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 2is3_1_A DATA FIRST_RESID 7 DATA SEQUENCE LTGLCDRFRG FYPVVIDVET AGFNAKTDAL LEIAAITLKX DEQGWLXPDT DATA SEQUENCE TLHFHVEPFV GANLQPEALA FNGIDPNDPD RGAVSEYEAL HEIFKVVRKG DATA SEQUENCE IKASGCNRAI XVAHNANFDH SFXXAAAERA SLKRNPFHPF ATFDTAALAG DATA SEQUENCE LALGQTVLSK ACQTAGXDFD STQAHSALYD TERTAVLFCE IVNRWKRLGG DATA SEQUENCE WPL 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.928 176.870 0.097 0.000 1.165 7 L CA 0.000 54.842 54.840 0.003 0.000 0.813 7 L CB 0.000 42.042 42.059 -0.029 0.000 0.961 8 T N 0.717 115.281 114.554 0.016 0.000 2.908 8 T HA 0.410 4.760 4.350 -0.000 0.000 0.325 8 T C 0.523 175.232 174.700 0.015 0.000 1.092 8 T CA 1.558 63.654 62.100 -0.006 0.000 1.125 8 T CB 0.757 69.610 68.868 -0.025 0.000 1.016 8 T HN 0.740 nan 8.240 nan 0.000 0.550 9 G N 1.728 110.527 108.800 -0.000 0.000 3.067 9 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.686 9 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.686 9 G C 0.126 175.025 174.900 -0.003 0.000 1.119 9 G CA -0.297 44.811 45.100 0.013 0.000 0.790 9 G HN 0.730 nan 8.290 nan 0.000 0.605 10 L N 2.856 124.088 121.223 0.014 0.000 2.156 10 L HA 0.062 4.402 4.340 -0.000 0.000 0.208 10 L C 3.061 179.952 176.870 0.035 0.000 1.095 10 L CA 2.912 57.758 54.840 0.009 0.000 0.770 10 L CB -0.502 41.594 42.059 0.061 0.000 0.914 10 L HN 1.398 nan 8.230 nan 0.000 0.439 11 C N -1.950 117.394 119.300 0.073 0.000 2.511 11 C HA 0.071 4.531 4.460 -0.000 0.000 0.277 11 C C 1.490 176.511 174.990 0.050 0.000 1.451 11 C CA 0.103 59.178 59.018 0.094 0.000 1.735 11 C CB -1.470 26.330 27.740 0.099 0.000 1.704 11 C HN 0.528 nan 8.230 nan 0.000 0.571 12 D N 0.253 120.662 120.400 0.015 0.000 2.407 12 D HA 0.037 4.677 4.640 -0.000 0.000 0.208 12 D C 2.121 178.401 176.300 -0.034 0.000 1.083 12 D CA 0.194 54.219 54.000 0.040 0.000 0.844 12 D CB -0.181 40.680 40.800 0.101 0.000 0.967 12 D HN 0.394 nan 8.370 nan 0.000 0.506 13 R N 0.225 120.529 120.500 -0.326 0.000 2.127 13 R HA 0.088 4.428 4.340 -0.000 0.000 0.217 13 R C 0.272 175.896 176.300 -1.126 0.000 1.074 13 R CA 0.764 56.270 56.100 -0.989 0.000 0.991 13 R CB -0.131 29.359 30.300 -1.351 0.000 0.895 13 R HN 0.010 nan 8.270 nan 0.000 0.450 14 F N 1.196 121.099 119.950 -0.078 0.000 2.623 14 F HA 0.293 4.820 4.527 -0.000 0.000 0.361 14 F C -0.368 175.345 175.800 -0.146 0.000 1.469 14 F CA -1.068 56.919 58.000 -0.023 0.000 1.126 14 F CB 0.424 39.563 39.000 0.232 0.000 1.221 14 F HN -0.138 nan 8.300 nan 0.000 0.536 15 R N -0.729 119.742 120.500 -0.048 0.000 3.038 15 R HA -0.175 4.165 4.340 -0.000 0.000 0.242 15 R C 0.971 177.197 176.300 -0.123 0.000 0.866 15 R CA 0.725 56.747 56.100 -0.130 0.000 0.601 15 R CB -2.612 27.538 30.300 -0.250 0.000 1.107 15 R HN 0.949 nan 8.270 nan 0.000 0.492 16 G N -2.043 106.791 108.800 0.057 0.000 2.184 16 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.264 16 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.264 16 G C 0.013 175.146 174.900 0.388 0.000 0.975 16 G CA 0.248 45.452 45.100 0.173 0.000 0.642 16 G HN 0.425 nan 8.290 nan 0.000 0.536 17 F N 0.066 120.105 119.950 0.148 0.000 2.412 17 F HA 0.566 5.093 4.527 -0.000 0.000 0.348 17 F C 0.462 176.382 175.800 0.201 0.000 1.102 17 F CA -1.992 56.075 58.000 0.112 0.000 1.196 17 F CB 0.697 39.708 39.000 0.020 0.000 1.144 17 F HN 0.114 nan 8.300 nan 0.000 0.541 18 Y N 5.991 126.379 120.300 0.148 0.000 2.587 18 Y HA 0.382 4.932 4.550 -0.000 0.000 0.328 18 Y C -2.377 173.516 175.900 -0.011 0.000 0.980 18 Y CA -2.947 55.197 58.100 0.074 0.000 1.272 18 Y CB 0.664 39.104 38.460 -0.034 0.000 1.094 18 Y HN 0.306 nan 8.280 nan 0.000 0.503 19 P HA 0.091 nan 4.420 nan 0.000 0.271 19 P C -1.078 176.139 177.300 -0.139 0.000 1.216 19 P CA 0.210 63.222 63.100 -0.147 0.000 0.776 19 P CB 2.007 33.631 31.700 -0.127 0.000 0.881 20 V N 4.154 124.060 119.914 -0.013 0.000 2.569 20 V HA 0.134 4.254 4.120 -0.000 0.000 0.301 20 V C 0.117 176.249 176.094 0.063 0.000 1.044 20 V CA -0.826 61.539 62.300 0.109 0.000 0.874 20 V CB 2.390 34.422 31.823 0.350 0.000 1.002 20 V HN 0.244 nan 8.190 nan 0.000 0.424 21 V N 6.663 126.586 119.914 0.016 0.000 2.488 21 V HA 0.466 4.586 4.120 -0.000 0.000 0.277 21 V C -0.065 176.050 176.094 0.036 0.000 1.046 21 V CA 0.017 62.307 62.300 -0.017 0.000 0.986 21 V CB 1.133 32.945 31.823 -0.018 0.000 0.989 21 V HN 0.656 nan 8.190 nan 0.000 0.475 22 I N 4.033 124.613 120.570 0.017 0.000 2.533 22 I HA 0.451 4.621 4.170 -0.000 0.000 0.290 22 I C -0.922 175.215 176.117 0.034 0.000 1.056 22 I CA -0.337 60.976 61.300 0.022 0.000 1.057 22 I CB 2.337 40.315 38.000 -0.037 0.000 1.240 22 I HN 0.603 nan 8.210 nan 0.000 0.423 23 D N 4.466 124.896 120.400 0.050 0.000 2.457 23 D HA 0.711 5.351 4.640 -0.000 0.000 0.240 23 D C -1.403 174.925 176.300 0.046 0.000 1.041 23 D CA -0.278 53.759 54.000 0.062 0.000 0.861 23 D CB 2.422 43.268 40.800 0.078 0.000 1.394 23 D HN 0.101 nan 8.370 nan 0.000 0.473 24 V N 2.244 122.178 119.914 0.034 0.000 3.001 24 V HA 0.536 4.656 4.120 -0.000 0.000 0.314 24 V C -0.792 175.281 176.094 -0.035 0.000 1.099 24 V CA -0.710 61.583 62.300 -0.012 0.000 0.989 24 V CB 2.168 33.969 31.823 -0.036 0.000 1.040 24 V HN 0.549 nan 8.190 nan 0.000 0.434 25 E N 1.901 122.060 120.200 -0.067 0.000 2.246 25 E HA 0.544 4.894 4.350 -0.000 0.000 0.266 25 E C -0.865 175.643 176.600 -0.154 0.000 0.880 25 E CA -0.371 55.984 56.400 -0.074 0.000 0.762 25 E CB 2.409 32.113 29.700 0.006 0.000 1.180 25 E HN 0.873 nan 8.360 nan 0.000 0.416 26 T N -2.093 112.329 114.554 -0.220 0.000 2.916 26 T HA 0.599 4.949 4.350 -0.000 0.000 0.292 26 T C 0.894 175.536 174.700 -0.097 0.000 1.055 26 T CA -0.308 61.617 62.100 -0.293 0.000 1.009 26 T CB 1.859 70.250 68.868 -0.794 0.000 1.118 26 T HN 0.285 nan 8.240 nan 0.000 0.497 27 A N 1.046 123.851 122.820 -0.025 0.000 2.015 27 A HA 0.566 4.886 4.320 -0.000 0.000 0.219 27 A C 1.269 178.931 177.584 0.130 0.000 1.163 27 A CA 1.089 53.156 52.037 0.051 0.000 0.646 27 A CB -0.936 18.093 19.000 0.049 0.000 0.806 27 A HN 1.567 nan 8.150 nan 0.000 0.448 28 G N -2.992 105.910 108.800 0.171 0.000 2.550 28 G HA2 0.385 4.345 3.960 -0.000 0.000 0.293 28 G HA3 0.385 4.345 3.960 -0.000 0.000 0.293 28 G C 0.204 175.346 174.900 0.403 0.000 1.402 28 G CA -0.093 45.187 45.100 0.299 0.000 0.784 28 G HN 0.517 nan 8.290 nan 0.000 0.482 29 F N -0.454 119.642 119.950 0.243 0.000 2.558 29 F HA 0.305 4.832 4.527 -0.000 0.000 0.298 29 F C 0.711 176.693 175.800 0.303 0.000 1.119 29 F CA 0.138 58.298 58.000 0.267 0.000 1.451 29 F CB 0.276 39.349 39.000 0.120 0.000 1.091 29 F HN 0.263 nan 8.300 nan 0.000 0.563 30 N N 1.491 119.856 118.700 -0.558 0.000 2.420 30 N HA 0.239 4.979 4.740 -0.000 0.000 0.249 30 N C 0.948 176.168 175.510 -0.482 0.000 1.033 30 N CA 0.544 53.161 53.050 -0.721 0.000 0.944 30 N CB 1.626 39.621 38.487 -0.821 0.000 1.113 30 N HN 0.262 nan 8.380 nan 0.000 0.502 31 A N 4.625 126.924 122.820 -0.868 0.000 1.972 31 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 31 A C 1.947 179.211 177.584 -0.532 0.000 1.169 31 A CA 1.421 52.665 52.037 -1.322 0.000 0.635 31 A CB -0.067 18.296 19.000 -1.063 0.000 0.810 31 A HN 0.732 nan 8.150 nan 0.000 0.446 32 K N -0.969 119.234 120.400 -0.329 0.000 2.116 32 K HA -0.041 4.279 4.320 -0.000 0.000 0.203 32 K C 2.209 178.779 176.600 -0.049 0.000 1.052 32 K CA 1.656 57.835 56.287 -0.181 0.000 0.952 32 K CB -0.078 32.334 32.500 -0.147 0.000 0.729 32 K HN 0.696 nan 8.250 nan 0.000 0.446 33 T N -1.608 112.935 114.554 -0.018 0.000 3.046 33 T HA 0.059 4.409 4.350 -0.000 0.000 0.242 33 T C 0.571 175.412 174.700 0.236 0.000 1.018 33 T CA -0.133 62.039 62.100 0.120 0.000 1.131 33 T CB -0.018 68.864 68.868 0.024 0.000 0.904 33 T HN -0.174 nan 8.240 nan 0.000 0.459 34 D N 2.291 122.800 120.400 0.182 0.000 2.339 34 D HA 0.590 5.230 4.640 -0.000 0.000 0.245 34 D C -0.021 176.519 176.300 0.399 0.000 1.115 34 D CA -0.141 54.002 54.000 0.238 0.000 0.917 34 D CB 1.321 42.266 40.800 0.242 0.000 1.192 34 D HN 0.569 nan 8.370 nan 0.000 0.428 35 A N 1.118 124.063 122.820 0.209 0.000 2.340 35 A HA 0.341 4.661 4.320 -0.000 0.000 0.268 35 A C -0.365 177.315 177.584 0.161 0.000 1.100 35 A CA -0.480 51.666 52.037 0.182 0.000 0.803 35 A CB 0.462 19.440 19.000 -0.036 0.000 1.043 35 A HN 0.412 nan 8.150 nan 0.000 0.488 36 L N 2.228 123.568 121.223 0.194 0.000 2.305 36 L HA 0.419 4.759 4.340 -0.000 0.000 0.281 36 L C 0.318 177.207 176.870 0.032 0.000 1.085 36 L CA 0.171 55.050 54.840 0.065 0.000 0.813 36 L CB 0.570 42.700 42.059 0.120 0.000 1.157 36 L HN 0.730 nan 8.230 nan 0.000 0.436 37 L N 3.047 124.264 121.223 -0.011 0.000 2.717 37 L HA 0.435 4.775 4.340 -0.000 0.000 0.239 37 L C 0.274 177.171 176.870 0.046 0.000 1.086 37 L CA 0.008 54.863 54.840 0.024 0.000 0.897 37 L CB 0.439 42.511 42.059 0.022 0.000 1.214 37 L HN 0.677 nan 8.230 nan 0.000 0.508 38 E N 0.284 120.489 120.200 0.008 0.000 2.388 38 E HA 0.460 4.810 4.350 -0.000 0.000 0.282 38 E C -1.879 174.706 176.600 -0.025 0.000 1.026 38 E CA -0.456 55.934 56.400 -0.017 0.000 0.820 38 E CB 3.111 32.831 29.700 0.032 0.000 1.226 38 E HN 0.009 nan 8.360 nan 0.000 0.432 39 I N 2.147 122.695 120.570 -0.036 0.000 2.752 39 I HA 0.785 4.955 4.170 -0.000 0.000 0.295 39 I C -1.977 174.198 176.117 0.098 0.000 1.219 39 I CA -0.409 60.907 61.300 0.026 0.000 1.030 39 I CB 1.758 39.760 38.000 0.004 0.000 1.259 39 I HN 0.621 nan 8.210 nan 0.000 0.423 40 A N 5.559 128.455 122.820 0.127 0.000 2.449 40 A HA 0.982 5.302 4.320 -0.000 0.000 0.302 40 A C -1.434 176.225 177.584 0.125 0.000 1.048 40 A CA -0.227 51.912 52.037 0.170 0.000 0.708 40 A CB 1.741 20.850 19.000 0.181 0.000 1.274 40 A HN 1.093 nan 8.150 nan 0.000 0.410 41 A N 1.615 124.518 122.820 0.137 0.000 2.422 41 A HA 0.808 5.128 4.320 -0.000 0.000 0.302 41 A C -1.173 176.483 177.584 0.121 0.000 1.041 41 A CA -0.307 51.812 52.037 0.136 0.000 0.708 41 A CB 0.911 20.021 19.000 0.184 0.000 1.257 41 A HN 0.806 nan 8.150 nan 0.000 0.414 42 I N 2.234 122.868 120.570 0.107 0.000 2.478 42 I HA 0.344 4.514 4.170 -0.000 0.000 0.287 42 I C 0.507 176.684 176.117 0.101 0.000 1.042 42 I CA -0.392 60.964 61.300 0.093 0.000 1.067 42 I CB 2.564 40.602 38.000 0.063 0.000 1.233 42 I HN 0.804 nan 8.210 nan 0.000 0.431 43 T N 4.725 119.352 114.554 0.122 0.000 2.849 43 T HA 0.702 5.052 4.350 -0.000 0.000 0.284 43 T C -0.187 174.536 174.700 0.039 0.000 1.004 43 T CA -0.670 61.497 62.100 0.112 0.000 1.021 43 T CB 1.193 70.204 68.868 0.239 0.000 1.013 43 T HN 0.313 nan 8.240 nan 0.000 0.527 44 L N 1.092 122.271 121.223 -0.073 0.000 2.319 44 L HA 0.738 5.078 4.340 -0.000 0.000 0.267 44 L C 0.117 176.960 176.870 -0.045 0.000 1.011 44 L CA -1.286 53.538 54.840 -0.027 0.000 0.818 44 L CB 1.937 44.008 42.059 0.020 0.000 1.316 44 L HN 0.920 nan 8.230 nan 0.000 0.432 48 E N -0.608 119.633 120.200 0.069 0.000 2.510 48 E HA -0.091 4.259 4.350 -0.000 0.000 0.202 48 E C 0.912 177.520 176.600 0.014 0.000 1.072 48 E CA 1.131 57.555 56.400 0.040 0.000 0.883 48 E CB -0.065 29.662 29.700 0.044 0.000 0.818 48 E HN 0.277 nan 8.360 nan 0.000 0.548 49 Q N -1.175 118.631 119.800 0.010 0.000 2.247 49 Q HA 0.230 4.570 4.340 -0.000 0.000 0.211 49 Q C 1.125 176.882 176.000 -0.404 0.000 0.861 49 Q CA 0.644 56.386 55.803 -0.103 0.000 0.949 49 Q CB 1.179 29.972 28.738 0.092 0.000 1.115 49 Q HN 0.304 nan 8.270 nan 0.000 0.507 50 G N 0.606 109.236 108.800 -0.284 0.000 2.132 50 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.234 50 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.234 50 G C -0.595 174.066 174.900 -0.400 0.000 0.989 50 G CA -0.216 44.691 45.100 -0.322 0.000 0.676 50 G HN 0.223 nan 8.290 nan 0.000 0.522 51 W N -0.773 120.542 121.300 0.026 0.000 2.376 51 W HA 0.750 5.410 4.660 0.000 0.000 0.322 51 W C 0.478 177.004 176.519 0.011 0.000 1.160 51 W CA -1.261 56.093 57.345 0.015 0.000 1.218 51 W CB 0.944 30.416 29.460 0.019 0.000 1.205 51 W HN 0.175 nan 8.180 nan 0.000 0.559 55 D N -1.231 119.209 120.400 0.067 0.000 2.979 55 D HA 0.241 4.881 4.640 -0.000 0.000 0.184 55 D C -0.409 175.933 176.300 0.071 0.000 1.417 55 D CA 0.529 54.572 54.000 0.072 0.000 1.527 55 D CB 0.317 41.170 40.800 0.087 0.000 1.199 55 D HN 0.323 nan 8.370 nan 0.000 0.198 56 T N 0.104 114.709 114.554 0.086 0.000 2.875 56 T HA 0.615 4.965 4.350 -0.000 0.000 0.284 56 T C -0.625 174.121 174.700 0.077 0.000 0.995 56 T CA -0.288 61.860 62.100 0.080 0.000 1.060 56 T CB 1.572 70.497 68.868 0.095 0.000 0.967 56 T HN 0.042 nan 8.240 nan 0.000 0.476 57 T N 3.555 118.143 114.554 0.058 0.000 2.792 57 T HA 0.629 4.979 4.350 -0.000 0.000 0.280 57 T C -0.510 174.215 174.700 0.043 0.000 0.990 57 T CA -0.543 61.587 62.100 0.050 0.000 0.960 57 T CB 0.475 69.357 68.868 0.023 0.000 0.939 57 T HN 0.313 nan 8.240 nan 0.000 0.439 58 L N 2.648 123.910 121.223 0.066 0.000 2.323 58 L HA 0.748 5.088 4.340 -0.000 0.000 0.265 58 L C -0.708 176.172 176.870 0.017 0.000 1.012 58 L CA -1.105 53.750 54.840 0.025 0.000 0.820 58 L CB 2.033 44.193 42.059 0.168 0.000 1.334 58 L HN 0.673 nan 8.230 nan 0.000 0.427 59 H N 0.739 119.560 119.070 -0.416 0.000 3.038 59 H HA 0.692 5.248 4.556 -0.000 0.000 0.362 59 H C -1.951 172.896 175.328 -0.801 0.000 1.167 59 H CA -0.721 55.102 56.048 -0.376 0.000 1.197 59 H CB 1.454 31.049 29.762 -0.279 0.000 1.840 59 H HN 0.309 nan 8.280 nan 0.000 0.540 60 F N 2.470 121.963 119.950 -0.761 0.000 2.619 60 F HA 0.332 4.859 4.527 -0.000 0.000 0.308 60 F C -0.432 174.916 175.800 -0.753 0.000 1.097 60 F CA -0.826 56.816 58.000 -0.597 0.000 0.953 60 F CB 1.817 40.660 39.000 -0.261 0.000 1.287 60 F HN 0.506 nan 8.300 nan 0.000 0.446 61 H N 1.926 120.930 119.070 -0.111 0.000 2.489 61 H HA 0.593 5.149 4.556 -0.000 0.000 0.322 61 H C -0.606 174.733 175.328 0.019 0.000 1.091 61 H CA -0.432 55.589 56.048 -0.045 0.000 1.291 61 H CB 1.956 31.703 29.762 -0.025 0.000 1.436 61 H HN 0.280 nan 8.280 nan 0.000 0.480 62 V N 3.589 123.566 119.914 0.106 0.000 2.732 62 V HA 0.149 4.269 4.120 -0.000 0.000 0.310 62 V C 0.436 176.569 176.094 0.065 0.000 1.053 62 V CA -0.915 61.422 62.300 0.062 0.000 0.957 62 V CB 1.938 33.776 31.823 0.025 0.000 1.018 62 V HN 0.762 nan 8.190 nan 0.000 0.452 63 E N 4.075 124.307 120.200 0.054 0.000 2.242 63 E HA 0.460 4.810 4.350 -0.000 0.000 0.275 63 E C -2.755 173.872 176.600 0.045 0.000 1.002 63 E CA -2.220 54.205 56.400 0.042 0.000 0.841 63 E CB 1.116 30.837 29.700 0.035 0.000 1.109 63 E HN 0.388 nan 8.360 nan 0.000 0.394 64 P HA -0.088 nan 4.420 nan 0.000 0.262 64 P C -0.231 177.045 177.300 -0.039 0.000 1.182 64 P CA 0.149 63.215 63.100 -0.057 0.000 0.761 64 P CB 0.028 31.652 31.700 -0.127 0.000 0.795 65 F N 2.400 122.361 119.950 0.018 0.000 2.380 65 F HA 0.108 4.635 4.527 0.000 0.000 0.295 65 F C 1.458 177.263 175.800 0.009 0.000 1.292 65 F CA -0.564 57.443 58.000 0.012 0.000 1.248 65 F CB -1.161 37.848 39.000 0.014 0.000 1.338 65 F HN 0.090 nan 8.300 nan 0.000 0.524 66 V N 0.779 120.878 119.914 0.308 0.000 2.221 66 V HA -0.066 4.054 4.120 -0.000 0.000 0.242 66 V C 2.278 178.394 176.094 0.037 0.000 1.041 66 V CA 1.992 64.365 62.300 0.122 0.000 0.995 66 V CB -1.594 30.304 31.823 0.125 0.000 0.635 66 V HN 1.049 nan 8.190 nan 0.000 0.448 67 G N 0.231 109.159 108.800 0.214 0.000 3.262 67 G HA2 0.342 4.302 3.960 -0.000 0.000 0.222 67 G HA3 0.342 4.302 3.960 -0.000 0.000 0.222 67 G C 0.480 175.347 174.900 -0.055 0.000 1.269 67 G CA 0.475 45.652 45.100 0.127 0.000 1.032 67 G HN 0.653 nan 8.290 nan 0.000 0.502 68 A N 0.266 122.751 122.820 -0.557 0.000 2.406 68 A HA 0.363 4.683 4.320 -0.000 0.000 0.243 68 A C 0.494 177.889 177.584 -0.314 0.000 1.082 68 A CA -0.414 51.090 52.037 -0.888 0.000 0.786 68 A CB 0.266 18.602 19.000 -1.106 0.000 1.029 68 A HN 0.304 nan 8.150 nan 0.000 0.495 69 N N 0.590 119.169 118.700 -0.200 0.000 2.402 69 N HA 0.336 5.076 4.740 -0.000 0.000 0.252 69 N C -0.553 174.917 175.510 -0.065 0.000 1.118 69 N CA 0.162 53.168 53.050 -0.073 0.000 0.945 69 N CB -0.148 38.337 38.487 -0.003 0.000 1.147 69 N HN 0.492 nan 8.380 nan 0.000 0.495 70 L N 2.284 123.473 121.223 -0.058 0.000 3.168 70 L HA 0.289 4.629 4.340 -0.000 0.000 0.277 70 L C 0.386 177.247 176.870 -0.015 0.000 1.308 70 L CA -0.263 54.551 54.840 -0.043 0.000 0.976 70 L CB 0.243 42.265 42.059 -0.063 0.000 1.383 70 L HN 0.427 nan 8.230 nan 0.000 0.572 71 Q N 1.152 120.953 119.800 0.002 0.000 2.288 71 Q HA 0.178 4.518 4.340 -0.000 0.000 0.258 71 Q C -1.549 174.466 176.000 0.025 0.000 0.957 71 Q CA -1.658 54.152 55.803 0.013 0.000 0.919 71 Q CB 2.123 30.872 28.738 0.019 0.000 1.185 71 Q HN 0.046 nan 8.270 nan 0.000 0.408 72 P HA -0.252 nan 4.420 nan 0.000 0.214 72 P C 0.430 177.757 177.300 0.044 0.000 1.172 72 P CA 1.579 64.695 63.100 0.027 0.000 0.925 72 P CB 0.335 32.047 31.700 0.019 0.000 0.793 73 E N -0.698 119.528 120.200 0.042 0.000 2.130 73 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 73 E C 2.089 178.741 176.600 0.086 0.000 0.998 73 E CA 1.777 58.209 56.400 0.053 0.000 0.806 73 E CB -1.101 28.615 29.700 0.025 0.000 0.738 73 E HN 0.225 nan 8.360 nan 0.000 0.459 74 A N 0.210 123.077 122.820 0.078 0.000 1.897 74 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 74 A C 2.160 179.843 177.584 0.165 0.000 1.181 74 A CA 0.969 53.075 52.037 0.116 0.000 0.620 74 A CB -0.510 18.545 19.000 0.091 0.000 0.821 74 A HN 0.162 nan 8.150 nan 0.000 0.443 75 L N -0.762 120.525 121.223 0.107 0.000 1.973 75 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 75 L C 3.124 180.052 176.870 0.098 0.000 1.073 75 L CA 1.025 55.918 54.840 0.087 0.000 0.746 75 L CB -0.779 41.307 42.059 0.045 0.000 0.891 75 L HN 0.395 nan 8.230 nan 0.000 0.433 76 A N 0.230 123.102 122.820 0.087 0.000 1.929 76 A HA -0.356 3.963 4.320 -0.000 0.000 0.221 76 A C 2.199 179.845 177.584 0.104 0.000 1.211 76 A CA 2.355 54.438 52.037 0.077 0.000 0.657 76 A CB -1.227 17.817 19.000 0.074 0.000 0.827 76 A HN 0.445 nan 8.150 nan 0.000 0.462 77 F N 2.525 122.480 119.950 0.009 0.000 2.063 77 F HA -0.296 4.231 4.527 -0.000 0.000 0.298 77 F C 1.892 177.694 175.800 0.002 0.000 1.105 77 F CA 2.489 60.493 58.000 0.007 0.000 1.215 77 F CB -0.255 38.755 39.000 0.016 0.000 0.972 77 F HN 0.541 nan 8.300 nan 0.000 0.483 78 N N -0.526 118.091 118.700 -0.139 0.000 2.230 78 N HA 0.130 4.870 4.740 -0.000 0.000 0.202 78 N C 0.912 176.350 175.510 -0.120 0.000 1.119 78 N CA 0.705 53.607 53.050 -0.246 0.000 0.851 78 N CB -0.470 37.924 38.487 -0.155 0.000 0.990 78 N HN 0.396 nan 8.380 nan 0.000 0.497 79 G N 1.022 109.784 108.800 -0.063 0.000 2.363 79 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.286 79 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.286 79 G C -0.632 174.253 174.900 -0.024 0.000 0.975 79 G CA 0.386 45.464 45.100 -0.037 0.000 1.309 79 G HN 0.474 nan 8.290 nan 0.000 0.491 80 I N -0.211 120.354 120.570 -0.009 0.000 2.752 80 I HA 0.352 4.522 4.170 -0.000 0.000 0.295 80 I C -1.003 175.114 176.117 -0.001 0.000 1.219 80 I CA -1.039 60.259 61.300 -0.004 0.000 1.030 80 I CB 2.378 40.379 38.000 0.001 0.000 1.259 80 I HN 0.147 nan 8.210 nan 0.000 0.423 81 D N 6.622 127.018 120.400 -0.006 0.000 2.454 81 D HA 0.378 5.018 4.640 -0.000 0.000 0.225 81 D C -1.914 174.379 176.300 -0.010 0.000 1.081 81 D CA -2.204 51.791 54.000 -0.008 0.000 0.864 81 D CB 1.713 42.507 40.800 -0.010 0.000 1.040 81 D HN 0.105 nan 8.370 nan 0.000 0.517 82 P HA -0.046 nan 4.420 nan 0.000 0.217 82 P C 0.512 177.804 177.300 -0.013 0.000 1.150 82 P CA 0.686 63.781 63.100 -0.010 0.000 0.832 82 P CB 0.330 32.019 31.700 -0.018 0.000 0.787 83 N N -0.505 118.184 118.700 -0.017 0.000 2.314 83 N HA -0.014 4.726 4.740 -0.000 0.000 0.200 83 N C -0.071 175.430 175.510 -0.015 0.000 1.135 83 N CA 0.182 53.222 53.050 -0.017 0.000 0.835 83 N CB -0.675 37.800 38.487 -0.020 0.000 0.989 83 N HN 0.188 nan 8.380 nan 0.000 0.478 84 D N 1.690 122.081 120.400 -0.017 0.000 2.382 84 D HA 0.028 4.668 4.640 -0.000 0.000 0.259 84 D C -1.305 174.982 176.300 -0.021 0.000 1.224 84 D CA -1.448 52.541 54.000 -0.019 0.000 0.894 84 D CB 1.185 41.971 40.800 -0.024 0.000 1.127 84 D HN 0.089 nan 8.370 nan 0.000 0.487 85 P HA -0.021 nan 4.420 nan 0.000 0.233 85 P C -0.538 176.750 177.300 -0.020 0.000 1.167 85 P CA 0.404 63.495 63.100 -0.015 0.000 0.770 85 P CB 0.245 31.939 31.700 -0.011 0.000 0.837 86 D N 0.266 120.650 120.400 -0.028 0.000 2.741 86 D HA 0.184 4.824 4.640 -0.000 0.000 0.233 86 D C 1.223 177.487 176.300 -0.061 0.000 1.160 86 D CA 0.041 54.020 54.000 -0.036 0.000 1.003 86 D CB 0.070 40.851 40.800 -0.032 0.000 1.064 86 D HN 0.090 nan 8.370 nan 0.000 0.503 87 R N -0.383 120.077 120.500 -0.066 0.000 2.573 87 R HA 0.206 4.546 4.340 -0.000 0.000 0.224 87 R C 1.149 177.377 176.300 -0.119 0.000 0.904 87 R CA 0.270 56.295 56.100 -0.125 0.000 0.995 87 R CB 0.902 31.143 30.300 -0.098 0.000 1.430 87 R HN 0.289 nan 8.270 nan 0.000 0.631 88 G N 1.651 110.433 108.800 -0.031 0.000 2.179 88 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.257 88 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.257 88 G C 0.137 175.085 174.900 0.081 0.000 1.010 88 G CA 0.333 45.448 45.100 0.025 0.000 0.736 88 G HN 0.496 nan 8.290 nan 0.000 0.513 89 A N -0.749 122.112 122.820 0.068 0.000 2.425 89 A HA 0.741 5.061 4.320 -0.000 0.000 0.249 89 A C 0.944 178.586 177.584 0.096 0.000 1.084 89 A CA 0.464 52.567 52.037 0.110 0.000 0.781 89 A CB 0.829 19.875 19.000 0.077 0.000 1.019 89 A HN 1.956 nan 8.150 nan 0.000 0.490 90 V N 0.804 120.787 119.914 0.115 0.000 3.234 90 V HA 0.834 4.954 4.120 -0.000 0.000 0.317 90 V C 0.514 176.637 176.094 0.047 0.000 1.147 90 V CA -0.146 62.205 62.300 0.085 0.000 1.037 90 V CB 1.250 33.143 31.823 0.117 0.000 1.148 90 V HN 1.313 nan 8.190 nan 0.000 0.455 91 S N -0.361 115.359 115.700 0.034 0.000 2.579 91 S HA 0.138 4.608 4.470 -0.000 0.000 0.275 91 S C 1.011 175.606 174.600 -0.009 0.000 1.345 91 S CA 0.846 59.067 58.200 0.036 0.000 1.031 91 S CB 0.565 63.806 63.200 0.068 0.000 0.892 91 S HN 0.993 nan 8.310 nan 0.000 0.529 92 E N 1.724 121.936 120.200 0.020 0.000 2.086 92 E HA -0.244 4.106 4.350 -0.000 0.000 0.200 92 E C 1.588 178.139 176.600 -0.082 0.000 1.012 92 E CA 2.034 58.421 56.400 -0.022 0.000 0.812 92 E CB -0.329 29.399 29.700 0.047 0.000 0.743 92 E HN 0.903 nan 8.360 nan 0.000 0.453 93 Y N 1.208 121.436 120.300 -0.122 0.000 2.181 93 Y HA -0.218 4.332 4.550 -0.000 0.000 0.288 93 Y C 2.176 177.981 175.900 -0.158 0.000 1.146 93 Y CA 2.117 60.137 58.100 -0.133 0.000 1.164 93 Y CB -0.129 38.273 38.460 -0.097 0.000 0.982 93 Y HN 0.065 nan 8.280 nan 0.000 0.515 94 E N -0.062 120.064 120.200 -0.124 0.000 2.051 94 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 94 E C 2.258 178.580 176.600 -0.463 0.000 0.991 94 E CA 1.140 57.408 56.400 -0.220 0.000 0.799 94 E CB -0.296 29.369 29.700 -0.058 0.000 0.748 94 E HN 0.588 nan 8.360 nan 0.000 0.449 95 A N 0.854 123.284 122.820 -0.650 0.000 1.872 95 A HA -0.092 4.228 4.320 -0.000 0.000 0.214 95 A C 2.193 179.242 177.584 -0.892 0.000 1.187 95 A CA 0.805 52.066 52.037 -1.294 0.000 0.614 95 A CB -0.606 17.680 19.000 -1.191 0.000 0.826 95 A HN 0.271 nan 8.150 nan 0.000 0.442 96 L N -1.226 119.587 121.223 -0.684 0.000 2.083 96 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 96 L C 2.725 179.064 176.870 -0.886 0.000 1.083 96 L CA 1.614 55.959 54.840 -0.824 0.000 0.752 96 L CB -0.687 40.885 42.059 -0.811 0.000 0.899 96 L HN 0.624 nan 8.230 nan 0.000 0.433 97 H N 0.192 118.784 119.070 -0.796 0.000 2.319 97 H HA -0.240 4.316 4.556 -0.000 0.000 0.299 97 H C 2.151 177.278 175.328 -0.335 0.000 1.092 97 H CA 2.240 57.915 56.048 -0.622 0.000 1.302 97 H CB 0.375 29.586 29.762 -0.919 0.000 1.373 97 H HN 0.316 nan 8.280 nan 0.000 0.497 98 E N 0.822 120.851 120.200 -0.285 0.000 2.072 98 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 98 E C 2.576 179.141 176.600 -0.059 0.000 0.985 98 E CA 1.222 57.550 56.400 -0.120 0.000 0.801 98 E CB -0.426 29.278 29.700 0.007 0.000 0.750 98 E HN 0.566 nan 8.360 nan 0.000 0.452 99 I N 0.057 120.569 120.570 -0.097 0.000 2.099 99 I HA -0.297 3.873 4.170 -0.000 0.000 0.239 99 I C 2.287 178.510 176.117 0.178 0.000 1.066 99 I CA 1.568 62.909 61.300 0.068 0.000 1.324 99 I CB -0.534 37.491 38.000 0.042 0.000 1.037 99 I HN 0.151 nan 8.210 nan 0.000 0.401 100 F N 0.964 120.874 119.950 -0.067 0.000 2.154 100 F HA -0.336 4.191 4.527 -0.000 0.000 0.301 100 F C 2.708 178.404 175.800 -0.173 0.000 1.087 100 F CA 1.225 59.165 58.000 -0.100 0.000 1.274 100 F CB -0.335 38.583 39.000 -0.137 0.000 1.009 100 F HN 0.094 nan 8.300 nan 0.000 0.485 101 K N 1.005 121.386 120.400 -0.031 0.000 2.032 101 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 101 K C 1.657 178.226 176.600 -0.052 0.000 1.048 101 K CA 1.546 57.767 56.287 -0.110 0.000 0.927 101 K CB -0.683 31.703 32.500 -0.191 0.000 0.712 101 K HN 0.057 nan 8.250 nan 0.000 0.441 102 V N 0.252 120.165 119.914 -0.001 0.000 2.270 102 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 102 V C 2.326 178.406 176.094 -0.025 0.000 1.043 102 V CA 1.756 64.067 62.300 0.019 0.000 1.014 102 V CB -0.375 31.495 31.823 0.078 0.000 0.645 102 V HN 0.219 nan 8.190 nan 0.000 0.447 103 V N -0.086 119.817 119.914 -0.019 0.000 2.250 103 V HA -0.356 3.764 4.120 -0.000 0.000 0.250 103 V C 2.575 178.461 176.094 -0.347 0.000 1.060 103 V CA 2.440 64.642 62.300 -0.164 0.000 1.030 103 V CB -0.882 30.841 31.823 -0.166 0.000 0.643 103 V HN 0.450 nan 8.190 nan 0.000 0.445 104 R N -0.167 120.186 120.500 -0.245 0.000 2.083 104 R HA -0.234 4.106 4.340 -0.000 0.000 0.237 104 R C 2.510 178.674 176.300 -0.227 0.000 1.137 104 R CA 2.102 58.050 56.100 -0.252 0.000 0.951 104 R CB -0.395 29.799 30.300 -0.177 0.000 0.851 104 R HN 0.532 nan 8.270 nan 0.000 0.434 105 K N -0.173 120.134 120.400 -0.155 0.000 2.063 105 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 105 K C 2.026 178.544 176.600 -0.136 0.000 1.048 105 K CA 1.806 58.029 56.287 -0.107 0.000 0.928 105 K CB -0.360 32.109 32.500 -0.051 0.000 0.713 105 K HN 0.264 nan 8.250 nan 0.000 0.442 106 G N 1.461 110.140 108.800 -0.202 0.000 2.421 106 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 106 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 106 G C 1.534 176.147 174.900 -0.479 0.000 1.171 106 G CA 1.096 46.052 45.100 -0.240 0.000 0.775 106 G HN 0.290 nan 8.290 nan 0.000 0.543 107 I N 0.521 120.612 120.570 -0.799 0.000 2.127 107 I HA -0.209 3.961 4.170 -0.000 0.000 0.241 107 I C 2.734 178.724 176.117 -0.212 0.000 1.075 107 I CA 1.743 62.702 61.300 -0.569 0.000 1.334 107 I CB -0.272 37.434 38.000 -0.491 0.000 1.040 107 I HN 0.179 nan 8.210 nan 0.000 0.405 108 K N 1.257 121.550 120.400 -0.177 0.000 2.020 108 K HA -0.233 4.087 4.320 -0.000 0.000 0.212 108 K C 2.130 178.705 176.600 -0.042 0.000 1.050 108 K CA 1.922 58.155 56.287 -0.090 0.000 0.929 108 K CB -0.181 32.270 32.500 -0.081 0.000 0.714 108 K HN 0.318 nan 8.250 nan 0.000 0.443 109 A N 0.162 122.962 122.820 -0.033 0.000 2.066 109 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 109 A C 2.006 179.620 177.584 0.049 0.000 1.157 109 A CA 1.817 53.861 52.037 0.011 0.000 0.670 109 A CB -0.423 18.589 19.000 0.021 0.000 0.804 109 A HN 0.476 nan 8.150 nan 0.000 0.453 110 S N -1.616 114.129 115.700 0.075 0.000 2.501 110 S HA 0.319 4.789 4.470 -0.000 0.000 0.220 110 S C 1.455 176.119 174.600 0.107 0.000 0.997 110 S CA 1.359 59.644 58.200 0.141 0.000 0.919 110 S CB -0.277 63.110 63.200 0.312 0.000 0.778 110 S HN 1.823 nan 8.310 nan 0.000 0.523 111 G N 0.158 108.998 108.800 0.066 0.000 2.157 111 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.248 111 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.248 111 G C 0.344 175.287 174.900 0.072 0.000 0.979 111 G CA 0.074 45.207 45.100 0.055 0.000 0.650 111 G HN 0.627 nan 8.290 nan 0.000 0.529 112 C N 0.445 119.807 119.300 0.103 0.000 2.639 112 C HA 0.506 4.966 4.460 -0.000 0.000 0.360 112 C C 1.745 176.774 174.990 0.065 0.000 1.351 112 C CA 0.574 59.671 59.018 0.133 0.000 2.408 112 C CB 0.935 28.824 27.740 0.249 0.000 2.517 112 C HN 0.776 nan 8.230 nan 0.000 0.696 113 N N -0.239 118.518 118.700 0.095 0.000 2.210 113 N HA 0.186 4.926 4.740 -0.000 0.000 0.203 113 N C 0.071 175.585 175.510 0.006 0.000 1.175 113 N CA -0.056 53.023 53.050 0.048 0.000 0.894 113 N CB 0.350 38.881 38.487 0.074 0.000 1.041 113 N HN 0.662 nan 8.380 nan 0.000 0.506 114 R N -0.800 119.707 120.500 0.013 0.000 2.687 114 R HA 0.642 4.982 4.340 -0.000 0.000 0.265 114 R C -1.866 174.303 176.300 -0.218 0.000 1.048 114 R CA -0.650 55.365 56.100 -0.142 0.000 0.884 114 R CB 1.558 31.775 30.300 -0.138 0.000 1.258 114 R HN 0.140 nan 8.270 nan 0.000 0.469 115 A N 3.155 125.726 122.820 -0.414 0.000 2.303 115 A HA 0.703 5.023 4.320 -0.000 0.000 0.317 115 A C -0.619 176.695 177.584 -0.450 0.000 1.149 115 A CA -0.523 51.234 52.037 -0.466 0.000 0.822 115 A CB 0.707 19.084 19.000 -1.038 0.000 1.131 115 A HN 0.655 nan 8.150 nan 0.000 0.493 119 A N 2.752 125.550 122.820 -0.036 0.000 2.602 119 A HA 0.873 5.193 4.320 -0.000 0.000 0.290 119 A C -1.609 176.037 177.584 0.104 0.000 1.114 119 A CA -0.664 51.404 52.037 0.050 0.000 0.683 119 A CB 1.616 20.653 19.000 0.062 0.000 1.281 119 A HN 1.070 nan 8.150 nan 0.000 0.416 120 H N 0.551 119.663 119.070 0.070 0.000 2.580 120 H HA 0.432 4.988 4.556 -0.000 0.000 0.322 120 H C 0.176 175.580 175.328 0.127 0.000 1.082 120 H CA 1.072 57.174 56.048 0.090 0.000 1.383 120 H CB 0.252 30.067 29.762 0.088 0.000 1.450 120 H HN 0.735 nan 8.280 nan 0.000 0.505 121 N N 2.437 121.104 118.700 -0.054 0.000 2.705 121 N HA -0.253 4.487 4.740 -0.000 0.000 0.255 121 N C 0.646 176.255 175.510 0.166 0.000 1.008 121 N CA 0.583 53.712 53.050 0.131 0.000 0.742 121 N CB -0.684 37.988 38.487 0.309 0.000 0.906 121 N HN 0.739 nan 8.380 nan 0.000 0.541 122 A N 0.761 123.599 122.820 0.029 0.000 1.933 122 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 122 A C 2.138 179.711 177.584 -0.018 0.000 1.175 122 A CA 1.679 53.727 52.037 0.018 0.000 0.628 122 A CB -0.357 18.624 19.000 -0.032 0.000 0.814 122 A HN 0.734 nan 8.150 nan 0.000 0.444 123 N N -0.768 117.811 118.700 -0.200 0.000 2.348 123 N HA -0.160 4.580 4.740 -0.000 0.000 0.185 123 N C 1.425 176.786 175.510 -0.248 0.000 1.019 123 N CA 1.456 54.317 53.050 -0.315 0.000 0.880 123 N CB -0.275 37.908 38.487 -0.507 0.000 0.965 123 N HN 0.521 nan 8.380 nan 0.000 0.437 124 F N 1.079 121.111 119.950 0.136 0.000 2.147 124 F HA 0.052 4.579 4.527 0.000 0.000 0.291 124 F C 2.291 178.243 175.800 0.253 0.000 1.093 124 F CA 0.428 58.538 58.000 0.183 0.000 1.263 124 F CB -0.361 38.751 39.000 0.185 0.000 1.036 124 F HN -0.073 nan 8.300 nan 0.000 0.481 125 D N -0.643 119.984 120.400 0.379 0.000 2.158 125 D HA -0.232 4.408 4.640 -0.000 0.000 0.197 125 D C 2.110 178.528 176.300 0.197 0.000 0.995 125 D CA 1.379 55.540 54.000 0.269 0.000 0.846 125 D CB -0.725 40.174 40.800 0.165 0.000 0.941 125 D HN 0.330 nan 8.370 nan 0.000 0.456 126 H N 0.790 119.886 119.070 0.043 0.000 2.352 126 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 126 H C 1.934 177.258 175.328 -0.007 0.000 1.097 126 H CA 2.106 58.131 56.048 -0.038 0.000 1.311 126 H CB 0.190 29.905 29.762 -0.078 0.000 1.377 126 H HN 0.169 nan 8.280 nan 0.000 0.504 127 S N -0.376 115.386 115.700 0.104 0.000 2.453 127 S HA -0.040 4.430 4.470 -0.000 0.000 0.231 127 S C 1.149 175.690 174.600 -0.099 0.000 1.005 127 S CA -0.101 58.096 58.200 -0.005 0.000 0.949 127 S CB -0.607 62.602 63.200 0.015 0.000 0.774 127 S HN 0.202 nan 8.310 nan 0.000 0.510 132 A N 0.610 123.374 122.820 -0.092 0.000 1.873 132 A HA 0.352 4.672 4.320 -0.000 0.000 0.215 132 A C 2.339 179.877 177.584 -0.078 0.000 1.186 132 A CA 2.369 54.352 52.037 -0.089 0.000 0.616 132 A CB -0.947 18.036 19.000 -0.029 0.000 0.823 132 A HN 1.578 nan 8.150 nan 0.000 0.442 133 A N -0.370 122.428 122.820 -0.037 0.000 1.969 133 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 133 A C 1.952 179.561 177.584 0.041 0.000 1.169 133 A CA 1.816 53.873 52.037 0.033 0.000 0.635 133 A CB -0.458 18.675 19.000 0.221 0.000 0.810 133 A HN 0.687 nan 8.150 nan 0.000 0.445 134 E N -0.148 120.046 120.200 -0.009 0.000 2.017 134 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 134 E C 2.256 178.826 176.600 -0.050 0.000 0.997 134 E CA 1.159 57.543 56.400 -0.027 0.000 0.804 134 E CB -0.163 29.502 29.700 -0.059 0.000 0.757 134 E HN 0.535 nan 8.360 nan 0.000 0.448 135 R N -0.185 120.248 120.500 -0.111 0.000 2.119 135 R HA -0.187 4.153 4.340 -0.000 0.000 0.246 135 R C 2.313 178.579 176.300 -0.057 0.000 1.146 135 R CA 1.280 57.295 56.100 -0.141 0.000 0.962 135 R CB -0.422 29.704 30.300 -0.291 0.000 0.863 135 R HN 0.243 nan 8.270 nan 0.000 0.442 136 A N -0.038 122.778 122.820 -0.007 0.000 2.121 136 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 136 A C 1.067 178.730 177.584 0.131 0.000 1.154 136 A CA 1.046 53.142 52.037 0.098 0.000 0.679 136 A CB 0.037 19.116 19.000 0.132 0.000 0.795 136 A HN 0.298 nan 8.150 nan 0.000 0.458 137 S N -2.515 113.229 115.700 0.073 0.000 3.586 137 S HA -0.133 4.337 4.470 -0.000 0.000 0.309 137 S C 0.032 174.716 174.600 0.140 0.000 1.195 137 S CA 0.624 58.868 58.200 0.073 0.000 0.895 137 S CB -1.903 61.315 63.200 0.029 0.000 0.983 137 S HN 0.531 nan 8.310 nan 0.000 0.563 138 L N 1.384 122.718 121.223 0.185 0.000 2.462 138 L HA 0.157 4.497 4.340 -0.000 0.000 0.283 138 L C 1.338 178.314 176.870 0.177 0.000 1.166 138 L CA 0.058 55.043 54.840 0.242 0.000 0.964 138 L CB 0.214 42.464 42.059 0.319 0.000 1.294 138 L HN 0.191 nan 8.230 nan 0.000 0.449 139 K N 1.543 122.016 120.400 0.122 0.000 2.365 139 K HA -0.002 4.318 4.320 -0.000 0.000 0.199 139 K C 1.055 177.670 176.600 0.024 0.000 1.045 139 K CA 0.807 57.130 56.287 0.060 0.000 0.962 139 K CB 0.103 32.629 32.500 0.042 0.000 0.759 139 K HN 0.379 nan 8.250 nan 0.000 0.469 140 R N 1.468 121.988 120.500 0.033 0.000 3.179 140 R HA 0.097 4.437 4.340 -0.000 0.000 0.317 140 R C -0.601 175.595 176.300 -0.173 0.000 1.331 140 R CA -0.255 55.816 56.100 -0.049 0.000 1.184 140 R CB -0.196 30.085 30.300 -0.032 0.000 1.408 140 R HN 0.211 nan 8.270 nan 0.000 0.598 141 N N 1.999 120.576 118.700 -0.205 0.000 2.429 141 N HA -0.006 4.734 4.740 -0.000 0.000 0.271 141 N C -1.312 173.871 175.510 -0.544 0.000 1.272 141 N CA -1.073 51.639 53.050 -0.562 0.000 0.921 141 N CB 0.830 39.169 38.487 -0.246 0.000 1.128 141 N HN 0.064 nan 8.380 nan 0.000 0.481 142 P HA -0.032 nan 4.420 nan 0.000 0.236 142 P C -0.425 176.548 177.300 -0.546 0.000 1.177 142 P CA 0.366 63.127 63.100 -0.567 0.000 0.773 142 P CB 0.106 31.424 31.700 -0.637 0.000 0.878 143 F N 0.995 120.695 119.950 -0.417 0.000 2.456 143 F HA 0.138 4.665 4.527 0.000 0.000 0.358 143 F C 1.730 177.393 175.800 -0.228 0.000 1.095 143 F CA -0.367 57.471 58.000 -0.269 0.000 1.216 143 F CB -0.135 38.755 39.000 -0.183 0.000 1.125 143 F HN -0.007 nan 8.300 nan 0.000 0.549 144 H N 5.636 124.580 119.070 -0.211 0.000 3.092 144 H HA -0.041 4.515 4.556 -0.000 0.000 0.332 144 H C -1.629 173.623 175.328 -0.126 0.000 1.029 144 H CA -0.546 55.304 56.048 -0.329 0.000 1.376 144 H CB 1.294 30.668 29.762 -0.646 0.000 1.329 144 H HN 0.333 nan 8.280 nan 0.000 0.598 145 P HA -0.021 nan 4.420 nan 0.000 0.240 145 P C 0.471 177.929 177.300 0.263 0.000 1.190 145 P CA 0.804 63.931 63.100 0.044 0.000 0.781 145 P CB 0.042 31.724 31.700 -0.031 0.000 0.931 146 F N -2.913 117.174 119.950 0.229 0.000 2.912 146 F HA 0.645 5.172 4.527 -0.000 0.000 0.357 146 F C 0.436 176.143 175.800 -0.155 0.000 1.003 146 F CA -1.089 56.922 58.000 0.018 0.000 1.132 146 F CB -0.668 38.357 39.000 0.042 0.000 1.055 146 F HN -0.230 nan 8.300 nan 0.000 0.572 147 A N 1.955 124.547 122.820 -0.379 0.000 2.388 147 A HA 0.640 4.960 4.320 -0.000 0.000 0.257 147 A C 0.202 177.501 177.584 -0.475 0.000 1.095 147 A CA 0.599 52.331 52.037 -0.508 0.000 0.791 147 A CB -0.252 18.143 19.000 -1.008 0.000 1.029 147 A HN 0.560 nan 8.150 nan 0.000 0.489 148 T N -0.877 113.455 114.554 -0.371 0.000 2.993 148 T HA 0.563 4.913 4.350 -0.000 0.000 0.312 148 T C -0.723 173.847 174.700 -0.216 0.000 1.115 148 T CA -0.424 61.462 62.100 -0.357 0.000 1.027 148 T CB 0.519 69.220 68.868 -0.277 0.000 1.116 148 T HN 0.337 nan 8.240 nan 0.000 0.464 149 F N 2.159 121.995 119.950 -0.191 0.000 2.434 149 F HA 0.293 4.820 4.527 -0.000 0.000 0.358 149 F C 0.769 176.481 175.800 -0.148 0.000 1.136 149 F CA -0.868 57.027 58.000 -0.174 0.000 1.157 149 F CB 0.629 39.464 39.000 -0.275 0.000 1.167 149 F HN 0.637 nan 8.300 nan 0.000 0.539 150 D N 3.080 123.539 120.400 0.099 0.000 2.411 150 D HA 0.025 4.665 4.640 -0.000 0.000 0.225 150 D C 1.338 177.640 176.300 0.003 0.000 1.156 150 D CA -0.343 53.662 54.000 0.008 0.000 0.874 150 D CB 1.091 41.866 40.800 -0.041 0.000 1.034 150 D HN 0.583 nan 8.370 nan 0.000 0.502 151 T N 1.200 115.775 114.554 0.035 0.000 2.946 151 T HA -0.193 4.157 4.350 -0.000 0.000 0.271 151 T C 1.815 176.488 174.700 -0.046 0.000 1.104 151 T CA 0.984 63.151 62.100 0.112 0.000 1.114 151 T CB -0.202 68.839 68.868 0.289 0.000 0.867 151 T HN 0.319 nan 8.240 nan 0.000 0.513 152 A N 1.866 124.430 122.820 -0.426 0.000 1.877 152 A HA 0.308 4.628 4.320 -0.000 0.000 0.216 152 A C 2.863 180.389 177.584 -0.096 0.000 1.186 152 A CA 1.887 53.667 52.037 -0.429 0.000 0.620 152 A CB -1.434 17.259 19.000 -0.511 0.000 0.822 152 A HN 0.774 nan 8.150 nan 0.000 0.443 153 A N -0.360 122.419 122.820 -0.067 0.000 1.898 153 A HA 0.043 4.363 4.320 -0.000 0.000 0.216 153 A C 2.175 179.758 177.584 -0.002 0.000 1.181 153 A CA 1.335 53.361 52.037 -0.018 0.000 0.620 153 A CB -0.627 18.366 19.000 -0.012 0.000 0.819 153 A HN 0.458 nan 8.150 nan 0.000 0.442 154 L N -0.546 120.678 121.223 0.002 0.000 1.990 154 L HA -0.261 4.079 4.340 -0.000 0.000 0.213 154 L C 3.078 179.962 176.870 0.023 0.000 1.072 154 L CA 1.398 56.236 54.840 -0.004 0.000 0.755 154 L CB -0.634 41.437 42.059 0.020 0.000 0.889 154 L HN 0.431 nan 8.230 nan 0.000 0.432 155 A N 0.106 122.962 122.820 0.060 0.000 2.019 155 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 155 A C 2.366 179.987 177.584 0.061 0.000 1.164 155 A CA 1.634 53.717 52.037 0.076 0.000 0.644 155 A CB -1.104 17.974 19.000 0.129 0.000 0.805 155 A HN 0.489 nan 8.150 nan 0.000 0.449 156 G N -0.297 108.533 108.800 0.049 0.000 2.403 156 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.216 156 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.216 156 G C 1.461 176.388 174.900 0.046 0.000 1.154 156 G CA 1.110 46.236 45.100 0.043 0.000 0.784 156 G HN 0.502 nan 8.290 nan 0.000 0.538 157 L N 1.199 122.447 121.223 0.043 0.000 2.023 157 L HA 0.299 4.639 4.340 -0.000 0.000 0.205 157 L C 2.981 179.905 176.870 0.089 0.000 1.073 157 L CA 2.238 57.114 54.840 0.060 0.000 0.745 157 L CB -0.724 41.358 42.059 0.039 0.000 0.900 157 L HN 0.184 nan 8.230 nan 0.000 0.435 158 A N -0.764 122.106 122.820 0.083 0.000 1.898 158 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 158 A C 1.879 179.514 177.584 0.085 0.000 1.181 158 A CA 2.056 54.158 52.037 0.109 0.000 0.620 158 A CB -0.483 18.567 19.000 0.085 0.000 0.819 158 A HN 0.533 nan 8.150 nan 0.000 0.442 159 L N -3.214 118.047 121.223 0.064 0.000 3.217 159 L HA 0.411 4.751 4.340 -0.000 0.000 0.288 159 L C 1.271 178.165 176.870 0.041 0.000 1.202 159 L CA 0.261 55.130 54.840 0.048 0.000 1.027 159 L CB 0.190 42.273 42.059 0.041 0.000 1.427 159 L HN 0.436 nan 8.230 nan 0.000 0.600 160 G N 0.305 109.131 108.800 0.045 0.000 2.153 160 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.252 160 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.252 160 G C 0.112 175.033 174.900 0.035 0.000 0.994 160 G CA 0.187 45.309 45.100 0.038 0.000 0.698 160 G HN 0.305 nan 8.290 nan 0.000 0.521 161 Q N -0.996 118.829 119.800 0.040 0.000 2.365 161 Q HA 0.683 5.023 4.340 -0.000 0.000 0.269 161 Q C 0.916 176.954 176.000 0.064 0.000 1.061 161 Q CA 0.132 55.958 55.803 0.039 0.000 0.816 161 Q CB 1.756 30.508 28.738 0.023 0.000 1.325 161 Q HN 0.411 nan 8.270 nan 0.000 0.446 162 T N -1.914 112.684 114.554 0.074 0.000 2.964 162 T HA 0.172 4.522 4.350 -0.000 0.000 0.249 162 T C 0.392 175.224 174.700 0.221 0.000 1.000 162 T CA 0.195 62.363 62.100 0.113 0.000 0.992 162 T CB 0.405 69.318 68.868 0.075 0.000 1.087 162 T HN 0.236 nan 8.240 nan 0.000 0.489 163 V N 4.338 124.325 119.914 0.122 0.000 2.455 163 V HA 0.284 4.404 4.120 -0.000 0.000 0.273 163 V C 1.740 177.765 176.094 -0.115 0.000 1.045 163 V CA -0.394 61.944 62.300 0.064 0.000 0.976 163 V CB 0.827 32.648 31.823 -0.003 0.000 0.993 163 V HN 0.460 nan 8.190 nan 0.000 0.475 164 L N 5.657 126.645 121.223 -0.392 0.000 2.010 164 L HA -0.245 4.095 4.340 -0.000 0.000 0.219 164 L C 2.610 179.096 176.870 -0.641 0.000 1.077 164 L CA 2.812 57.236 54.840 -0.693 0.000 0.773 164 L CB -0.506 41.051 42.059 -0.837 0.000 0.892 164 L HN 0.892 nan 8.230 nan 0.000 0.436 165 S N -0.723 114.491 115.700 -0.810 0.000 2.351 165 S HA -0.268 4.202 4.470 -0.000 0.000 0.220 165 S C 1.919 176.190 174.600 -0.549 0.000 1.035 165 S CA 1.544 59.031 58.200 -1.189 0.000 1.031 165 S CB -0.834 61.867 63.200 -0.833 0.000 0.928 165 S HN 0.539 nan 8.310 nan 0.000 0.433 166 K N 1.912 122.134 120.400 -0.297 0.000 2.147 166 K HA 0.065 4.385 4.320 -0.000 0.000 0.205 166 K C 2.544 179.081 176.600 -0.106 0.000 1.049 166 K CA 1.091 57.291 56.287 -0.144 0.000 0.936 166 K CB -0.542 31.911 32.500 -0.077 0.000 0.722 166 K HN 0.500 nan 8.250 nan 0.000 0.446 167 A N 1.316 124.066 122.820 -0.117 0.000 1.873 167 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 167 A C 2.501 180.054 177.584 -0.051 0.000 1.186 167 A CA 1.320 53.328 52.037 -0.049 0.000 0.616 167 A CB -0.942 18.056 19.000 -0.002 0.000 0.823 167 A HN 0.366 nan 8.150 nan 0.000 0.442 168 C N -0.783 118.454 119.300 -0.106 0.000 2.413 168 C HA -0.164 4.296 4.460 -0.000 0.000 0.277 168 C C 2.945 177.936 174.990 0.001 0.000 1.228 168 C CA 1.308 60.307 59.018 -0.031 0.000 1.731 168 C CB -1.467 26.275 27.740 0.005 0.000 2.042 168 C HN 0.681 nan 8.230 nan 0.000 0.468 169 Q N -0.088 119.699 119.800 -0.022 0.000 2.077 169 Q HA -0.203 4.137 4.340 -0.000 0.000 0.206 169 Q C 2.187 178.192 176.000 0.008 0.000 0.989 169 Q CA 2.247 58.057 55.803 0.011 0.000 0.853 169 Q CB -0.538 28.201 28.738 0.001 0.000 0.907 169 Q HN 0.686 nan 8.270 nan 0.000 0.418 170 T N 1.035 115.586 114.554 -0.004 0.000 2.746 170 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 170 T C 1.873 176.580 174.700 0.011 0.000 1.039 170 T CA 1.167 63.270 62.100 0.005 0.000 1.142 170 T CB -0.331 68.540 68.868 0.005 0.000 0.866 170 T HN 0.407 nan 8.240 nan 0.000 0.444 171 A N 0.917 123.745 122.820 0.013 0.000 2.234 171 A HA 0.400 4.720 4.320 -0.000 0.000 0.216 171 A C 1.404 178.997 177.584 0.016 0.000 1.167 171 A CA 1.143 53.191 52.037 0.018 0.000 0.698 171 A CB -1.121 17.892 19.000 0.022 0.000 0.779 171 A HN 0.957 nan 8.150 nan 0.000 0.475 175 F N 0.747 120.734 119.950 0.062 0.000 2.607 175 F HA 0.351 4.878 4.527 -0.000 0.000 0.322 175 F C -1.398 174.476 175.800 0.124 0.000 1.176 175 F CA -0.703 57.361 58.000 0.108 0.000 0.977 175 F CB 1.968 40.991 39.000 0.039 0.000 1.242 175 F HN 0.229 nan 8.300 nan 0.000 0.465 176 D N 3.274 123.554 120.400 -0.200 0.000 2.456 176 D HA 0.146 4.786 4.640 -0.000 0.000 0.219 176 D C 1.106 177.266 176.300 -0.234 0.000 1.126 176 D CA 0.257 54.140 54.000 -0.195 0.000 0.890 176 D CB 1.358 41.956 40.800 -0.336 0.000 1.025 176 D HN 0.553 nan 8.370 nan 0.000 0.511 177 S N 1.401 117.125 115.700 0.040 0.000 2.440 177 S HA -0.252 4.218 4.470 -0.000 0.000 0.238 177 S C 1.938 176.512 174.600 -0.044 0.000 1.010 177 S CA 1.631 59.893 58.200 0.103 0.000 0.972 177 S CB -0.587 62.700 63.200 0.147 0.000 0.774 177 S HN 0.579 nan 8.310 nan 0.000 0.501 178 T N 0.747 115.240 114.554 -0.102 0.000 2.701 178 T HA -0.150 4.200 4.350 -0.000 0.000 0.263 178 T C 1.914 176.506 174.700 -0.180 0.000 1.040 178 T CA 1.355 63.385 62.100 -0.117 0.000 1.147 178 T CB -0.814 67.984 68.868 -0.116 0.000 0.865 178 T HN 0.522 nan 8.240 nan 0.000 0.426 179 Q N 1.070 120.673 119.800 -0.327 0.000 2.291 179 Q HA 0.139 4.479 4.340 -0.000 0.000 0.206 179 Q C 2.449 178.289 176.000 -0.267 0.000 0.976 179 Q CA 0.618 56.167 55.803 -0.423 0.000 0.875 179 Q CB -0.708 27.470 28.738 -0.934 0.000 0.927 179 Q HN 0.733 nan 8.270 nan 0.000 0.450 180 A N 2.238 124.914 122.820 -0.240 0.000 2.623 180 A HA -0.307 4.013 4.320 -0.000 0.000 0.260 180 A C 1.113 178.604 177.584 -0.154 0.000 1.768 180 A CA 2.235 54.137 52.037 -0.225 0.000 1.052 180 A CB -1.672 17.015 19.000 -0.521 0.000 0.464 180 A HN 0.641 nan 8.150 nan 0.000 0.414 181 H N 0.128 119.262 119.070 0.106 0.000 2.669 181 H HA 0.305 4.861 4.556 -0.000 0.000 0.297 181 H C 0.698 176.068 175.328 0.071 0.000 1.071 181 H CA 0.594 56.697 56.048 0.092 0.000 1.182 181 H CB -0.959 28.842 29.762 0.066 0.000 1.343 181 H HN 0.484 nan 8.280 nan 0.000 0.582 182 S N 0.808 116.579 115.700 0.118 0.000 2.481 182 S HA 0.326 4.796 4.470 -0.000 0.000 0.276 182 S C 1.535 176.203 174.600 0.113 0.000 1.247 182 S CA -0.156 58.103 58.200 0.100 0.000 1.053 182 S CB 1.075 64.300 63.200 0.043 0.000 0.925 182 S HN 0.440 nan 8.310 nan 0.000 0.491 183 A N 5.539 128.427 122.820 0.115 0.000 1.892 183 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 183 A C 2.048 179.675 177.584 0.071 0.000 1.188 183 A CA 1.762 53.864 52.037 0.108 0.000 0.631 183 A CB -0.966 18.112 19.000 0.130 0.000 0.822 183 A HN 0.926 nan 8.150 nan 0.000 0.447 184 L N -2.299 118.925 121.223 0.002 0.000 1.994 184 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 184 L C 2.486 179.355 176.870 -0.001 0.000 1.071 184 L CA 2.137 56.930 54.840 -0.078 0.000 0.745 184 L CB -0.484 41.386 42.059 -0.315 0.000 0.892 184 L HN 0.546 nan 8.230 nan 0.000 0.431 185 Y N 1.161 121.396 120.300 -0.108 0.000 2.040 185 Y HA -0.399 4.151 4.550 -0.000 0.000 0.275 185 Y C 2.314 178.173 175.900 -0.069 0.000 1.171 185 Y CA 2.087 60.118 58.100 -0.116 0.000 1.123 185 Y CB -0.607 37.752 38.460 -0.169 0.000 0.963 185 Y HN 0.360 nan 8.280 nan 0.000 0.493 186 D N -0.616 119.767 120.400 -0.030 0.000 2.205 186 D HA -0.246 4.394 4.640 -0.000 0.000 0.190 186 D C 2.143 178.415 176.300 -0.047 0.000 1.002 186 D CA 2.629 56.612 54.000 -0.029 0.000 0.848 186 D CB -1.005 39.844 40.800 0.082 0.000 0.975 186 D HN 0.399 nan 8.370 nan 0.000 0.449 187 T N 1.179 115.733 114.554 0.001 0.000 2.594 187 T HA -0.267 4.083 4.350 -0.000 0.000 0.266 187 T C 1.695 176.382 174.700 -0.021 0.000 1.070 187 T CA 1.889 63.995 62.100 0.011 0.000 1.166 187 T CB -0.370 68.517 68.868 0.032 0.000 0.862 187 T HN 0.244 nan 8.240 nan 0.000 0.436 188 E N 0.960 121.119 120.200 -0.068 0.000 2.038 188 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 188 E C 2.503 179.029 176.600 -0.122 0.000 1.000 188 E CA 1.130 57.478 56.400 -0.087 0.000 0.803 188 E CB -0.080 29.561 29.700 -0.098 0.000 0.750 188 E HN 0.285 nan 8.360 nan 0.000 0.448 189 R N 0.015 120.362 120.500 -0.255 0.000 2.097 189 R HA -0.116 4.224 4.340 -0.000 0.000 0.236 189 R C 2.546 178.832 176.300 -0.023 0.000 1.135 189 R CA 1.906 57.897 56.100 -0.181 0.000 0.934 189 R CB -1.580 28.592 30.300 -0.213 0.000 0.846 189 R HN 0.289 nan 8.270 nan 0.000 0.431 190 T N 1.715 116.272 114.554 0.006 0.000 2.620 190 T HA -0.250 4.100 4.350 -0.000 0.000 0.267 190 T C 1.957 176.728 174.700 0.119 0.000 1.044 190 T CA 2.152 64.297 62.100 0.076 0.000 1.161 190 T CB -0.483 68.434 68.868 0.082 0.000 0.862 190 T HN 0.469 nan 8.240 nan 0.000 0.438 191 A N 0.858 123.729 122.820 0.084 0.000 1.883 191 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 191 A C 2.663 180.339 177.584 0.154 0.000 1.186 191 A CA 1.816 53.928 52.037 0.126 0.000 0.624 191 A CB -1.156 17.890 19.000 0.077 0.000 0.822 191 A HN 0.365 nan 8.150 nan 0.000 0.444 192 V N -0.197 119.768 119.914 0.085 0.000 2.295 192 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 192 V C 2.521 178.663 176.094 0.081 0.000 1.049 192 V CA 2.032 64.373 62.300 0.068 0.000 1.024 192 V CB -0.864 30.976 31.823 0.028 0.000 0.648 192 V HN 0.627 nan 8.190 nan 0.000 0.447 193 L N -0.169 121.108 121.223 0.090 0.000 2.012 193 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 193 L C 2.180 179.124 176.870 0.123 0.000 1.073 193 L CA 2.218 57.114 54.840 0.094 0.000 0.748 193 L CB -0.929 41.187 42.059 0.095 0.000 0.891 193 L HN 0.341 nan 8.230 nan 0.000 0.431 194 F N -0.342 119.629 119.950 0.034 0.000 2.134 194 F HA -0.258 4.269 4.527 -0.000 0.000 0.299 194 F C 2.438 178.255 175.800 0.028 0.000 1.097 194 F CA 1.865 59.878 58.000 0.023 0.000 1.264 194 F CB -0.762 38.249 39.000 0.019 0.000 1.001 194 F HN 0.232 nan 8.300 nan 0.000 0.479 195 C N 0.368 119.703 119.300 0.058 0.000 2.436 195 C HA -0.160 4.300 4.460 -0.000 0.000 0.277 195 C C 2.739 177.699 174.990 -0.050 0.000 1.241 195 C CA 1.058 60.065 59.018 -0.018 0.000 1.721 195 C CB -1.092 26.701 27.740 0.087 0.000 2.043 195 C HN 0.476 nan 8.230 nan 0.000 0.472 196 E N 0.777 120.973 120.200 -0.006 0.000 2.114 196 E HA -0.200 4.150 4.350 -0.000 0.000 0.199 196 E C 1.892 178.486 176.600 -0.011 0.000 1.008 196 E CA 1.452 57.853 56.400 0.001 0.000 0.810 196 E CB -0.382 29.325 29.700 0.012 0.000 0.739 196 E HN 0.653 nan 8.360 nan 0.000 0.456 197 I N -0.234 120.294 120.570 -0.071 0.000 2.202 197 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 197 I C 2.443 178.513 176.117 -0.078 0.000 1.091 197 I CA 0.578 61.836 61.300 -0.070 0.000 1.368 197 I CB -0.186 37.738 38.000 -0.128 0.000 1.058 197 I HN -0.043 nan 8.210 nan 0.000 0.410 198 V N 1.300 121.063 119.914 -0.252 0.000 2.261 198 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 198 V C 2.195 178.318 176.094 0.050 0.000 1.047 198 V CA 1.996 64.175 62.300 -0.202 0.000 1.015 198 V CB -0.895 30.713 31.823 -0.357 0.000 0.642 198 V HN 0.448 nan 8.190 nan 0.000 0.446 199 N N 0.422 119.186 118.700 0.107 0.000 2.036 199 N HA -0.240 4.500 4.740 -0.000 0.000 0.195 199 N C 1.989 177.686 175.510 0.312 0.000 1.037 199 N CA 1.958 55.197 53.050 0.315 0.000 0.855 199 N CB -0.577 38.083 38.487 0.287 0.000 1.033 199 N HN 0.469 nan 8.380 nan 0.000 0.423 200 R N 0.128 120.738 120.500 0.183 0.000 2.139 200 R HA -0.163 4.177 4.340 -0.000 0.000 0.243 200 R C 2.222 178.635 176.300 0.188 0.000 1.145 200 R CA 1.157 57.346 56.100 0.149 0.000 0.976 200 R CB -0.348 30.012 30.300 0.100 0.000 0.866 200 R HN 0.442 nan 8.270 nan 0.000 0.449 201 W N 1.969 123.291 121.300 0.037 0.000 2.381 201 W HA -0.189 4.471 4.660 -0.000 0.000 0.301 201 W C 1.771 178.344 176.519 0.091 0.000 1.205 201 W CA 1.634 59.002 57.345 0.038 0.000 1.285 201 W CB -0.231 29.223 29.460 -0.011 0.000 1.133 201 W HN 0.121 nan 8.180 nan 0.000 0.521 202 K N 0.753 121.345 120.400 0.320 0.000 2.009 202 K HA -0.225 4.095 4.320 -0.000 0.000 0.210 202 K C 2.266 178.966 176.600 0.166 0.000 1.049 202 K CA 1.672 58.093 56.287 0.224 0.000 0.929 202 K CB -0.451 32.122 32.500 0.121 0.000 0.714 202 K HN -0.014 nan 8.250 nan 0.000 0.440 203 R N 0.209 120.879 120.500 0.283 0.000 2.119 203 R HA -0.150 4.190 4.340 -0.000 0.000 0.246 203 R C 2.003 178.343 176.300 0.066 0.000 1.146 203 R CA 1.499 57.739 56.100 0.234 0.000 0.962 203 R CB -0.375 30.030 30.300 0.175 0.000 0.863 203 R HN 0.232 nan 8.270 nan 0.000 0.442 204 L N 0.090 121.293 121.223 -0.033 0.000 2.645 204 L HA 0.149 4.489 4.340 -0.000 0.000 0.234 204 L C 0.693 177.454 176.870 -0.180 0.000 1.165 204 L CA 0.328 55.095 54.840 -0.122 0.000 0.944 204 L CB 0.335 42.281 42.059 -0.188 0.000 1.149 204 L HN 0.374 nan 8.230 nan 0.000 0.446 205 G N -0.232 108.494 108.800 -0.125 0.000 2.314 205 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.292 205 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.292 205 G C 0.829 175.602 174.900 -0.212 0.000 1.059 205 G CA 0.239 45.265 45.100 -0.123 0.000 0.982 205 G HN 0.516 nan 8.290 nan 0.000 0.505 206 G N -1.296 107.307 108.800 -0.328 0.000 2.656 206 G HA2 0.304 4.264 3.960 -0.000 0.000 0.211 206 G HA3 0.304 4.264 3.960 -0.000 0.000 0.211 206 G C 0.593 175.626 174.900 0.222 0.000 1.137 206 G CA 0.472 45.329 45.100 -0.405 0.000 0.802 206 G HN 0.635 nan 8.290 nan 0.000 0.527 207 W N 1.601 122.918 121.300 0.029 0.000 2.839 207 W HA 0.512 5.172 4.660 -0.000 0.000 0.334 207 W C -2.737 173.754 176.519 -0.047 0.000 1.064 207 W CA -1.976 55.411 57.345 0.069 0.000 1.236 207 W CB 2.400 31.943 29.460 0.138 0.000 1.405 207 W HN -0.062 nan 8.180 nan 0.000 0.478 208 P HA 0.400 nan 4.420 nan 0.000 0.312 208 P C -0.628 176.342 177.300 -0.550 0.000 1.308 208 P CA -0.241 62.182 63.100 -1.127 0.000 0.743 208 P CB 1.191 32.331 31.700 -0.934 0.000 1.364 209 L N 0.000 120.895 121.223 -0.546 0.000 2.949 209 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 209 L CA 0.000 54.683 54.840 -0.262 0.000 0.813 209 L CB 0.000 41.943 42.059 -0.194 0.000 0.961 209 L HN 0.000 nan 8.230 nan 0.000 0.502