -0.060 0.000 0.859 216 S HN 0.133 nan 8.310 nan 0.000 0.453 217 K N 1.488 121.747 120.400 -0.235 0.000 1.965 217 K HA -0.029 4.291 4.320 0.000 0.000 0.218 217 K C 2.360 178.915 176.600 -0.074 0.000 1.048 217 K CA 1.359 57.522 56.287 -0.207 0.000 0.960 217 K CB -1.249 31.061 32.500 -0.317 0.000 0.732 217 K HN 0.360 nan 8.250 nan 0.000 0.444 218 A N 2.060 124.891 122.820 0.018 0.000 1.985 218 A HA -0.301 4.019 4.320 0.000 0.000 0.223 218 A C 2.268 179.861 177.584 0.015 0.000 1.189 218 A CA 2.118 54.197 52.037 0.070 0.000 0.658 218 A CB -0.583 18.484 19.000 0.112 0.000 0.820 218 A HN 0.433 nan 8.150 nan 0.000 0.464 219 Q N -0.982 118.809 119.800 -0.016 0.000 1.990 219 Q HA -0.151 4.189 4.340 0.000 0.000 0.200 219 Q C 2.272 178.207 176.000 -0.109 0.000 0.980 219 Q CA 2.455 58.230 55.803 -0.046 0.000 0.832 219 Q CB -0.514 28.203 28.738 -0.034 0.000 0.897 219 Q HN 0.727 nan 8.270 nan 0.000 0.427 220 T N 0.022 114.430 114.554 -0.243 0.000 2.777 220 T HA -0.142 4.209 4.350 0.000 0.000 0.266 220 T C 1.356 175.893 174.700 -0.272 0.000 1.040 220 T CA 1.493 63.379 62.100 -0.357 0.000 1.141 220 T CB -0.395 68.069 68.868 -0.674 0.000 0.868 220 T HN 0.305 nan 8.240 nan 0.000 0.444 221 Y N 0.078 120.389 120.300 0.018 0.000 2.457 221 Y HA 0.515 5.065 4.550 0.000 0.000 0.263 221 Y C 1.590 177.502 175.900 0.019 0.000 1.164 221 Y CA -0.676 57.440 58.100 0.027 0.000 1.274 221 Y CB -0.106 38.384 38.460 0.049 0.000 1.097 221 Y HN 0.137 nan 8.280 nan 0.000 0.523 222 L N -1.981 119.304 121.223 0.104 0.000 3.174 222 L HA 0.343 4.683 4.340 0.000 0.000 0.283 222 L C 1.653 178.526 176.870 0.005 0.000 1.187 222 L CA 0.523 55.397 54.840 0.057 0.000 1.018 222 L CB 0.787 42.877 42.059 0.051 0.000 1.433 222 L HN 0.262 nan 8.230 nan 0.000 0.593 223 G N 1.044 109.840 108.800 -0.007 0.000 2.257 223 G HA2 -0.286 3.674 3.960 0.000 0.000 0.267 223 G HA3 -0.286 3.674 3.960 0.000 0.000 0.267 223 G C 0.439 175.315 174.900 -0.040 0.000 0.984 223 G CA 0.050 45.136 45.100 -0.024 0.000 0.626 223 G HN 0.143 nan 8.290 nan 0.000 0.540 224 I N 2.094 122.631 120.570 -0.055 0.000 2.668 224 I HA 0.150 4.320 4.170 0.000 0.000 0.285 224 I C 0.950 177.037 176.117 -0.051 0.000 1.168 224 I CA -0.365 60.879 61.300 -0.093 0.000 1.424 224 I CB 0.318 38.208 38.000 -0.184 0.000 1.377 224 I HN 0.203 nan 8.210 nan 0.000 0.560 225 E N 6.246 126.421 120.200 -0.042 0.000 2.390 225 E HA 0.047 4.398 4.350 0.000 0.000 0.261 225 E C 0.058 176.683 176.600 0.041 0.000 1.076 225 E CA -0.347 56.046 56.400 -0.012 0.000 0.905 225 E CB 0.690 30.376 29.700 -0.024 0.000 0.984 225 E HN 0.281 nan 8.360 nan 0.000 0.427 226 K N 2.996 123.392 120.400 -0.007 0.000 2.121 226 K HA 0.085 4.406 4.320 0.000 0.000 0.235 226 K C 1.257 177.741 176.600 -0.193 0.000 1.200 226 K CA -0.133 56.092 56.287 -0.104 0.000 1.115 226 K CB -0.166 32.279 32.500 -0.091 0.000 1.474 226 K HN 0.316 nan 8.250 nan 0.000 0.295 227 L N 1.221 122.361 121.223 -0.138 0.000 1.994 227 L HA -0.153 4.187 4.340 0.000 0.000 0.208 227 L C 1.062 177.728 176.870 -0.339 0.000 1.071 227 L CA 1.256 56.005 54.840 -0.151 0.000 0.745 227 L CB -0.454 41.636 42.059 0.052 0.000 0.892 227 L HN 0.421 nan 8.230 nan 0.000 0.431 228 L N -0.712 120.066 121.223 -0.741 0.000 2.439 228 L HA 0.344 4.684 4.340 0.000 0.000 0.259 228 L C -0.873 175.700 176.870 -0.495 0.000 1.129 228 L CA -0.641 53.825 54.840 -0.623 0.000 0.803 228 L CB 0.520 42.148 42.059 -0.718 0.000 1.161 228 L HN -0.065 nan 8.230 nan 0.000 0.462 229 D N -0.186 120.138 120.400 -0.127 0.000 2.481 229 D HA 0.320 4.960 4.640 0.000 0.000 0.244 229 D C -1.841 174.591 176.300 0.219 0.000 1.057 229 D CA -1.617 52.419 54.000 0.060 0.000 0.848 229 D CB 2.359 43.172 40.800 0.023 0.000 1.388 229 D HN 0.110 nan 8.370 nan 0.000 0.475 230 P HA -0.171 nan 4.420 nan 0.000 0.213 230 P C 0.636 178.016 177.300 0.133 0.000 1.170 230 P CA 1.456 64.678 63.100 0.205 0.000 0.902 230 P CB 0.340 32.105 31.700 0.109 0.000 0.789 231 E N -0.584 119.670 120.200 0.091 0.000 2.273 231 E HA -0.185 4.165 4.350 0.000 0.000 0.198 231 E C 1.475 178.115 176.600 0.068 0.000 1.002 231 E CA 1.246 57.685 56.400 0.065 0.000 0.828 231 E CB -0.926 28.801 29.700 0.046 0.000 0.747 231 E HN 0.383 nan 8.360 nan 0.000 0.491 232 D N -0.644 119.805 120.400 0.081 0.000 2.240 232 D HA -0.013 4.627 4.640 0.000 0.000 0.206 232 D C 1.745 178.105 176.300 0.100 0.000 0.963 232 D CA 0.612 54.654 54.000 0.071 0.000 0.863 232 D CB 0.233 41.061 40.800 0.047 0.000 0.973 232 D HN 0.115 nan 8.370 nan 0.000 0.501 233 V N 0.841 120.847 119.914 0.154 0.000 2.725 233 V HA 0.126 4.247 4.120 0.000 0.000 0.247 233 V C 1.359 177.539 176.094 0.143 0.000 1.058 233 V CA 0.697 63.113 62.300 0.194 0.000 1.080 233 V CB -0.325 31.709 31.823 0.352 0.000 0.713 233 V HN 0.093 nan 8.190 nan 0.000 0.465 234 A N 2.010 124.899 122.820 0.114 0.000 2.922 234 A HA 0.561 4.881 4.320 0.000 0.000 0.298 234 A C -0.141 177.479 177.584 0.060 0.000 1.588 234 A CA 0.061 52.144 52.037 0.077 0.000 1.288 234 A CB -0.699 18.336 19.000 0.059 0.000 1.130 234 A HN 0.702 nan 8.150 nan 0.000 0.557 235 V N -0.726 119.224 119.914 0.060 0.000 3.120 235 V HA 0.538 4.658 4.120 0.000 0.000 0.303 235 V C 0.780 176.902 176.094 0.046 0.000 1.238 235 V CA -1.264 61.065 62.300 0.048 0.000 1.008 235 V CB 1.273 33.125 31.823 0.049 0.000 1.064 235 V HN 0.636 nan 8.190 nan 0.000 0.434 236 R N 1.592 122.114 120.500 0.035 0.000 2.168 236 R HA -0.065 4.275 4.340 0.000 0.000 0.242 236 R C 0.584 176.909 176.300 0.041 0.000 1.123 236 R CA 2.155 58.274 56.100 0.032 0.000 0.928 236 R CB -0.774 29.542 30.300 0.026 0.000 0.873 236 R HN 0.604 nan 8.270 nan 0.000 0.434 237 L N 1.500 122.750 121.223 0.044 0.000 2.345 237 L HA 0.477 4.817 4.340 0.000 0.000 0.274 237 L C -2.586 174.319 176.870 0.059 0.000 0.999 237 L CA -2.797 52.075 54.840 0.052 0.000 0.849 237 L CB 1.502 43.588 42.059 0.044 0.000 1.220 237 L HN 0.075 nan 8.230 nan 0.000 0.422 238 P HA 0.261 nan 4.420 nan 0.000 0.283 238 P C -1.136 176.207 177.300 0.071 0.000 1.271 238 P CA -0.610 62.536 63.100 0.078 0.000 0.841 238 P CB 0.781 32.543 31.700 0.104 0.000 1.122 239 D N 0.428 120.862 120.400 0.057 0.000 2.412 239 D HA -0.030 4.610 4.640 0.000 0.000 0.257 239 D C 1.297 177.624 176.300 0.045 0.000 1.217 239 D CA 0.286 54.312 54.000 0.043 0.000 0.897 239 D CB 0.562 41.377 40.800 0.025 0.000 1.132 239 D HN 0.294 nan 8.370 nan 0.000 0.493 240 K N 3.699 124.129 120.400 0.050 0.000 2.026 240 K HA -0.184 4.136 4.320 0.000 0.000 0.208 240 K C 1.527 178.126 176.600 -0.001 0.000 1.048 240 K CA 1.108 57.428 56.287 0.056 0.000 0.929 240 K CB 0.139 32.686 32.500 0.078 0.000 0.713 240 K HN 0.295 nan 8.250 nan 0.000 0.439 241 K N 0.105 120.497 120.400 -0.014 0.000 2.057 241 K HA -0.074 4.246 4.320 0.000 0.000 0.207 241 K C 2.268 178.840 176.600 -0.046 0.000 1.049 241 K CA 1.646 57.907 56.287 -0.045 0.000 0.931 241 K CB -0.071 32.409 32.500 -0.034 0.000 0.714 241 K HN 0.078 nan 8.250 nan 0.000 0.440 242 S N 1.092 116.779 115.700 -0.021 0.000 2.382 242 S HA -0.107 4.363 4.470 0.000 0.000 0.228 242 S C 1.899 176.501 174.600 0.002 0.000 1.027 242 S CA 0.992 59.183 58.200 -0.016 0.000 0.991 242 S CB -0.160 63.032 63.200 -0.013 0.000 0.823 242 S HN 0.190 nan 8.310 nan 0.000 0.469 243 I N 1.242 121.816 120.570 0.005 0.000 2.090 243 I HA -0.136 4.034 4.170 0.000 0.000 0.236 243 I C 1.132 177.221 176.117 -0.047 0.000 1.064 243 I CA 0.864 62.176 61.300 0.020 0.000 1.324 243 I CB -0.290 37.659 38.000 -0.085 0.000 1.044 243 I HN 0.192 nan 8.210 nan 0.000 0.399 247 L N 1.137 122.393 121.223 0.056 0.000 2.012 247 L HA -0.176 4.164 4.340 0.000 0.000 0.210 247 L C 2.003 178.850 176.870 -0.038 0.000 1.073 247 L CA 2.875 57.746 54.840 0.052 0.000 0.748 247 L CB -0.724 41.342 42.059 0.011 0.000 0.891 247 L HN 0.626 nan 8.230 nan 0.000 0.431 248 T N -4.651 109.832 114.554 -0.119 0.000 2.995 248 T HA -0.085 4.265 4.350 0.000 0.000 0.269 248 T C 2.018 176.673 174.700 -0.075 0.000 1.091 248 T CA 1.107 63.123 62.100 -0.139 0.000 1.128 248 T CB -0.101 68.655 68.868 -0.186 0.000 0.891 248 T HN 0.165 nan 8.240 nan 0.000 0.492 249 S N 1.339 116.952 115.700 -0.145 0.000 2.345 249 S HA 0.127 4.598 4.470 0.000 0.000 0.220 249 S C 1.926 176.428 174.600 -0.164 0.000 1.031 249 S CA 0.791 58.885 58.200 -0.178 0.000 0.996 249 S CB -0.544 62.480 63.200 -0.293 0.000 0.882 249 S HN 0.393 nan 8.310 nan 0.000 0.445 250 L N 0.256 121.337 121.223 -0.237 0.000 1.971 250 L HA -0.190 4.150 4.340 0.000 0.000 0.215 250 L C 2.259 179.146 176.870 0.028 0.000 1.072 250 L CA 1.895 56.660 54.840 -0.125 0.000 0.758 250 L CB -0.609 41.413 42.059 -0.062 0.000 0.889 250 L HN 0.328 nan 8.230 nan 0.000 0.433 251 F N 0.874 120.776 119.950 -0.081 0.000 2.154 251 F HA -0.291 4.236 4.527 0.000 0.000 0.301 251 F C 2.504 178.241 175.800 -0.106 0.000 1.087 251 F CA 1.806 59.745 58.000 -0.102 0.000 1.274 251 F CB -0.176 38.632 39.000 -0.319 0.000 1.009 251 F HN 0.056 nan 8.300 nan 0.000 0.485 252 E N 0.232 120.469 120.200 0.061 0.000 2.070 252 E HA -0.189 4.161 4.350 0.000 0.000 0.197 252 E C 2.058 178.559 176.600 -0.165 0.000 1.004 252 E CA 1.418 57.791 56.400 -0.045 0.000 0.805 252 E CB -0.830 28.873 29.700 0.004 0.000 0.744 252 E HN 0.303 nan 8.360 nan 0.000 0.451 253 V N 1.142 120.984 119.914 -0.120 0.000 3.499 253 V HA 0.123 4.244 4.120 0.000 0.000 0.308 253 V C 0.584 176.617 176.094 -0.101 0.000 1.319 253 V CA -0.108 62.132 62.300 -0.100 0.000 1.194 253 V CB -0.175 31.611 31.823 -0.062 0.000 1.072 253 V HN 0.050 nan 8.190 nan 0.000 0.426 254 L N 2.854 123.980 121.223 -0.161 0.000 2.375 254 L HA 0.484 4.824 4.340 0.000 0.000 0.271 254 L C -2.056 174.710 176.870 -0.173 0.000 1.107 254 L CA -1.181 53.593 54.840 -0.110 0.000 0.806 254 L CB 1.786 43.813 42.059 -0.054 0.000 1.146 254 L HN 0.208 nan 8.230 nan 0.000 0.447 255 P HA 0.462 nan 4.420 nan 0.000 0.296 255 P C -1.730 175.384 177.300 -0.310 0.000 1.310 255 P CA -0.717 62.288 63.100 -0.158 0.000 0.900 255 P CB 2.327 33.983 31.700 -0.073 0.000 1.111 256 Q N 0.000 119.611 119.800 -0.315 0.000 2.315 256 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 256 Q CA 0.000 55.545 55.803 -0.430 0.000 1.022 256 Q CB 0.000 28.540 28.738 -0.330 0.000 1.108 256 Q HN 0.000 nan 8.270 nan 0.000 0.481