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 3dry_1_B DATA FIRST_RESID 42 DATA SEQUENCE VSKWVRLNVG GTYFLTTRQT LcRDPKSFLY RLcQADPDLD SDKDETGAYL DATA SEQUENCE IDRDPTYFGP VLNYLRHGKL VINKDLAEEG VLEEAEFYNI TSLIKLVKDK DATA SEQUENCE IRERDSKTSQ VPVKHVYRVL QCQEEELTQM VSTMSDGWKF EQLVSIGSSX DATA SEQUENCE XXXXEDQAEF LCVVSKELH 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 42 V HA 0.000 nan 4.120 nan 0.000 0.244 42 V C 0.000 176.109 176.094 0.025 0.000 1.182 42 V CA 0.000 62.311 62.300 0.018 0.000 1.235 42 V CB 0.000 31.832 31.823 0.015 0.000 1.184 43 S N 1.170 116.897 115.700 0.046 0.000 2.565 43 S HA 0.407 4.881 4.470 0.006 0.000 0.274 43 S C 1.005 175.621 174.600 0.027 0.000 1.309 43 S CA 0.332 58.576 58.200 0.074 0.000 1.043 43 S CB 1.656 64.936 63.200 0.134 0.000 0.939 43 S HN 0.614 nan 8.310 nan 0.000 0.504 44 K N 2.910 123.299 120.400 -0.019 0.000 2.209 44 K HA -0.054 4.269 4.320 0.006 0.000 0.204 44 K C -0.516 175.871 176.600 -0.355 0.000 1.048 44 K CA 0.781 56.923 56.287 -0.240 0.000 0.940 44 K CB 0.085 32.356 32.500 -0.383 0.000 0.729 44 K HN 0.671 nan 8.250 nan 0.000 0.451 45 W N -0.093 121.221 121.300 0.023 0.000 2.578 45 W HA 0.450 5.113 4.660 0.005 0.000 0.346 45 W C -0.942 175.614 176.519 0.062 0.000 1.075 45 W CA -0.871 56.495 57.345 0.036 0.000 1.233 45 W CB 1.501 30.978 29.460 0.028 0.000 1.358 45 W HN -0.414 nan 8.180 nan 0.000 0.574 46 V N 2.455 122.584 119.914 0.358 0.000 2.733 46 V HA 0.472 4.596 4.120 0.006 0.000 0.306 46 V C -0.473 175.810 176.094 0.316 0.000 1.084 46 V CA -1.429 61.050 62.300 0.299 0.000 0.905 46 V CB 1.830 33.793 31.823 0.233 0.000 1.010 46 V HN 0.496 nan 8.190 nan 0.000 0.424 47 R N 4.125 124.800 120.500 0.292 0.000 2.474 47 R HA 0.820 5.163 4.340 0.006 0.000 0.295 47 R C -1.228 175.297 176.300 0.376 0.000 0.980 47 R CA -0.532 55.748 56.100 0.300 0.000 0.934 47 R CB 1.624 32.048 30.300 0.206 0.000 1.101 47 R HN 0.554 nan 8.270 nan 0.000 0.469 48 L N 1.983 123.459 121.223 0.423 0.000 2.376 48 L HA 0.361 4.704 4.340 0.006 0.000 0.275 48 L C -0.507 176.578 176.870 0.357 0.000 0.987 48 L CA -0.864 54.204 54.840 0.380 0.000 0.828 48 L CB 1.939 44.200 42.059 0.337 0.000 1.249 48 L HN 0.549 nan 8.230 nan 0.000 0.409 49 N N 3.186 121.997 118.700 0.185 0.000 2.602 49 N HA 0.150 4.894 4.740 0.006 0.000 0.238 49 N C -0.908 174.606 175.510 0.007 0.000 1.084 49 N CA -0.198 52.816 53.050 -0.059 0.000 0.952 49 N CB 1.015 39.353 38.487 -0.249 0.000 1.244 49 N HN 0.269 nan 8.380 nan 0.000 0.512 50 V N 2.558 122.528 119.914 0.093 0.000 2.299 50 V HA 0.330 4.454 4.120 0.006 0.000 0.255 50 V C 1.468 177.582 176.094 0.034 0.000 1.100 50 V CA -0.003 62.303 62.300 0.011 0.000 0.938 50 V CB 0.235 31.998 31.823 -0.100 0.000 1.139 50 V HN 0.813 nan 8.190 nan 0.000 0.490 51 G N 3.420 112.207 108.800 -0.022 0.000 2.184 51 G HA2 -0.098 3.866 3.960 0.006 0.000 0.264 51 G HA3 -0.098 3.866 3.960 0.006 0.000 0.264 51 G C 0.930 175.820 174.900 -0.016 0.000 0.975 51 G CA 0.530 45.617 45.100 -0.022 0.000 0.642 51 G HN 1.741 nan 8.290 nan 0.000 0.536 52 G N -1.948 106.830 108.800 -0.037 0.000 4.020 52 G HA2 0.328 4.292 3.960 0.006 0.000 0.195 52 G HA3 0.328 4.292 3.960 0.006 0.000 0.195 52 G C 0.763 175.603 174.900 -0.100 0.000 1.819 52 G CA 0.964 46.026 45.100 -0.065 0.000 1.109 52 G HN 2.193 nan 8.290 nan 0.000 0.385 53 T N -0.092 114.477 114.554 0.025 0.000 2.907 53 T HA 0.603 4.957 4.350 0.006 0.000 0.298 53 T C -0.079 174.706 174.700 0.143 0.000 1.017 53 T CA -0.200 61.942 62.100 0.071 0.000 1.118 53 T CB 1.160 70.097 68.868 0.115 0.000 0.948 53 T HN 0.280 nan 8.240 nan 0.000 0.531 54 Y N 1.677 122.052 120.300 0.126 0.000 2.301 54 Y HA 0.573 5.127 4.550 0.006 0.000 0.325 54 Y C -0.083 175.895 175.900 0.129 0.000 1.203 54 Y CA -0.819 57.387 58.100 0.177 0.000 1.255 54 Y CB 1.129 39.637 38.460 0.081 0.000 1.232 54 Y HN 0.640 nan 8.280 nan 0.000 0.501 55 F N 2.711 122.848 119.950 0.312 0.000 2.556 55 F HA 0.438 4.968 4.527 0.005 0.000 0.314 55 F C -1.000 174.932 175.800 0.220 0.000 1.106 55 F CA -0.972 57.171 58.000 0.239 0.000 0.911 55 F CB 1.572 40.745 39.000 0.289 0.000 1.190 55 F HN 0.207 nan 8.300 nan 0.000 0.448 56 L N 2.943 124.342 121.223 0.294 0.000 2.309 56 L HA 0.830 5.173 4.340 0.006 0.000 0.282 56 L C -0.260 176.803 176.870 0.321 0.000 1.036 56 L CA 0.323 55.318 54.840 0.258 0.000 0.806 56 L CB 1.684 43.809 42.059 0.110 0.000 1.220 56 L HN 0.691 nan 8.230 nan 0.000 0.429 57 T N 1.310 116.096 114.554 0.387 0.000 2.770 57 T HA 0.425 4.779 4.350 0.006 0.000 0.323 57 T C -1.058 173.792 174.700 0.249 0.000 1.683 57 T CA -0.028 62.269 62.100 0.328 0.000 1.024 57 T CB 0.923 69.907 68.868 0.194 0.000 1.557 57 T HN 0.829 nan 8.240 nan 0.000 0.494 58 T N 0.896 115.431 114.554 -0.033 0.000 2.889 58 T HA 0.426 4.779 4.350 0.006 0.000 0.291 58 T C 1.379 175.975 174.700 -0.173 0.000 0.995 58 T CA -0.558 61.348 62.100 -0.324 0.000 1.092 58 T CB 1.294 69.807 68.868 -0.591 0.000 0.954 58 T HN 0.741 nan 8.240 nan 0.000 0.506 59 R N 1.044 121.439 120.500 -0.175 0.000 2.159 59 R HA -0.272 4.072 4.340 0.006 0.000 0.252 59 R C 2.522 178.737 176.300 -0.143 0.000 1.144 59 R CA 2.433 58.451 56.100 -0.137 0.000 0.961 59 R CB -0.492 29.727 30.300 -0.135 0.000 0.877 59 R HN 0.916 nan 8.270 nan 0.000 0.444 60 Q N -1.002 118.695 119.800 -0.171 0.000 2.197 60 Q HA -0.161 4.183 4.340 0.006 0.000 0.207 60 Q C 1.283 177.223 176.000 -0.100 0.000 0.984 60 Q CA 2.188 57.910 55.803 -0.134 0.000 0.869 60 Q CB 0.093 28.737 28.738 -0.157 0.000 0.906 60 Q HN 0.357 nan 8.270 nan 0.000 0.426 61 T N 0.279 114.771 114.554 -0.104 0.000 3.067 61 T HA 0.084 4.437 4.350 0.006 0.000 0.261 61 T C 1.000 175.674 174.700 -0.045 0.000 1.110 61 T CA 0.358 62.413 62.100 -0.075 0.000 1.113 61 T CB 0.155 68.978 68.868 -0.074 0.000 0.917 61 T HN 0.240 nan 8.240 nan 0.000 0.499 62 L N 1.176 122.370 121.223 -0.049 0.000 2.737 62 L HA 0.220 4.563 4.340 0.006 0.000 0.236 62 L C 0.326 177.197 176.870 0.002 0.000 1.219 62 L CA -0.136 54.682 54.840 -0.037 0.000 1.021 62 L CB -0.163 41.845 42.059 -0.085 0.000 1.291 62 L HN 0.384 nan 8.230 nan 0.000 0.470 63 c N -3.090 115.535 118.600 0.042 0.000 3.596 63 c HA 0.139 4.712 4.570 0.006 0.000 0.268 63 c C 2.137 176.298 174.090 0.118 0.000 1.912 63 c CA -0.748 55.690 56.329 0.181 0.000 1.721 63 c CB -0.666 41.932 42.510 0.147 0.000 3.328 63 c HN 0.518 nan 8.230 nan 0.000 0.500 64 R N 2.018 122.547 120.500 0.049 0.000 2.120 64 R HA -0.117 4.227 4.340 0.006 0.000 0.234 64 R C 0.014 176.333 176.300 0.032 0.000 1.123 64 R CA 1.624 57.732 56.100 0.014 0.000 0.975 64 R CB 0.039 30.317 30.300 -0.036 0.000 0.866 64 R HN 0.506 nan 8.270 nan 0.000 0.446 65 D N -0.182 120.254 120.400 0.060 0.000 2.440 65 D HA 0.150 4.793 4.640 0.006 0.000 0.252 65 D C -2.087 174.197 176.300 -0.026 0.000 1.180 65 D CA -2.180 51.844 54.000 0.040 0.000 0.894 65 D CB 2.016 42.880 40.800 0.106 0.000 1.111 65 D HN 0.059 nan 8.370 nan 0.000 0.544 66 P HA 0.083 nan 4.420 nan 0.000 0.249 66 P C 0.614 177.536 177.300 -0.631 0.000 1.229 66 P CA 0.138 62.827 63.100 -0.687 0.000 0.788 66 P CB 0.506 31.767 31.700 -0.732 0.000 1.072 67 K N -0.486 119.766 120.400 -0.247 0.000 2.356 67 K HA 0.087 4.411 4.320 0.006 0.000 0.195 67 K C 1.304 177.888 176.600 -0.027 0.000 1.037 67 K CA 0.085 56.291 56.287 -0.135 0.000 1.014 67 K CB 0.067 32.523 32.500 -0.074 0.000 0.815 67 K HN 0.063 nan 8.250 nan 0.000 0.507 68 S N 0.412 116.128 115.700 0.026 0.000 2.580 68 S HA -0.046 4.427 4.470 0.006 0.000 0.266 68 S C 1.040 175.749 174.600 0.182 0.000 1.354 68 S CA -0.567 57.709 58.200 0.127 0.000 1.008 68 S CB 0.309 63.597 63.200 0.146 0.000 0.898 68 S HN 0.240 nan 8.310 nan 0.000 0.555 69 F N 3.229 123.237 119.950 0.097 0.000 2.095 69 F HA -0.071 4.459 4.527 0.006 0.000 0.298 69 F C 1.667 177.520 175.800 0.088 0.000 1.104 69 F CA 1.897 59.950 58.000 0.088 0.000 1.232 69 F CB -0.884 38.193 39.000 0.128 0.000 0.987 69 F HN 0.625 nan 8.300 nan 0.000 0.475 70 L N -0.739 120.408 121.223 -0.126 0.000 2.051 70 L HA -0.314 4.030 4.340 0.006 0.000 0.214 70 L C 2.405 179.117 176.870 -0.264 0.000 1.076 70 L CA 1.958 56.619 54.840 -0.297 0.000 0.758 70 L CB -1.369 40.619 42.059 -0.119 0.000 0.890 70 L HN 0.248 nan 8.230 nan 0.000 0.433 71 Y N 0.968 121.144 120.300 -0.207 0.000 2.173 71 Y HA -0.339 4.215 4.550 0.006 0.000 0.282 71 Y C 2.742 178.519 175.900 -0.206 0.000 1.192 71 Y CA 1.642 59.645 58.100 -0.162 0.000 1.176 71 Y CB -0.193 38.214 38.460 -0.088 0.000 0.969 71 Y HN 0.070 nan 8.280 nan 0.000 0.519 72 R N -1.074 119.273 120.500 -0.254 0.000 2.081 72 R HA -0.173 4.171 4.340 0.006 0.000 0.235 72 R C 1.941 177.999 176.300 -0.403 0.000 1.131 72 R CA 1.384 57.307 56.100 -0.295 0.000 0.960 72 R CB -0.644 29.514 30.300 -0.237 0.000 0.856 72 R HN 0.279 nan 8.270 nan 0.000 0.436 73 L N 1.026 121.921 121.223 -0.547 0.000 1.944 73 L HA -0.286 4.058 4.340 0.006 0.000 0.218 73 L C 2.758 179.358 176.870 -0.450 0.000 1.075 73 L CA 1.631 56.068 54.840 -0.672 0.000 0.767 73 L CB -1.809 39.763 42.059 -0.812 0.000 0.890 73 L HN 0.365 nan 8.230 nan 0.000 0.434 74 c N 0.115 118.482 118.600 -0.388 0.000 2.383 74 c HA -0.288 4.285 4.570 0.006 0.000 0.271 74 c C 2.523 176.407 174.090 -0.344 0.000 1.138 74 c CA 1.426 57.555 56.329 -0.333 0.000 1.836 74 c CB -0.901 41.383 42.510 -0.375 0.000 2.155 74 c HN 0.583 nan 8.230 nan 0.000 0.460 75 Q N 0.042 119.587 119.800 -0.425 0.000 2.322 75 Q HA 0.335 4.678 4.340 0.006 0.000 0.203 75 Q C 1.095 176.987 176.000 -0.179 0.000 0.923 75 Q CA 0.849 56.451 55.803 -0.335 0.000 0.949 75 Q CB -0.332 28.162 28.738 -0.406 0.000 1.039 75 Q HN 0.947 nan 8.270 nan 0.000 0.496 76 A N 1.802 124.537 122.820 -0.141 0.000 2.610 76 A HA -0.183 4.141 4.320 0.006 0.000 0.299 76 A C -0.270 177.299 177.584 -0.025 0.000 1.487 76 A CA 0.678 52.690 52.037 -0.043 0.000 0.743 76 A CB -1.616 17.370 19.000 -0.023 0.000 1.070 76 A HN 0.286 nan 8.150 nan 0.000 0.439 77 D N -0.094 120.280 120.400 -0.044 0.000 2.312 77 D HA 0.430 5.074 4.640 0.006 0.000 0.252 77 D C -1.129 175.190 176.300 0.032 0.000 1.150 77 D CA -1.725 52.262 54.000 -0.022 0.000 0.870 77 D CB 1.006 41.775 40.800 -0.053 0.000 1.153 77 D HN 0.201 nan 8.370 nan 0.000 0.457 78 P HA 0.013 nan 4.420 nan 0.000 0.239 78 P C -0.021 177.310 177.300 0.052 0.000 1.184 78 P CA 0.546 63.673 63.100 0.044 0.000 0.760 78 P CB 0.439 32.158 31.700 0.031 0.000 0.884 79 D N -1.480 118.952 120.400 0.054 0.000 2.367 79 D HA 0.113 4.757 4.640 0.006 0.000 0.207 79 D C 0.957 177.315 176.300 0.096 0.000 1.034 79 D CA 0.496 54.536 54.000 0.067 0.000 0.861 79 D CB 0.003 40.839 40.800 0.061 0.000 0.943 79 D HN 0.179 nan 8.370 nan 0.000 0.515 80 L N 0.348 121.637 121.223 0.111 0.000 3.141 80 L HA 0.211 4.555 4.340 0.006 0.000 0.267 80 L C 0.850 177.863 176.870 0.238 0.000 1.281 80 L CA -0.094 54.850 54.840 0.174 0.000 1.037 80 L CB 0.799 42.940 42.059 0.137 0.000 1.407 80 L HN -0.204 nan 8.230 nan 0.000 0.566 81 D N 0.148 120.641 120.400 0.156 0.000 2.110 81 D HA -0.125 4.518 4.640 0.006 0.000 0.202 81 D C 2.248 178.596 176.300 0.080 0.000 0.975 81 D CA 1.772 55.843 54.000 0.118 0.000 0.839 81 D CB 0.178 41.023 40.800 0.075 0.000 0.996 81 D HN 0.293 nan 8.370 nan 0.000 0.464 82 S N 0.685 116.429 115.700 0.075 0.000 2.400 82 S HA -0.170 4.304 4.470 0.006 0.000 0.232 82 S C 1.001 175.643 174.600 0.069 0.000 1.025 82 S CA 1.019 59.254 58.200 0.058 0.000 0.993 82 S CB -0.309 62.923 63.200 0.054 0.000 0.808 82 S HN 0.042 nan 8.310 nan 0.000 0.478 83 D N 1.902 122.368 120.400 0.110 0.000 2.395 83 D HA 0.258 4.902 4.640 0.006 0.000 0.250 83 D C -0.034 176.340 176.300 0.124 0.000 1.203 83 D CA 0.435 54.515 54.000 0.134 0.000 0.872 83 D CB -0.115 40.803 40.800 0.197 0.000 0.941 83 D HN 0.550 nan 8.370 nan 0.000 0.504 84 K N 0.817 121.241 120.400 0.040 0.000 2.203 84 K HA 0.257 4.581 4.320 0.006 0.000 0.251 84 K C -0.140 176.452 176.600 -0.013 0.000 0.944 84 K CA -0.929 55.324 56.287 -0.057 0.000 0.829 84 K CB 1.626 34.008 32.500 -0.197 0.000 1.125 84 K HN -0.045 nan 8.250 nan 0.000 0.430 85 D N 0.060 120.462 120.400 0.003 0.000 2.529 85 D HA 0.015 4.659 4.640 0.006 0.000 0.273 85 D C 0.832 177.145 176.300 0.023 0.000 1.197 85 D CA -0.431 53.588 54.000 0.032 0.000 1.070 85 D CB 0.580 41.422 40.800 0.071 0.000 1.134 85 D HN 0.463 nan 8.370 nan 0.000 0.590 86 E N -1.238 118.983 120.200 0.034 0.000 2.118 86 E HA -0.169 4.185 4.350 0.006 0.000 0.195 86 E C 1.694 178.300 176.600 0.010 0.000 0.992 86 E CA 2.221 58.632 56.400 0.019 0.000 0.804 86 E CB -0.462 29.252 29.700 0.023 0.000 0.741 86 E HN 0.628 nan 8.360 nan 0.000 0.458 87 T N -3.952 110.620 114.554 0.029 0.000 3.148 87 T HA 0.263 4.616 4.350 0.006 0.000 0.253 87 T C 1.481 176.170 174.700 -0.017 0.000 1.134 87 T CA 0.653 62.750 62.100 -0.005 0.000 1.051 87 T CB 0.387 69.236 68.868 -0.031 0.000 0.959 87 T HN 0.319 nan 8.240 nan 0.000 0.525 88 G N 1.004 109.796 108.800 -0.014 0.000 2.307 88 G HA2 -0.001 3.962 3.960 0.006 0.000 0.210 88 G HA3 -0.001 3.962 3.960 0.006 0.000 0.210 88 G C 0.471 175.288 174.900 -0.139 0.000 1.005 88 G CA -0.202 44.853 45.100 -0.075 0.000 0.634 88 G HN 1.095 nan 8.290 nan 0.000 0.496 89 A N -0.153 122.671 122.820 0.007 0.000 2.492 89 A HA 0.521 4.844 4.320 0.006 0.000 0.236 89 A C 0.041 177.562 177.584 -0.106 0.000 1.078 89 A CA 0.444 52.518 52.037 0.062 0.000 0.773 89 A CB 0.019 19.241 19.000 0.371 0.000 1.023 89 A HN 0.820 nan 8.150 nan 0.000 0.504 90 Y N -0.047 120.333 120.300 0.133 0.000 2.308 90 Y HA 0.433 4.986 4.550 0.006 0.000 0.329 90 Y C 0.013 175.971 175.900 0.096 0.000 1.111 90 Y CA -0.436 57.724 58.100 0.101 0.000 1.179 90 Y CB 0.945 39.451 38.460 0.077 0.000 1.201 90 Y HN 0.369 nan 8.280 nan 0.000 0.483 91 L N 4.833 126.195 121.223 0.230 0.000 2.307 91 L HA 0.476 4.820 4.340 0.006 0.000 0.282 91 L C -0.323 176.642 176.870 0.158 0.000 1.051 91 L CA -0.788 54.133 54.840 0.135 0.000 0.804 91 L CB 0.693 42.807 42.059 0.091 0.000 1.197 91 L HN 0.529 nan 8.230 nan 0.000 0.431 92 I N 2.171 122.792 120.570 0.085 0.000 2.563 92 I HA 0.086 4.259 4.170 0.006 0.000 0.281 92 I C -0.501 175.586 176.117 -0.050 0.000 1.110 92 I CA -0.480 60.862 61.300 0.070 0.000 1.073 92 I CB 1.913 39.964 38.000 0.086 0.000 1.215 92 I HN 0.492 nan 8.210 nan 0.000 0.460 93 D N 6.991 127.343 120.400 -0.081 0.000 2.736 93 D HA 0.054 4.697 4.640 0.006 0.000 0.228 93 D C -0.176 175.970 176.300 -0.257 0.000 1.077 93 D CA 0.495 54.416 54.000 -0.131 0.000 1.096 93 D CB 0.116 40.855 40.800 -0.102 0.000 1.138 93 D HN 0.221 nan 8.370 nan 0.000 0.461 94 R N 1.008 121.360 120.500 -0.247 0.000 2.740 94 R HA 0.192 4.535 4.340 0.006 0.000 0.273 94 R C -0.480 175.746 176.300 -0.124 0.000 0.998 94 R CA -0.770 55.151 56.100 -0.298 0.000 0.900 94 R CB 0.961 30.952 30.300 -0.514 0.000 1.223 94 R HN 0.281 nan 8.270 nan 0.000 0.466 95 D N 3.806 124.170 120.400 -0.059 0.000 2.458 95 D HA -0.003 4.641 4.640 0.006 0.000 0.243 95 D C -1.453 174.926 176.300 0.131 0.000 1.146 95 D CA -0.902 53.134 54.000 0.060 0.000 0.877 95 D CB 1.402 42.287 40.800 0.142 0.000 1.176 95 D HN 0.121 nan 8.370 nan 0.000 0.461 96 P HA -0.090 nan 4.420 nan 0.000 0.217 96 P C 1.501 178.980 177.300 0.299 0.000 1.154 96 P CA 0.737 64.022 63.100 0.307 0.000 0.841 96 P CB -0.150 31.826 31.700 0.459 0.000 0.790 97 T N -1.595 113.048 114.554 0.149 0.000 2.836 97 T HA -0.195 4.159 4.350 0.006 0.000 0.268 97 T C 1.398 176.030 174.700 -0.114 0.000 1.080 97 T CA 1.455 63.545 62.100 -0.016 0.000 1.128 97 T CB -0.733 68.023 68.868 -0.185 0.000 0.839 97 T HN 0.107 nan 8.240 nan 0.000 0.507 98 Y N -1.373 119.021 120.300 0.156 0.000 2.503 98 Y HA 0.303 4.854 4.550 0.003 0.000 0.277 98 Y C 1.687 177.708 175.900 0.201 0.000 1.102 98 Y CA -0.148 58.037 58.100 0.142 0.000 1.261 98 Y CB -0.055 38.466 38.460 0.102 0.000 1.096 98 Y HN 0.273 nan 8.280 nan 0.000 0.546 99 F N 0.674 120.736 119.950 0.185 0.000 2.664 99 F HA -0.043 4.487 4.527 0.005 0.000 0.297 99 F C 1.908 177.730 175.800 0.036 0.000 1.164 99 F CA 0.565 58.610 58.000 0.076 0.000 1.472 99 F CB -0.152 38.784 39.000 -0.106 0.000 1.108 99 F HN 0.029 nan 8.300 nan 0.000 0.596 100 G N 1.420 110.234 108.800 0.023 0.000 2.637 100 G HA2 -0.217 3.747 3.960 0.006 0.000 0.215 100 G HA3 -0.217 3.747 3.960 0.006 0.000 0.215 100 G C -0.776 174.082 174.900 -0.071 0.000 1.289 100 G CA 0.818 45.915 45.100 -0.006 0.000 0.816 100 G HN 0.234 nan 8.290 nan 0.000 0.580 101 P HA -0.110 nan 4.420 nan 0.000 0.218 101 P C 2.103 179.441 177.300 0.063 0.000 1.150 101 P CA 0.957 64.101 63.100 0.074 0.000 0.841 101 P CB -0.157 31.614 31.700 0.119 0.000 0.784 102 V N -0.736 119.200 119.914 0.036 0.000 2.255 102 V HA -0.230 3.893 4.120 0.006 0.000 0.247 102 V C 2.365 178.434 176.094 -0.042 0.000 1.051 102 V CA 1.759 64.096 62.300 0.062 0.000 1.018 102 V CB -1.174 30.773 31.823 0.208 0.000 0.641 102 V HN 0.073 nan 8.190 nan 0.000 0.445 103 L N 0.348 121.364 121.223 -0.344 0.000 2.141 103 L HA -0.106 4.237 4.340 0.006 0.000 0.209 103 L C 2.030 178.789 176.870 -0.186 0.000 1.094 103 L CA 1.836 56.465 54.840 -0.352 0.000 0.763 103 L CB -1.163 40.507 42.059 -0.649 0.000 0.908 103 L HN 0.385 nan 8.230 nan 0.000 0.437 104 N N -1.810 116.797 118.700 -0.155 0.000 2.069 104 N HA -0.301 4.442 4.740 0.006 0.000 0.191 104 N C 1.862 177.217 175.510 -0.259 0.000 1.031 104 N CA 1.548 54.446 53.050 -0.252 0.000 0.852 104 N CB -0.377 38.066 38.487 -0.073 0.000 1.018 104 N HN 0.392 nan 8.380 nan 0.000 0.423 105 Y N 2.230 122.489 120.300 -0.069 0.000 2.081 105 Y HA -0.174 4.379 4.550 0.006 0.000 0.280 105 Y C 1.938 177.828 175.900 -0.015 0.000 1.163 105 Y CA 1.430 59.552 58.100 0.036 0.000 1.135 105 Y CB -0.470 38.024 38.460 0.058 0.000 0.970 105 Y HN 0.038 nan 8.280 nan 0.000 0.498 106 L N 0.193 121.413 121.223 -0.005 0.000 2.651 106 L HA -0.186 4.158 4.340 0.006 0.000 0.236 106 L C 2.172 178.940 176.870 -0.169 0.000 1.173 106 L CA 1.204 55.990 54.840 -0.090 0.000 0.843 106 L CB -0.496 41.567 42.059 0.007 0.000 0.964 106 L HN 0.357 nan 8.230 nan 0.000 0.454 107 R N -1.104 119.252 120.500 -0.240 0.000 2.084 107 R HA 0.045 4.388 4.340 0.006 0.000 0.209 107 R C 1.746 177.941 176.300 -0.176 0.000 1.173 107 R CA 0.685 56.645 56.100 -0.234 0.000 1.053 107 R CB 0.151 30.264 30.300 -0.312 0.000 0.948 107 R HN 0.546 nan 8.270 nan 0.000 0.460 108 H N -2.302 116.697 119.070 -0.119 0.000 2.784 108 H HA 0.340 4.899 4.556 0.005 0.000 0.273 108 H C 0.506 175.738 175.328 -0.159 0.000 1.112 108 H CA 0.190 56.174 56.048 -0.107 0.000 1.162 108 H CB 1.053 30.785 29.762 -0.049 0.000 1.586 108 H HN 0.382 nan 8.280 nan 0.000 0.548 109 G N 1.914 110.650 108.800 -0.108 0.000 2.249 109 G HA2 -0.263 3.701 3.960 0.006 0.000 0.273 109 G HA3 -0.263 3.701 3.960 0.006 0.000 0.273 109 G C -0.175 174.731 174.900 0.011 0.000 1.036 109 G CA 0.347 45.236 45.100 -0.352 0.000 0.824 109 G HN 0.398 nan 8.290 nan 0.000 0.504 110 K N -1.249 119.287 120.400 0.227 0.000 2.395 110 K HA 0.706 5.030 4.320 0.006 0.000 0.245 110 K C -0.743 176.048 176.600 0.319 0.000 1.017 110 K CA -1.273 55.119 56.287 0.176 0.000 0.852 110 K CB 2.146 34.569 32.500 -0.128 0.000 1.311 110 K HN 0.149 nan 8.250 nan 0.000 0.452 111 L N 1.757 123.097 121.223 0.194 0.000 2.265 111 L HA 0.290 4.634 4.340 0.006 0.000 0.289 111 L C -0.917 176.027 176.870 0.123 0.000 1.033 111 L CA -0.625 54.316 54.840 0.170 0.000 0.814 111 L CB 1.219 43.341 42.059 0.106 0.000 1.203 111 L HN 0.370 nan 8.230 nan 0.000 0.423 112 V N 4.029 124.036 119.914 0.154 0.000 2.326 112 V HA 0.626 4.749 4.120 0.006 0.000 0.281 112 V C -0.311 175.846 176.094 0.105 0.000 1.015 112 V CA -0.522 61.849 62.300 0.120 0.000 0.823 112 V CB 1.077 32.994 31.823 0.156 0.000 1.009 112 V HN 0.625 nan 8.190 nan 0.000 0.436 113 I N 4.758 125.377 120.570 0.082 0.000 2.418 113 I HA 0.444 4.617 4.170 0.006 0.000 0.287 113 I C -0.183 175.972 176.117 0.062 0.000 1.008 113 I CA -0.533 60.816 61.300 0.081 0.000 1.104 113 I CB 1.940 39.991 38.000 0.084 0.000 1.264 113 I HN 0.675 nan 8.210 nan 0.000 0.438 114 N N 6.498 125.232 118.700 0.056 0.000 2.513 114 N HA 0.100 4.844 4.740 0.006 0.000 0.268 114 N C 0.767 176.301 175.510 0.039 0.000 1.180 114 N CA -0.140 52.934 53.050 0.040 0.000 0.948 114 N CB 1.412 39.916 38.487 0.029 0.000 1.083 114 N HN 0.533 nan 8.380 nan 0.000 0.455 115 K N 0.856 121.274 120.400 0.031 0.000 2.144 115 K HA -0.231 4.093 4.320 0.006 0.000 0.209 115 K C 1.355 177.975 176.600 0.033 0.000 1.047 115 K CA 1.761 58.066 56.287 0.030 0.000 0.927 115 K CB 0.032 32.545 32.500 0.022 0.000 0.716 115 K HN 0.657 nan 8.250 nan 0.000 0.454 116 D N 0.565 120.982 120.400 0.028 0.000 2.249 116 D HA -0.114 4.529 4.640 0.006 0.000 0.205 116 D C 0.568 176.895 176.300 0.045 0.000 0.962 116 D CA 0.151 54.168 54.000 0.029 0.000 0.860 116 D CB -0.028 40.780 40.800 0.013 0.000 0.955 116 D HN -0.009 nan 8.370 nan 0.000 0.505 117 L N 1.658 122.910 121.223 0.048 0.000 2.462 117 L HA 0.245 4.589 4.340 0.006 0.000 0.272 117 L C 0.260 177.240 176.870 0.183 0.000 1.166 117 L CA -0.040 54.853 54.840 0.089 0.000 0.880 117 L CB 0.909 43.005 42.059 0.062 0.000 1.142 117 L HN 0.079 nan 8.230 nan 0.000 0.473 118 A N 4.864 127.861 122.820 0.295 0.000 2.404 118 A HA 0.294 4.617 4.320 0.006 0.000 0.273 118 A C 1.150 178.835 177.584 0.168 0.000 1.144 118 A CA -0.554 51.606 52.037 0.205 0.000 0.806 118 A CB 0.139 19.244 19.000 0.176 0.000 1.080 118 A HN 0.828 nan 8.150 nan 0.000 0.509 119 E N 3.159 123.412 120.200 0.088 0.000 2.070 119 E HA -0.272 4.082 4.350 0.006 0.000 0.197 119 E C 0.978 177.566 176.600 -0.020 0.000 1.004 119 E CA 1.824 58.254 56.400 0.049 0.000 0.805 119 E CB -0.483 29.237 29.700 0.034 0.000 0.744 119 E HN 0.829 nan 8.360 nan 0.000 0.451 120 E N 0.831 121.005 120.200 -0.044 0.000 2.187 120 E HA -0.139 4.215 4.350 0.006 0.000 0.199 120 E C 2.083 178.562 176.600 -0.201 0.000 1.004 120 E CA 1.526 57.872 56.400 -0.091 0.000 0.813 120 E CB -0.623 29.035 29.700 -0.069 0.000 0.736 120 E HN 0.524 nan 8.360 nan 0.000 0.468 121 G N -0.400 108.169 108.800 -0.385 0.000 2.464 121 G HA2 -0.123 3.841 3.960 0.006 0.000 0.217 121 G HA3 -0.123 3.841 3.960 0.006 0.000 0.217 121 G C 1.641 176.180 174.900 -0.601 0.000 1.138 121 G CA 0.321 44.906 45.100 -0.860 0.000 0.793 121 G HN 0.157 nan 8.290 nan 0.000 0.539 122 V N 0.719 120.490 119.914 -0.238 0.000 2.244 122 V HA -0.115 4.009 4.120 0.006 0.000 0.244 122 V C 2.652 178.737 176.094 -0.016 0.000 1.042 122 V CA 1.668 63.968 62.300 -0.000 0.000 1.006 122 V CB -0.431 31.442 31.823 0.084 0.000 0.641 122 V HN 0.357 nan 8.190 nan 0.000 0.446 123 L N 0.206 121.404 121.223 -0.040 0.000 2.034 123 L HA -0.242 4.101 4.340 0.006 0.000 0.217 123 L C 2.490 179.345 176.870 -0.024 0.000 1.077 123 L CA 2.117 56.940 54.840 -0.027 0.000 0.769 123 L CB -0.876 41.161 42.059 -0.038 0.000 0.890 123 L HN 0.338 nan 8.230 nan 0.000 0.435 124 E N -0.419 119.741 120.200 -0.066 0.000 2.118 124 E HA -0.207 4.146 4.350 0.006 0.000 0.195 124 E C 2.098 178.684 176.600 -0.022 0.000 0.992 124 E CA 1.279 57.643 56.400 -0.060 0.000 0.804 124 E CB -0.074 29.556 29.700 -0.116 0.000 0.741 124 E HN 0.618 nan 8.360 nan 0.000 0.458 125 E N 0.206 120.400 120.200 -0.010 0.000 2.107 125 E HA -0.062 4.291 4.350 0.006 0.000 0.191 125 E C 2.014 178.748 176.600 0.224 0.000 0.982 125 E CA 0.763 57.198 56.400 0.058 0.000 0.809 125 E CB -0.198 29.606 29.700 0.174 0.000 0.756 125 E HN 0.178 nan 8.360 nan 0.000 0.459 126 A N 1.733 124.661 122.820 0.180 0.000 1.883 126 A HA -0.236 4.087 4.320 0.006 0.000 0.217 126 A C 2.047 179.714 177.584 0.139 0.000 1.186 126 A CA 1.733 53.871 52.037 0.168 0.000 0.624 126 A CB -0.482 18.553 19.000 0.058 0.000 0.822 126 A HN 0.213 nan 8.150 nan 0.000 0.444 127 E N -1.586 118.660 120.200 0.078 0.000 2.107 127 E HA -0.116 4.238 4.350 0.006 0.000 0.191 127 E C 1.782 178.401 176.600 0.032 0.000 0.982 127 E CA 1.084 57.508 56.400 0.040 0.000 0.809 127 E CB -0.258 29.448 29.700 0.010 0.000 0.756 127 E HN 0.721 nan 8.360 nan 0.000 0.459 128 F N 0.395 120.271 119.950 -0.124 0.000 2.134 128 F HA -0.236 4.295 4.527 0.007 0.000 0.299 128 F C 1.685 177.368 175.800 -0.195 0.000 1.097 128 F CA 1.511 59.370 58.000 -0.235 0.000 1.264 128 F CB -0.130 38.616 39.000 -0.424 0.000 1.001 128 F HN -0.007 nan 8.300 nan 0.000 0.479 129 Y N -0.181 120.244 120.300 0.208 0.000 2.519 129 Y HA 0.020 4.573 4.550 0.006 0.000 0.287 129 Y C 0.691 176.637 175.900 0.078 0.000 1.128 129 Y CA 0.401 58.611 58.100 0.183 0.000 1.282 129 Y CB -0.057 38.582 38.460 0.298 0.000 1.027 129 Y HN 0.066 nan 8.280 nan 0.000 0.551 130 N N 1.022 119.817 118.700 0.158 0.000 2.623 130 N HA -0.185 4.558 4.740 0.006 0.000 0.271 130 N C -1.385 174.190 175.510 0.108 0.000 1.206 130 N CA 0.447 53.546 53.050 0.082 0.000 0.666 130 N CB -1.432 37.078 38.487 0.039 0.000 0.887 130 N HN 0.420 nan 8.380 nan 0.000 0.554 131 I N 1.959 122.585 120.570 0.094 0.000 2.714 131 I HA 0.104 4.278 4.170 0.006 0.000 0.276 131 I C 1.435 177.559 176.117 0.012 0.000 1.196 131 I CA -0.519 60.826 61.300 0.074 0.000 1.068 131 I CB 0.907 38.965 38.000 0.097 0.000 1.291 131 I HN 0.181 nan 8.210 nan 0.000 0.530 132 T N 0.377 114.940 114.554 0.015 0.000 2.684 132 T HA -0.169 4.184 4.350 0.006 0.000 0.267 132 T C 1.974 176.661 174.700 -0.023 0.000 1.036 132 T CA 2.073 64.170 62.100 -0.004 0.000 1.148 132 T CB -0.115 68.754 68.868 0.003 0.000 0.863 132 T HN 0.580 nan 8.240 nan 0.000 0.436 133 S N 1.974 117.672 115.700 -0.002 0.000 2.387 133 S HA -0.092 4.381 4.470 0.006 0.000 0.230 133 S C 1.927 176.456 174.600 -0.119 0.000 1.035 133 S CA 0.920 59.124 58.200 0.008 0.000 1.014 133 S CB -0.591 62.691 63.200 0.138 0.000 0.836 133 S HN 0.283 nan 8.310 nan 0.000 0.466 134 L N 1.902 122.936 121.223 -0.315 0.000 2.068 134 L HA 0.183 4.526 4.340 0.006 0.000 0.204 134 L C 2.016 178.761 176.870 -0.208 0.000 1.076 134 L CA 1.276 55.816 54.840 -0.500 0.000 0.753 134 L CB -0.717 40.938 42.059 -0.673 0.000 0.910 134 L HN 0.237 nan 8.230 nan 0.000 0.439 135 I N -0.250 120.247 120.570 -0.121 0.000 2.145 135 I HA -0.351 3.823 4.170 0.006 0.000 0.244 135 I C 2.587 178.675 176.117 -0.048 0.000 1.075 135 I CA 1.329 62.594 61.300 -0.059 0.000 1.332 135 I CB -0.594 37.388 38.000 -0.031 0.000 1.033 135 I HN 0.295 nan 8.210 nan 0.000 0.410 136 K N 1.216 121.589 120.400 -0.045 0.000 2.020 136 K HA -0.186 4.137 4.320 0.006 0.000 0.212 136 K C 2.115 178.700 176.600 -0.024 0.000 1.050 136 K CA 1.877 58.148 56.287 -0.025 0.000 0.929 136 K CB -0.638 31.855 32.500 -0.013 0.000 0.714 136 K HN 0.303 nan 8.250 nan 0.000 0.443 137 L N 0.413 121.612 121.223 -0.039 0.000 2.083 137 L HA -0.185 4.159 4.340 0.006 0.000 0.209 137 L C 2.434 179.293 176.870 -0.019 0.000 1.083 137 L CA 0.760 55.587 54.840 -0.022 0.000 0.752 137 L CB -0.356 41.687 42.059 -0.027 0.000 0.899 137 L HN -0.071 nan 8.230 nan 0.000 0.433 138 V N -0.415 119.477 119.914 -0.036 0.000 2.427 138 V HA -0.246 3.878 4.120 0.006 0.000 0.248 138 V C 2.313 178.401 176.094 -0.009 0.000 1.051 138 V CA 1.615 63.904 62.300 -0.018 0.000 1.048 138 V CB -0.487 31.322 31.823 -0.024 0.000 0.666 138 V HN 0.406 nan 8.190 nan 0.000 0.456 139 K N -0.348 120.045 120.400 -0.013 0.000 2.366 139 K HA -0.095 4.229 4.320 0.006 0.000 0.198 139 K C 1.619 178.218 176.600 -0.002 0.000 1.044 139 K CA 0.955 57.237 56.287 -0.008 0.000 0.973 139 K CB -0.114 32.380 32.500 -0.010 0.000 0.767 139 K HN 0.420 nan 8.250 nan 0.000 0.475 140 D N 0.879 121.278 120.400 -0.001 0.000 2.162 140 D HA -0.077 4.566 4.640 0.006 0.000 0.203 140 D C 1.724 178.030 176.300 0.009 0.000 0.967 140 D CA 0.871 54.873 54.000 0.005 0.000 0.840 140 D CB 0.191 40.995 40.800 0.007 0.000 0.972 140 D HN -0.040 nan 8.370 nan 0.000 0.482 141 K N 0.465 120.871 120.400 0.010 0.000 2.097 141 K HA -0.033 4.291 4.320 0.006 0.000 0.206 141 K C 2.221 178.829 176.600 0.013 0.000 1.049 141 K CA 0.436 56.732 56.287 0.015 0.000 0.933 141 K CB -0.201 32.312 32.500 0.021 0.000 0.717 141 K HN 0.255 nan 8.250 nan 0.000 0.442 142 I N 0.452 121.027 120.570 0.009 0.000 2.252 142 I HA -0.267 3.907 4.170 0.006 0.000 0.245 142 I C 2.454 178.575 176.117 0.007 0.000 1.102 142 I CA 1.141 62.445 61.300 0.007 0.000 1.385 142 I CB -0.176 37.825 38.000 0.001 0.000 1.064 142 I HN 0.123 nan 8.210 nan 0.000 0.414 143 R N 0.485 120.988 120.500 0.005 0.000 2.092 143 R HA -0.183 4.160 4.340 0.006 0.000 0.231 143 R C 2.219 178.524 176.300 0.008 0.000 1.119 143 R CA 1.300 57.403 56.100 0.006 0.000 0.970 143 R CB -0.387 29.916 30.300 0.004 0.000 0.864 143 R HN 0.470 nan 8.270 nan 0.000 0.440 144 E N 1.789 121.994 120.200 0.010 0.000 2.033 144 E HA -0.274 4.079 4.350 0.006 0.000 0.199 144 E C 1.666 178.273 176.600 0.012 0.000 1.011 144 E CA 2.080 58.487 56.400 0.011 0.000 0.815 144 E CB 0.062 29.770 29.700 0.013 0.000 0.755 144 E HN 0.245 nan 8.360 nan 0.000 0.451 145 R N 0.325 120.833 120.500 0.013 0.000 2.280 145 R HA 0.161 4.505 4.340 0.006 0.000 0.195 145 R C 1.714 178.021 176.300 0.012 0.000 0.935 145 R CA 0.971 57.079 56.100 0.013 0.000 1.033 145 R CB -0.444 29.866 30.300 0.016 0.000 0.964 145 R HN 0.144 nan 8.270 nan 0.000 0.489 146 D N 1.351 121.758 120.400 0.010 0.000 2.097 146 D HA -0.104 4.539 4.640 0.006 0.000 0.195 146 D C 1.028 177.333 176.300 0.009 0.000 0.989 146 D CA 2.091 56.097 54.000 0.009 0.000 0.827 146 D CB 0.027 40.831 40.800 0.007 0.000 0.966 146 D HN 0.401 nan 8.370 nan 0.000 0.456 147 S N 0.367 116.073 115.700 0.009 0.000 2.584 147 S HA -0.047 4.426 4.470 0.006 0.000 0.240 147 S C 1.344 175.950 174.600 0.010 0.000 0.975 147 S CA 0.398 58.604 58.200 0.009 0.000 0.949 147 S CB -0.166 63.039 63.200 0.009 0.000 0.761 147 S HN 0.240 nan 8.310 nan 0.000 0.536 148 K N 0.974 121.380 120.400 0.010 0.000 2.444 148 K HA 0.109 4.433 4.320 0.006 0.000 0.193 148 K C 1.022 177.628 176.600 0.010 0.000 1.024 148 K CA 0.461 56.754 56.287 0.010 0.000 1.077 148 K CB -0.192 32.314 32.500 0.010 0.000 0.833 148 K HN 0.323 nan 8.250 nan 0.000 0.517 149 T N 0.897 115.457 114.554 0.009 0.000 3.007 149 T HA -0.062 4.292 4.350 0.006 0.000 0.270 149 T C 0.810 175.516 174.700 0.010 0.000 1.107 149 T CA 0.391 62.496 62.100 0.009 0.000 1.118 149 T CB -0.054 68.819 68.868 0.008 0.000 0.889 149 T HN 0.059 nan 8.240 nan 0.000 0.506 150 S N 2.105 117.812 115.700 0.011 0.000 3.480 150 S HA -0.101 4.373 4.470 0.006 0.000 0.411 150 S C 1.238 175.846 174.600 0.014 0.000 1.164 150 S CA 0.114 58.322 58.200 0.013 0.000 1.084 150 S CB 0.074 63.284 63.200 0.015 0.000 0.759 150 S HN 0.485 nan 8.310 nan 0.000 0.515 151 Q N 2.012 121.821 119.800 0.014 0.000 2.403 151 Q HA 0.046 4.389 4.340 0.006 0.000 0.203 151 Q C 0.119 176.132 176.000 0.022 0.000 0.932 151 Q CA 0.072 55.884 55.803 0.016 0.000 0.945 151 Q CB 0.162 28.908 28.738 0.013 0.000 1.045 151 Q HN 0.548 nan 8.270 nan 0.000 0.511 152 V N 4.925 124.852 119.914 0.023 0.000 2.420 152 V HA 0.006 4.130 4.120 0.006 0.000 0.274 152 V C -1.452 174.665 176.094 0.039 0.000 1.003 152 V CA -0.578 61.740 62.300 0.030 0.000 1.092 152 V CB -0.926 30.913 31.823 0.026 0.000 1.002 152 V HN 0.199 nan 8.190 nan 0.000 0.473 153 P HA 0.314 nan 4.420 nan 0.000 0.277 153 P C -0.309 177.041 177.300 0.083 0.000 1.271 153 P CA -0.415 62.731 63.100 0.076 0.000 0.795 153 P CB 0.998 32.766 31.700 0.112 0.000 1.101 154 V N -1.810 118.148 119.914 0.073 0.000 2.529 154 V HA 0.167 4.290 4.120 0.006 0.000 0.292 154 V C 0.280 176.411 176.094 0.061 0.000 1.028 154 V CA -0.575 61.748 62.300 0.040 0.000 1.074 154 V CB -0.959 30.870 31.823 0.010 0.000 0.958 154 V HN 0.338 nan 8.190 nan 0.000 0.481 155 K N 4.193 124.629 120.400 0.060 0.000 2.447 155 K HA 0.225 4.549 4.320 0.006 0.000 0.281 155 K C -0.400 176.246 176.600 0.077 0.000 1.031 155 K CA 0.084 56.444 56.287 0.122 0.000 1.019 155 K CB -0.012 32.536 32.500 0.080 0.000 0.918 155 K HN 0.840 nan 8.250 nan 0.000 0.476 156 H N 0.714 119.791 119.070 0.011 0.000 2.646 156 H HA 0.128 4.687 4.556 0.005 0.000 0.325 156 H C 0.011 175.320 175.328 -0.032 0.000 1.075 156 H CA -0.595 55.392 56.048 -0.101 0.000 1.421 156 H CB 0.495 30.146 29.762 -0.185 0.000 1.461 156 H HN 0.326 nan 8.280 nan 0.000 0.525 157 V N 1.596 121.472 119.914 -0.062 0.000 2.863 157 V HA 0.478 4.601 4.120 0.006 0.000 0.307 157 V C -0.389 175.710 176.094 0.009 0.000 1.061 157 V CA -0.845 61.505 62.300 0.083 0.000 1.024 157 V CB 0.849 32.698 31.823 0.044 0.000 1.049 157 V HN 0.619 nan 8.190 nan 0.000 0.471 158 Y N 0.774 121.189 120.300 0.192 0.000 2.662 158 Y HA 0.895 5.448 4.550 0.006 0.000 0.335 158 Y C 0.268 176.322 175.900 0.258 0.000 1.066 158 Y CA -1.204 57.043 58.100 0.246 0.000 1.116 158 Y CB 2.138 40.681 38.460 0.137 0.000 1.308 158 Y HN 0.510 nan 8.280 nan 0.000 0.502 159 R N 0.240 120.953 120.500 0.355 0.000 2.680 159 R HA 0.543 4.887 4.340 0.006 0.000 0.269 159 R C -2.124 174.220 176.300 0.074 0.000 1.026 159 R CA -0.967 55.211 56.100 0.130 0.000 0.889 159 R CB 2.157 32.400 30.300 -0.096 0.000 1.241 159 R HN 0.451 nan 8.270 nan 0.000 0.463 160 V N 4.318 124.247 119.914 0.026 0.000 2.304 160 V HA 0.385 4.509 4.120 0.006 0.000 0.278 160 V C 0.409 176.492 176.094 -0.017 0.000 1.018 160 V CA -0.613 61.693 62.300 0.011 0.000 0.814 160 V CB 1.256 33.089 31.823 0.016 0.000 1.021 160 V HN 0.470 nan 8.190 nan 0.000 0.440 161 L N 3.877 125.084 121.223 -0.028 0.000 2.456 161 L HA 0.560 4.903 4.340 0.006 0.000 0.257 161 L C 0.114 176.988 176.870 0.007 0.000 1.162 161 L CA -0.089 54.732 54.840 -0.030 0.000 0.808 161 L CB 0.779 42.813 42.059 -0.041 0.000 1.136 161 L HN 0.617 nan 8.230 nan 0.000 0.466 162 Q N 1.337 121.143 119.800 0.011 0.000 2.315 162 Q HA 0.589 4.932 4.340 0.006 0.000 0.273 162 Q C -1.495 174.531 176.000 0.042 0.000 1.053 162 Q CA -0.658 55.169 55.803 0.039 0.000 0.817 162 Q CB 2.389 31.142 28.738 0.026 0.000 1.326 162 Q HN 0.878 nan 8.270 nan 0.000 0.423 163 C N 0.581 119.927 119.300 0.077 0.000 3.321 163 C HA 0.593 5.057 4.460 0.006 0.000 0.329 163 C C -0.776 174.280 174.990 0.110 0.000 1.394 163 C CA -0.754 58.303 59.018 0.065 0.000 1.291 163 C CB 1.479 29.239 27.740 0.034 0.000 1.606 163 C HN 0.964 nan 8.230 nan 0.000 0.463 164 Q N 0.582 120.429 119.800 0.079 0.000 2.185 164 Q HA 0.314 4.658 4.340 0.006 0.000 0.225 164 Q C 0.984 177.019 176.000 0.058 0.000 0.983 164 Q CA -0.448 55.418 55.803 0.105 0.000 0.950 164 Q CB 1.254 30.034 28.738 0.070 0.000 1.176 164 Q HN 0.781 nan 8.270 nan 0.000 0.510 165 E N 1.124 121.367 120.200 0.072 0.000 2.023 165 E HA -0.294 4.059 4.350 0.006 0.000 0.196 165 E C 1.682 178.248 176.600 -0.057 0.000 1.003 165 E CA 1.873 58.251 56.400 -0.037 0.000 0.809 165 E CB -0.120 29.600 29.700 0.035 0.000 0.755 165 E HN 0.682 nan 8.360 nan 0.000 0.449 166 E N 1.641 121.831 120.200 -0.015 0.000 2.164 166 E HA -0.277 4.077 4.350 0.006 0.000 0.206 166 E C 1.527 178.109 176.600 -0.030 0.000 1.032 166 E CA 1.920 58.309 56.400 -0.019 0.000 0.832 166 E CB -0.490 29.209 29.700 -0.003 0.000 0.742 166 E HN 0.506 nan 8.360 nan 0.000 0.460 167 E N 0.314 120.497 120.200 -0.028 0.000 2.496 167 E HA 0.109 4.463 4.350 0.006 0.000 0.200 167 E C 1.358 177.933 176.600 -0.042 0.000 1.016 167 E CA -0.266 56.118 56.400 -0.028 0.000 0.962 167 E CB 0.346 30.038 29.700 -0.014 0.000 1.071 167 E HN 0.227 nan 8.360 nan 0.000 0.457 168 L N 1.120 122.299 121.223 -0.073 0.000 2.049 168 L HA -0.013 4.331 4.340 0.006 0.000 0.203 168 L C 2.070 178.889 176.870 -0.084 0.000 1.074 168 L CA 2.066 56.845 54.840 -0.103 0.000 0.749 168 L CB -0.734 41.196 42.059 -0.215 0.000 0.907 168 L HN 0.087 nan 8.230 nan 0.000 0.439 169 T N -0.546 113.956 114.554 -0.088 0.000 2.665 169 T HA -0.309 4.045 4.350 0.006 0.000 0.268 169 T C 1.736 176.404 174.700 -0.053 0.000 1.035 169 T CA 1.950 64.006 62.100 -0.074 0.000 1.151 169 T CB -0.248 68.581 68.868 -0.065 0.000 0.862 169 T HN 0.449 nan 8.240 nan 0.000 0.438 170 Q N 0.449 120.224 119.800 -0.042 0.000 2.002 170 Q HA -0.163 4.181 4.340 0.006 0.000 0.204 170 Q C 2.384 178.369 176.000 -0.025 0.000 0.988 170 Q CA 1.821 57.606 55.803 -0.030 0.000 0.843 170 Q CB -0.311 28.413 28.738 -0.025 0.000 0.908 170 Q HN 0.535 nan 8.270 nan 0.000 0.420 171 M N -0.148 119.438 119.600 -0.024 0.000 2.103 171 M HA -0.246 4.238 4.480 0.006 0.000 0.255 171 M C 1.850 178.147 176.300 -0.004 0.000 1.074 171 M CA 2.048 57.340 55.300 -0.015 0.000 1.090 171 M CB -0.122 32.472 32.600 -0.009 0.000 1.325 171 M HN 0.236 nan 8.290 nan 0.000 0.403 172 V N 0.430 120.338 119.914 -0.010 0.000 2.283 172 V HA -0.224 3.899 4.120 0.006 0.000 0.243 172 V C 2.520 178.607 176.094 -0.013 0.000 1.039 172 V CA 2.044 64.340 62.300 -0.006 0.000 1.016 172 V CB -1.193 30.589 31.823 -0.068 0.000 0.650 172 V HN 0.722 nan 8.190 nan 0.000 0.449 173 S N 1.337 117.020 115.700 -0.027 0.000 2.368 173 S HA -0.218 4.256 4.470 0.006 0.000 0.224 173 S C 2.032 176.630 174.600 -0.003 0.000 1.029 173 S CA 1.768 59.955 58.200 -0.021 0.000 0.988 173 S CB -1.148 62.036 63.200 -0.027 0.000 0.838 173 S HN 0.753 nan 8.310 nan 0.000 0.462 174 T N -0.058 114.494 114.554 -0.003 0.000 3.007 174 T HA 0.149 4.503 4.350 0.006 0.000 0.270 174 T C 0.838 175.547 174.700 0.015 0.000 1.107 174 T CA 0.088 62.190 62.100 0.003 0.000 1.118 174 T CB -0.873 67.992 68.868 -0.005 0.000 0.889 174 T HN 0.303 nan 8.240 nan 0.000 0.506 175 M N 2.845 122.459 119.600 0.024 0.000 2.234 175 M HA -0.035 4.449 4.480 0.006 0.000 0.409 175 M C 1.012 177.358 176.300 0.078 0.000 1.378 175 M CA 0.163 55.489 55.300 0.044 0.000 0.815 175 M CB 0.049 32.701 32.600 0.086 0.000 1.971 175 M HN 0.339 nan 8.290 nan 0.000 0.506 176 S N 1.840 117.586 115.700 0.078 0.000 2.658 176 S HA -0.050 4.424 4.470 0.006 0.000 0.249 176 S C -0.154 174.594 174.600 0.246 0.000 1.363 176 S CA -0.433 57.854 58.200 0.145 0.000 0.964 176 S CB 0.459 63.743 63.200 0.139 0.000 0.973 176 S HN 0.694 nan 8.310 nan 0.000 0.588 177 D N -0.342 120.191 120.400 0.221 0.000 2.371 177 D HA 0.425 5.069 4.640 0.006 0.000 0.256 177 D C 1.051 177.423 176.300 0.120 0.000 1.193 177 D CA 1.556 55.643 54.000 0.144 0.000 0.881 177 D CB 0.116 40.968 40.800 0.086 0.000 1.143 177 D HN 0.765 nan 8.370 nan 0.000 0.473 178 G N 2.958 111.785 108.800 0.046 0.000 2.241 178 G HA2 -0.282 3.682 3.960 0.006 0.000 0.244 178 G HA3 -0.282 3.682 3.960 0.006 0.000 0.244 178 G C 0.043 174.868 174.900 -0.125 0.000 0.998 178 G CA -0.018 45.028 45.100 -0.091 0.000 0.621 178 G HN 0.477 nan 8.290 nan 0.000 0.519 179 W N 3.010 124.312 121.300 0.003 0.000 2.311 179 W HA 0.663 5.327 4.660 0.007 0.000 0.310 179 W C 0.671 177.211 176.519 0.035 0.000 1.274 179 W CA -0.538 56.811 57.345 0.006 0.000 1.215 179 W CB 0.847 30.316 29.460 0.014 0.000 1.227 179 W HN -0.113 nan 8.180 nan 0.000 0.523 180 K N 3.179 123.720 120.400 0.236 0.000 2.139 180 K HA 0.498 4.822 4.320 0.006 0.000 0.243 180 K C -1.161 175.601 176.600 0.270 0.000 0.983 180 K CA -1.156 55.255 56.287 0.206 0.000 0.890 180 K CB 1.360 33.937 32.500 0.129 0.000 1.090 180 K HN 0.437 nan 8.250 nan 0.000 0.445 181 F N 1.423 121.434 119.950 0.102 0.000 2.427 181 F HA 0.205 4.735 4.527 0.005 0.000 0.346 181 F C 0.891 176.746 175.800 0.092 0.000 1.120 181 F CA -0.161 57.896 58.000 0.095 0.000 1.033 181 F CB 1.126 40.167 39.000 0.068 0.000 1.126 181 F HN 0.455 nan 8.300 nan 0.000 0.462 182 E N 3.171 123.101 120.200 -0.449 0.000 2.279 182 E HA 0.092 4.445 4.350 0.006 0.000 0.199 182 E C -0.420 175.904 176.600 -0.459 0.000 0.893 182 E CA 0.292 56.545 56.400 -0.246 0.000 0.978 182 E CB 0.464 30.127 29.700 -0.062 0.000 0.964 182 E HN 0.733 nan 8.360 nan 0.000 0.486 183 Q N 0.019 119.344 119.800 -0.792 0.000 2.647 183 Q HA 0.405 4.748 4.340 0.006 0.000 0.283 183 Q C -1.930 173.823 176.000 -0.413 0.000 0.943 183 Q CA -0.605 54.904 55.803 -0.491 0.000 0.813 183 Q CB 1.521 30.173 28.738 -0.143 0.000 1.477 183 Q HN 0.088 nan 8.270 nan 0.000 0.393 184 L N -0.232 120.978 121.223 -0.023 0.000 2.327 184 L HA 0.987 5.331 4.340 0.006 0.000 0.258 184 L C -1.261 175.718 176.870 0.182 0.000 1.024 184 L CA -0.834 54.083 54.840 0.129 0.000 0.825 184 L CB 1.803 44.035 42.059 0.288 0.000 1.386 184 L HN 0.457 nan 8.230 nan 0.000 0.417 185 V N -2.454 117.590 119.914 0.217 0.000 3.087 185 V HA 0.767 4.890 4.120 0.006 0.000 0.306 185 V C -0.106 175.967 176.094 -0.034 0.000 1.187 185 V CA -0.340 62.030 62.300 0.116 0.000 0.999 185 V CB 1.067 32.903 31.823 0.021 0.000 1.049 185 V HN 1.157 nan 8.190 nan 0.000 0.431 186 S N 1.759 117.274 115.700 -0.308 0.000 2.614 186 S HA 0.607 5.081 4.470 0.006 0.000 0.265 186 S C 0.112 174.434 174.600 -0.463 0.000 1.303 186 S CA -0.549 57.122 58.200 -0.882 0.000 1.000 186 S CB 0.655 63.452 63.200 -0.672 0.000 0.935 186 S HN 0.744 nan 8.310 nan 0.000 0.551 187 I N 2.822 123.108 120.570 -0.472 0.000 3.283 187 I HA 0.292 4.466 4.170 0.006 0.000 0.342 187 I C 0.791 176.785 176.117 -0.206 0.000 1.510 187 I CA 0.282 61.440 61.300 -0.237 0.000 1.006 187 I CB -0.556 37.355 38.000 -0.147 0.000 1.596 187 I HN 0.937 nan 8.210 nan 0.000 0.509 188 G N 2.356 111.013 108.800 -0.239 0.000 3.285 188 G HA2 -0.173 3.790 3.960 0.006 0.000 0.685 188 G HA3 -0.173 3.790 3.960 0.006 0.000 0.685 188 G C 0.016 174.849 174.900 -0.112 0.000 0.938 188 G CA -0.036 44.977 45.100 -0.146 0.000 0.778 188 G HN 0.502 nan 8.290 nan 0.000 0.515 189 S N 1.399 117.057 115.700 -0.070 0.000 2.891 189 S HA 0.648 5.121 4.470 0.006 0.000 0.186 189 S C 0.693 175.294 174.600 0.003 0.000 1.401 189 S CA 0.273 58.467 58.200 -0.010 0.000 1.035 189 S CB 1.307 64.533 63.200 0.044 0.000 1.293 189 S HN 1.498 nan 8.310 nan 0.000 0.493 197 D N 2.226 122.628 120.400 0.003 0.000 2.255 197 D HA -0.047 4.597 4.640 0.006 0.000 0.224 197 D C 1.039 177.342 176.300 0.005 0.000 0.997 197 D CA 1.704 55.707 54.000 0.006 0.000 0.906 197 D CB 0.081 40.885 40.800 0.008 0.000 1.047 197 D HN 0.666 nan 8.370 nan 0.000 0.458 198 Q N -0.093 119.708 119.800 0.002 0.000 1.341 198 Q HA -0.314 4.030 4.340 0.006 0.000 0.428 198 Q C -0.213 175.790 176.000 0.005 0.000 0.983 198 Q CA 0.855 56.658 55.803 0.000 0.000 0.569 198 Q CB -1.152 27.582 28.738 -0.007 0.000 4.882 198 Q HN 0.188 nan 8.270 nan 0.000 0.593 199 A N 0.476 123.296 122.820 -0.001 0.000 2.346 199 A HA 0.350 4.674 4.320 0.006 0.000 0.252 199 A C 0.710 178.299 177.584 0.008 0.000 1.089 199 A CA 0.543 52.584 52.037 0.007 0.000 0.797 199 A CB 0.969 19.964 19.000 -0.009 0.000 1.047 199 A HN 0.744 nan 8.150 nan 0.000 0.494 200 E N -0.910 119.317 120.200 0.046 0.000 2.444 200 E HA 0.331 4.684 4.350 0.006 0.000 0.203 200 E C -0.869 175.729 176.600 -0.002 0.000 0.847 200 E CA 0.367 56.804 56.400 0.062 0.000 1.142 200 E CB 0.262 30.067 29.700 0.175 0.000 1.125 200 E HN 0.536 nan 8.360 nan 0.000 0.521 201 F N 0.439 120.395 119.950 0.011 0.000 2.588 201 F HA 0.490 5.021 4.527 0.006 0.000 0.310 201 F C -0.357 175.450 175.800 0.011 0.000 1.082 201 F CA -0.923 57.087 58.000 0.016 0.000 0.929 201 F CB 1.625 40.641 39.000 0.027 0.000 1.254 201 F HN -0.127 nan 8.300 nan 0.000 0.455 202 L N 1.214 122.533 121.223 0.160 0.000 2.421 202 L HA 0.804 5.148 4.340 0.006 0.000 0.267 202 L C -0.780 176.171 176.870 0.134 0.000 1.036 202 L CA -1.069 53.833 54.840 0.103 0.000 0.829 202 L CB 1.939 44.019 42.059 0.035 0.000 1.437 202 L HN 0.718 nan 8.230 nan 0.000 0.488 203 C N 0.418 119.757 119.300 0.066 0.000 3.252 203 C HA 0.380 4.844 4.460 0.006 0.000 0.447 203 C C -0.850 174.124 174.990 -0.026 0.000 0.926 203 C CA -0.632 58.406 59.018 0.033 0.000 1.211 203 C CB -0.161 27.631 27.740 0.088 0.000 1.616 203 C HN 0.493 nan 8.230 nan 0.000 0.626 204 V N 5.284 125.145 119.914 -0.088 0.000 2.785 204 V HA 0.815 4.939 4.120 0.006 0.000 0.300 204 V C 0.406 176.449 176.094 -0.085 0.000 1.062 204 V CA 0.128 62.400 62.300 -0.046 0.000 1.029 204 V CB 1.537 33.353 31.823 -0.012 0.000 1.024 204 V HN 1.510 nan 8.190 nan 0.000 0.477 205 V N 2.034 121.988 119.914 0.067 0.000 2.969 205 V HA 0.860 4.983 4.120 0.006 0.000 0.304 205 V C -0.550 175.702 176.094 0.263 0.000 1.192 205 V CA 0.155 62.534 62.300 0.132 0.000 0.962 205 V CB 2.273 34.179 31.823 0.139 0.000 1.045 205 V HN 1.149 nan 8.190 nan 0.000 0.428 206 S N 4.376 120.182 115.700 0.177 0.000 2.689 206 S HA 0.888 5.362 4.470 0.006 0.000 0.306 206 S C -0.774 173.754 174.600 -0.119 0.000 1.104 206 S CA -0.581 57.557 58.200 -0.104 0.000 0.973 206 S CB 2.145 65.181 63.200 -0.273 0.000 1.121 206 S HN 1.265 nan 8.310 nan 0.000 0.523 207 K N 0.350 120.493 120.400 -0.428 0.000 2.546 207 K HA 0.334 4.658 4.320 0.006 0.000 0.264 207 K C -1.354 174.897 176.600 -0.581 0.000 0.937 207 K CA -0.490 55.404 56.287 -0.655 0.000 0.833 207 K CB 2.039 33.692 32.500 -1.412 0.000 1.378 207 K HN 0.830 nan 8.250 nan 0.000 0.432 208 E N 3.359 123.238 120.200 -0.535 0.000 2.319 208 E HA 0.276 4.630 4.350 0.006 0.000 0.268 208 E C -0.793 175.589 176.600 -0.363 0.000 1.050 208 E CA -0.395 55.680 56.400 -0.542 0.000 0.878 208 E CB 0.745 30.217 29.700 -0.380 0.000 1.066 208 E HN 0.491 nan 8.360 nan 0.000 0.406 209 L N 4.389 125.450 121.223 -0.270 0.000 2.669 209 L HA 0.198 4.541 4.340 0.006 0.000 0.273 209 L C -0.246 176.547 176.870 -0.129 0.000 1.441 209 L CA -0.616 54.108 54.840 -0.194 0.000 0.745 209 L CB 0.051 42.008 42.059 -0.169 0.000 1.044 209 L HN 0.628 nan 8.230 nan 0.000 0.523 210 H N 0.000 118.991 119.070 -0.132 0.000 2.539 210 H HA 0.000 4.560 4.556 0.007 0.000 0.296 210 H CA 0.000 55.994 56.048 -0.090 0.000 1.023 210 H CB 0.000 29.712 29.762 -0.084 0.000 1.292 210 H HN 0.000 nan 8.280 nan 0.000 0.496