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 1w6u_1_C DATA FIRST_RESID 36 DATA SEQUENCE TEALQSKFFS PLQKAMLPPN SFQGKVAFIT GGGTGLGKGM TTLLSSLGAQ DATA SEQUENCE CVIASRKMDV LKATAEQISS QTGNKVHAIQ CDVRDPDMVQ NTVSELIKVA DATA SEQUENCE GHPNIVINNA AGNFISPTER LSPNAWKTIT DIVLNGTAFV TLEIGKQLIK DATA SEQUENCE AQKGAAFLSI TTIYAETGSG FVVPSASAKA GVEAMSKSLA AEWGKYGMRF DATA SEQUENCE NVIQPGPIKT XGAFXXXXXX GTFEKEMIGR IPCGRLGTVE ELANLAAFLC DATA SEQUENCE SDYASWINGA VIKFDGGEEV LISGEFNDLR KVTKEQWDTI EEL 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 36 T HA 0.000 nan 4.350 nan 0.000 0.228 36 T C 0.000 174.732 174.700 0.053 0.000 1.109 36 T CA 0.000 62.126 62.100 0.044 0.000 1.349 36 T CB 0.000 68.896 68.868 0.047 0.000 0.612 37 E N 1.022 121.249 120.200 0.046 0.000 2.435 37 E HA 0.380 4.711 4.350 -0.032 0.000 0.195 37 E C 2.022 178.647 176.600 0.042 0.000 1.029 37 E CA 0.778 57.208 56.400 0.051 0.000 0.865 37 E CB -0.059 29.665 29.700 0.039 0.000 0.833 37 E HN 0.456 nan 8.360 nan 0.000 0.510 38 A N 1.505 124.344 122.820 0.031 0.000 1.968 38 A HA -0.009 4.292 4.320 -0.032 0.000 0.217 38 A C 2.153 179.747 177.584 0.017 0.000 1.169 38 A CA 0.668 52.712 52.037 0.013 0.000 0.638 38 A CB -0.452 18.553 19.000 0.009 0.000 0.812 38 A HN 0.250 nan 8.150 nan 0.000 0.446 39 L N -0.866 120.394 121.223 0.063 0.000 2.109 39 L HA -0.195 4.126 4.340 -0.032 0.000 0.207 39 L C 2.827 179.748 176.870 0.085 0.000 1.086 39 L CA 1.377 56.299 54.840 0.138 0.000 0.760 39 L CB -0.326 41.797 42.059 0.106 0.000 0.910 39 L HN 0.443 nan 8.230 nan 0.000 0.437 40 Q N -1.467 118.372 119.800 0.066 0.000 2.123 40 Q HA -0.176 4.144 4.340 -0.032 0.000 0.199 40 Q C 2.425 178.496 176.000 0.119 0.000 0.966 40 Q CA 1.604 57.488 55.803 0.135 0.000 0.845 40 Q CB -0.123 28.770 28.738 0.257 0.000 0.907 40 Q HN 0.394 nan 8.270 nan 0.000 0.439 41 S N 0.380 116.112 115.700 0.054 0.000 2.387 41 S HA -0.099 4.351 4.470 -0.032 0.000 0.226 41 S C 1.895 176.458 174.600 -0.061 0.000 1.026 41 S CA 0.889 59.102 58.200 0.021 0.000 0.972 41 S CB 0.094 63.296 63.200 0.004 0.000 0.814 41 S HN 0.128 nan 8.310 nan 0.000 0.477 42 K N -0.448 119.853 120.400 -0.165 0.000 2.116 42 K HA 0.080 4.381 4.320 -0.032 0.000 0.203 42 K C 1.175 177.458 176.600 -0.528 0.000 1.052 42 K CA 1.023 57.076 56.287 -0.390 0.000 0.952 42 K CB -0.184 31.964 32.500 -0.586 0.000 0.729 42 K HN 0.519 nan 8.250 nan 0.000 0.446 43 F N -1.361 118.449 119.950 -0.232 0.000 2.731 43 F HA 0.156 4.663 4.527 -0.033 0.000 0.298 43 F C 0.976 176.556 175.800 -0.366 0.000 1.106 43 F CA 0.015 57.804 58.000 -0.352 0.000 1.329 43 F CB 0.427 39.120 39.000 -0.513 0.000 1.100 43 F HN -0.122 nan 8.300 nan 0.000 0.592 44 F N -0.542 119.478 119.950 0.117 0.000 2.735 44 F HA 0.170 4.679 4.527 -0.030 0.000 0.304 44 F C 1.082 176.897 175.800 0.024 0.000 1.119 44 F CA -0.808 57.230 58.000 0.062 0.000 1.280 44 F CB 0.144 39.171 39.000 0.045 0.000 0.994 44 F HN -0.235 nan 8.300 nan 0.000 0.520 45 S N 3.308 119.085 115.700 0.130 0.000 2.546 45 S HA 0.140 4.591 4.470 -0.032 0.000 0.290 45 S C -2.041 172.607 174.600 0.079 0.000 1.290 45 S CA -1.248 56.993 58.200 0.069 0.000 1.069 45 S CB 0.215 63.415 63.200 0.000 0.000 0.846 45 S HN 0.051 nan 8.310 nan 0.000 0.495 46 P HA 0.181 nan 4.420 nan 0.000 0.271 46 P C -0.900 176.434 177.300 0.056 0.000 1.216 46 P CA -0.578 62.564 63.100 0.071 0.000 0.771 46 P CB 0.422 32.161 31.700 0.066 0.000 0.864 47 L N 4.224 125.484 121.223 0.061 0.000 2.297 47 L HA 0.210 4.530 4.340 -0.032 0.000 0.277 47 L C 0.865 177.763 176.870 0.046 0.000 1.040 47 L CA 0.080 54.947 54.840 0.045 0.000 0.867 47 L CB 0.623 42.706 42.059 0.040 0.000 1.244 47 L HN 0.466 nan 8.230 nan 0.000 0.433 48 Q N 2.609 122.433 119.800 0.039 0.000 2.228 48 Q HA 0.055 4.376 4.340 -0.032 0.000 0.211 48 Q C -0.067 175.950 176.000 0.028 0.000 0.890 48 Q CA 0.041 55.866 55.803 0.038 0.000 0.953 48 Q CB 0.489 29.248 28.738 0.035 0.000 1.053 48 Q HN 0.543 nan 8.270 nan 0.000 0.471 49 K N -1.647 118.769 120.400 0.026 0.000 2.258 49 K HA 0.718 5.018 4.320 -0.032 0.000 0.236 49 K C -0.600 176.015 176.600 0.025 0.000 1.008 49 K CA -0.918 55.383 56.287 0.022 0.000 0.869 49 K CB 1.143 33.654 32.500 0.019 0.000 1.171 49 K HN -0.102 nan 8.250 nan 0.000 0.447 50 A N 1.979 124.817 122.820 0.029 0.000 2.546 50 A HA 0.042 4.343 4.320 -0.032 0.000 0.243 50 A C 0.695 178.300 177.584 0.035 0.000 1.063 50 A CA -0.153 51.908 52.037 0.040 0.000 0.757 50 A CB -0.171 18.859 19.000 0.051 0.000 0.991 50 A HN 1.014 nan 8.150 nan 0.000 0.503 51 M N 2.624 122.247 119.600 0.040 0.000 2.556 51 M HA 0.174 4.635 4.480 -0.032 0.000 0.264 51 M C -0.172 176.133 176.300 0.009 0.000 1.163 51 M CA 0.412 55.719 55.300 0.013 0.000 1.186 51 M CB 0.010 32.611 32.600 0.000 0.000 1.321 51 M HN 0.555 nan 8.290 nan 0.000 0.485 52 L N 1.956 123.216 121.223 0.062 0.000 2.464 52 L HA 0.310 4.630 4.340 -0.032 0.000 0.264 52 L C -2.013 174.901 176.870 0.073 0.000 1.199 52 L CA -1.695 53.190 54.840 0.076 0.000 0.818 52 L CB -0.503 41.676 42.059 0.201 0.000 1.102 52 L HN 0.094 nan 8.230 nan 0.000 0.473 53 P HA 0.161 nan 4.420 nan 0.000 0.269 53 P C -2.506 174.842 177.300 0.079 0.000 1.209 53 P CA -1.020 62.121 63.100 0.068 0.000 0.776 53 P CB -0.185 31.566 31.700 0.085 0.000 0.876 54 P HA -0.083 nan 4.420 nan 0.000 0.265 54 P C 0.380 177.718 177.300 0.064 0.000 1.187 54 P CA 0.813 63.952 63.100 0.065 0.000 0.766 54 P CB -0.016 31.712 31.700 0.046 0.000 0.820 55 N N 0.520 119.267 118.700 0.078 0.000 2.778 55 N HA -0.210 4.510 4.740 -0.032 0.000 0.249 55 N C 0.843 176.383 175.510 0.051 0.000 1.069 55 N CA 1.374 54.466 53.050 0.070 0.000 0.831 55 N CB -1.633 36.881 38.487 0.045 0.000 1.142 55 N HN 0.406 nan 8.380 nan 0.000 0.573 56 S N -1.929 113.795 115.700 0.039 0.000 2.447 56 S HA -0.031 4.419 4.470 -0.032 0.000 0.233 56 S C 1.356 175.811 174.600 -0.241 0.000 1.006 56 S CA 0.785 58.930 58.200 -0.092 0.000 0.957 56 S CB -0.363 62.780 63.200 -0.096 0.000 0.773 56 S HN 0.372 nan 8.310 nan 0.000 0.507 57 F N 1.850 121.821 119.950 0.035 0.000 2.664 57 F HA 0.350 4.857 4.527 -0.033 0.000 0.303 57 F C 1.070 176.876 175.800 0.010 0.000 1.092 57 F CA -0.812 57.199 58.000 0.019 0.000 1.305 57 F CB 0.004 39.016 39.000 0.021 0.000 1.054 57 F HN 0.242 nan 8.300 nan 0.000 0.565 58 Q N 0.537 120.412 119.800 0.125 0.000 2.315 58 Q HA 0.295 4.616 4.340 -0.032 0.000 0.289 58 Q C 1.302 177.337 176.000 0.058 0.000 1.044 58 Q CA 1.177 57.028 55.803 0.080 0.000 0.920 58 Q CB 0.654 29.421 28.738 0.048 0.000 1.214 58 Q HN 0.518 nan 8.270 nan 0.000 0.392 59 G N 2.712 111.545 108.800 0.054 0.000 2.179 59 G HA2 -0.214 3.726 3.960 -0.032 0.000 0.260 59 G HA3 -0.214 3.726 3.960 -0.032 0.000 0.260 59 G C -0.359 174.571 174.900 0.051 0.000 0.977 59 G CA 0.254 45.377 45.100 0.039 0.000 0.641 59 G HN 0.537 nan 8.290 nan 0.000 0.533 60 K N 0.262 120.714 120.400 0.088 0.000 2.138 60 K HA 0.693 4.994 4.320 -0.032 0.000 0.263 60 K C -0.251 176.397 176.600 0.080 0.000 0.965 60 K CA -0.670 55.681 56.287 0.107 0.000 0.868 60 K CB 2.498 35.128 32.500 0.217 0.000 1.083 60 K HN 0.547 nan 8.250 nan 0.000 0.443 61 V N 1.027 120.972 119.914 0.050 0.000 2.417 61 V HA 0.717 4.818 4.120 -0.032 0.000 0.291 61 V C -1.016 175.085 176.094 0.011 0.000 1.024 61 V CA -0.541 61.775 62.300 0.026 0.000 0.861 61 V CB 1.275 33.107 31.823 0.016 0.000 0.985 61 V HN 0.829 nan 8.190 nan 0.000 0.436 62 A N 6.425 129.243 122.820 -0.003 0.000 2.342 62 A HA 0.839 5.140 4.320 -0.032 0.000 0.323 62 A C -1.227 176.386 177.584 0.049 0.000 1.125 62 A CA -0.534 51.488 52.037 -0.025 0.000 0.785 62 A CB 1.201 20.133 19.000 -0.112 0.000 1.221 62 A HN 1.164 nan 8.150 nan 0.000 0.463 63 F N 2.707 122.589 119.950 -0.113 0.000 2.449 63 F HA 0.734 5.242 4.527 -0.032 0.000 0.342 63 F C -1.083 174.667 175.800 -0.083 0.000 1.127 63 F CA -1.091 56.857 58.000 -0.086 0.000 0.975 63 F CB 1.269 40.219 39.000 -0.083 0.000 1.146 63 F HN 0.347 nan 8.300 nan 0.000 0.444 64 I N 5.269 125.419 120.570 -0.699 0.000 2.448 64 I HA 0.226 4.376 4.170 -0.032 0.000 0.281 64 I C -0.204 175.540 176.117 -0.622 0.000 1.027 64 I CA -0.542 60.450 61.300 -0.513 0.000 1.111 64 I CB 1.850 39.681 38.000 -0.282 0.000 1.236 64 I HN 0.653 nan 8.210 nan 0.000 0.452 65 T N 1.766 116.007 114.554 -0.521 0.000 2.919 65 T HA 0.459 4.789 4.350 -0.032 0.000 0.302 65 T C 1.202 175.788 174.700 -0.189 0.000 1.031 65 T CA 0.155 62.065 62.100 -0.317 0.000 1.127 65 T CB 1.186 69.974 68.868 -0.133 0.000 0.952 65 T HN 1.216 nan 8.240 nan 0.000 0.540 66 G N 1.871 110.587 108.800 -0.139 0.000 2.179 66 G HA2 -0.188 3.753 3.960 -0.032 0.000 0.257 66 G HA3 -0.188 3.753 3.960 -0.032 0.000 0.257 66 G C 0.916 175.753 174.900 -0.105 0.000 1.010 66 G CA 0.165 45.206 45.100 -0.098 0.000 0.736 66 G HN 1.477 nan 8.290 nan 0.000 0.513 67 G N -0.197 108.521 108.800 -0.137 0.000 2.776 67 G HA2 0.341 4.282 3.960 -0.032 0.000 0.209 67 G HA3 0.341 4.282 3.960 -0.032 0.000 0.209 67 G C 1.380 176.227 174.900 -0.089 0.000 1.145 67 G CA 1.154 46.177 45.100 -0.127 0.000 0.791 67 G HN 1.246 nan 8.290 nan 0.000 0.530 68 G N -0.320 108.437 108.800 -0.072 0.000 2.744 68 G HA2 0.317 4.258 3.960 -0.032 0.000 0.211 68 G HA3 0.317 4.258 3.960 -0.032 0.000 0.211 68 G C 0.752 175.626 174.900 -0.043 0.000 1.146 68 G CA 1.068 46.136 45.100 -0.053 0.000 0.787 68 G HN 0.617 nan 8.290 nan 0.000 0.534 69 T N -4.034 110.493 114.554 -0.044 0.000 2.865 69 T HA 0.617 4.947 4.350 -0.032 0.000 0.294 69 T C 1.081 175.760 174.700 -0.034 0.000 1.119 69 T CA 0.359 62.439 62.100 -0.033 0.000 1.007 69 T CB 1.816 70.668 68.868 -0.028 0.000 1.225 69 T HN 1.202 nan 8.240 nan 0.000 0.515 70 G N 0.954 109.740 108.800 -0.023 0.000 2.698 70 G HA2 -0.303 3.638 3.960 -0.032 0.000 0.337 70 G HA3 -0.303 3.638 3.960 -0.032 0.000 0.337 70 G C 0.730 175.615 174.900 -0.025 0.000 1.286 70 G CA 0.870 45.959 45.100 -0.018 0.000 1.000 70 G HN 0.888 nan 8.290 nan 0.000 0.547 71 L N 2.121 123.327 121.223 -0.028 0.000 2.093 71 L HA 0.191 4.512 4.340 -0.032 0.000 0.208 71 L C 3.317 180.151 176.870 -0.060 0.000 1.085 71 L CA 2.705 57.522 54.840 -0.039 0.000 0.755 71 L CB -1.252 40.785 42.059 -0.036 0.000 0.904 71 L HN 0.737 nan 8.230 nan 0.000 0.435 72 G N -0.967 107.794 108.800 -0.066 0.000 2.440 72 G HA2 -0.326 3.614 3.960 -0.032 0.000 0.218 72 G HA3 -0.326 3.614 3.960 -0.032 0.000 0.218 72 G C 1.769 176.618 174.900 -0.085 0.000 1.154 72 G CA 0.933 45.981 45.100 -0.087 0.000 0.767 72 G HN 0.356 nan 8.290 nan 0.000 0.552 73 K N 0.241 120.601 120.400 -0.066 0.000 2.057 73 K HA -0.001 4.300 4.320 -0.032 0.000 0.206 73 K C 2.651 179.217 176.600 -0.057 0.000 1.050 73 K CA 1.300 57.552 56.287 -0.059 0.000 0.935 73 K CB -0.562 31.912 32.500 -0.043 0.000 0.715 73 K HN 0.224 nan 8.250 nan 0.000 0.439 74 G N 1.007 109.776 108.800 -0.051 0.000 2.422 74 G HA2 -0.235 3.705 3.960 -0.032 0.000 0.218 74 G HA3 -0.235 3.705 3.960 -0.032 0.000 0.218 74 G C 1.445 176.305 174.900 -0.067 0.000 1.146 74 G CA 0.777 45.848 45.100 -0.048 0.000 0.769 74 G HN 0.219 nan 8.290 nan 0.000 0.547 75 M N 0.435 119.984 119.600 -0.085 0.000 2.132 75 M HA -0.050 4.411 4.480 -0.032 0.000 0.263 75 M C 2.810 179.034 176.300 -0.127 0.000 1.065 75 M CA 1.652 56.886 55.300 -0.111 0.000 1.122 75 M CB -0.577 31.950 32.600 -0.121 0.000 1.365 75 M HN 0.136 nan 8.290 nan 0.000 0.411 76 T N 0.073 114.558 114.554 -0.114 0.000 2.708 76 T HA -0.133 4.197 4.350 -0.032 0.000 0.266 76 T C 1.788 176.434 174.700 -0.090 0.000 1.037 76 T CA 1.961 63.994 62.100 -0.111 0.000 1.146 76 T CB -0.531 68.279 68.868 -0.096 0.000 0.865 76 T HN 0.398 nan 8.240 nan 0.000 0.435 77 T N 2.248 116.760 114.554 -0.070 0.000 2.684 77 T HA -0.070 4.260 4.350 -0.032 0.000 0.267 77 T C 1.894 176.565 174.700 -0.048 0.000 1.036 77 T CA 1.048 63.119 62.100 -0.049 0.000 1.148 77 T CB -0.475 68.372 68.868 -0.036 0.000 0.863 77 T HN 0.118 nan 8.240 nan 0.000 0.436 78 L N 0.656 121.843 121.223 -0.060 0.000 2.027 78 L HA 0.114 4.435 4.340 -0.032 0.000 0.206 78 L C 2.203 179.022 176.870 -0.084 0.000 1.074 78 L CA 1.490 56.300 54.840 -0.051 0.000 0.745 78 L CB -0.641 41.390 42.059 -0.046 0.000 0.898 78 L HN 0.233 nan 8.230 nan 0.000 0.433 79 L N -1.361 119.754 121.223 -0.180 0.000 2.042 79 L HA -0.224 4.096 4.340 -0.032 0.000 0.210 79 L C 2.687 179.464 176.870 -0.156 0.000 1.076 79 L CA 1.536 56.185 54.840 -0.320 0.000 0.749 79 L CB -0.763 41.046 42.059 -0.418 0.000 0.893 79 L HN 0.307 nan 8.230 nan 0.000 0.432 80 S N -0.504 115.142 115.700 -0.091 0.000 2.368 80 S HA -0.184 4.267 4.470 -0.032 0.000 0.224 80 S C 2.265 176.866 174.600 0.003 0.000 1.029 80 S CA 1.530 59.710 58.200 -0.033 0.000 0.988 80 S CB -0.198 62.985 63.200 -0.030 0.000 0.838 80 S HN 0.617 nan 8.310 nan 0.000 0.462 81 S N 1.053 116.754 115.700 0.002 0.000 2.399 81 S HA 0.019 4.470 4.470 -0.032 0.000 0.231 81 S C 1.622 176.257 174.600 0.058 0.000 1.022 81 S CA 0.977 59.192 58.200 0.025 0.000 0.983 81 S CB -0.592 62.619 63.200 0.018 0.000 0.803 81 S HN 0.549 nan 8.310 nan 0.000 0.480 82 L N 0.726 122.002 121.223 0.089 0.000 2.591 82 L HA 0.340 4.660 4.340 -0.032 0.000 0.228 82 L C 1.839 178.830 176.870 0.202 0.000 1.133 82 L CA 0.417 55.366 54.840 0.182 0.000 0.880 82 L CB -0.199 42.067 42.059 0.345 0.000 1.033 82 L HN 0.658 nan 8.230 nan 0.000 0.450 83 G N -0.532 108.347 108.800 0.132 0.000 2.192 83 G HA2 -0.189 3.752 3.960 -0.032 0.000 0.193 83 G HA3 -0.189 3.752 3.960 -0.032 0.000 0.193 83 G C 0.354 175.324 174.900 0.117 0.000 0.999 83 G CA -0.182 44.987 45.100 0.116 0.000 0.659 83 G HN 0.402 nan 8.290 nan 0.000 0.503 84 A N 0.042 122.927 122.820 0.108 0.000 2.407 84 A HA 0.641 4.941 4.320 -0.032 0.000 0.248 84 A C 0.558 178.157 177.584 0.024 0.000 1.082 84 A CA 0.774 52.849 52.037 0.062 0.000 0.785 84 A CB 0.466 19.428 19.000 -0.062 0.000 1.020 84 A HN 0.780 nan 8.150 nan 0.000 0.489 85 Q N 1.331 121.148 119.800 0.029 0.000 2.349 85 Q HA 0.408 4.728 4.340 -0.032 0.000 0.254 85 Q C -1.121 174.887 176.000 0.013 0.000 0.980 85 Q CA -0.444 55.372 55.803 0.023 0.000 0.924 85 Q CB 0.327 29.081 28.738 0.027 0.000 1.209 85 Q HN 0.770 nan 8.270 nan 0.000 0.445 86 C N 3.152 122.457 119.300 0.008 0.000 2.364 86 C HA 0.708 5.149 4.460 -0.032 0.000 0.356 86 C C -0.364 174.652 174.990 0.044 0.000 1.201 86 C CA -0.695 58.322 59.018 -0.002 0.000 2.227 86 C CB 1.069 28.784 27.740 -0.041 0.000 2.387 86 C HN 0.653 nan 8.230 nan 0.000 0.546 87 V N 3.958 123.905 119.914 0.055 0.000 2.482 87 V HA 0.448 4.548 4.120 -0.032 0.000 0.295 87 V C -0.260 175.834 176.094 -0.000 0.000 1.026 87 V CA -0.166 62.208 62.300 0.124 0.000 0.856 87 V CB 1.212 33.181 31.823 0.244 0.000 1.001 87 V HN 0.780 nan 8.190 nan 0.000 0.424 88 I N 2.077 122.630 120.570 -0.027 0.000 2.493 88 I HA 1.033 5.184 4.170 -0.032 0.000 0.298 88 I C -0.079 175.977 176.117 -0.102 0.000 0.998 88 I CA -0.656 60.553 61.300 -0.152 0.000 1.137 88 I CB 2.034 39.967 38.000 -0.112 0.000 1.310 88 I HN 0.589 nan 8.210 nan 0.000 0.445 89 A N 4.321 127.018 122.820 -0.205 0.000 2.398 89 A HA 0.901 5.202 4.320 -0.032 0.000 0.301 89 A C -0.381 177.165 177.584 -0.064 0.000 1.041 89 A CA 0.064 52.064 52.037 -0.063 0.000 0.711 89 A CB 1.507 20.549 19.000 0.070 0.000 1.240 89 A HN 1.170 nan 8.150 nan 0.000 0.420 90 S N 1.748 117.442 115.700 -0.010 0.000 2.714 90 S HA 0.479 4.930 4.470 -0.032 0.000 0.280 90 S C 0.378 174.986 174.600 0.013 0.000 1.200 90 S CA -0.524 57.672 58.200 -0.006 0.000 0.900 90 S CB 0.487 63.669 63.200 -0.030 0.000 1.235 90 S HN 0.621 nan 8.310 nan 0.000 0.512 91 R N 0.615 121.121 120.500 0.010 0.000 2.080 91 R HA 0.238 4.558 4.340 -0.032 0.000 0.222 91 R C 0.083 176.390 176.300 0.011 0.000 1.107 91 R CA 0.705 56.815 56.100 0.017 0.000 0.980 91 R CB -0.242 30.069 30.300 0.018 0.000 0.879 91 R HN 0.488 nan 8.270 nan 0.000 0.439 92 K N 1.461 121.863 120.400 0.003 0.000 2.171 92 K HA 0.051 4.351 4.320 -0.032 0.000 0.274 92 K C 0.470 177.068 176.600 -0.004 0.000 1.110 92 K CA -0.249 56.038 56.287 0.000 0.000 0.952 92 K CB 0.785 33.283 32.500 -0.003 0.000 1.309 92 K HN -0.044 nan 8.250 nan 0.000 0.414 93 M N 2.270 121.869 119.600 -0.001 0.000 2.202 93 M HA -0.219 4.242 4.480 -0.032 0.000 0.262 93 M C 1.445 177.737 176.300 -0.013 0.000 1.063 93 M CA 1.855 57.152 55.300 -0.005 0.000 1.097 93 M CB -0.319 32.281 32.600 -0.001 0.000 1.382 93 M HN 0.602 nan 8.290 nan 0.000 0.413 94 D N -1.006 119.388 120.400 -0.010 0.000 2.097 94 D HA -0.143 4.478 4.640 -0.032 0.000 0.195 94 D C 1.598 177.888 176.300 -0.016 0.000 0.989 94 D CA 1.911 55.904 54.000 -0.012 0.000 0.827 94 D CB -0.123 40.672 40.800 -0.008 0.000 0.966 94 D HN 0.275 nan 8.370 nan 0.000 0.456 95 V N 0.093 119.998 119.914 -0.015 0.000 2.453 95 V HA -0.111 3.990 4.120 -0.032 0.000 0.247 95 V C 2.505 178.584 176.094 -0.025 0.000 1.048 95 V CA 0.930 63.219 62.300 -0.018 0.000 1.049 95 V CB -0.558 31.255 31.823 -0.017 0.000 0.672 95 V HN 0.232 nan 8.190 nan 0.000 0.457 96 L N 0.112 121.319 121.223 -0.026 0.000 1.976 96 L HA -0.134 4.186 4.340 -0.032 0.000 0.209 96 L C 2.516 179.363 176.870 -0.039 0.000 1.071 96 L CA 1.929 56.750 54.840 -0.032 0.000 0.746 96 L CB -0.833 41.211 42.059 -0.026 0.000 0.890 96 L HN 0.177 nan 8.230 nan 0.000 0.432 97 K N -0.872 119.504 120.400 -0.040 0.000 2.032 97 K HA -0.171 4.129 4.320 -0.032 0.000 0.209 97 K C 2.008 178.582 176.600 -0.043 0.000 1.048 97 K CA 1.502 57.759 56.287 -0.051 0.000 0.927 97 K CB -0.507 31.964 32.500 -0.048 0.000 0.712 97 K HN 0.417 nan 8.250 nan 0.000 0.441 98 A N 0.810 123.611 122.820 -0.032 0.000 1.883 98 A HA -0.184 4.116 4.320 -0.032 0.000 0.217 98 A C 2.374 179.941 177.584 -0.028 0.000 1.186 98 A CA 2.355 54.376 52.037 -0.027 0.000 0.624 98 A CB -0.981 18.006 19.000 -0.021 0.000 0.822 98 A HN 0.303 nan 8.150 nan 0.000 0.444 99 T N -0.277 114.259 114.554 -0.030 0.000 2.777 99 T HA 0.072 4.403 4.350 -0.032 0.000 0.266 99 T C 2.232 176.911 174.700 -0.034 0.000 1.040 99 T CA 1.455 63.536 62.100 -0.031 0.000 1.141 99 T CB -0.403 68.444 68.868 -0.035 0.000 0.868 99 T HN 0.595 nan 8.240 nan 0.000 0.444 100 A N 1.219 124.015 122.820 -0.040 0.000 1.908 100 A HA -0.142 4.159 4.320 -0.032 0.000 0.218 100 A C 2.149 179.710 177.584 -0.038 0.000 1.181 100 A CA 1.896 53.907 52.037 -0.043 0.000 0.627 100 A CB -0.537 18.427 19.000 -0.060 0.000 0.818 100 A HN 0.526 nan 8.150 nan 0.000 0.445 101 E N -0.967 119.210 120.200 -0.039 0.000 2.072 101 E HA -0.175 4.156 4.350 -0.032 0.000 0.190 101 E C 2.295 178.881 176.600 -0.022 0.000 0.982 101 E CA 1.039 57.420 56.400 -0.032 0.000 0.803 101 E CB -0.127 29.553 29.700 -0.032 0.000 0.755 101 E HN 0.690 nan 8.360 nan 0.000 0.453 102 Q N 0.372 120.158 119.800 -0.022 0.000 2.084 102 Q HA -0.193 4.127 4.340 -0.032 0.000 0.202 102 Q C 2.106 178.096 176.000 -0.016 0.000 0.978 102 Q CA 1.334 57.127 55.803 -0.017 0.000 0.844 102 Q CB -0.006 28.721 28.738 -0.018 0.000 0.898 102 Q HN 0.355 nan 8.270 nan 0.000 0.426 103 I N -0.171 120.388 120.570 -0.019 0.000 2.353 103 I HA -0.190 3.961 4.170 -0.032 0.000 0.248 103 I C 2.475 178.585 176.117 -0.012 0.000 1.119 103 I CA 0.500 61.789 61.300 -0.017 0.000 1.417 103 I CB -0.226 37.759 38.000 -0.025 0.000 1.078 103 I HN 0.052 nan 8.210 nan 0.000 0.421 104 S N 0.699 116.392 115.700 -0.012 0.000 2.374 104 S HA -0.209 4.242 4.470 -0.032 0.000 0.227 104 S C 2.219 176.817 174.600 -0.003 0.000 1.037 104 S CA 2.089 60.285 58.200 -0.006 0.000 1.024 104 S CB -0.271 62.923 63.200 -0.010 0.000 0.861 104 S HN 0.647 nan 8.310 nan 0.000 0.456 105 S N 0.402 116.098 115.700 -0.006 0.000 2.446 105 S HA 0.033 4.484 4.470 -0.032 0.000 0.225 105 S C 1.805 176.405 174.600 -0.001 0.000 1.016 105 S CA 0.500 58.698 58.200 -0.003 0.000 0.943 105 S CB -0.342 62.855 63.200 -0.005 0.000 0.786 105 S HN 0.512 nan 8.310 nan 0.000 0.508 106 Q N 1.166 120.964 119.800 -0.003 0.000 2.172 106 Q HA -0.086 4.235 4.340 -0.032 0.000 0.200 106 Q C 2.043 178.045 176.000 0.003 0.000 0.964 106 Q CA 1.787 57.590 55.803 -0.001 0.000 0.855 106 Q CB -0.115 28.621 28.738 -0.004 0.000 0.918 106 Q HN 0.883 nan 8.270 nan 0.000 0.444 107 T N -5.947 108.609 114.554 0.003 0.000 3.000 107 T HA 0.302 4.633 4.350 -0.032 0.000 0.248 107 T C 1.285 175.992 174.700 0.012 0.000 1.034 107 T CA 0.705 62.810 62.100 0.008 0.000 1.060 107 T CB 0.843 69.716 68.868 0.007 0.000 0.983 107 T HN 0.379 nan 8.240 nan 0.000 0.482 108 G N 1.760 110.566 108.800 0.009 0.000 2.175 108 G HA2 -0.194 3.746 3.960 -0.032 0.000 0.244 108 G HA3 -0.194 3.746 3.960 -0.032 0.000 0.244 108 G C -0.205 174.704 174.900 0.014 0.000 0.982 108 G CA -0.100 45.007 45.100 0.011 0.000 0.641 108 G HN 0.642 nan 8.290 nan 0.000 0.527 109 N N 0.923 119.632 118.700 0.015 0.000 2.362 109 N HA 0.428 5.149 4.740 -0.032 0.000 0.298 109 N C 0.039 175.559 175.510 0.017 0.000 1.048 109 N CA -0.469 52.592 53.050 0.019 0.000 0.858 109 N CB 1.313 39.814 38.487 0.023 0.000 1.218 109 N HN 0.642 nan 8.380 nan 0.000 0.488 110 K N -0.169 120.246 120.400 0.024 0.000 2.379 110 K HA 0.312 4.612 4.320 -0.032 0.000 0.284 110 K C -0.520 176.103 176.600 0.039 0.000 1.044 110 K CA -0.458 55.848 56.287 0.031 0.000 0.974 110 K CB 0.427 32.955 32.500 0.047 0.000 0.962 110 K HN 0.090 nan 8.250 nan 0.000 0.474 111 V N 3.885 123.815 119.914 0.027 0.000 2.398 111 V HA 0.102 4.203 4.120 -0.032 0.000 0.286 111 V C -0.040 176.081 176.094 0.045 0.000 1.026 111 V CA -0.825 61.493 62.300 0.031 0.000 0.868 111 V CB 0.896 32.717 31.823 -0.004 0.000 0.982 111 V HN 0.761 nan 8.190 nan 0.000 0.443 112 H N 3.341 122.410 119.070 -0.001 0.000 2.473 112 H HA 0.670 5.207 4.556 -0.032 0.000 0.327 112 H C -0.209 175.123 175.328 0.008 0.000 1.105 112 H CA -0.193 55.859 56.048 0.008 0.000 1.280 112 H CB 1.932 31.705 29.762 0.019 0.000 1.450 112 H HN 0.785 nan 8.280 nan 0.000 0.492 113 A N 6.331 129.071 122.820 -0.134 0.000 2.292 113 A HA 0.550 4.851 4.320 -0.032 0.000 0.319 113 A C -0.461 177.162 177.584 0.066 0.000 1.206 113 A CA -0.601 51.419 52.037 -0.028 0.000 0.835 113 A CB 0.294 19.247 19.000 -0.078 0.000 1.164 113 A HN 0.680 nan 8.150 nan 0.000 0.505 114 I N 1.691 122.333 120.570 0.120 0.000 2.499 114 I HA 0.246 4.397 4.170 -0.032 0.000 0.288 114 I C 0.006 176.179 176.117 0.093 0.000 1.048 114 I CA -0.409 60.975 61.300 0.140 0.000 1.062 114 I CB 2.111 40.234 38.000 0.204 0.000 1.238 114 I HN 0.778 nan 8.210 nan 0.000 0.426 115 Q N 4.857 124.698 119.800 0.069 0.000 2.297 115 Q HA 0.335 4.656 4.340 -0.032 0.000 0.267 115 Q C -1.252 174.791 176.000 0.071 0.000 1.006 115 Q CA 0.120 55.956 55.803 0.054 0.000 0.896 115 Q CB 1.276 30.037 28.738 0.038 0.000 1.186 115 Q HN 0.759 nan 8.270 nan 0.000 0.392 116 C N 4.459 123.802 119.300 0.072 0.000 2.832 116 C HA 0.249 4.689 4.460 -0.032 0.000 0.383 116 C C -1.432 173.605 174.990 0.078 0.000 1.046 116 C CA -0.845 58.226 59.018 0.089 0.000 1.242 116 C CB 1.514 29.338 27.740 0.142 0.000 1.693 116 C HN 0.900 nan 8.230 nan 0.000 0.497 117 D N 3.242 123.687 120.400 0.076 0.000 2.347 117 D HA 0.213 4.834 4.640 -0.032 0.000 0.235 117 D C 1.375 177.742 176.300 0.112 0.000 1.149 117 D CA 0.014 54.061 54.000 0.078 0.000 0.850 117 D CB 1.796 42.637 40.800 0.067 0.000 1.061 117 D HN 0.642 nan 8.370 nan 0.000 0.487 118 V N 3.484 123.470 119.914 0.120 0.000 2.720 118 V HA -0.176 3.924 4.120 -0.032 0.000 0.256 118 V C 1.987 178.228 176.094 0.246 0.000 1.082 118 V CA 1.364 63.766 62.300 0.171 0.000 1.101 118 V CB -0.820 31.083 31.823 0.133 0.000 0.693 118 V HN 0.587 nan 8.190 nan 0.000 0.479 119 R N 1.430 122.048 120.500 0.196 0.000 2.307 119 R HA 0.063 4.383 4.340 -0.032 0.000 0.199 119 R C 0.303 176.811 176.300 0.346 0.000 1.000 119 R CA 0.969 57.229 56.100 0.266 0.000 1.023 119 R CB -0.462 29.926 30.300 0.145 0.000 0.908 119 R HN 0.583 nan 8.270 nan 0.000 0.473 120 D N 1.155 121.684 120.400 0.215 0.000 2.392 120 D HA 0.240 4.861 4.640 -0.032 0.000 0.228 120 D C -1.935 174.362 176.300 -0.005 0.000 1.074 120 D CA -2.812 51.242 54.000 0.089 0.000 0.838 120 D CB 2.091 42.926 40.800 0.059 0.000 1.067 120 D HN -0.192 nan 8.370 nan 0.000 0.511 121 P HA -0.074 nan 4.420 nan 0.000 0.217 121 P C 0.512 177.718 177.300 -0.157 0.000 1.150 121 P CA 0.742 63.616 63.100 -0.376 0.000 0.832 121 P CB 0.347 31.668 31.700 -0.632 0.000 0.787 122 D N -1.396 118.940 120.400 -0.106 0.000 2.117 122 D HA -0.083 4.538 4.640 -0.032 0.000 0.198 122 D C 1.968 178.254 176.300 -0.024 0.000 0.982 122 D CA 1.098 55.063 54.000 -0.058 0.000 0.828 122 D CB -0.630 40.144 40.800 -0.043 0.000 0.967 122 D HN 0.139 nan 8.370 nan 0.000 0.464 123 M N 0.168 119.767 119.600 -0.002 0.000 2.117 123 M HA -0.140 4.320 4.480 -0.032 0.000 0.262 123 M C 2.163 178.488 176.300 0.040 0.000 1.065 123 M CA 0.850 56.165 55.300 0.026 0.000 1.114 123 M CB 0.044 32.671 32.600 0.046 0.000 1.361 123 M HN -0.094 nan 8.290 nan 0.000 0.408 124 V N 0.099 120.043 119.914 0.050 0.000 2.295 124 V HA -0.322 3.779 4.120 -0.032 0.000 0.246 124 V C 2.286 178.388 176.094 0.013 0.000 1.049 124 V CA 1.925 64.268 62.300 0.071 0.000 1.024 124 V CB -0.818 31.078 31.823 0.122 0.000 0.648 124 V HN 0.554 nan 8.190 nan 0.000 0.447 125 Q N -0.009 119.783 119.800 -0.013 0.000 2.112 125 Q HA -0.268 4.053 4.340 -0.032 0.000 0.206 125 Q C 2.135 178.111 176.000 -0.039 0.000 0.987 125 Q CA 2.307 58.090 55.803 -0.033 0.000 0.858 125 Q CB -0.217 28.496 28.738 -0.042 0.000 0.905 125 Q HN 0.775 nan 8.270 nan 0.000 0.420 126 N N -1.190 117.496 118.700 -0.023 0.000 2.142 126 N HA -0.109 4.612 4.740 -0.032 0.000 0.186 126 N C 1.644 177.139 175.510 -0.025 0.000 1.023 126 N CA 1.505 54.543 53.050 -0.020 0.000 0.852 126 N CB 0.011 38.496 38.487 -0.002 0.000 0.998 126 N HN 0.163 nan 8.380 nan 0.000 0.424 127 T N 0.602 115.151 114.554 -0.009 0.000 2.777 127 T HA -0.062 4.269 4.350 -0.032 0.000 0.266 127 T C 2.185 176.811 174.700 -0.124 0.000 1.040 127 T CA 0.691 62.792 62.100 0.002 0.000 1.141 127 T CB -0.225 68.701 68.868 0.097 0.000 0.868 127 T HN -0.006 nan 8.240 nan 0.000 0.444 128 V N 1.553 121.358 119.914 -0.181 0.000 2.295 128 V HA -0.175 3.925 4.120 -0.032 0.000 0.246 128 V C 2.774 178.745 176.094 -0.206 0.000 1.049 128 V CA 2.019 64.158 62.300 -0.268 0.000 1.024 128 V CB -0.929 30.779 31.823 -0.193 0.000 0.648 128 V HN 0.563 nan 8.190 nan 0.000 0.447 129 S N -0.574 115.044 115.700 -0.138 0.000 2.359 129 S HA -0.303 4.147 4.470 -0.032 0.000 0.224 129 S C 2.084 176.605 174.600 -0.131 0.000 1.035 129 S CA 2.210 60.336 58.200 -0.123 0.000 1.018 129 S CB -0.377 62.775 63.200 -0.081 0.000 0.876 129 S HN 0.681 nan 8.310 nan 0.000 0.448 130 E N 0.025 120.162 120.200 -0.106 0.000 2.106 130 E HA -0.142 4.188 4.350 -0.032 0.000 0.192 130 E C 2.149 178.655 176.600 -0.158 0.000 0.984 130 E CA 1.268 57.605 56.400 -0.104 0.000 0.806 130 E CB -0.257 29.416 29.700 -0.045 0.000 0.750 130 E HN 0.588 nan 8.360 nan 0.000 0.458 131 L N 0.816 121.942 121.223 -0.162 0.000 2.042 131 L HA -0.186 4.135 4.340 -0.032 0.000 0.210 131 L C 2.044 178.789 176.870 -0.208 0.000 1.076 131 L CA 1.686 56.420 54.840 -0.177 0.000 0.749 131 L CB -0.296 41.608 42.059 -0.259 0.000 0.893 131 L HN 0.121 nan 8.230 nan 0.000 0.432 132 I N -0.780 119.640 120.570 -0.250 0.000 2.394 132 I HA -0.234 3.917 4.170 -0.032 0.000 0.251 132 I C 2.397 178.376 176.117 -0.231 0.000 1.136 132 I CA 1.204 62.315 61.300 -0.316 0.000 1.425 132 I CB -0.256 37.479 38.000 -0.441 0.000 1.079 132 I HN 0.258 nan 8.210 nan 0.000 0.425 133 K N 0.358 120.646 120.400 -0.186 0.000 2.021 133 K HA -0.096 4.205 4.320 -0.032 0.000 0.205 133 K C 1.994 178.507 176.600 -0.144 0.000 1.047 133 K CA 1.544 57.746 56.287 -0.143 0.000 0.943 133 K CB -0.134 32.297 32.500 -0.115 0.000 0.725 133 K HN 0.274 nan 8.250 nan 0.000 0.439 134 V N -2.521 117.270 119.914 -0.205 0.000 2.871 134 V HA 0.122 4.222 4.120 -0.032 0.000 0.256 134 V C 1.468 177.459 176.094 -0.171 0.000 1.082 134 V CA 1.560 63.713 62.300 -0.245 0.000 1.105 134 V CB 0.197 31.666 31.823 -0.591 0.000 0.713 134 V HN 0.225 nan 8.190 nan 0.000 0.473 135 A N -0.844 121.887 122.820 -0.148 0.000 1.878 135 A HA 0.724 5.025 4.320 -0.032 0.000 0.201 135 A C 1.291 178.832 177.584 -0.072 0.000 1.684 135 A CA 0.924 52.909 52.037 -0.087 0.000 1.113 135 A CB 0.520 19.482 19.000 -0.064 0.000 1.131 135 A HN 1.875 nan 8.150 nan 0.000 0.472 136 G N -1.198 107.533 108.800 -0.115 0.000 2.408 136 G HA2 0.167 4.108 3.960 -0.032 0.000 0.682 136 G HA3 0.167 4.108 3.960 -0.032 0.000 0.682 136 G C -0.953 173.856 174.900 -0.151 0.000 1.303 136 G CA -0.454 44.576 45.100 -0.117 0.000 0.966 136 G HN 0.694 nan 8.290 nan 0.000 0.560 137 H N 1.759 120.791 119.070 -0.063 0.000 2.964 137 H HA 0.361 4.897 4.556 -0.032 0.000 0.328 137 H C -1.556 173.732 175.328 -0.067 0.000 1.030 137 H CA 0.686 56.691 56.048 -0.073 0.000 1.445 137 H CB 0.668 30.393 29.762 -0.062 0.000 1.449 137 H HN 0.440 nan 8.280 nan 0.000 0.581 138 P HA 0.028 nan 4.420 nan 0.000 0.275 138 P C -0.473 176.805 177.300 -0.037 0.000 1.227 138 P CA -0.299 62.787 63.100 -0.025 0.000 0.781 138 P CB 1.047 32.705 31.700 -0.070 0.000 0.906 139 N N 1.118 119.801 118.700 -0.027 0.000 2.392 139 N HA 0.150 4.871 4.740 -0.032 0.000 0.177 139 N C 0.054 175.517 175.510 -0.078 0.000 1.066 139 N CA 0.431 53.463 53.050 -0.030 0.000 0.895 139 N CB -0.038 38.463 38.487 0.022 0.000 0.988 139 N HN 0.374 nan 8.380 nan 0.000 0.457 140 I N 0.602 121.108 120.570 -0.107 0.000 2.499 140 I HA 0.299 4.449 4.170 -0.032 0.000 0.288 140 I C -1.261 174.727 176.117 -0.215 0.000 1.048 140 I CA -0.810 60.398 61.300 -0.153 0.000 1.062 140 I CB 2.490 40.439 38.000 -0.086 0.000 1.238 140 I HN -0.311 nan 8.210 nan 0.000 0.426 141 V N 7.249 126.935 119.914 -0.381 0.000 2.483 141 V HA 0.510 4.611 4.120 -0.032 0.000 0.297 141 V C -0.259 175.736 176.094 -0.165 0.000 1.027 141 V CA -0.428 61.679 62.300 -0.321 0.000 0.855 141 V CB 1.834 33.186 31.823 -0.785 0.000 0.995 141 V HN 0.469 nan 8.190 nan 0.000 0.424 142 I N 4.519 125.050 120.570 -0.064 0.000 2.411 142 I HA 0.411 4.561 4.170 -0.032 0.000 0.284 142 I C -0.184 175.919 176.117 -0.023 0.000 1.012 142 I CA -0.412 60.856 61.300 -0.052 0.000 1.119 142 I CB 1.501 39.439 38.000 -0.104 0.000 1.261 142 I HN 0.513 nan 8.210 nan 0.000 0.448 143 N N 5.408 124.136 118.700 0.046 0.000 2.521 143 N HA 0.098 4.819 4.740 -0.032 0.000 0.236 143 N C 0.303 175.813 175.510 0.000 0.000 1.067 143 N CA 0.117 53.199 53.050 0.053 0.000 0.939 143 N CB 1.028 39.587 38.487 0.121 0.000 1.201 143 N HN 0.645 nan 8.380 nan 0.000 0.511 144 N N 1.172 119.848 118.700 -0.039 0.000 2.297 144 N HA 0.071 4.791 4.740 -0.032 0.000 0.208 144 N C 0.032 175.508 175.510 -0.056 0.000 1.176 144 N CA -0.248 52.768 53.050 -0.055 0.000 0.882 144 N CB 0.426 38.865 38.487 -0.080 0.000 1.134 144 N HN 0.378 nan 8.380 nan 0.000 0.489 145 A N 0.584 123.372 122.820 -0.053 0.000 2.546 145 A HA 0.541 4.842 4.320 -0.032 0.000 0.243 145 A C 0.134 177.688 177.584 -0.050 0.000 1.063 145 A CA 0.532 52.540 52.037 -0.048 0.000 0.757 145 A CB -0.235 18.745 19.000 -0.033 0.000 0.991 145 A HN 0.479 nan 8.150 nan 0.000 0.503 146 A N 1.566 124.350 122.820 -0.060 0.000 2.609 146 A HA 0.878 5.178 4.320 -0.032 0.000 0.291 146 A C -0.119 177.406 177.584 -0.099 0.000 1.096 146 A CA -0.034 51.956 52.037 -0.078 0.000 0.684 146 A CB 1.165 20.120 19.000 -0.074 0.000 1.282 146 A HN 2.141 nan 8.150 nan 0.000 0.412 147 G N -0.042 108.671 108.800 -0.145 0.000 2.619 147 G HA2 0.604 4.544 3.960 -0.032 0.000 0.296 147 G HA3 0.604 4.544 3.960 -0.032 0.000 0.296 147 G C -1.601 173.124 174.900 -0.291 0.000 1.334 147 G CA -0.572 44.397 45.100 -0.219 0.000 0.934 147 G HN 0.841 nan 8.290 nan 0.000 0.476 148 N N -0.996 117.473 118.700 -0.385 0.000 2.504 148 N HA 0.545 5.265 4.740 -0.032 0.000 0.268 148 N C -1.863 173.385 175.510 -0.436 0.000 1.184 148 N CA -0.685 52.150 53.050 -0.358 0.000 0.875 148 N CB 1.714 40.136 38.487 -0.107 0.000 1.630 148 N HN 0.318 nan 8.380 nan 0.000 0.486 149 F N 1.543 121.482 119.950 -0.018 0.000 2.495 149 F HA 0.595 5.102 4.527 -0.034 0.000 0.327 149 F C 0.247 176.047 175.800 -0.000 0.000 1.103 149 F CA -0.966 57.029 58.000 -0.007 0.000 0.949 149 F CB 1.745 40.744 39.000 -0.003 0.000 1.142 149 F HN 0.191 nan 8.300 nan 0.000 0.457 150 I N 2.678 123.368 120.570 0.200 0.000 2.328 150 I HA 0.423 4.573 4.170 -0.032 0.000 0.287 150 I C -0.274 175.925 176.117 0.137 0.000 1.012 150 I CA 0.011 61.388 61.300 0.128 0.000 1.195 150 I CB 1.313 39.344 38.000 0.052 0.000 1.350 150 I HN 0.512 nan 8.210 nan 0.000 0.464 151 S N 7.055 122.873 115.700 0.196 0.000 2.543 151 S HA 0.516 4.967 4.470 -0.032 0.000 0.274 151 S C -2.905 171.879 174.600 0.306 0.000 1.149 151 S CA -1.120 57.192 58.200 0.188 0.000 0.866 151 S CB 1.790 65.050 63.200 0.101 0.000 1.111 151 S HN 0.127 nan 8.310 nan 0.000 0.457 152 P HA 0.148 nan 4.420 nan 0.000 0.262 152 P C 0.645 177.998 177.300 0.088 0.000 1.182 152 P CA 0.147 63.390 63.100 0.238 0.000 0.761 152 P CB 0.314 32.142 31.700 0.215 0.000 0.795 153 T N 1.650 116.204 114.554 -0.000 0.000 2.833 153 T HA -0.161 4.169 4.350 -0.032 0.000 0.269 153 T C 1.432 176.160 174.700 0.046 0.000 1.054 153 T CA 1.338 63.465 62.100 0.045 0.000 1.135 153 T CB -0.351 68.527 68.868 0.018 0.000 0.869 153 T HN 0.600 nan 8.240 nan 0.000 0.466 154 E N 1.682 121.892 120.200 0.016 0.000 2.409 154 E HA -0.146 4.184 4.350 -0.032 0.000 0.198 154 E C 1.596 178.205 176.600 0.016 0.000 1.024 154 E CA 0.693 57.099 56.400 0.010 0.000 0.861 154 E CB -0.189 29.512 29.700 0.001 0.000 0.788 154 E HN 0.454 nan 8.360 nan 0.000 0.521 155 R N 0.688 121.204 120.500 0.026 0.000 2.300 155 R HA 0.296 4.617 4.340 -0.032 0.000 0.199 155 R C 0.733 177.029 176.300 -0.007 0.000 0.920 155 R CA -0.060 56.045 56.100 0.009 0.000 1.046 155 R CB 0.154 30.460 30.300 0.010 0.000 0.984 155 R HN 0.166 nan 8.270 nan 0.000 0.493 156 L N 2.399 123.635 121.223 0.022 0.000 2.349 156 L HA 0.129 4.450 4.340 -0.032 0.000 0.275 156 L C 0.822 177.715 176.870 0.038 0.000 1.115 156 L CA -0.381 54.477 54.840 0.030 0.000 0.820 156 L CB 1.196 43.339 42.059 0.139 0.000 1.135 156 L HN 0.051 nan 8.230 nan 0.000 0.445 157 S N 2.133 117.845 115.700 0.020 0.000 2.617 157 S HA 0.313 4.764 4.470 -0.032 0.000 0.269 157 S C -1.875 172.781 174.600 0.093 0.000 1.292 157 S CA -1.189 57.032 58.200 0.035 0.000 1.010 157 S CB 1.138 64.346 63.200 0.014 0.000 0.944 157 S HN 0.403 nan 8.310 nan 0.000 0.536 158 P HA -0.117 nan 4.420 nan 0.000 0.216 158 P C 1.127 178.526 177.300 0.164 0.000 1.153 158 P CA 1.169 64.324 63.100 0.092 0.000 0.858 158 P CB -0.056 31.663 31.700 0.031 0.000 0.789 159 N N -0.787 117.986 118.700 0.123 0.000 2.166 159 N HA -0.107 4.613 4.740 -0.032 0.000 0.186 159 N C 1.695 177.317 175.510 0.188 0.000 1.019 159 N CA 1.505 54.636 53.050 0.135 0.000 0.856 159 N CB -0.804 37.737 38.487 0.089 0.000 0.993 159 N HN 0.058 nan 8.380 nan 0.000 0.426 160 A N 1.092 124.020 122.820 0.180 0.000 1.902 160 A HA -0.159 4.142 4.320 -0.032 0.000 0.217 160 A C 2.099 179.925 177.584 0.402 0.000 1.181 160 A CA 1.051 53.243 52.037 0.257 0.000 0.623 160 A CB -1.022 17.972 19.000 -0.011 0.000 0.818 160 A HN 0.551 nan 8.150 nan 0.000 0.443 161 W N 1.036 122.431 121.300 0.159 0.000 2.354 161 W HA -0.174 4.465 4.660 -0.035 0.000 0.315 161 W C 2.030 178.611 176.519 0.103 0.000 1.206 161 W CA 2.188 59.612 57.345 0.131 0.000 1.290 161 W CB -0.530 28.973 29.460 0.071 0.000 1.152 161 W HN 0.370 nan 8.180 nan 0.000 0.489 162 K N -0.224 120.441 120.400 0.442 0.000 2.103 162 K HA -0.179 4.121 4.320 -0.032 0.000 0.207 162 K C 2.011 178.691 176.600 0.132 0.000 1.048 162 K CA 2.252 58.716 56.287 0.295 0.000 0.930 162 K CB -0.310 32.331 32.500 0.234 0.000 0.716 162 K HN 0.004 nan 8.250 nan 0.000 0.444 163 T N 1.874 116.510 114.554 0.136 0.000 2.665 163 T HA -0.161 4.169 4.350 -0.032 0.000 0.268 163 T C 1.756 176.439 174.700 -0.029 0.000 1.035 163 T CA 1.416 63.566 62.100 0.084 0.000 1.151 163 T CB -0.079 68.888 68.868 0.165 0.000 0.862 163 T HN 0.130 nan 8.240 nan 0.000 0.438 164 I N 1.547 122.052 120.570 -0.109 0.000 2.202 164 I HA -0.103 4.048 4.170 -0.032 0.000 0.242 164 I C 2.670 178.663 176.117 -0.206 0.000 1.091 164 I CA 1.432 62.589 61.300 -0.238 0.000 1.368 164 I CB -1.951 35.836 38.000 -0.355 0.000 1.058 164 I HN 0.261 nan 8.210 nan 0.000 0.410 165 T N 0.957 115.385 114.554 -0.210 0.000 2.720 165 T HA -0.182 4.148 4.350 -0.032 0.000 0.268 165 T C 1.534 176.183 174.700 -0.085 0.000 1.037 165 T CA 1.653 63.674 62.100 -0.131 0.000 1.144 165 T CB -0.260 68.599 68.868 -0.014 0.000 0.864 165 T HN 0.263 nan 8.240 nan 0.000 0.444 166 D N 0.868 121.241 120.400 -0.045 0.000 2.097 166 D HA -0.010 4.611 4.640 -0.032 0.000 0.195 166 D C 2.091 178.354 176.300 -0.062 0.000 0.989 166 D CA 0.863 54.845 54.000 -0.031 0.000 0.827 166 D CB -0.365 40.456 40.800 0.035 0.000 0.966 166 D HN 0.372 nan 8.370 nan 0.000 0.456 167 I N 0.106 120.640 120.570 -0.060 0.000 2.163 167 I HA -0.194 3.956 4.170 -0.032 0.000 0.240 167 I C 2.395 178.465 176.117 -0.078 0.000 1.081 167 I CA 0.601 61.867 61.300 -0.057 0.000 1.353 167 I CB -0.167 37.790 38.000 -0.071 0.000 1.054 167 I HN -0.113 nan 8.210 nan 0.000 0.407 168 V N 0.367 120.219 119.914 -0.103 0.000 2.273 168 V HA -0.201 3.899 4.120 -0.032 0.000 0.242 168 V C 2.165 178.197 176.094 -0.103 0.000 1.035 168 V CA 1.527 63.767 62.300 -0.099 0.000 1.013 168 V CB -0.469 31.286 31.823 -0.114 0.000 0.652 168 V HN 0.294 nan 8.190 nan 0.000 0.452 169 L N 0.477 121.626 121.223 -0.123 0.000 2.071 169 L HA 0.051 4.372 4.340 -0.032 0.000 0.201 169 L C 2.175 178.911 176.870 -0.222 0.000 1.076 169 L CA 1.822 56.581 54.840 -0.136 0.000 0.755 169 L CB -1.123 40.872 42.059 -0.107 0.000 0.915 169 L HN 0.246 nan 8.230 nan 0.000 0.445 170 N N 0.179 118.695 118.700 -0.305 0.000 2.166 170 N HA -0.109 4.612 4.740 -0.032 0.000 0.186 170 N C 1.729 176.727 175.510 -0.853 0.000 1.019 170 N CA 1.332 53.979 53.050 -0.671 0.000 0.856 170 N CB -0.638 37.480 38.487 -0.615 0.000 0.993 170 N HN 0.547 nan 8.380 nan 0.000 0.426 171 G N 0.337 108.921 108.800 -0.360 0.000 2.421 171 G HA2 -0.221 3.720 3.960 -0.032 0.000 0.216 171 G HA3 -0.221 3.720 3.960 -0.032 0.000 0.216 171 G C 1.634 176.513 174.900 -0.034 0.000 1.171 171 G CA 1.329 46.361 45.100 -0.114 0.000 0.775 171 G HN 0.246 nan 8.290 nan 0.000 0.543 172 T N 1.544 116.067 114.554 -0.052 0.000 2.746 172 T HA 0.013 4.344 4.350 -0.032 0.000 0.267 172 T C 2.804 177.525 174.700 0.035 0.000 1.039 172 T CA 1.546 63.661 62.100 0.026 0.000 1.142 172 T CB -0.354 68.518 68.868 0.008 0.000 0.866 172 T HN 0.373 nan 8.240 nan 0.000 0.444 173 A N 0.819 123.581 122.820 -0.096 0.000 1.877 173 A HA -0.013 4.288 4.320 -0.032 0.000 0.216 173 A C 2.057 179.705 177.584 0.108 0.000 1.186 173 A CA 1.348 53.340 52.037 -0.075 0.000 0.620 173 A CB -1.052 17.818 19.000 -0.217 0.000 0.822 173 A HN 0.590 nan 8.150 nan 0.000 0.443 174 F N -0.385 119.614 119.950 0.081 0.000 2.134 174 F HA -0.171 4.337 4.527 -0.031 0.000 0.299 174 F C 2.449 178.320 175.800 0.118 0.000 1.097 174 F CA 0.812 58.864 58.000 0.088 0.000 1.264 174 F CB -0.302 38.741 39.000 0.072 0.000 1.001 174 F HN 0.039 nan 8.300 nan 0.000 0.479 175 V N -0.149 119.962 119.914 0.328 0.000 2.295 175 V HA -0.294 3.807 4.120 -0.032 0.000 0.246 175 V C 2.212 178.500 176.094 0.324 0.000 1.049 175 V CA 2.407 64.884 62.300 0.294 0.000 1.024 175 V CB -0.931 31.088 31.823 0.328 0.000 0.648 175 V HN 0.387 nan 8.190 nan 0.000 0.447 176 T N -0.051 114.712 114.554 0.349 0.000 2.777 176 T HA -0.084 4.247 4.350 -0.032 0.000 0.266 176 T C 1.932 176.884 174.700 0.421 0.000 1.040 176 T CA 1.232 63.590 62.100 0.430 0.000 1.141 176 T CB -0.245 68.797 68.868 0.291 0.000 0.868 176 T HN 0.232 nan 8.240 nan 0.000 0.444 177 L N 0.669 122.091 121.223 0.331 0.000 1.989 177 L HA -0.180 4.141 4.340 -0.032 0.000 0.211 177 L C 2.791 179.819 176.870 0.264 0.000 1.071 177 L CA 1.865 56.906 54.840 0.335 0.000 0.749 177 L CB -0.344 41.877 42.059 0.272 0.000 0.890 177 L HN 0.273 nan 8.230 nan 0.000 0.431 178 E N 0.376 120.697 120.200 0.203 0.000 2.047 178 E HA -0.189 4.142 4.350 -0.032 0.000 0.191 178 E C 2.029 178.681 176.600 0.088 0.000 0.987 178 E CA 1.341 57.807 56.400 0.109 0.000 0.799 178 E CB -0.214 29.527 29.700 0.068 0.000 0.752 178 E HN 0.452 nan 8.360 nan 0.000 0.449 179 I N 0.127 120.777 120.570 0.134 0.000 2.226 179 I HA -0.200 3.950 4.170 -0.032 0.000 0.245 179 I C 2.369 178.580 176.117 0.157 0.000 1.100 179 I CA 1.253 62.630 61.300 0.129 0.000 1.374 179 I CB -0.668 37.435 38.000 0.171 0.000 1.057 179 I HN 0.279 nan 8.210 nan 0.000 0.413 180 G N 0.748 109.686 108.800 0.229 0.000 2.446 180 G HA2 -0.263 3.678 3.960 -0.032 0.000 0.217 180 G HA3 -0.263 3.678 3.960 -0.032 0.000 0.217 180 G C 1.748 176.449 174.900 -0.333 0.000 1.168 180 G CA 0.704 45.751 45.100 -0.088 0.000 0.771 180 G HN 0.306 nan 8.290 nan 0.000 0.551 181 K N -0.350 119.963 120.400 -0.144 0.000 2.097 181 K HA -0.083 4.218 4.320 -0.032 0.000 0.206 181 K C 2.780 179.290 176.600 -0.150 0.000 1.049 181 K CA 1.186 57.376 56.287 -0.161 0.000 0.933 181 K CB -0.040 32.435 32.500 -0.042 0.000 0.717 181 K HN 0.205 nan 8.250 nan 0.000 0.442 182 Q N 0.481 120.240 119.800 -0.069 0.000 2.123 182 Q HA -0.045 4.276 4.340 -0.032 0.000 0.199 182 Q C 2.213 178.179 176.000 -0.058 0.000 0.966 182 Q CA 1.010 56.806 55.803 -0.011 0.000 0.845 182 Q CB -0.116 28.662 28.738 0.068 0.000 0.907 182 Q HN 0.351 nan 8.270 nan 0.000 0.439 183 L N -0.010 121.157 121.223 -0.094 0.000 2.056 183 L HA -0.152 4.168 4.340 -0.032 0.000 0.207 183 L C 2.361 179.068 176.870 -0.272 0.000 1.078 183 L CA 0.854 55.594 54.840 -0.167 0.000 0.749 183 L CB -0.444 41.571 42.059 -0.074 0.000 0.901 183 L HN 0.148 nan 8.230 nan 0.000 0.433 184 I N -0.291 120.038 120.570 -0.403 0.000 2.226 184 I HA -0.305 3.845 4.170 -0.032 0.000 0.245 184 I C 2.605 178.529 176.117 -0.323 0.000 1.100 184 I CA 1.379 62.358 61.300 -0.536 0.000 1.374 184 I CB -0.277 37.180 38.000 -0.905 0.000 1.057 184 I HN 0.173 nan 8.210 nan 0.000 0.413 185 K N 0.586 120.839 120.400 -0.246 0.000 2.097 185 K HA -0.109 4.192 4.320 -0.032 0.000 0.206 185 K C 1.788 178.300 176.600 -0.147 0.000 1.049 185 K CA 1.555 57.748 56.287 -0.156 0.000 0.933 185 K CB -0.152 32.288 32.500 -0.100 0.000 0.717 185 K HN 0.327 nan 8.250 nan 0.000 0.442 186 A N 0.523 123.216 122.820 -0.212 0.000 2.379 186 A HA 0.024 4.325 4.320 -0.032 0.000 0.236 186 A C -0.061 177.384 177.584 -0.232 0.000 1.272 186 A CA -0.069 51.805 52.037 -0.271 0.000 0.886 186 A CB -0.011 18.614 19.000 -0.625 0.000 0.962 186 A HN 0.354 nan 8.150 nan 0.000 0.504 187 Q N -0.552 119.143 119.800 -0.176 0.000 2.453 187 Q HA -0.198 4.122 4.340 -0.032 0.000 0.294 187 Q C -0.563 175.370 176.000 -0.111 0.000 1.295 187 Q CA 1.202 56.938 55.803 -0.112 0.000 0.853 187 Q CB -1.304 27.393 28.738 -0.069 0.000 1.193 187 Q HN 0.700 nan 8.270 nan 0.000 0.461 188 K N -0.694 119.615 120.400 -0.153 0.000 2.340 188 K HA 0.772 5.072 4.320 -0.032 0.000 0.244 188 K C 0.232 176.799 176.600 -0.055 0.000 0.973 188 K CA -0.266 55.950 56.287 -0.117 0.000 0.828 188 K CB 2.011 34.395 32.500 -0.194 0.000 1.226 188 K HN 0.132 nan 8.250 nan 0.000 0.437 189 G N -0.211 108.585 108.800 -0.006 0.000 2.788 189 G HA2 0.836 4.777 3.960 -0.032 0.000 0.293 189 G HA3 0.836 4.777 3.960 -0.032 0.000 0.293 189 G C -1.544 173.384 174.900 0.046 0.000 1.305 189 G CA -0.681 44.450 45.100 0.051 0.000 1.005 189 G HN 0.629 nan 8.290 nan 0.000 0.496 190 A N -1.517 121.354 122.820 0.086 0.000 2.608 190 A HA 0.839 5.140 4.320 -0.032 0.000 0.292 190 A C -0.581 177.011 177.584 0.014 0.000 1.066 190 A CA 0.021 52.056 52.037 -0.002 0.000 0.676 190 A CB 0.977 19.892 19.000 -0.141 0.000 1.277 190 A HN 2.151 nan 8.150 nan 0.000 0.413 191 A N 0.563 123.336 122.820 -0.078 0.000 2.301 191 A HA 0.738 5.039 4.320 -0.032 0.000 0.298 191 A C -0.997 176.460 177.584 -0.211 0.000 1.185 191 A CA -0.106 51.890 52.037 -0.069 0.000 0.830 191 A CB -0.258 18.718 19.000 -0.041 0.000 1.112 191 A HN 0.759 nan 8.150 nan 0.000 0.508 192 F N 1.400 121.135 119.950 -0.358 0.000 2.450 192 F HA 0.647 5.154 4.527 -0.033 0.000 0.332 192 F C -0.122 175.580 175.800 -0.164 0.000 1.093 192 F CA -0.762 57.030 58.000 -0.346 0.000 1.003 192 F CB 2.075 40.595 39.000 -0.800 0.000 1.151 192 F HN 0.427 nan 8.300 nan 0.000 0.474 193 L N 2.003 123.279 121.223 0.087 0.000 2.438 193 L HA 0.621 4.941 4.340 -0.032 0.000 0.270 193 L C -0.990 175.932 176.870 0.087 0.000 0.972 193 L CA -0.094 54.785 54.840 0.065 0.000 0.831 193 L CB 1.960 44.016 42.059 -0.005 0.000 1.273 193 L HN 0.455 nan 8.230 nan 0.000 0.405 194 S N 5.441 121.195 115.700 0.089 0.000 2.482 194 S HA 0.693 5.144 4.470 -0.032 0.000 0.303 194 S C -0.648 173.961 174.600 0.016 0.000 1.091 194 S CA -0.532 57.706 58.200 0.063 0.000 1.057 194 S CB 1.286 64.535 63.200 0.081 0.000 1.031 194 S HN 0.428 nan 8.310 nan 0.000 0.485 195 I N 4.156 124.720 120.570 -0.009 0.000 2.304 195 I HA 0.289 4.440 4.170 -0.032 0.000 0.291 195 I C 1.262 177.350 176.117 -0.048 0.000 1.018 195 I CA -0.195 61.086 61.300 -0.031 0.000 1.260 195 I CB 0.246 38.221 38.000 -0.043 0.000 1.390 195 I HN 0.763 nan 8.210 nan 0.000 0.475 196 T N 2.152 116.669 114.554 -0.063 0.000 1.938 196 T HA 0.516 4.846 4.350 -0.032 0.000 0.190 196 T C 0.368 174.964 174.700 -0.174 0.000 0.738 196 T CA -0.261 61.772 62.100 -0.112 0.000 1.390 196 T CB 1.488 70.294 68.868 -0.104 0.000 3.294 196 T HN 0.552 nan 8.240 nan 0.000 0.416 197 T N -0.774 113.629 114.554 -0.252 0.000 2.830 197 T HA 0.397 4.728 4.350 -0.032 0.000 0.322 197 T C 0.750 175.273 174.700 -0.295 0.000 1.501 197 T CA -0.242 61.636 62.100 -0.370 0.000 1.036 197 T CB 1.071 69.429 68.868 -0.849 0.000 1.379 197 T HN 0.767 nan 8.240 nan 0.000 0.493 198 I N 1.260 121.720 120.570 -0.183 0.000 2.756 198 I HA 0.054 4.204 4.170 -0.032 0.000 0.262 198 I C 1.579 177.689 176.117 -0.012 0.000 1.225 198 I CA 1.170 62.434 61.300 -0.060 0.000 1.472 198 I CB -0.576 37.430 38.000 0.009 0.000 1.094 198 I HN 0.722 nan 8.210 nan 0.000 0.454 199 Y N 0.605 120.916 120.300 0.018 0.000 2.490 199 Y HA 0.604 5.132 4.550 -0.038 0.000 0.281 199 Y C 2.302 178.207 175.900 0.008 0.000 1.174 199 Y CA -0.301 57.809 58.100 0.017 0.000 1.295 199 Y CB -0.995 37.480 38.460 0.024 0.000 1.062 199 Y HN 0.061 nan 8.280 nan 0.000 0.522 200 A N 1.158 123.918 122.820 -0.099 0.000 1.933 200 A HA -0.222 4.078 4.320 -0.032 0.000 0.218 200 A C 2.232 179.830 177.584 0.023 0.000 1.175 200 A CA 1.889 53.907 52.037 -0.032 0.000 0.628 200 A CB -0.614 18.320 19.000 -0.109 0.000 0.814 200 A HN 0.603 nan 8.150 nan 0.000 0.444 201 E N -0.819 119.391 120.200 0.017 0.000 2.170 201 E HA -0.097 4.234 4.350 -0.032 0.000 0.191 201 E C 1.893 178.519 176.600 0.044 0.000 0.981 201 E CA 1.382 57.797 56.400 0.023 0.000 0.830 201 E CB 0.069 29.777 29.700 0.013 0.000 0.775 201 E HN 0.726 nan 8.360 nan 0.000 0.470 202 T N -2.962 111.635 114.554 0.070 0.000 3.015 202 T HA 0.373 4.704 4.350 -0.032 0.000 0.250 202 T C 0.956 175.703 174.700 0.078 0.000 1.057 202 T CA 0.270 62.412 62.100 0.070 0.000 1.066 202 T CB 0.530 69.444 68.868 0.077 0.000 0.959 202 T HN 0.304 nan 8.240 nan 0.000 0.488 203 G N 0.394 109.263 108.800 0.114 0.000 2.814 203 G HA2 0.189 4.129 3.960 -0.032 0.000 0.677 203 G HA3 0.189 4.129 3.960 -0.032 0.000 0.677 203 G C -0.471 174.482 174.900 0.088 0.000 1.429 203 G CA -0.281 44.882 45.100 0.105 0.000 0.868 203 G HN 1.296 nan 8.290 nan 0.000 0.553 204 S N -0.780 114.927 115.700 0.010 0.000 2.560 204 S HA 0.710 5.161 4.470 -0.032 0.000 0.283 204 S C 0.471 175.010 174.600 -0.102 0.000 1.141 204 S CA 0.750 58.918 58.200 -0.053 0.000 0.902 204 S CB 0.836 63.939 63.200 -0.160 0.000 1.104 204 S HN 2.410 nan 8.310 nan 0.000 0.454 205 G N 1.815 110.560 108.800 -0.092 0.000 2.614 205 G HA2 0.434 4.375 3.960 -0.032 0.000 0.239 205 G HA3 0.434 4.375 3.960 -0.032 0.000 0.239 205 G C 0.211 175.025 174.900 -0.143 0.000 1.240 205 G CA 0.371 45.307 45.100 -0.273 0.000 0.842 205 G HN 1.262 nan 8.290 nan 0.000 0.584 206 F N -1.960 117.964 119.950 -0.042 0.000 2.619 206 F HA -0.281 4.221 4.527 -0.042 0.000 0.425 206 F C 1.447 177.202 175.800 -0.074 0.000 0.575 206 F CA 1.284 59.260 58.000 -0.041 0.000 1.289 206 F CB -1.567 37.411 39.000 -0.037 0.000 1.859 206 F HN 0.730 nan 8.300 nan 0.000 0.280 207 V N -3.683 116.201 119.914 -0.050 0.000 2.872 207 V HA 0.401 4.502 4.120 -0.032 0.000 0.367 207 V C 0.754 176.752 176.094 -0.159 0.000 1.343 207 V CA -0.065 62.143 62.300 -0.153 0.000 1.219 207 V CB -0.143 31.414 31.823 -0.443 0.000 1.308 207 V HN 0.063 nan 8.190 nan 0.000 0.610 208 V N 1.093 120.960 119.914 -0.078 0.000 2.261 208 V HA -0.048 4.053 4.120 -0.032 0.000 0.246 208 V C 0.426 176.380 176.094 -0.234 0.000 1.047 208 V CA 2.800 65.076 62.300 -0.039 0.000 1.015 208 V CB -1.307 30.593 31.823 0.129 0.000 0.642 208 V HN 0.543 nan 8.190 nan 0.000 0.446 209 P HA -0.165 nan 4.420 nan 0.000 0.216 209 P C 2.071 179.032 177.300 -0.566 0.000 1.150 209 P CA 2.136 64.485 63.100 -1.252 0.000 0.837 209 P CB -0.124 30.852 31.700 -1.206 0.000 0.786 210 S N -0.410 115.123 115.700 -0.278 0.000 2.356 210 S HA -0.158 4.293 4.470 -0.032 0.000 0.223 210 S C 2.066 176.716 174.600 0.084 0.000 1.032 210 S CA 1.514 59.671 58.200 -0.070 0.000 1.005 210 S CB -1.086 62.157 63.200 0.071 0.000 0.867 210 S HN 0.115 nan 8.310 nan 0.000 0.449 211 A N 0.784 123.709 122.820 0.174 0.000 1.908 211 A HA -0.063 4.238 4.320 -0.032 0.000 0.218 211 A C 2.437 180.081 177.584 0.101 0.000 1.181 211 A CA 2.293 54.496 52.037 0.277 0.000 0.627 211 A CB -1.196 17.919 19.000 0.191 0.000 0.818 211 A HN 0.600 nan 8.150 nan 0.000 0.445 212 S N -0.113 115.601 115.700 0.022 0.000 2.355 212 S HA 0.011 4.462 4.470 -0.032 0.000 0.222 212 S C 2.337 176.936 174.600 -0.003 0.000 1.031 212 S CA 1.148 59.373 58.200 0.041 0.000 0.993 212 S CB -0.531 62.745 63.200 0.127 0.000 0.859 212 S HN 0.809 nan 8.310 nan 0.000 0.453 213 A N 2.159 124.932 122.820 -0.078 0.000 1.902 213 A HA -0.106 4.195 4.320 -0.032 0.000 0.217 213 A C 2.075 179.621 177.584 -0.063 0.000 1.181 213 A CA 1.239 53.226 52.037 -0.085 0.000 0.623 213 A CB -0.356 18.558 19.000 -0.145 0.000 0.818 213 A HN 0.232 nan 8.150 nan 0.000 0.443 214 K N -0.082 120.285 120.400 -0.055 0.000 2.097 214 K HA -0.025 4.275 4.320 -0.032 0.000 0.205 214 K C 2.238 178.807 176.600 -0.051 0.000 1.050 214 K CA 1.246 57.493 56.287 -0.067 0.000 0.938 214 K CB -0.706 31.727 32.500 -0.110 0.000 0.718 214 K HN 0.457 nan 8.250 nan 0.000 0.442 215 A N 1.123 123.929 122.820 -0.023 0.000 1.902 215 A HA -0.071 4.230 4.320 -0.032 0.000 0.217 215 A C 2.484 180.053 177.584 -0.025 0.000 1.181 215 A CA 1.996 54.025 52.037 -0.014 0.000 0.623 215 A CB -1.068 17.941 19.000 0.014 0.000 0.818 215 A HN 0.372 nan 8.150 nan 0.000 0.443 216 G N -0.471 108.313 108.800 -0.026 0.000 2.440 216 G HA2 -0.159 3.781 3.960 -0.032 0.000 0.218 216 G HA3 -0.159 3.781 3.960 -0.032 0.000 0.218 216 G C 1.516 176.380 174.900 -0.060 0.000 1.154 216 G CA 1.277 46.353 45.100 -0.041 0.000 0.767 216 G HN 0.320 nan 8.290 nan 0.000 0.552 217 V N 0.756 120.635 119.914 -0.057 0.000 2.343 217 V HA -0.182 3.919 4.120 -0.032 0.000 0.247 217 V C 2.718 178.784 176.094 -0.047 0.000 1.051 217 V CA 2.230 64.498 62.300 -0.053 0.000 1.036 217 V CB -0.435 31.362 31.823 -0.043 0.000 0.654 217 V HN 0.496 nan 8.190 nan 0.000 0.451 218 E N 0.232 120.405 120.200 -0.045 0.000 2.072 218 E HA -0.178 4.153 4.350 -0.032 0.000 0.191 218 E C 2.345 178.909 176.600 -0.060 0.000 0.985 218 E CA 1.257 57.633 56.400 -0.040 0.000 0.801 218 E CB -0.319 29.361 29.700 -0.034 0.000 0.750 218 E HN 0.603 nan 8.360 nan 0.000 0.452 219 A N 1.622 124.400 122.820 -0.069 0.000 1.933 219 A HA -0.196 4.105 4.320 -0.032 0.000 0.218 219 A C 2.140 179.640 177.584 -0.141 0.000 1.175 219 A CA 1.391 53.374 52.037 -0.090 0.000 0.628 219 A CB -0.507 18.448 19.000 -0.075 0.000 0.814 219 A HN 0.244 nan 8.150 nan 0.000 0.444 220 M N -0.365 119.143 119.600 -0.153 0.000 2.086 220 M HA -0.153 4.308 4.480 -0.032 0.000 0.261 220 M C 2.196 178.295 176.300 -0.334 0.000 1.067 220 M CA 2.167 57.325 55.300 -0.237 0.000 1.116 220 M CB -0.218 32.267 32.600 -0.193 0.000 1.348 220 M HN 0.383 nan 8.290 nan 0.000 0.407 221 S N 0.860 116.438 115.700 -0.204 0.000 2.359 221 S HA -0.169 4.281 4.470 -0.032 0.000 0.224 221 S C 1.737 176.211 174.600 -0.211 0.000 1.035 221 S CA 1.655 59.760 58.200 -0.157 0.000 1.018 221 S CB -0.296 62.929 63.200 0.041 0.000 0.876 221 S HN 0.502 nan 8.310 nan 0.000 0.448 222 K N 0.943 121.250 120.400 -0.155 0.000 2.097 222 K HA 0.010 4.311 4.320 -0.032 0.000 0.206 222 K C 2.455 178.932 176.600 -0.205 0.000 1.049 222 K CA 1.366 57.571 56.287 -0.137 0.000 0.933 222 K CB -0.239 32.203 32.500 -0.097 0.000 0.717 222 K HN 0.194 nan 8.250 nan 0.000 0.442 223 S N 1.529 117.067 115.700 -0.269 0.000 2.356 223 S HA -0.067 4.384 4.470 -0.032 0.000 0.223 223 S C 1.943 176.278 174.600 -0.442 0.000 1.032 223 S CA 1.082 59.097 58.200 -0.308 0.000 1.005 223 S CB -0.165 62.849 63.200 -0.311 0.000 0.867 223 S HN 0.191 nan 8.310 nan 0.000 0.449 224 L N 0.990 121.789 121.223 -0.706 0.000 2.270 224 L HA 0.088 4.408 4.340 -0.032 0.000 0.210 224 L C 2.713 179.207 176.870 -0.627 0.000 1.104 224 L CA 0.665 54.878 54.840 -1.045 0.000 0.804 224 L CB -0.665 40.245 42.059 -1.914 0.000 0.937 224 L HN 0.289 nan 8.230 nan 0.000 0.450 225 A N 0.637 123.228 122.820 -0.381 0.000 1.908 225 A HA -0.221 4.080 4.320 -0.032 0.000 0.218 225 A C 2.538 180.111 177.584 -0.017 0.000 1.181 225 A CA 2.017 54.065 52.037 0.018 0.000 0.627 225 A CB -0.585 18.432 19.000 0.029 0.000 0.818 225 A HN 0.396 nan 8.150 nan 0.000 0.445 226 A N -0.946 121.811 122.820 -0.105 0.000 1.872 226 A HA -0.102 4.198 4.320 -0.032 0.000 0.214 226 A C 2.073 179.622 177.584 -0.059 0.000 1.187 226 A CA 1.599 53.588 52.037 -0.080 0.000 0.614 226 A CB -0.453 18.486 19.000 -0.102 0.000 0.826 226 A HN 0.605 nan 8.150 nan 0.000 0.442 227 E N -1.910 118.219 120.200 -0.118 0.000 2.112 227 E HA -0.146 4.185 4.350 -0.032 0.000 0.190 227 E C 0.856 177.581 176.600 0.208 0.000 0.979 227 E CA 0.791 57.161 56.400 -0.049 0.000 0.814 227 E CB -0.021 29.547 29.700 -0.220 0.000 0.762 227 E HN 0.769 nan 8.360 nan 0.000 0.460 228 W N -0.167 121.131 121.300 -0.003 0.000 3.132 228 W HA 0.364 5.005 4.660 -0.031 0.000 0.364 228 W C 1.578 178.176 176.519 0.131 0.000 1.129 228 W CA -0.089 57.342 57.345 0.142 0.000 1.815 228 W CB -0.120 29.494 29.460 0.258 0.000 1.099 228 W HN 0.085 nan 8.180 nan 0.000 0.605 229 G N 1.629 110.575 108.800 0.243 0.000 2.442 229 G HA2 -0.308 3.633 3.960 -0.032 0.000 0.219 229 G HA3 -0.308 3.633 3.960 -0.032 0.000 0.219 229 G C 1.620 176.566 174.900 0.078 0.000 1.141 229 G CA 1.331 46.522 45.100 0.153 0.000 0.763 229 G HN 0.392 nan 8.290 nan 0.000 0.554 230 K N -0.621 119.759 120.400 -0.033 0.000 2.360 230 K HA -0.063 4.238 4.320 -0.032 0.000 0.201 230 K C 1.460 177.958 176.600 -0.171 0.000 1.046 230 K CA 1.077 57.270 56.287 -0.157 0.000 0.945 230 K CB -0.381 31.936 32.500 -0.305 0.000 0.750 230 K HN 0.494 nan 8.250 nan 0.000 0.464 231 Y N 0.529 120.859 120.300 0.051 0.000 2.457 231 Y HA 0.208 4.738 4.550 -0.033 0.000 0.263 231 Y C 1.153 177.060 175.900 0.012 0.000 1.164 231 Y CA -0.180 57.909 58.100 -0.020 0.000 1.274 231 Y CB 1.058 39.430 38.460 -0.146 0.000 1.097 231 Y HN 0.355 nan 8.280 nan 0.000 0.523 232 G N 0.986 109.892 108.800 0.176 0.000 2.147 232 G HA2 -0.298 3.643 3.960 -0.032 0.000 0.244 232 G HA3 -0.298 3.643 3.960 -0.032 0.000 0.244 232 G C -0.121 174.883 174.900 0.173 0.000 1.005 232 G CA -0.142 45.042 45.100 0.139 0.000 0.713 232 G HN 0.272 nan 8.290 nan 0.000 0.515 233 M N 0.410 120.166 119.600 0.260 0.000 2.205 233 M HA 0.500 4.961 4.480 -0.032 0.000 0.344 233 M C 0.605 177.091 176.300 0.311 0.000 1.085 233 M CA -0.682 54.806 55.300 0.313 0.000 1.001 233 M CB 1.505 34.389 32.600 0.474 0.000 1.626 233 M HN 0.420 nan 8.290 nan 0.000 0.442 234 R N 1.754 122.350 120.500 0.160 0.000 2.803 234 R HA 0.829 5.150 4.340 -0.032 0.000 0.276 234 R C -1.786 174.504 176.300 -0.016 0.000 0.978 234 R CA -0.691 55.508 56.100 0.167 0.000 0.939 234 R CB 1.575 31.932 30.300 0.095 0.000 1.179 234 R HN 0.407 nan 8.270 nan 0.000 0.472 235 F N 0.800 120.802 119.950 0.085 0.000 2.536 235 F HA 0.481 4.988 4.527 -0.033 0.000 0.322 235 F C -0.382 175.437 175.800 0.031 0.000 1.144 235 F CA -0.673 57.373 58.000 0.077 0.000 0.924 235 F CB 2.184 41.172 39.000 -0.020 0.000 1.181 235 F HN 0.498 nan 8.300 nan 0.000 0.438 236 N N 1.382 120.182 118.700 0.166 0.000 2.509 236 N HA 0.755 5.475 4.740 -0.032 0.000 0.280 236 N C -1.669 173.891 175.510 0.082 0.000 1.306 236 N CA -0.624 52.481 53.050 0.091 0.000 0.782 236 N CB 2.860 41.366 38.487 0.033 0.000 1.493 236 N HN 0.213 nan 8.380 nan 0.000 0.498 237 V N 1.268 121.213 119.914 0.050 0.000 2.709 237 V HA 0.526 4.627 4.120 -0.032 0.000 0.308 237 V C -0.378 175.731 176.094 0.025 0.000 1.062 237 V CA -0.674 61.647 62.300 0.035 0.000 0.901 237 V CB 2.099 33.937 31.823 0.024 0.000 1.003 237 V HN 0.497 nan 8.190 nan 0.000 0.425 238 I N 3.469 124.047 120.570 0.012 0.000 2.377 238 I HA 0.441 4.591 4.170 -0.032 0.000 0.293 238 I C -0.087 176.038 176.117 0.013 0.000 0.987 238 I CA -0.381 60.929 61.300 0.018 0.000 1.185 238 I CB 1.708 39.698 38.000 -0.016 0.000 1.341 238 I HN 0.579 nan 8.210 nan 0.000 0.455 239 Q N 7.350 127.171 119.800 0.035 0.000 2.509 239 Q HA 0.339 4.660 4.340 -0.032 0.000 0.236 239 Q C -2.450 173.586 176.000 0.060 0.000 1.073 239 Q CA -1.886 53.922 55.803 0.008 0.000 0.867 239 Q CB 1.133 29.867 28.738 -0.007 0.000 1.181 239 Q HN 0.283 nan 8.270 nan 0.000 0.526 240 P HA 0.085 nan 4.420 nan 0.000 0.279 240 P C 0.108 177.450 177.300 0.070 0.000 1.239 240 P CA -0.033 63.159 63.100 0.152 0.000 0.789 240 P CB 1.078 32.863 31.700 0.143 0.000 0.933 241 G N 2.914 111.749 108.800 0.059 0.000 2.510 241 G HA2 0.417 4.358 3.960 -0.032 0.000 0.280 241 G HA3 0.417 4.358 3.960 -0.032 0.000 0.280 241 G C -2.454 172.472 174.900 0.043 0.000 1.386 241 G CA -1.474 43.638 45.100 0.020 0.000 1.047 241 G HN 0.310 nan 8.290 nan 0.000 0.527 242 P HA 0.261 nan 4.420 nan 0.000 0.266 242 P C -0.662 176.666 177.300 0.047 0.000 1.215 242 P CA 0.301 63.432 63.100 0.052 0.000 0.763 242 P CB 0.542 32.271 31.700 0.049 0.000 0.806 243 I N 3.048 123.661 120.570 0.072 0.000 2.404 243 I HA 0.219 4.370 4.170 -0.032 0.000 0.293 243 I C 0.865 177.021 176.117 0.065 0.000 0.992 243 I CA -1.025 60.327 61.300 0.086 0.000 1.149 243 I CB 1.414 39.493 38.000 0.130 0.000 1.315 243 I HN 0.043 nan 8.210 nan 0.000 0.446 244 K N 5.644 126.079 120.400 0.058 0.000 2.320 244 K HA 0.062 4.363 4.320 -0.032 0.000 0.273 244 K C -0.307 176.318 176.600 0.042 0.000 1.146 244 K CA 0.406 56.722 56.287 0.047 0.000 1.144 244 K CB -0.306 32.220 32.500 0.043 0.000 0.878 244 K HN 0.750 nan 8.250 nan 0.000 0.458 248 A N -2.018 120.866 122.820 0.107 0.000 2.422 248 A HA 1.253 5.554 4.320 -0.032 0.000 0.302 248 A C -0.292 177.330 177.584 0.063 0.000 1.041 248 A CA 0.287 52.362 52.037 0.065 0.000 0.708 248 A CB 0.435 19.469 19.000 0.057 0.000 1.257 248 A HN 2.735 nan 8.150 nan 0.000 0.414 257 T N -1.641 112.964 114.554 0.084 0.000 3.067 257 T HA 0.182 4.513 4.350 -0.032 0.000 0.261 257 T C 1.938 176.693 174.700 0.090 0.000 1.110 257 T CA 1.012 63.154 62.100 0.071 0.000 1.113 257 T CB -0.136 68.767 68.868 0.059 0.000 0.917 257 T HN 0.072 nan 8.240 nan 0.000 0.499 258 F N 2.054 122.001 119.950 -0.005 0.000 2.206 258 F HA 0.154 4.664 4.527 -0.028 0.000 0.298 258 F C 2.413 178.211 175.800 -0.003 0.000 1.090 258 F CA 1.265 59.261 58.000 -0.007 0.000 1.323 258 F CB -0.133 38.861 39.000 -0.009 0.000 1.028 258 F HN 0.205 nan 8.300 nan 0.000 0.492 259 E N 0.188 120.470 120.200 0.136 0.000 2.058 259 E HA -0.250 4.081 4.350 -0.032 0.000 0.194 259 E C 2.257 178.840 176.600 -0.028 0.000 0.997 259 E CA 1.290 57.723 56.400 0.054 0.000 0.801 259 E CB -0.102 29.640 29.700 0.070 0.000 0.746 259 E HN 0.265 nan 8.360 nan 0.000 0.450 260 K N 0.366 120.751 120.400 -0.024 0.000 2.103 260 K HA -0.195 4.105 4.320 -0.032 0.000 0.207 260 K C 2.177 178.726 176.600 -0.085 0.000 1.048 260 K CA 1.220 57.484 56.287 -0.038 0.000 0.930 260 K CB -0.089 32.400 32.500 -0.019 0.000 0.716 260 K HN 0.235 nan 8.250 nan 0.000 0.444 261 E N 0.599 120.705 120.200 -0.157 0.000 2.107 261 E HA -0.137 4.194 4.350 -0.032 0.000 0.191 261 E C 2.010 178.464 176.600 -0.243 0.000 0.982 261 E CA 0.713 56.978 56.400 -0.225 0.000 0.809 261 E CB 0.067 29.555 29.700 -0.352 0.000 0.756 261 E HN 0.268 nan 8.360 nan 0.000 0.459 262 M N 0.241 119.671 119.600 -0.283 0.000 2.108 262 M HA -0.181 4.280 4.480 -0.032 0.000 0.261 262 M C 2.282 178.521 176.300 -0.102 0.000 1.066 262 M CA 1.247 56.431 55.300 -0.193 0.000 1.107 262 M CB -0.152 32.372 32.600 -0.125 0.000 1.356 262 M HN 0.128 nan 8.290 nan 0.000 0.406 263 I N -0.428 120.096 120.570 -0.077 0.000 2.454 263 I HA -0.180 3.971 4.170 -0.032 0.000 0.254 263 I C 2.324 178.416 176.117 -0.041 0.000 1.156 263 I CA 1.093 62.366 61.300 -0.046 0.000 1.433 263 I CB -0.561 37.423 38.000 -0.026 0.000 1.082 263 I HN 0.351 nan 8.210 nan 0.000 0.432 264 G N 0.344 109.113 108.800 -0.053 0.000 2.498 264 G HA2 -0.183 3.758 3.960 -0.032 0.000 0.219 264 G HA3 -0.183 3.758 3.960 -0.032 0.000 0.219 264 G C 1.652 176.532 174.900 -0.034 0.000 1.119 264 G CA 0.252 45.329 45.100 -0.039 0.000 0.766 264 G HN 0.342 nan 8.290 nan 0.000 0.552 265 R N -0.565 119.907 120.500 -0.046 0.000 2.393 265 R HA 0.323 4.644 4.340 -0.032 0.000 0.244 265 R C -0.277 176.001 176.300 -0.037 0.000 0.920 265 R CA -0.101 55.977 56.100 -0.036 0.000 1.076 265 R CB 0.480 30.755 30.300 -0.041 0.000 1.119 265 R HN 0.304 nan 8.270 nan 0.000 0.524 266 I N 1.493 122.037 120.570 -0.043 0.000 2.390 266 I HA 0.226 4.376 4.170 -0.032 0.000 0.283 266 I C -1.829 174.251 176.117 -0.061 0.000 1.016 266 I CA -2.471 58.791 61.300 -0.064 0.000 1.151 266 I CB 2.163 40.118 38.000 -0.076 0.000 1.293 266 I HN -0.278 nan 8.210 nan 0.000 0.458 267 P HA -0.144 nan 4.420 nan 0.000 0.216 267 P C 1.241 178.485 177.300 -0.093 0.000 1.150 267 P CA 1.395 64.461 63.100 -0.057 0.000 0.843 267 P CB 0.155 31.808 31.700 -0.079 0.000 0.787 268 C N -2.109 117.023 119.300 -0.281 0.000 2.511 268 C HA 0.302 4.742 4.460 -0.032 0.000 0.277 268 C C 1.877 176.851 174.990 -0.027 0.000 1.451 268 C CA 0.755 59.498 59.018 -0.459 0.000 1.735 268 C CB -1.928 25.413 27.740 -0.664 0.000 1.704 268 C HN 0.469 nan 8.230 nan 0.000 0.571 269 G N 1.593 110.397 108.800 0.006 0.000 2.168 269 G HA2 -0.264 3.676 3.960 -0.032 0.000 0.257 269 G HA3 -0.264 3.676 3.960 -0.032 0.000 0.257 269 G C 0.030 174.949 174.900 0.031 0.000 0.997 269 G CA 0.741 45.873 45.100 0.053 0.000 0.708 269 G HN 0.797 nan 8.290 nan 0.000 0.520 270 R N -2.017 118.478 120.500 -0.008 0.000 2.741 270 R HA 0.736 5.056 4.340 -0.032 0.000 0.274 270 R C -0.352 175.925 176.300 -0.037 0.000 1.029 270 R CA -1.346 54.749 56.100 -0.007 0.000 0.880 270 R CB 0.642 30.952 30.300 0.016 0.000 1.264 270 R HN 0.129 nan 8.270 nan 0.000 0.465 271 L N 0.720 121.931 121.223 -0.019 0.000 2.466 271 L HA 0.479 4.799 4.340 -0.032 0.000 0.257 271 L C 1.092 177.943 176.870 -0.033 0.000 1.189 271 L CA -0.253 54.573 54.840 -0.023 0.000 0.813 271 L CB 0.692 42.758 42.059 0.011 0.000 1.118 271 L HN 0.909 nan 8.230 nan 0.000 0.471 272 G N -0.182 108.594 108.800 -0.040 0.000 2.580 272 G HA2 0.480 4.421 3.960 -0.032 0.000 0.278 272 G HA3 0.480 4.421 3.960 -0.032 0.000 0.278 272 G C -0.342 174.619 174.900 0.101 0.000 1.212 272 G CA -0.176 44.920 45.100 -0.007 0.000 0.939 272 G HN 0.653 nan 8.290 nan 0.000 0.513 273 T N -2.899 111.762 114.554 0.178 0.000 2.908 273 T HA 0.393 4.723 4.350 -0.032 0.000 0.290 273 T C 1.174 175.963 174.700 0.148 0.000 1.034 273 T CA -0.505 61.677 62.100 0.137 0.000 1.010 273 T CB 1.647 70.576 68.868 0.101 0.000 1.068 273 T HN 0.216 nan 8.240 nan 0.000 0.481 274 V N 1.396 121.358 119.914 0.079 0.000 2.407 274 V HA -0.119 3.982 4.120 -0.032 0.000 0.248 274 V C 2.553 178.653 176.094 0.009 0.000 1.055 274 V CA 1.943 64.264 62.300 0.035 0.000 1.049 274 V CB -1.079 30.753 31.823 0.015 0.000 0.662 274 V HN 0.898 nan 8.190 nan 0.000 0.455 275 E N 0.158 120.375 120.200 0.029 0.000 2.072 275 E HA -0.166 4.165 4.350 -0.032 0.000 0.191 275 E C 2.234 178.845 176.600 0.018 0.000 0.985 275 E CA 1.170 57.581 56.400 0.018 0.000 0.801 275 E CB -0.221 29.497 29.700 0.029 0.000 0.750 275 E HN 0.658 nan 8.360 nan 0.000 0.452 276 E N 0.249 120.493 120.200 0.073 0.000 2.051 276 E HA -0.180 4.150 4.350 -0.032 0.000 0.192 276 E C 2.104 178.628 176.600 -0.127 0.000 0.991 276 E CA 0.785 57.255 56.400 0.117 0.000 0.799 276 E CB -0.123 29.797 29.700 0.366 0.000 0.748 276 E HN 0.139 nan 8.360 nan 0.000 0.449 277 L N 0.843 121.882 121.223 -0.307 0.000 2.012 277 L HA -0.189 4.132 4.340 -0.032 0.000 0.210 277 L C 2.308 178.966 176.870 -0.352 0.000 1.073 277 L CA 1.862 56.277 54.840 -0.708 0.000 0.748 277 L CB -0.346 41.441 42.059 -0.454 0.000 0.891 277 L HN 0.062 nan 8.230 nan 0.000 0.431 278 A N -0.309 122.405 122.820 -0.177 0.000 1.908 278 A HA -0.267 4.034 4.320 -0.032 0.000 0.218 278 A C 2.111 179.654 177.584 -0.069 0.000 1.181 278 A CA 2.090 54.061 52.037 -0.110 0.000 0.627 278 A CB -0.880 18.077 19.000 -0.071 0.000 0.818 278 A HN 0.616 nan 8.150 nan 0.000 0.445 279 N N -0.384 118.288 118.700 -0.046 0.000 2.120 279 N HA -0.137 4.584 4.740 -0.032 0.000 0.188 279 N C 1.621 177.163 175.510 0.052 0.000 1.024 279 N CA 1.522 54.582 53.050 0.017 0.000 0.852 279 N CB -0.516 37.983 38.487 0.020 0.000 1.003 279 N HN 0.428 nan 8.380 nan 0.000 0.424 280 L N 1.140 122.344 121.223 -0.031 0.000 2.017 280 L HA -0.025 4.295 4.340 -0.032 0.000 0.208 280 L C 2.100 179.010 176.870 0.067 0.000 1.073 280 L CA 1.743 56.599 54.840 0.028 0.000 0.745 280 L CB -1.085 40.885 42.059 -0.147 0.000 0.894 280 L HN 0.120 nan 8.230 nan 0.000 0.432 281 A N -0.412 122.383 122.820 -0.043 0.000 1.908 281 A HA -0.139 4.162 4.320 -0.032 0.000 0.218 281 A C 2.459 180.055 177.584 0.018 0.000 1.181 281 A CA 2.079 54.094 52.037 -0.037 0.000 0.627 281 A CB -1.265 17.679 19.000 -0.093 0.000 0.818 281 A HN 0.603 nan 8.150 nan 0.000 0.445 282 A N -1.005 121.848 122.820 0.055 0.000 1.902 282 A HA -0.040 4.261 4.320 -0.032 0.000 0.217 282 A C 2.036 179.824 177.584 0.341 0.000 1.181 282 A CA 1.711 53.840 52.037 0.153 0.000 0.623 282 A CB -0.779 18.325 19.000 0.174 0.000 0.818 282 A HN 0.753 nan 8.150 nan 0.000 0.443 283 F N 0.899 120.938 119.950 0.149 0.000 2.065 283 F HA -0.194 4.313 4.527 -0.034 0.000 0.298 283 F C 1.863 177.755 175.800 0.154 0.000 1.112 283 F CA 1.892 59.982 58.000 0.150 0.000 1.212 283 F CB -0.634 38.415 39.000 0.080 0.000 0.975 283 F HN 0.142 nan 8.300 nan 0.000 0.476 284 L N -0.732 120.367 121.223 -0.206 0.000 2.191 284 L HA -0.253 4.068 4.340 -0.032 0.000 0.212 284 L C 2.195 178.984 176.870 -0.135 0.000 1.103 284 L CA 1.007 55.668 54.840 -0.299 0.000 0.769 284 L CB -0.825 41.160 42.059 -0.124 0.000 0.908 284 L HN 0.274 nan 8.230 nan 0.000 0.438 285 C N -0.828 118.473 119.300 0.001 0.000 2.697 285 C HA 0.106 4.547 4.460 -0.032 0.000 0.267 285 C C 1.727 176.843 174.990 0.211 0.000 1.278 285 C CA -0.426 58.634 59.018 0.070 0.000 1.708 285 C CB -1.122 26.642 27.740 0.040 0.000 1.860 285 C HN 0.520 nan 8.230 nan 0.000 0.589 286 S N 0.521 116.338 115.700 0.195 0.000 2.672 286 S HA 0.254 4.705 4.470 -0.032 0.000 0.276 286 S C 0.385 174.970 174.600 -0.026 0.000 1.207 286 S CA -0.161 58.104 58.200 0.109 0.000 1.002 286 S CB 0.774 64.099 63.200 0.208 0.000 0.998 286 S HN 0.264 nan 8.310 nan 0.000 0.542 287 D N 0.051 120.352 120.400 -0.165 0.000 2.348 287 D HA 0.006 4.627 4.640 -0.032 0.000 0.216 287 D C 0.994 177.197 176.300 -0.163 0.000 0.970 287 D CA 0.939 54.827 54.000 -0.187 0.000 0.889 287 D CB -0.343 40.292 40.800 -0.274 0.000 0.912 287 D HN 0.681 nan 8.370 nan 0.000 0.524 288 Y N 0.573 120.879 120.300 0.009 0.000 2.497 288 Y HA 0.030 4.561 4.550 -0.032 0.000 0.292 288 Y C 2.002 177.954 175.900 0.087 0.000 1.137 288 Y CA 0.689 58.850 58.100 0.101 0.000 1.285 288 Y CB -0.039 38.562 38.460 0.234 0.000 0.991 288 Y HN -0.076 nan 8.280 nan 0.000 0.556 289 A N -0.769 122.076 122.820 0.042 0.000 2.630 289 A HA 0.206 4.507 4.320 -0.032 0.000 0.290 289 A C 1.746 179.325 177.584 -0.008 0.000 1.267 289 A CA 0.366 52.328 52.037 -0.124 0.000 0.950 289 A CB -0.686 17.968 19.000 -0.576 0.000 1.144 289 A HN 0.291 nan 8.150 nan 0.000 0.527 290 S N -2.082 113.655 115.700 0.063 0.000 2.507 290 S HA -0.147 4.303 4.470 -0.032 0.000 0.235 290 S C 1.032 175.751 174.600 0.199 0.000 0.988 290 S CA 0.760 59.014 58.200 0.091 0.000 0.944 290 S CB -0.429 62.812 63.200 0.068 0.000 0.762 290 S HN 0.708 nan 8.310 nan 0.000 0.526 291 W N 1.834 123.140 121.300 0.010 0.000 3.123 291 W HA 0.530 5.171 4.660 -0.032 0.000 0.383 291 W C -0.539 175.995 176.519 0.025 0.000 1.102 291 W CA -1.350 56.009 57.345 0.024 0.000 1.865 291 W CB 0.147 29.628 29.460 0.035 0.000 1.111 291 W HN 0.095 nan 8.180 nan 0.000 0.621 292 I N 3.167 123.759 120.570 0.038 0.000 2.304 292 I HA 0.176 4.327 4.170 -0.032 0.000 0.291 292 I C -0.261 175.811 176.117 -0.075 0.000 1.018 292 I CA -0.357 60.913 61.300 -0.050 0.000 1.260 292 I CB 0.567 38.538 38.000 -0.048 0.000 1.390 292 I HN -0.163 nan 8.210 nan 0.000 0.475 293 N N 4.469 123.101 118.700 -0.114 0.000 2.542 293 N HA 0.398 5.118 4.740 -0.032 0.000 0.288 293 N C 0.052 175.528 175.510 -0.056 0.000 1.115 293 N CA 0.340 53.352 53.050 -0.062 0.000 0.924 293 N CB 1.834 40.270 38.487 -0.085 0.000 1.526 293 N HN 0.746 nan 8.380 nan 0.000 0.515 294 G N 1.298 110.104 108.800 0.009 0.000 2.141 294 G HA2 -0.042 3.898 3.960 -0.032 0.000 0.242 294 G HA3 -0.042 3.898 3.960 -0.032 0.000 0.242 294 G C 0.233 175.126 174.900 -0.012 0.000 0.982 294 G CA 0.205 45.302 45.100 -0.005 0.000 0.662 294 G HN 0.960 nan 8.290 nan 0.000 0.527 295 A N -0.707 122.111 122.820 -0.004 0.000 2.322 295 A HA 0.788 5.088 4.320 -0.032 0.000 0.269 295 A C 0.160 177.755 177.584 0.019 0.000 1.094 295 A CA 0.155 52.194 52.037 0.004 0.000 0.807 295 A CB 1.470 20.476 19.000 0.011 0.000 1.047 295 A HN 1.217 nan 8.150 nan 0.000 0.487 296 V N 2.879 122.806 119.914 0.022 0.000 2.447 296 V HA 0.341 4.442 4.120 -0.032 0.000 0.292 296 V C -0.785 175.333 176.094 0.039 0.000 1.021 296 V CA 0.039 62.354 62.300 0.025 0.000 0.850 296 V CB 1.067 32.897 31.823 0.012 0.000 1.005 296 V HN 0.694 nan 8.190 nan 0.000 0.426 297 I N 4.805 125.407 120.570 0.054 0.000 2.355 297 I HA 0.392 4.543 4.170 -0.032 0.000 0.288 297 I C 0.384 176.556 176.117 0.093 0.000 0.999 297 I CA -0.433 60.915 61.300 0.080 0.000 1.163 297 I CB 1.455 39.519 38.000 0.106 0.000 1.316 297 I HN 0.411 nan 8.210 nan 0.000 0.454 298 K N 5.721 126.171 120.400 0.084 0.000 2.368 298 K HA 0.183 4.484 4.320 -0.032 0.000 0.282 298 K C -0.839 175.854 176.600 0.154 0.000 1.035 298 K CA 0.055 56.393 56.287 0.085 0.000 0.973 298 K CB 0.814 33.337 32.500 0.039 0.000 0.957 298 K HN 0.401 nan 8.250 nan 0.000 0.474 299 F N 5.144 125.089 119.950 -0.008 0.000 2.564 299 F HA 0.160 4.670 4.527 -0.029 0.000 0.368 299 F C -0.435 175.354 175.800 -0.019 0.000 1.127 299 F CA -0.723 57.272 58.000 -0.008 0.000 1.170 299 F CB 0.419 39.419 39.000 0.002 0.000 1.397 299 F HN 0.564 nan 8.300 nan 0.000 0.493 300 D N 1.704 121.921 120.400 -0.306 0.000 2.567 300 D HA 0.149 4.770 4.640 -0.032 0.000 0.268 300 D C 1.304 177.448 176.300 -0.260 0.000 1.448 300 D CA 0.388 54.248 54.000 -0.233 0.000 0.811 300 D CB -0.187 40.560 40.800 -0.087 0.000 1.192 300 D HN 0.694 nan 8.370 nan 0.000 0.488 301 G N 0.620 109.205 108.800 -0.357 0.000 2.187 301 G HA2 -0.073 3.868 3.960 -0.032 0.000 0.261 301 G HA3 -0.073 3.868 3.960 -0.032 0.000 0.261 301 G C 1.286 176.027 174.900 -0.264 0.000 1.000 301 G CA 0.941 45.839 45.100 -0.337 0.000 0.718 301 G HN 1.513 nan 8.290 nan 0.000 0.519 302 G N -0.899 107.788 108.800 -0.189 0.000 2.141 302 G HA2 -0.269 3.671 3.960 -0.032 0.000 0.242 302 G HA3 -0.269 3.671 3.960 -0.032 0.000 0.242 302 G C 0.800 175.651 174.900 -0.082 0.000 0.982 302 G CA 1.365 46.390 45.100 -0.124 0.000 0.662 302 G HN 1.199 nan 8.290 nan 0.000 0.527 303 E N 0.018 120.168 120.200 -0.082 0.000 2.058 303 E HA -0.186 4.145 4.350 -0.032 0.000 0.194 303 E C 2.043 178.632 176.600 -0.019 0.000 0.997 303 E CA 1.759 58.130 56.400 -0.047 0.000 0.801 303 E CB -0.122 29.554 29.700 -0.040 0.000 0.746 303 E HN 0.446 nan 8.360 nan 0.000 0.450 304 E N 0.169 120.362 120.200 -0.012 0.000 2.051 304 E HA -0.176 4.155 4.350 -0.032 0.000 0.192 304 E C 2.149 178.753 176.600 0.007 0.000 0.991 304 E CA 1.795 58.199 56.400 0.008 0.000 0.799 304 E CB -0.284 29.424 29.700 0.014 0.000 0.748 304 E HN 0.340 nan 8.360 nan 0.000 0.449 305 V N -0.483 119.431 119.914 -0.001 0.000 2.407 305 V HA -0.192 3.909 4.120 -0.032 0.000 0.248 305 V C 2.432 178.532 176.094 0.010 0.000 1.055 305 V CA 1.835 64.139 62.300 0.006 0.000 1.049 305 V CB -0.870 30.954 31.823 0.002 0.000 0.662 305 V HN 0.300 nan 8.190 nan 0.000 0.455 306 L N 0.902 122.126 121.223 0.002 0.000 1.976 306 L HA -0.086 4.235 4.340 -0.032 0.000 0.209 306 L C 2.582 179.460 176.870 0.013 0.000 1.071 306 L CA 2.634 57.479 54.840 0.009 0.000 0.746 306 L CB -0.302 41.755 42.059 -0.003 0.000 0.890 306 L HN 0.504 nan 8.230 nan 0.000 0.432 307 I N -2.560 118.015 120.570 0.009 0.000 2.394 307 I HA -0.159 3.992 4.170 -0.032 0.000 0.251 307 I C 2.398 178.521 176.117 0.011 0.000 1.136 307 I CA 1.483 62.789 61.300 0.010 0.000 1.425 307 I CB -0.684 37.325 38.000 0.014 0.000 1.079 307 I HN 0.371 nan 8.210 nan 0.000 0.425 308 S N 1.197 116.906 115.700 0.016 0.000 2.489 308 S HA 0.142 4.592 4.470 -0.032 0.000 0.228 308 S C 1.442 176.051 174.600 0.014 0.000 0.995 308 S CA 0.138 58.347 58.200 0.016 0.000 0.934 308 S CB -0.968 62.245 63.200 0.021 0.000 0.771 308 S HN 0.550 nan 8.310 nan 0.000 0.522 309 G N 1.234 110.048 108.800 0.022 0.000 2.360 309 G HA2 0.283 4.224 3.960 -0.032 0.000 0.279 309 G HA3 0.283 4.224 3.960 -0.032 0.000 0.279 309 G C 0.346 175.258 174.900 0.019 0.000 1.189 309 G CA -0.445 44.679 45.100 0.040 0.000 0.941 309 G HN 0.439 nan 8.290 nan 0.000 0.445 310 E N 1.811 122.005 120.200 -0.010 0.000 2.114 310 E HA -0.215 4.116 4.350 -0.032 0.000 0.199 310 E C 0.731 177.146 176.600 -0.308 0.000 1.008 310 E CA 1.330 57.618 56.400 -0.187 0.000 0.810 310 E CB -0.066 29.470 29.700 -0.274 0.000 0.739 310 E HN 0.604 nan 8.360 nan 0.000 0.456 311 F N 0.021 119.996 119.950 0.041 0.000 2.641 311 F HA 0.198 4.739 4.527 0.023 0.000 0.302 311 F C 1.376 177.217 175.800 0.068 0.000 1.098 311 F CA -0.353 57.682 58.000 0.058 0.000 1.318 311 F CB 0.330 39.373 39.000 0.072 0.000 1.035 311 F HN -0.059 nan 8.300 nan 0.000 0.551 312 N N 0.731 119.525 118.700 0.157 0.000 2.453 312 N HA -0.147 4.573 4.740 -0.032 0.000 0.183 312 N C 1.593 177.162 175.510 0.099 0.000 1.041 312 N CA 1.217 54.339 53.050 0.120 0.000 0.900 312 N CB -0.346 38.184 38.487 0.073 0.000 0.961 312 N HN 0.448 nan 8.380 nan 0.000 0.443 313 D N -0.028 120.418 120.400 0.075 0.000 2.309 313 D HA -0.142 4.479 4.640 -0.032 0.000 0.212 313 D C 1.323 177.674 176.300 0.085 0.000 0.968 313 D CA 0.315 54.348 54.000 0.054 0.000 0.882 313 D CB -0.185 40.624 40.800 0.015 0.000 0.918 313 D HN 0.092 nan 8.370 nan 0.000 0.503 314 L N 1.225 122.542 121.223 0.156 0.000 2.610 314 L HA 0.026 4.347 4.340 -0.032 0.000 0.232 314 L C 2.443 179.451 176.870 0.229 0.000 1.149 314 L CA 0.520 55.478 54.840 0.198 0.000 0.872 314 L CB -0.830 41.439 42.059 0.350 0.000 0.992 314 L HN 0.191 nan 8.230 nan 0.000 0.447 315 R N -1.176 119.428 120.500 0.173 0.000 2.237 315 R HA -0.144 4.177 4.340 -0.032 0.000 0.219 315 R C 1.717 178.091 176.300 0.123 0.000 1.080 315 R CA 0.980 57.176 56.100 0.160 0.000 0.995 315 R CB -0.275 30.089 30.300 0.108 0.000 0.875 315 R HN 0.096 nan 8.270 nan 0.000 0.462 316 K N 0.825 121.270 120.400 0.076 0.000 2.366 316 K HA 0.102 4.402 4.320 -0.032 0.000 0.198 316 K C 0.076 176.679 176.600 0.005 0.000 1.044 316 K CA 0.261 56.568 56.287 0.033 0.000 0.973 316 K CB 0.410 32.913 32.500 0.006 0.000 0.767 316 K HN -0.053 nan 8.250 nan 0.000 0.475 317 V N 3.034 122.936 119.914 -0.019 0.000 2.529 317 V HA -0.036 4.065 4.120 -0.032 0.000 0.292 317 V C 0.638 176.710 176.094 -0.037 0.000 1.028 317 V CA -0.163 62.025 62.300 -0.185 0.000 1.074 317 V CB 0.335 31.786 31.823 -0.621 0.000 0.958 317 V HN 0.370 nan 8.190 nan 0.000 0.481 318 T N 2.446 116.965 114.554 -0.058 0.000 2.849 318 T HA 0.292 4.623 4.350 -0.032 0.000 0.284 318 T C 0.958 175.750 174.700 0.154 0.000 1.004 318 T CA -0.707 61.426 62.100 0.056 0.000 1.021 318 T CB 1.009 69.889 68.868 0.019 0.000 1.013 318 T HN 0.472 nan 8.240 nan 0.000 0.527 319 K N 0.526 121.045 120.400 0.198 0.000 2.097 319 K HA -0.104 4.196 4.320 -0.032 0.000 0.206 319 K C 2.505 179.214 176.600 0.181 0.000 1.049 319 K CA 1.629 58.059 56.287 0.239 0.000 0.933 319 K CB -0.145 32.438 32.500 0.138 0.000 0.717 319 K HN 0.851 nan 8.250 nan 0.000 0.442 320 E N 0.509 120.767 120.200 0.098 0.000 2.106 320 E HA -0.251 4.080 4.350 -0.032 0.000 0.192 320 E C 1.796 178.423 176.600 0.045 0.000 0.984 320 E CA 1.122 57.559 56.400 0.063 0.000 0.806 320 E CB -0.290 29.429 29.700 0.032 0.000 0.750 320 E HN 0.380 nan 8.360 nan 0.000 0.458 321 Q N 0.138 119.934 119.800 -0.006 0.000 2.124 321 Q HA -0.123 4.198 4.340 -0.032 0.000 0.202 321 Q C 1.853 177.803 176.000 -0.083 0.000 0.977 321 Q CA 1.755 57.500 55.803 -0.097 0.000 0.850 321 Q CB -0.248 28.359 28.738 -0.219 0.000 0.901 321 Q HN 0.415 nan 8.270 nan 0.000 0.429 322 W N 1.284 122.585 121.300 0.003 0.000 2.358 322 W HA -0.192 4.441 4.660 -0.046 0.000 0.303 322 W C 1.769 178.286 176.519 -0.003 0.000 1.208 322 W CA 0.583 57.928 57.345 -0.000 0.000 1.274 322 W CB 0.009 29.469 29.460 -0.001 0.000 1.138 322 W HN 0.181 nan 8.180 nan 0.000 0.515 323 D N -0.632 119.906 120.400 0.230 0.000 2.149 323 D HA -0.160 4.461 4.640 -0.032 0.000 0.198 323 D C 1.941 178.296 176.300 0.092 0.000 0.990 323 D CA 2.084 56.163 54.000 0.132 0.000 0.839 323 D CB -0.765 40.088 40.800 0.088 0.000 0.948 323 D HN 0.171 nan 8.370 nan 0.000 0.460 324 T N 1.075 115.669 114.554 0.067 0.000 2.777 324 T HA -0.037 4.294 4.350 -0.032 0.000 0.266 324 T C 2.314 177.038 174.700 0.041 0.000 1.040 324 T CA 0.532 62.652 62.100 0.034 0.000 1.141 324 T CB -0.116 68.753 68.868 0.002 0.000 0.868 324 T HN 0.155 nan 8.240 nan 0.000 0.444 325 I N 1.057 121.662 120.570 0.058 0.000 2.315 325 I HA -0.073 4.078 4.170 -0.032 0.000 0.248 325 I C 2.503 178.687 176.117 0.111 0.000 1.117 325 I CA 0.953 62.296 61.300 0.072 0.000 1.404 325 I CB -0.325 37.712 38.000 0.062 0.000 1.071 325 I HN 0.050 nan 8.210 nan 0.000 0.419 326 E N 0.763 121.052 120.200 0.147 0.000 2.338 326 E HA -0.188 4.142 4.350 -0.032 0.000 0.197 326 E C 1.864 178.501 176.600 0.061 0.000 1.007 326 E CA 0.741 57.206 56.400 0.108 0.000 0.849 326 E CB -0.102 29.661 29.700 0.104 0.000 0.774 326 E HN 0.538 nan 8.360 nan 0.000 0.506 327 E N -0.111 120.121 120.200 0.054 0.000 2.152 327 E HA -0.035 4.296 4.350 -0.032 0.000 0.192 327 E C 0.564 177.180 176.600 0.028 0.000 0.983 327 E CA 0.266 56.687 56.400 0.034 0.000 0.818 327 E CB 0.232 29.950 29.700 0.029 0.000 0.758 327 E HN 0.072 nan 8.360 nan 0.000 0.467 328 L N 0.000 121.242 121.223 0.031 0.000 2.949 328 L HA 0.000 4.321 4.340 -0.032 0.000 0.249 328 L CA 0.000 54.855 54.840 0.024 0.000 0.813 328 L CB 0.000 42.072 42.059 0.022 0.000 0.961 328 L HN 0.000 nan 8.230 nan 0.000 0.502