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 1ve2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRGKVYLVGA GFGGPEHLTL KALRVLEVAE VVLHDRLVHP GVLALAKGEL DATA SEQUENCE VPVXXXXXXX KTPQEAITAR LIALAREGRV VARLKGGDPM VFGRGGEEAL DATA SEQUENCE ALRRAGIPFE VVPGVTSAVG ALSALGLPLT HRGLARSFAV ATGHDPALPL DATA SEQUENCE PRADTLVLLM XXXXXXGLKE RLLERFPPET PLALLARVGW PGEAVRLGRV DATA SEQUENCE EDLPGLGEGL PSPALLVVGK VVGLYGELLP KDHGL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 R N 0.833 121.339 120.500 0.010 0.000 2.156 2 R HA 0.240 4.580 4.340 0.000 0.000 0.207 2 R C 0.517 176.828 176.300 0.019 0.000 1.040 2 R CA 1.090 57.199 56.100 0.015 0.000 1.013 2 R CB 0.075 30.385 30.300 0.017 0.000 0.931 2 R HN 0.892 nan 8.270 nan 0.000 0.465 3 G N 1.390 110.200 108.800 0.017 0.000 2.491 3 G HA2 0.157 4.117 3.960 0.000 0.000 0.238 3 G HA3 0.157 4.117 3.960 0.000 0.000 0.238 3 G C -0.807 174.098 174.900 0.008 0.000 1.277 3 G CA -0.095 45.017 45.100 0.020 0.000 0.851 3 G HN 0.182 nan 8.290 nan 0.000 0.573 4 K N 0.187 120.591 120.400 0.008 0.000 2.578 4 K HA 0.469 4.789 4.320 0.000 0.000 0.269 4 K C -1.696 174.879 176.600 -0.042 0.000 0.941 4 K CA -0.697 55.560 56.287 -0.049 0.000 0.847 4 K CB 2.222 34.655 32.500 -0.111 0.000 1.397 4 K HN 0.365 nan 8.250 nan 0.000 0.422 5 V N 3.563 123.431 119.914 -0.076 0.000 2.540 5 V HA 0.476 4.596 4.120 0.000 0.000 0.302 5 V C -1.394 174.654 176.094 -0.076 0.000 1.035 5 V CA -0.697 61.602 62.300 -0.001 0.000 0.873 5 V CB 1.414 33.263 31.823 0.044 0.000 0.992 5 V HN 0.640 nan 8.190 nan 0.000 0.428 6 Y N 4.208 124.571 120.300 0.105 0.000 2.335 6 Y HA 0.586 5.136 4.550 0.000 0.000 0.338 6 Y C 0.048 176.008 175.900 0.099 0.000 0.977 6 Y CA -0.691 57.474 58.100 0.109 0.000 1.114 6 Y CB 1.736 40.240 38.460 0.073 0.000 1.182 6 Y HN 0.412 nan 8.280 nan 0.000 0.463 7 L N 5.342 126.717 121.223 0.252 0.000 2.259 7 L HA 0.484 4.824 4.340 0.000 0.000 0.288 7 L C -0.852 176.122 176.870 0.172 0.000 1.051 7 L CA -0.784 54.157 54.840 0.169 0.000 0.824 7 L CB 0.425 42.560 42.059 0.126 0.000 1.206 7 L HN 0.338 nan 8.230 nan 0.000 0.429 8 V N 2.062 122.063 119.914 0.146 0.000 2.435 8 V HA 0.515 4.635 4.120 0.000 0.000 0.290 8 V C 0.727 176.879 176.094 0.097 0.000 1.030 8 V CA -0.622 61.747 62.300 0.115 0.000 0.881 8 V CB 1.667 33.543 31.823 0.088 0.000 0.983 8 V HN 0.817 nan 8.190 nan 0.000 0.445 9 G N 2.396 111.248 108.800 0.088 0.000 2.353 9 G HA2 0.502 4.462 3.960 0.000 0.000 0.284 9 G HA3 0.502 4.462 3.960 0.000 0.000 0.284 9 G C 0.607 175.549 174.900 0.071 0.000 1.172 9 G CA 0.201 45.354 45.100 0.088 0.000 0.854 9 G HN 1.056 nan 8.290 nan 0.000 0.485 10 A N 1.733 124.601 122.820 0.080 0.000 2.275 10 A HA 0.616 4.936 4.320 0.000 0.000 0.212 10 A C 1.544 179.148 177.584 0.033 0.000 1.201 10 A CA 1.061 53.130 52.037 0.054 0.000 0.843 10 A CB -0.703 18.344 19.000 0.078 0.000 0.873 10 A HN 2.425 nan 8.150 nan 0.000 0.492 11 G N -1.025 107.815 108.800 0.067 0.000 2.796 11 G HA2 -0.173 3.787 3.960 0.000 0.000 0.571 11 G HA3 -0.173 3.787 3.960 0.000 0.000 0.571 11 G C 0.248 175.200 174.900 0.086 0.000 1.370 11 G CA 0.009 45.138 45.100 0.049 0.000 0.856 11 G HN 1.273 nan 8.290 nan 0.000 0.538 12 F N -0.384 119.634 119.950 0.112 0.000 2.664 12 F HA 0.548 5.076 4.527 0.000 0.000 0.296 12 F C 1.370 177.391 175.800 0.370 0.000 1.125 12 F CA 1.294 59.398 58.000 0.174 0.000 1.444 12 F CB -0.192 38.851 39.000 0.072 0.000 1.114 12 F HN 1.012 nan 8.300 nan 0.000 0.576 13 G N -0.060 108.431 108.800 -0.515 0.000 3.433 13 G HA2 0.416 4.376 3.960 0.000 0.000 0.173 13 G HA3 0.416 4.376 3.960 0.000 0.000 0.173 13 G C 0.055 174.567 174.900 -0.647 0.000 1.196 13 G CA -0.160 44.773 45.100 -0.278 0.000 1.062 13 G HN 0.431 nan 8.290 nan 0.000 0.699 14 G N 0.557 108.865 108.800 -0.820 0.000 2.664 14 G HA2 0.425 4.385 3.960 0.000 0.000 0.242 14 G HA3 0.425 4.385 3.960 0.000 0.000 0.242 14 G C -0.682 173.836 174.900 -0.635 0.000 1.225 14 G CA 0.004 44.454 45.100 -1.084 0.000 0.849 14 G HN 0.337 nan 8.290 nan 0.000 0.581 15 P HA -0.106 nan 4.420 nan 0.000 0.228 15 P C 1.266 178.392 177.300 -0.290 0.000 1.151 15 P CA 1.214 64.125 63.100 -0.314 0.000 0.770 15 P CB 0.115 31.673 31.700 -0.235 0.000 0.786 16 E N -0.436 119.531 120.200 -0.387 0.000 2.268 16 E HA -0.193 4.157 4.350 0.000 0.000 0.195 16 E C 1.157 177.484 176.600 -0.456 0.000 0.995 16 E CA 0.843 56.998 56.400 -0.409 0.000 0.836 16 E CB -0.810 28.602 29.700 -0.481 0.000 0.763 16 E HN 0.400 nan 8.360 nan 0.000 0.491 17 H N 0.354 119.297 119.070 -0.212 0.000 2.539 17 H HA 0.264 4.820 4.556 0.000 0.000 0.269 17 H C 0.677 175.932 175.328 -0.121 0.000 0.980 17 H CA -0.056 55.891 56.048 -0.167 0.000 1.152 17 H CB 0.222 29.806 29.762 -0.296 0.000 1.407 17 H HN 0.135 nan 8.280 nan 0.000 0.564 18 L N 2.050 123.233 121.223 -0.066 0.000 2.467 18 L HA 0.016 4.356 4.340 0.000 0.000 0.270 18 L C 1.194 178.050 176.870 -0.023 0.000 1.205 18 L CA -0.021 54.793 54.840 -0.044 0.000 0.828 18 L CB 0.723 42.737 42.059 -0.075 0.000 1.101 18 L HN 0.197 nan 8.230 nan 0.000 0.479 19 T N -0.802 113.750 114.554 -0.004 0.000 2.847 19 T HA 0.291 4.641 4.350 0.000 0.000 0.279 19 T C 1.328 176.017 174.700 -0.019 0.000 0.984 19 T CA -0.852 61.248 62.100 0.000 0.000 0.988 19 T CB 0.879 69.757 68.868 0.016 0.000 1.040 19 T HN 0.455 nan 8.240 nan 0.000 0.528 20 L N 0.111 121.323 121.223 -0.017 0.000 2.083 20 L HA -0.035 4.305 4.340 0.000 0.000 0.209 20 L C 2.932 179.782 176.870 -0.033 0.000 1.083 20 L CA 1.522 56.346 54.840 -0.027 0.000 0.752 20 L CB -0.652 41.395 42.059 -0.020 0.000 0.899 20 L HN 0.821 nan 8.230 nan 0.000 0.433 21 K N 0.617 121.002 120.400 -0.025 0.000 2.057 21 K HA -0.147 4.173 4.320 0.000 0.000 0.206 21 K C 2.221 178.783 176.600 -0.065 0.000 1.050 21 K CA 1.231 57.496 56.287 -0.037 0.000 0.935 21 K CB -0.068 32.426 32.500 -0.010 0.000 0.715 21 K HN 0.229 nan 8.250 nan 0.000 0.439 22 A N 1.410 124.205 122.820 -0.042 0.000 1.908 22 A HA -0.161 4.159 4.320 0.000 0.000 0.218 22 A C 2.108 179.650 177.584 -0.070 0.000 1.181 22 A CA 1.450 53.458 52.037 -0.048 0.000 0.627 22 A CB -0.692 18.297 19.000 -0.018 0.000 0.818 22 A HN 0.327 nan 8.150 nan 0.000 0.445 23 L N -1.178 120.007 121.223 -0.063 0.000 2.012 23 L HA -0.215 4.125 4.340 0.000 0.000 0.210 23 L C 2.825 179.648 176.870 -0.079 0.000 1.073 23 L CA 1.947 56.746 54.840 -0.068 0.000 0.748 23 L CB -0.512 41.511 42.059 -0.061 0.000 0.891 23 L HN 0.488 nan 8.230 nan 0.000 0.431 24 R N 0.068 120.517 120.500 -0.086 0.000 2.073 24 R HA -0.154 4.186 4.340 0.000 0.000 0.234 24 R C 2.225 178.437 176.300 -0.146 0.000 1.134 24 R CA 1.682 57.723 56.100 -0.099 0.000 0.952 24 R CB -0.256 29.989 30.300 -0.092 0.000 0.850 24 R HN 0.139 nan 8.270 nan 0.000 0.433 25 V N 1.572 121.356 119.914 -0.217 0.000 2.332 25 V HA -0.254 3.866 4.120 0.000 0.000 0.248 25 V C 2.325 178.311 176.094 -0.181 0.000 1.055 25 V CA 1.711 63.812 62.300 -0.332 0.000 1.038 25 V CB -0.386 31.160 31.823 -0.462 0.000 0.651 25 V HN 0.378 nan 8.190 nan 0.000 0.450 26 L N -0.380 120.774 121.223 -0.114 0.000 2.362 26 L HA -0.137 4.203 4.340 0.000 0.000 0.219 26 L C 2.422 179.259 176.870 -0.054 0.000 1.134 26 L CA 1.216 56.017 54.840 -0.064 0.000 0.807 26 L CB -0.512 41.516 42.059 -0.052 0.000 0.927 26 L HN 0.475 nan 8.230 nan 0.000 0.447 27 E N -0.254 119.907 120.200 -0.065 0.000 2.102 27 E HA -0.121 4.229 4.350 0.000 0.000 0.190 27 E C 2.170 178.747 176.600 -0.038 0.000 0.971 27 E CA 1.269 57.640 56.400 -0.048 0.000 0.821 27 E CB 0.099 29.770 29.700 -0.049 0.000 0.777 27 E HN 0.450 nan 8.360 nan 0.000 0.460 28 V N -0.598 119.284 119.914 -0.053 0.000 2.725 28 V HA 0.258 4.378 4.120 0.000 0.000 0.247 28 V C 1.198 177.288 176.094 -0.006 0.000 1.058 28 V CA 0.223 62.505 62.300 -0.031 0.000 1.080 28 V CB -0.589 31.211 31.823 -0.038 0.000 0.713 28 V HN 0.064 nan 8.190 nan 0.000 0.465 29 A N 1.085 123.895 122.820 -0.015 0.000 2.566 29 A HA 0.085 4.405 4.320 0.000 0.000 0.245 29 A C 1.226 178.833 177.584 0.038 0.000 1.056 29 A CA 0.589 52.646 52.037 0.033 0.000 0.757 29 A CB -0.205 18.816 19.000 0.035 0.000 0.979 29 A HN 0.679 nan 8.150 nan 0.000 0.508 30 E N 1.131 121.362 120.200 0.052 0.000 2.158 30 E HA 0.058 4.408 4.350 0.000 0.000 0.191 30 E C -0.247 176.379 176.600 0.044 0.000 0.982 30 E CA 0.857 57.282 56.400 0.042 0.000 0.823 30 E CB 0.112 29.838 29.700 0.043 0.000 0.766 30 E HN 0.481 nan 8.360 nan 0.000 0.468 31 V N 0.973 120.920 119.914 0.055 0.000 2.808 31 V HA 0.281 4.402 4.120 0.000 0.000 0.308 31 V C -0.829 175.308 176.094 0.072 0.000 1.099 31 V CA -0.909 61.426 62.300 0.057 0.000 0.920 31 V CB 2.436 34.288 31.823 0.049 0.000 1.014 31 V HN -0.208 nan 8.190 nan 0.000 0.425 32 V N 5.218 125.182 119.914 0.084 0.000 2.447 32 V HA 0.427 4.547 4.120 0.000 0.000 0.292 32 V C -0.379 175.788 176.094 0.121 0.000 1.021 32 V CA -0.451 61.914 62.300 0.109 0.000 0.850 32 V CB 1.773 33.668 31.823 0.120 0.000 1.005 32 V HN 0.653 nan 8.190 nan 0.000 0.426 33 L N 6.210 127.482 121.223 0.081 0.000 2.282 33 L HA 0.494 4.834 4.340 0.000 0.000 0.287 33 L C 0.058 176.959 176.870 0.052 0.000 1.075 33 L CA -0.326 54.526 54.840 0.020 0.000 0.839 33 L CB 0.005 42.070 42.059 0.009 0.000 1.219 33 L HN 0.888 nan 8.230 nan 0.000 0.434 34 H N -0.301 118.796 119.070 0.044 0.000 2.529 34 H HA 0.451 5.008 4.556 0.000 0.000 0.348 34 H C -0.745 174.617 175.328 0.057 0.000 1.152 34 H CA -1.130 54.950 56.048 0.053 0.000 1.202 34 H CB 1.012 30.806 29.762 0.054 0.000 1.562 34 H HN 0.309 nan 8.280 nan 0.000 0.515 35 D N 1.845 122.358 120.400 0.189 0.000 2.449 35 D HA -0.003 4.637 4.640 0.000 0.000 0.236 35 D C 1.091 177.537 176.300 0.242 0.000 1.149 35 D CA -0.228 53.859 54.000 0.145 0.000 0.878 35 D CB 0.872 41.761 40.800 0.148 0.000 1.198 35 D HN 0.556 nan 8.370 nan 0.000 0.446 36 R N 1.670 122.252 120.500 0.137 0.000 2.091 36 R HA -0.110 4.230 4.340 0.000 0.000 0.238 36 R C 1.654 178.073 176.300 0.198 0.000 1.136 36 R CA 0.514 56.710 56.100 0.160 0.000 0.959 36 R CB -0.452 29.897 30.300 0.081 0.000 0.856 36 R HN 0.468 nan 8.270 nan 0.000 0.437 37 L N 2.012 123.336 121.223 0.167 0.000 2.682 37 L HA 0.091 4.431 4.340 0.000 0.000 0.240 37 L C -0.324 176.760 176.870 0.357 0.000 1.178 37 L CA -0.241 54.707 54.840 0.180 0.000 0.970 37 L CB 0.359 42.439 42.059 0.035 0.000 1.179 37 L HN -0.168 nan 8.230 nan 0.000 0.435 38 V N 0.409 120.522 119.914 0.330 0.000 2.555 38 V HA 0.003 4.123 4.120 0.000 0.000 0.286 38 V C 0.679 176.942 176.094 0.282 0.000 1.044 38 V CA -0.612 61.880 62.300 0.320 0.000 1.026 38 V CB 0.763 32.693 31.823 0.178 0.000 0.981 38 V HN 0.198 nan 8.190 nan 0.000 0.480 39 H N 7.698 126.820 119.070 0.087 0.000 3.140 39 H HA -0.027 4.529 4.556 0.000 0.000 0.316 39 H C -1.691 173.465 175.328 -0.286 0.000 0.986 39 H CA -0.779 54.985 56.048 -0.474 0.000 1.397 39 H CB 1.375 30.705 29.762 -0.719 0.000 1.377 39 H HN 0.414 nan 8.280 nan 0.000 0.585 40 P HA -0.126 nan 4.420 nan 0.000 0.216 40 P C 1.395 178.671 177.300 -0.040 0.000 1.153 40 P CA 1.965 64.951 63.100 -0.189 0.000 0.858 40 P CB -0.071 31.469 31.700 -0.266 0.000 0.789 41 G N -0.709 108.197 108.800 0.176 0.000 2.432 41 G HA2 -0.198 3.762 3.960 0.000 0.000 0.219 41 G HA3 -0.198 3.762 3.960 0.000 0.000 0.219 41 G C 1.547 176.422 174.900 -0.042 0.000 1.135 41 G CA 0.585 45.719 45.100 0.056 0.000 0.767 41 G HN 0.177 nan 8.290 nan 0.000 0.550 42 V N 0.812 120.704 119.914 -0.038 0.000 2.346 42 V HA -0.036 4.084 4.120 0.000 0.000 0.244 42 V C 2.868 178.914 176.094 -0.080 0.000 1.037 42 V CA 1.126 63.377 62.300 -0.081 0.000 1.029 42 V CB -0.413 31.368 31.823 -0.070 0.000 0.663 42 V HN 0.325 nan 8.190 nan 0.000 0.454 43 L N 0.503 121.666 121.223 -0.100 0.000 2.079 43 L HA -0.182 4.158 4.340 0.000 0.000 0.210 43 L C 2.729 179.538 176.870 -0.101 0.000 1.081 43 L CA 1.604 56.351 54.840 -0.154 0.000 0.752 43 L CB -0.873 41.037 42.059 -0.248 0.000 0.896 43 L HN 0.376 nan 8.230 nan 0.000 0.433 44 A N -0.066 122.706 122.820 -0.079 0.000 2.024 44 A HA -0.161 4.160 4.320 0.000 0.000 0.220 44 A C 2.181 179.733 177.584 -0.054 0.000 1.164 44 A CA 1.405 53.406 52.037 -0.060 0.000 0.643 44 A CB -0.607 18.361 19.000 -0.054 0.000 0.806 44 A HN 0.427 nan 8.150 nan 0.000 0.451 45 L N -0.830 120.357 121.223 -0.061 0.000 2.492 45 L HA 0.122 4.462 4.340 0.000 0.000 0.223 45 L C 1.365 178.206 176.870 -0.048 0.000 1.132 45 L CA 0.041 54.847 54.840 -0.056 0.000 0.850 45 L CB -0.235 41.784 42.059 -0.066 0.000 0.966 45 L HN 0.374 nan 8.230 nan 0.000 0.454 46 A N 0.186 122.979 122.820 -0.046 0.000 2.409 46 A HA 0.183 4.504 4.320 0.000 0.000 0.267 46 A C 0.822 178.394 177.584 -0.021 0.000 1.127 46 A CA -0.142 51.877 52.037 -0.030 0.000 0.795 46 A CB 0.205 19.192 19.000 -0.023 0.000 1.061 46 A HN 0.223 nan 8.150 nan 0.000 0.502 47 K N 2.354 122.744 120.400 -0.016 0.000 2.372 47 K HA 0.155 4.476 4.320 0.000 0.000 0.200 47 K C 0.971 177.572 176.600 0.001 0.000 1.022 47 K CA 0.373 56.654 56.287 -0.010 0.000 1.125 47 K CB 0.721 33.212 32.500 -0.014 0.000 0.855 47 K HN 0.790 nan 8.250 nan 0.000 0.524 48 G N 0.739 109.545 108.800 0.010 0.000 2.795 48 G HA2 0.108 4.068 3.960 0.000 0.000 0.267 48 G HA3 0.108 4.068 3.960 0.000 0.000 0.267 48 G C -1.168 173.751 174.900 0.030 0.000 1.362 48 G CA -0.467 44.646 45.100 0.021 0.000 1.048 48 G HN 0.092 nan 8.290 nan 0.000 0.547 49 E N -0.125 120.098 120.200 0.038 0.000 2.257 49 E HA 0.173 4.523 4.350 0.000 0.000 0.278 49 E C -0.326 176.317 176.600 0.071 0.000 1.049 49 E CA -0.204 56.224 56.400 0.046 0.000 0.876 49 E CB 0.370 30.093 29.700 0.038 0.000 1.035 49 E HN 0.175 nan 8.360 nan 0.000 0.419 50 L N 4.924 126.202 121.223 0.092 0.000 2.290 50 L HA 0.247 4.587 4.340 0.000 0.000 0.284 50 L C -0.566 176.395 176.870 0.151 0.000 1.078 50 L CA -0.642 54.305 54.840 0.179 0.000 0.815 50 L CB 1.293 43.467 42.059 0.192 0.000 1.162 50 L HN 0.365 nan 8.230 nan 0.000 0.435 51 V N 5.602 125.576 119.914 0.101 0.000 2.325 51 V HA 0.294 4.414 4.120 0.000 0.000 0.280 51 V C -2.046 173.858 176.094 -0.318 0.000 1.016 51 V CA -1.537 60.734 62.300 -0.048 0.000 0.818 51 V CB 1.594 33.402 31.823 -0.026 0.000 1.019 51 V HN 0.598 nan 8.190 nan 0.000 0.434 52 P HA 0.308 nan 4.420 nan 0.000 0.275 52 P C -0.489 176.641 177.300 -0.283 0.000 1.227 52 P CA 0.207 62.933 63.100 -0.624 0.000 0.781 52 P CB 1.943 33.495 31.700 -0.245 0.000 0.906 62 T N 5.404 119.956 114.554 -0.004 0.000 2.853 62 T HA 0.155 4.505 4.350 0.000 0.000 0.298 62 T C -2.392 172.304 174.700 -0.008 0.000 0.978 62 T CA -0.542 61.553 62.100 -0.008 0.000 1.152 62 T CB 0.394 69.253 68.868 -0.015 0.000 0.914 62 T HN 0.337 nan 8.240 nan 0.000 0.539 63 P HA 0.148 nan 4.420 nan 0.000 0.268 63 P C 0.685 177.979 177.300 -0.011 0.000 1.204 63 P CA -0.285 62.810 63.100 -0.010 0.000 0.768 63 P CB 0.621 32.316 31.700 -0.009 0.000 0.842 64 Q N 2.675 122.468 119.800 -0.012 0.000 2.124 64 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 64 Q C 1.248 177.238 176.000 -0.016 0.000 0.977 64 Q CA 1.946 57.741 55.803 -0.013 0.000 0.850 64 Q CB -0.415 28.314 28.738 -0.014 0.000 0.901 64 Q HN 0.419 nan 8.270 nan 0.000 0.429 65 E N -0.040 120.150 120.200 -0.015 0.000 2.118 65 E HA -0.173 4.178 4.350 0.000 0.000 0.195 65 E C 1.801 178.392 176.600 -0.015 0.000 0.992 65 E CA 1.454 57.844 56.400 -0.016 0.000 0.804 65 E CB -0.538 29.154 29.700 -0.013 0.000 0.741 65 E HN 0.487 nan 8.360 nan 0.000 0.458 66 A N 0.638 123.450 122.820 -0.013 0.000 1.897 66 A HA -0.098 4.222 4.320 0.000 0.000 0.215 66 A C 2.252 179.828 177.584 -0.013 0.000 1.181 66 A CA 1.061 53.091 52.037 -0.012 0.000 0.620 66 A CB -0.560 18.433 19.000 -0.011 0.000 0.821 66 A HN 0.177 nan 8.150 nan 0.000 0.443 67 I N -0.494 120.067 120.570 -0.014 0.000 2.142 67 I HA -0.239 3.931 4.170 0.000 0.000 0.240 67 I C 2.640 178.747 176.117 -0.016 0.000 1.078 67 I CA 1.851 63.143 61.300 -0.014 0.000 1.343 67 I CB -0.833 37.160 38.000 -0.012 0.000 1.046 67 I HN 0.238 nan 8.210 nan 0.000 0.405 68 T N 0.854 115.395 114.554 -0.022 0.000 2.684 68 T HA -0.200 4.150 4.350 0.000 0.000 0.267 68 T C 2.038 176.722 174.700 -0.026 0.000 1.036 68 T CA 1.602 63.683 62.100 -0.031 0.000 1.148 68 T CB -0.385 68.459 68.868 -0.039 0.000 0.863 68 T HN 0.494 nan 8.240 nan 0.000 0.436 69 A N 1.580 124.388 122.820 -0.020 0.000 1.902 69 A HA -0.121 4.199 4.320 0.000 0.000 0.217 69 A C 2.265 179.843 177.584 -0.010 0.000 1.181 69 A CA 1.893 53.921 52.037 -0.015 0.000 0.623 69 A CB -0.512 18.481 19.000 -0.012 0.000 0.818 69 A HN 0.282 nan 8.150 nan 0.000 0.443 70 R N 0.110 120.604 120.500 -0.008 0.000 2.075 70 R HA 0.019 4.359 4.340 0.000 0.000 0.232 70 R C 1.875 178.176 176.300 0.001 0.000 1.126 70 R CA 1.503 57.601 56.100 -0.003 0.000 0.963 70 R CB -0.931 29.367 30.300 -0.003 0.000 0.858 70 R HN 0.536 nan 8.270 nan 0.000 0.435 71 L N -0.318 120.904 121.223 -0.002 0.000 2.017 71 L HA -0.171 4.170 4.340 0.000 0.000 0.208 71 L C 2.373 179.244 176.870 0.001 0.000 1.073 71 L CA 1.520 56.362 54.840 0.003 0.000 0.745 71 L CB -0.451 41.604 42.059 -0.007 0.000 0.894 71 L HN 0.178 nan 8.230 nan 0.000 0.432 72 I N -0.229 120.335 120.570 -0.009 0.000 2.179 72 I HA -0.284 3.886 4.170 0.000 0.000 0.242 72 I C 2.841 178.959 176.117 0.001 0.000 1.088 72 I CA 1.157 62.453 61.300 -0.007 0.000 1.357 72 I CB -0.497 37.494 38.000 -0.015 0.000 1.051 72 I HN 0.205 nan 8.210 nan 0.000 0.409 73 A N 1.089 123.909 122.820 0.001 0.000 1.883 73 A HA -0.203 4.117 4.320 0.000 0.000 0.217 73 A C 2.311 179.901 177.584 0.009 0.000 1.186 73 A CA 1.600 53.640 52.037 0.004 0.000 0.624 73 A CB -0.998 18.003 19.000 0.003 0.000 0.822 73 A HN 0.379 nan 8.150 nan 0.000 0.444 74 L N -0.867 120.363 121.223 0.013 0.000 2.042 74 L HA -0.236 4.104 4.340 0.000 0.000 0.210 74 L C 3.099 179.983 176.870 0.022 0.000 1.076 74 L CA 1.206 56.058 54.840 0.019 0.000 0.749 74 L CB -0.513 41.561 42.059 0.025 0.000 0.893 74 L HN 0.460 nan 8.230 nan 0.000 0.432 75 A N -0.136 122.697 122.820 0.021 0.000 1.930 75 A HA -0.181 4.139 4.320 0.000 0.000 0.217 75 A C 2.343 179.938 177.584 0.017 0.000 1.175 75 A CA 1.324 53.375 52.037 0.022 0.000 0.627 75 A CB -0.432 18.580 19.000 0.021 0.000 0.815 75 A HN 0.326 nan 8.150 nan 0.000 0.443 76 R N -0.379 120.129 120.500 0.014 0.000 2.189 76 R HA -0.046 4.294 4.340 0.000 0.000 0.218 76 R C 1.516 177.823 176.300 0.012 0.000 1.074 76 R CA 1.145 57.252 56.100 0.011 0.000 0.991 76 R CB -0.137 30.168 30.300 0.009 0.000 0.883 76 R HN 0.635 nan 8.270 nan 0.000 0.457 77 E N -0.545 119.663 120.200 0.014 0.000 2.482 77 E HA -0.002 4.348 4.350 0.000 0.000 0.196 77 E C 0.703 177.313 176.600 0.016 0.000 1.047 77 E CA 0.431 56.839 56.400 0.014 0.000 0.869 77 E CB 0.408 30.117 29.700 0.015 0.000 0.836 77 E HN 0.520 nan 8.360 nan 0.000 0.520 78 G N 1.696 110.507 108.800 0.018 0.000 2.141 78 G HA2 -0.278 3.682 3.960 0.000 0.000 0.231 78 G HA3 -0.278 3.682 3.960 0.000 0.000 0.231 78 G C 0.078 174.994 174.900 0.026 0.000 0.984 78 G CA -0.159 44.953 45.100 0.020 0.000 0.660 78 G HN 0.117 nan 8.290 nan 0.000 0.525 79 R N -0.696 119.822 120.500 0.030 0.000 2.500 79 R HA 0.596 4.937 4.340 0.000 0.000 0.277 79 R C -0.028 176.305 176.300 0.055 0.000 1.026 79 R CA -0.659 55.465 56.100 0.040 0.000 1.058 79 R CB 1.723 32.047 30.300 0.039 0.000 1.078 79 R HN 0.053 nan 8.270 nan 0.000 0.509 80 V N 3.898 123.857 119.914 0.075 0.000 2.364 80 V HA 0.275 4.395 4.120 0.000 0.000 0.272 80 V C 0.049 176.223 176.094 0.133 0.000 1.036 80 V CA -0.346 62.026 62.300 0.121 0.000 0.880 80 V CB 1.120 33.035 31.823 0.152 0.000 0.991 80 V HN 0.568 nan 8.190 nan 0.000 0.460 81 V N 2.526 122.530 119.914 0.151 0.000 3.141 81 V HA 1.087 5.207 4.120 0.000 0.000 0.312 81 V C -0.269 175.943 176.094 0.197 0.000 1.157 81 V CA -0.910 61.473 62.300 0.139 0.000 1.041 81 V CB 2.048 33.924 31.823 0.089 0.000 1.071 81 V HN 0.993 nan 8.190 nan 0.000 0.441 82 A N 1.638 124.551 122.820 0.155 0.000 2.475 82 A HA 0.929 5.250 4.320 0.000 0.000 0.301 82 A C -0.725 176.933 177.584 0.124 0.000 1.059 82 A CA -0.903 51.237 52.037 0.171 0.000 0.710 82 A CB 2.020 21.103 19.000 0.140 0.000 1.288 82 A HN 1.128 nan 8.150 nan 0.000 0.408 83 R N 1.422 121.997 120.500 0.124 0.000 2.265 83 R HA 0.594 4.934 4.340 0.000 0.000 0.328 83 R C -1.657 174.710 176.300 0.111 0.000 0.969 83 R CA -0.387 55.771 56.100 0.097 0.000 0.832 83 R CB 0.681 31.024 30.300 0.072 0.000 1.139 83 R HN 0.630 nan 8.270 nan 0.000 0.457 84 L N 4.739 126.036 121.223 0.123 0.000 2.272 84 L HA 0.516 4.856 4.340 0.000 0.000 0.289 84 L C -1.106 175.846 176.870 0.137 0.000 1.032 84 L CA 0.019 54.936 54.840 0.129 0.000 0.810 84 L CB 0.907 43.051 42.059 0.141 0.000 1.205 84 L HN 0.676 nan 8.230 nan 0.000 0.422 85 K N 3.766 124.239 120.400 0.121 0.000 2.375 85 K HA 0.721 5.041 4.320 0.000 0.000 0.249 85 K C -0.072 176.609 176.600 0.134 0.000 0.942 85 K CA -0.917 55.445 56.287 0.124 0.000 0.806 85 K CB 1.495 34.060 32.500 0.107 0.000 1.227 85 K HN 0.691 nan 8.250 nan 0.000 0.430 86 G N 0.704 109.594 108.800 0.150 0.000 2.491 86 G HA2 0.354 4.314 3.960 0.000 0.000 0.238 86 G HA3 0.354 4.314 3.960 0.000 0.000 0.238 86 G C 0.696 175.692 174.900 0.160 0.000 1.277 86 G CA 0.527 45.730 45.100 0.170 0.000 0.851 86 G HN 0.842 nan 8.290 nan 0.000 0.573 87 G N 1.057 109.963 108.800 0.176 0.000 2.556 87 G HA2 -0.283 3.677 3.960 0.000 0.000 0.283 87 G HA3 -0.283 3.677 3.960 0.000 0.000 0.283 87 G C 0.140 175.124 174.900 0.141 0.000 1.177 87 G CA 0.524 45.729 45.100 0.176 0.000 0.978 87 G HN 0.976 nan 8.290 nan 0.000 0.554 88 D N 1.881 122.360 120.400 0.131 0.000 2.177 88 D HA 0.421 5.061 4.640 0.000 0.000 0.247 88 D C -0.757 175.604 176.300 0.101 0.000 1.063 88 D CA -1.262 52.802 54.000 0.107 0.000 0.867 88 D CB 2.015 42.872 40.800 0.095 0.000 1.168 88 D HN 0.119 nan 8.370 nan 0.000 0.445 89 P HA -0.076 nan 4.420 nan 0.000 0.225 89 P C 1.090 178.430 177.300 0.067 0.000 1.148 89 P CA 0.757 63.909 63.100 0.086 0.000 0.779 89 P CB 0.310 32.066 31.700 0.093 0.000 0.780 90 M N -1.276 118.356 119.600 0.053 0.000 2.382 90 M HA 0.120 4.600 4.480 0.000 0.000 0.247 90 M C 0.463 176.748 176.300 -0.026 0.000 1.104 90 M CA 0.013 55.324 55.300 0.019 0.000 1.030 90 M CB 0.085 32.697 32.600 0.020 0.000 1.424 90 M HN -0.281 nan 8.290 nan 0.000 0.486 91 V N 2.790 122.704 119.914 0.000 0.000 2.356 91 V HA 0.236 4.356 4.120 0.000 0.000 0.258 91 V C 0.172 176.297 176.094 0.051 0.000 1.065 91 V CA -0.416 61.844 62.300 -0.067 0.000 0.935 91 V CB -1.345 30.503 31.823 0.043 0.000 1.061 91 V HN 0.365 nan 8.190 nan 0.000 0.484 92 F N 2.117 122.095 119.950 0.046 0.000 2.178 92 F HA -0.129 4.399 4.527 0.000 0.000 0.317 92 F C 1.647 177.467 175.800 0.034 0.000 0.129 92 F CA 1.548 59.571 58.000 0.038 0.000 0.909 92 F CB -1.528 37.500 39.000 0.047 0.000 4.119 92 F HN 0.894 nan 8.300 nan 0.000 0.149 93 G N 0.185 109.135 108.800 0.250 0.000 2.225 93 G HA2 -0.343 3.617 3.960 0.000 0.000 0.267 93 G HA3 -0.343 3.617 3.960 0.000 0.000 0.267 93 G C 0.519 175.467 174.900 0.080 0.000 1.024 93 G CA 0.632 45.813 45.100 0.135 0.000 0.784 93 G HN 1.130 nan 8.290 nan 0.000 0.507 94 R N -2.449 118.092 120.500 0.068 0.000 3.847 94 R HA -0.280 4.060 4.340 0.000 0.000 0.304 94 R C 2.083 178.388 176.300 0.009 0.000 1.203 94 R CA 1.356 57.473 56.100 0.028 0.000 0.835 94 R CB -1.889 28.419 30.300 0.013 0.000 1.253 94 R HN 1.168 nan 8.270 nan 0.000 0.516 95 G N 0.121 108.932 108.800 0.018 0.000 2.418 95 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 95 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 95 G C 1.445 176.331 174.900 -0.023 0.000 1.158 95 G CA 0.927 46.030 45.100 0.005 0.000 0.771 95 G HN 0.474 nan 8.290 nan 0.000 0.545 96 G N 0.474 109.261 108.800 -0.022 0.000 2.432 96 G HA2 -0.115 3.845 3.960 0.000 0.000 0.219 96 G HA3 -0.115 3.845 3.960 0.000 0.000 0.219 96 G C 1.614 176.484 174.900 -0.050 0.000 1.135 96 G CA 1.024 46.105 45.100 -0.031 0.000 0.767 96 G HN 0.532 nan 8.290 nan 0.000 0.550 97 E N 0.265 120.438 120.200 -0.043 0.000 2.107 97 E HA -0.068 4.282 4.350 0.000 0.000 0.191 97 E C 2.396 178.944 176.600 -0.086 0.000 0.982 97 E CA 0.783 57.152 56.400 -0.052 0.000 0.809 97 E CB -0.034 29.646 29.700 -0.033 0.000 0.756 97 E HN 0.573 nan 8.360 nan 0.000 0.459 98 E N 0.832 120.975 120.200 -0.094 0.000 2.047 98 E HA -0.165 4.185 4.350 0.000 0.000 0.191 98 E C 2.130 178.570 176.600 -0.266 0.000 0.987 98 E CA 0.888 57.205 56.400 -0.137 0.000 0.799 98 E CB -0.109 29.531 29.700 -0.099 0.000 0.752 98 E HN 0.197 nan 8.360 nan 0.000 0.449 99 A N 1.388 124.030 122.820 -0.296 0.000 1.883 99 A HA -0.185 4.135 4.320 0.000 0.000 0.217 99 A C 2.215 179.524 177.584 -0.459 0.000 1.186 99 A CA 1.121 52.821 52.037 -0.561 0.000 0.624 99 A CB -0.741 18.115 19.000 -0.240 0.000 0.822 99 A HN 0.153 nan 8.150 nan 0.000 0.444 100 L N -0.890 120.211 121.223 -0.203 0.000 2.042 100 L HA -0.237 4.103 4.340 0.000 0.000 0.210 100 L C 3.125 179.921 176.870 -0.124 0.000 1.076 100 L CA 1.172 55.944 54.840 -0.113 0.000 0.749 100 L CB -0.491 41.531 42.059 -0.061 0.000 0.893 100 L HN 0.477 nan 8.230 nan 0.000 0.432 101 A N -0.125 122.609 122.820 -0.142 0.000 1.902 101 A HA -0.181 4.139 4.320 0.000 0.000 0.217 101 A C 2.192 179.698 177.584 -0.131 0.000 1.181 101 A CA 1.414 53.383 52.037 -0.112 0.000 0.623 101 A CB -0.633 18.308 19.000 -0.099 0.000 0.818 101 A HN 0.384 nan 8.150 nan 0.000 0.443 102 L N -1.383 119.692 121.223 -0.247 0.000 2.056 102 L HA -0.162 4.178 4.340 0.000 0.000 0.207 102 L C 2.747 179.576 176.870 -0.069 0.000 1.078 102 L CA 1.722 56.426 54.840 -0.227 0.000 0.749 102 L CB -0.449 41.305 42.059 -0.509 0.000 0.901 102 L HN 0.410 nan 8.230 nan 0.000 0.433 103 R N 0.664 121.127 120.500 -0.061 0.000 2.080 103 R HA -0.158 4.183 4.340 0.000 0.000 0.236 103 R C 2.380 178.716 176.300 0.061 0.000 1.137 103 R CA 1.583 57.769 56.100 0.143 0.000 0.943 103 R CB -0.185 30.215 30.300 0.167 0.000 0.846 103 R HN 0.160 nan 8.270 nan 0.000 0.431 104 R N -0.601 119.905 120.500 0.010 0.000 2.193 104 R HA -0.004 4.336 4.340 0.000 0.000 0.229 104 R C 1.844 178.147 176.300 0.005 0.000 1.110 104 R CA 1.116 57.219 56.100 0.006 0.000 0.988 104 R CB -0.108 30.187 30.300 -0.009 0.000 0.871 104 R HN 0.289 nan 8.270 nan 0.000 0.458 105 A N -0.029 122.791 122.820 -0.000 0.000 2.218 105 A HA 0.243 4.564 4.320 0.000 0.000 0.209 105 A C 1.331 178.926 177.584 0.018 0.000 1.168 105 A CA 0.580 52.618 52.037 0.002 0.000 0.804 105 A CB 0.060 19.054 19.000 -0.011 0.000 0.834 105 A HN 0.379 nan 8.150 nan 0.000 0.482 106 G N -0.406 108.415 108.800 0.036 0.000 2.176 106 G HA2 -0.183 3.777 3.960 0.000 0.000 0.252 106 G HA3 -0.183 3.777 3.960 0.000 0.000 0.252 106 G C -0.122 174.810 174.900 0.053 0.000 1.024 106 G CA 0.242 45.368 45.100 0.044 0.000 0.755 106 G HN 0.311 nan 8.290 nan 0.000 0.507 107 I N 0.752 121.368 120.570 0.076 0.000 2.331 107 I HA 0.310 4.480 4.170 0.000 0.000 0.292 107 I C -1.891 174.318 176.117 0.152 0.000 0.998 107 I CA -3.158 58.191 61.300 0.082 0.000 1.267 107 I CB 0.957 38.990 38.000 0.055 0.000 1.386 107 I HN -0.150 nan 8.210 nan 0.000 0.476 108 P HA 0.206 nan 4.420 nan 0.000 0.268 108 P C -0.902 176.434 177.300 0.059 0.000 1.204 108 P CA 0.298 63.408 63.100 0.016 0.000 0.768 108 P CB 0.295 31.967 31.700 -0.047 0.000 0.842 109 F N -0.369 119.495 119.950 -0.143 0.000 2.668 109 F HA 0.685 5.212 4.527 0.000 0.000 0.309 109 F C -1.138 174.550 175.800 -0.187 0.000 1.117 109 F CA -1.058 56.826 58.000 -0.193 0.000 0.951 109 F CB 1.758 40.692 39.000 -0.110 0.000 1.323 109 F HN 0.174 nan 8.300 nan 0.000 0.451 110 E N 1.320 121.429 120.200 -0.152 0.000 2.340 110 E HA 0.622 4.972 4.350 0.000 0.000 0.273 110 E C -1.748 174.958 176.600 0.176 0.000 0.891 110 E CA -1.297 55.042 56.400 -0.101 0.000 0.757 110 E CB 3.326 32.975 29.700 -0.086 0.000 1.231 110 E HN 0.527 nan 8.360 nan 0.000 0.439 111 V N 2.135 122.152 119.914 0.173 0.000 2.459 111 V HA 0.291 4.411 4.120 0.000 0.000 0.295 111 V C -0.432 175.758 176.094 0.160 0.000 1.029 111 V CA -0.769 61.651 62.300 0.199 0.000 0.874 111 V CB 1.672 33.607 31.823 0.187 0.000 0.985 111 V HN 0.411 nan 8.190 nan 0.000 0.438 112 V N 7.331 127.343 119.914 0.162 0.000 2.313 112 V HA 0.329 4.449 4.120 0.000 0.000 0.278 112 V C -2.274 173.876 176.094 0.094 0.000 1.017 112 V CA -1.939 60.433 62.300 0.120 0.000 0.823 112 V CB 1.366 33.255 31.823 0.110 0.000 1.010 112 V HN 0.737 nan 8.190 nan 0.000 0.443 113 P HA 0.268 nan 4.420 nan 0.000 0.267 113 P C 0.233 177.577 177.300 0.073 0.000 1.201 113 P CA 0.453 63.598 63.100 0.075 0.000 0.775 113 P CB 0.668 32.407 31.700 0.065 0.000 0.854 114 G N 0.366 109.215 108.800 0.082 0.000 2.619 114 G HA2 0.458 4.419 3.960 0.000 0.000 0.296 114 G HA3 0.458 4.419 3.960 0.000 0.000 0.296 114 G C -1.168 173.797 174.900 0.107 0.000 1.334 114 G CA -0.617 44.535 45.100 0.087 0.000 0.934 114 G HN 0.327 nan 8.290 nan 0.000 0.476 115 V N 1.887 121.876 119.914 0.126 0.000 2.485 115 V HA 0.218 4.338 4.120 0.000 0.000 0.287 115 V C 1.361 177.578 176.094 0.205 0.000 1.022 115 V CA 0.120 62.520 62.300 0.166 0.000 1.067 115 V CB 0.437 32.393 31.823 0.221 0.000 0.967 115 V HN 0.997 nan 8.190 nan 0.000 0.479 116 T N 2.471 117.118 114.554 0.156 0.000 2.903 116 T HA 0.049 4.399 4.350 0.000 0.000 0.314 116 T C 1.329 176.128 174.700 0.165 0.000 1.078 116 T CA 0.035 62.225 62.100 0.151 0.000 1.114 116 T CB 0.787 69.724 68.868 0.115 0.000 0.987 116 T HN 0.584 nan 8.240 nan 0.000 0.548 117 S N 1.455 117.258 115.700 0.172 0.000 2.419 117 S HA 0.036 4.506 4.470 0.000 0.000 0.233 117 S C 1.989 176.613 174.600 0.040 0.000 1.016 117 S CA 0.753 59.048 58.200 0.160 0.000 0.974 117 S CB -0.587 62.701 63.200 0.146 0.000 0.786 117 S HN 0.895 nan 8.310 nan 0.000 0.492 118 A N 1.050 123.887 122.820 0.028 0.000 2.383 118 A HA 0.272 4.593 4.320 0.000 0.000 0.225 118 A C 2.118 179.631 177.584 -0.118 0.000 1.946 118 A CA 0.468 52.487 52.037 -0.029 0.000 0.739 118 A CB -1.086 17.938 19.000 0.039 0.000 1.405 118 A HN 0.179 nan 8.150 nan 0.000 0.548 119 V N 0.874 120.725 119.914 -0.104 0.000 2.317 119 V HA -0.273 3.847 4.120 0.000 0.000 0.251 119 V C 2.759 178.736 176.094 -0.195 0.000 1.065 119 V CA 2.398 64.590 62.300 -0.181 0.000 1.049 119 V CB -1.602 30.140 31.823 -0.135 0.000 0.651 119 V HN 0.723 nan 8.190 nan 0.000 0.450 120 G N -0.797 107.914 108.800 -0.149 0.000 2.418 120 G HA2 -0.182 3.779 3.960 0.000 0.000 0.217 120 G HA3 -0.182 3.779 3.960 0.000 0.000 0.217 120 G C 1.764 176.281 174.900 -0.638 0.000 1.158 120 G CA 1.059 46.042 45.100 -0.195 0.000 0.771 120 G HN 0.645 nan 8.290 nan 0.000 0.545 121 A N 0.659 122.950 122.820 -0.882 0.000 1.877 121 A HA 0.086 4.406 4.320 0.000 0.000 0.216 121 A C 2.452 179.640 177.584 -0.659 0.000 1.186 121 A CA 1.326 52.614 52.037 -1.248 0.000 0.620 121 A CB -0.443 18.118 19.000 -0.733 0.000 0.822 121 A HN 0.350 nan 8.150 nan 0.000 0.443 122 L N -0.444 120.524 121.223 -0.425 0.000 2.046 122 L HA -0.180 4.160 4.340 0.000 0.000 0.208 122 L C 2.842 179.526 176.870 -0.310 0.000 1.077 122 L CA 1.554 56.196 54.840 -0.330 0.000 0.747 122 L CB -0.562 41.342 42.059 -0.260 0.000 0.896 122 L HN 0.315 nan 8.230 nan 0.000 0.432 123 S N -0.048 115.485 115.700 -0.279 0.000 2.382 123 S HA -0.147 4.324 4.470 0.000 0.000 0.228 123 S C 2.209 176.700 174.600 -0.181 0.000 1.027 123 S CA 1.126 59.208 58.200 -0.196 0.000 0.991 123 S CB -0.301 62.817 63.200 -0.137 0.000 0.823 123 S HN 0.493 nan 8.310 nan 0.000 0.469 124 A N 1.102 123.769 122.820 -0.255 0.000 1.978 124 A HA 0.019 4.339 4.320 0.000 0.000 0.220 124 A C 1.821 179.337 177.584 -0.113 0.000 1.170 124 A CA 1.072 53.021 52.037 -0.147 0.000 0.636 124 A CB -0.533 18.352 19.000 -0.192 0.000 0.810 124 A HN 0.491 nan 8.150 nan 0.000 0.448 125 L N -1.049 120.060 121.223 -0.189 0.000 2.612 125 L HA 0.203 4.543 4.340 0.000 0.000 0.230 125 L C 1.480 178.242 176.870 -0.181 0.000 1.140 125 L CA 0.381 55.119 54.840 -0.169 0.000 0.896 125 L CB -0.280 41.651 42.059 -0.212 0.000 1.065 125 L HN 0.561 nan 8.230 nan 0.000 0.447 126 G N 1.125 109.827 108.800 -0.164 0.000 2.221 126 G HA2 -0.278 3.682 3.960 0.000 0.000 0.265 126 G HA3 -0.278 3.682 3.960 0.000 0.000 0.265 126 G C -0.041 174.740 174.900 -0.197 0.000 1.041 126 G CA -0.044 44.971 45.100 -0.142 0.000 0.807 126 G HN 0.277 nan 8.290 nan 0.000 0.502 127 L N 1.313 122.364 121.223 -0.287 0.000 2.287 127 L HA 0.520 4.860 4.340 0.000 0.000 0.287 127 L C -1.621 175.123 176.870 -0.210 0.000 1.022 127 L CA -2.225 52.361 54.840 -0.423 0.000 0.814 127 L CB 1.975 43.504 42.059 -0.884 0.000 1.217 127 L HN 0.001 nan 8.230 nan 0.000 0.420 128 P HA 0.247 nan 4.420 nan 0.000 0.284 128 P C 0.065 177.426 177.300 0.102 0.000 1.258 128 P CA -0.522 62.600 63.100 0.037 0.000 0.824 128 P CB 2.118 33.873 31.700 0.091 0.000 1.038 129 L N 0.388 121.620 121.223 0.014 0.000 2.590 129 L HA 0.154 4.494 4.340 0.000 0.000 0.227 129 L C 1.077 178.017 176.870 0.116 0.000 1.099 129 L CA 0.635 55.470 54.840 -0.009 0.000 0.872 129 L CB 0.043 41.895 42.059 -0.345 0.000 1.088 129 L HN 0.533 nan 8.230 nan 0.000 0.479 130 T N -3.459 111.185 114.554 0.149 0.000 2.903 130 T HA 0.502 4.852 4.350 0.000 0.000 0.299 130 T C -1.049 173.783 174.700 0.220 0.000 1.093 130 T CA -0.624 61.586 62.100 0.184 0.000 1.002 130 T CB 2.732 71.716 68.868 0.193 0.000 1.127 130 T HN 0.050 nan 8.240 nan 0.000 0.488 131 H N 1.092 120.202 119.070 0.067 0.000 3.140 131 H HA 0.246 4.802 4.556 0.000 0.000 0.336 131 H C -0.526 174.828 175.328 0.043 0.000 1.142 131 H CA -0.711 55.368 56.048 0.052 0.000 1.308 131 H CB 1.771 31.562 29.762 0.049 0.000 1.970 131 H HN 1.036 nan 8.280 nan 0.000 0.521 132 R N 1.936 122.183 120.500 -0.421 0.000 2.494 132 R HA 0.131 4.471 4.340 0.000 0.000 0.291 132 R C 0.848 177.099 176.300 -0.082 0.000 0.953 132 R CA 1.091 57.054 56.100 -0.228 0.000 1.098 132 R CB -0.244 29.895 30.300 -0.268 0.000 0.911 132 R HN 0.861 nan 8.270 nan 0.000 0.407 133 G N 2.383 111.177 108.800 -0.009 0.000 2.234 133 G HA2 -0.313 3.647 3.960 0.000 0.000 0.260 133 G HA3 -0.313 3.647 3.960 0.000 0.000 0.260 133 G C 0.518 175.459 174.900 0.067 0.000 0.987 133 G CA 0.444 45.563 45.100 0.032 0.000 0.625 133 G HN 0.564 nan 8.290 nan 0.000 0.532 134 L N -0.853 120.431 121.223 0.101 0.000 2.526 134 L HA 0.698 5.039 4.340 0.000 0.000 0.210 134 L C 1.108 178.036 176.870 0.096 0.000 1.048 134 L CA 0.888 55.791 54.840 0.105 0.000 0.852 134 L CB 0.320 42.463 42.059 0.141 0.000 1.128 134 L HN 0.729 nan 8.230 nan 0.000 0.482 135 A N 0.411 123.296 122.820 0.109 0.000 2.555 135 A HA 0.555 4.875 4.320 0.000 0.000 0.297 135 A C -0.207 177.442 177.584 0.108 0.000 1.060 135 A CA -0.596 51.508 52.037 0.113 0.000 0.710 135 A CB 1.017 20.096 19.000 0.133 0.000 1.282 135 A HN 0.319 nan 8.150 nan 0.000 0.399 136 R N 0.223 120.780 120.500 0.094 0.000 2.509 136 R HA 0.432 4.772 4.340 0.000 0.000 0.297 136 R C 0.202 176.551 176.300 0.083 0.000 0.951 136 R CA 0.650 56.796 56.100 0.077 0.000 1.103 136 R CB 0.450 30.775 30.300 0.043 0.000 1.283 136 R HN 0.977 nan 8.270 nan 0.000 0.534 137 S N 0.347 116.111 115.700 0.108 0.000 2.570 137 S HA 0.720 5.190 4.470 0.000 0.000 0.270 137 S C -0.844 173.863 174.600 0.178 0.000 1.149 137 S CA -0.999 57.240 58.200 0.066 0.000 0.837 137 S CB 1.577 64.777 63.200 -0.001 0.000 1.124 137 S HN 0.305 nan 8.310 nan 0.000 0.465 138 F N -0.744 119.244 119.950 0.063 0.000 2.613 138 F HA 1.000 5.527 4.527 0.000 0.000 0.310 138 F C -0.709 175.136 175.800 0.075 0.000 1.085 138 F CA -1.015 57.031 58.000 0.076 0.000 0.945 138 F CB 1.169 40.211 39.000 0.070 0.000 1.298 138 F HN 0.982 nan 8.300 nan 0.000 0.455 139 A N 1.655 124.662 122.820 0.311 0.000 2.454 139 A HA 0.879 5.199 4.320 0.000 0.000 0.302 139 A C -1.849 175.919 177.584 0.306 0.000 1.079 139 A CA -0.931 51.229 52.037 0.205 0.000 0.731 139 A CB 1.836 20.916 19.000 0.134 0.000 1.299 139 A HN 0.929 nan 8.150 nan 0.000 0.413 140 V N 0.392 120.472 119.914 0.278 0.000 2.656 140 V HA 0.863 4.983 4.120 0.000 0.000 0.307 140 V C 0.282 176.564 176.094 0.314 0.000 1.051 140 V CA 0.179 62.657 62.300 0.297 0.000 0.893 140 V CB 1.232 33.271 31.823 0.360 0.000 0.999 140 V HN 1.653 nan 8.190 nan 0.000 0.426 141 A N 2.845 125.790 122.820 0.209 0.000 2.568 141 A HA 0.993 5.313 4.320 0.000 0.000 0.291 141 A C -0.287 177.221 177.584 -0.127 0.000 1.159 141 A CA -0.019 52.096 52.037 0.130 0.000 0.679 141 A CB 2.035 21.104 19.000 0.116 0.000 1.285 141 A HN 0.993 nan 8.150 nan 0.000 0.428 142 T N -2.947 111.453 114.554 -0.256 0.000 2.905 142 T HA 0.640 4.990 4.350 0.000 0.000 0.283 142 T C 0.594 175.225 174.700 -0.116 0.000 1.031 142 T CA 0.090 62.022 62.100 -0.280 0.000 1.002 142 T CB 1.580 70.196 68.868 -0.419 0.000 1.200 142 T HN 1.660 nan 8.240 nan 0.000 0.560 143 G N -1.152 107.586 108.800 -0.104 0.000 3.805 143 G HA2 0.155 4.115 3.960 0.000 0.000 0.290 143 G HA3 0.155 4.115 3.960 0.000 0.000 0.290 143 G C 0.786 175.637 174.900 -0.082 0.000 1.077 143 G CA -0.245 44.809 45.100 -0.077 0.000 0.852 143 G HN 0.833 nan 8.290 nan 0.000 0.531 144 H N 0.707 119.733 119.070 -0.074 0.000 2.512 144 H HA 0.055 4.611 4.556 0.000 0.000 0.279 144 H C -0.105 175.207 175.328 -0.028 0.000 0.999 144 H CA 0.782 56.800 56.048 -0.051 0.000 1.283 144 H CB 0.796 30.523 29.762 -0.057 0.000 1.421 144 H HN 0.278 nan 8.280 nan 0.000 0.554 145 D N 0.532 120.993 120.400 0.102 0.000 2.634 145 D HA 0.138 4.778 4.640 0.000 0.000 0.318 145 D C -1.861 174.461 176.300 0.037 0.000 1.226 145 D CA -1.387 52.654 54.000 0.068 0.000 0.899 145 D CB 1.198 42.034 40.800 0.060 0.000 1.025 145 D HN 0.168 nan 8.370 nan 0.000 0.501 146 P HA -0.157 nan 4.420 nan 0.000 0.221 146 P C 1.274 178.583 177.300 0.015 0.000 1.141 146 P CA 0.825 63.931 63.100 0.011 0.000 0.794 146 P CB 0.401 32.101 31.700 -0.000 0.000 0.764 147 A N -2.010 120.822 122.820 0.019 0.000 2.072 147 A HA 0.060 4.380 4.320 0.000 0.000 0.216 147 A C 0.793 178.387 177.584 0.018 0.000 1.156 147 A CA 0.602 52.649 52.037 0.017 0.000 0.701 147 A CB -0.635 18.375 19.000 0.017 0.000 0.816 147 A HN 0.075 nan 8.150 nan 0.000 0.458 148 L N 0.400 121.636 121.223 0.023 0.000 2.357 148 L HA 0.434 4.775 4.340 0.000 0.000 0.273 148 L C -2.221 174.665 176.870 0.025 0.000 1.080 148 L CA -1.837 53.017 54.840 0.025 0.000 0.803 148 L CB 0.022 42.100 42.059 0.032 0.000 1.174 148 L HN -0.018 nan 8.230 nan 0.000 0.443 149 P HA 0.179 nan 4.420 nan 0.000 0.269 149 P C -0.667 176.651 177.300 0.031 0.000 1.209 149 P CA -0.230 62.883 63.100 0.021 0.000 0.776 149 P CB 0.429 32.137 31.700 0.013 0.000 0.876 150 L N 4.136 125.379 121.223 0.033 0.000 2.421 150 L HA 0.403 4.743 4.340 0.000 0.000 0.263 150 L C -1.601 175.295 176.870 0.043 0.000 1.122 150 L CA -1.936 52.934 54.840 0.050 0.000 0.804 150 L CB 0.521 42.620 42.059 0.067 0.000 1.150 150 L HN 0.342 nan 8.230 nan 0.000 0.457 151 P HA 0.177 nan 4.420 nan 0.000 0.277 151 P C -1.238 176.080 177.300 0.029 0.000 1.276 151 P CA -0.453 62.676 63.100 0.048 0.000 0.788 151 P CB 0.630 32.374 31.700 0.073 0.000 1.114 152 R N -0.109 120.395 120.500 0.006 0.000 2.439 152 R HA 0.748 5.088 4.340 0.000 0.000 0.310 152 R C -0.696 175.603 176.300 -0.002 0.000 0.955 152 R CA -0.487 55.593 56.100 -0.033 0.000 0.853 152 R CB 1.880 32.144 30.300 -0.060 0.000 1.171 152 R HN 0.652 nan 8.270 nan 0.000 0.449 153 A N 1.593 124.430 122.820 0.028 0.000 2.599 153 A HA 0.287 4.607 4.320 0.000 0.000 0.290 153 A C -0.463 177.202 177.584 0.135 0.000 1.101 153 A CA -0.759 51.321 52.037 0.073 0.000 0.674 153 A CB 1.271 20.335 19.000 0.108 0.000 1.277 153 A HN 0.587 nan 8.150 nan 0.000 0.419 154 D N 0.434 120.920 120.400 0.143 0.000 2.178 154 D HA 0.034 4.674 4.640 0.000 0.000 0.201 154 D C 0.285 176.762 176.300 0.295 0.000 0.980 154 D CA 2.035 56.149 54.000 0.190 0.000 0.842 154 D CB 0.092 40.974 40.800 0.138 0.000 0.948 154 D HN 0.474 nan 8.370 nan 0.000 0.472 155 T N 0.685 115.403 114.554 0.274 0.000 2.841 155 T HA 0.463 4.813 4.350 0.000 0.000 0.285 155 T C -0.702 174.157 174.700 0.265 0.000 0.991 155 T CA -0.667 61.566 62.100 0.221 0.000 0.966 155 T CB 2.214 71.188 68.868 0.176 0.000 0.962 155 T HN -0.148 nan 8.240 nan 0.000 0.438 156 L N 4.689 126.025 121.223 0.188 0.000 2.313 156 L HA 0.780 5.120 4.340 0.000 0.000 0.283 156 L C -1.148 175.772 176.870 0.085 0.000 1.013 156 L CA -0.548 54.411 54.840 0.198 0.000 0.816 156 L CB 1.397 43.637 42.059 0.302 0.000 1.236 156 L HN 0.449 nan 8.230 nan 0.000 0.419 157 V N 6.500 126.487 119.914 0.121 0.000 2.417 157 V HA 0.496 4.616 4.120 0.000 0.000 0.291 157 V C -0.199 175.934 176.094 0.066 0.000 1.024 157 V CA -0.531 61.809 62.300 0.068 0.000 0.861 157 V CB 1.524 33.389 31.823 0.069 0.000 0.985 157 V HN 0.611 nan 8.190 nan 0.000 0.436 158 L N 5.742 126.976 121.223 0.018 0.000 2.333 158 L HA 0.581 4.921 4.340 0.000 0.000 0.280 158 L C -0.643 176.203 176.870 -0.040 0.000 1.004 158 L CA -0.536 54.299 54.840 -0.007 0.000 0.820 158 L CB 1.935 43.986 42.059 -0.014 0.000 1.247 158 L HN 0.437 nan 8.230 nan 0.000 0.416 159 L N 4.770 125.948 121.223 -0.076 0.000 2.326 159 L HA 0.493 4.833 4.340 0.000 0.000 0.278 159 L C 0.381 177.187 176.870 -0.108 0.000 1.092 159 L CA -0.485 54.301 54.840 -0.091 0.000 0.810 159 L CB 1.144 43.127 42.059 -0.127 0.000 1.153 159 L HN 0.722 nan 8.230 nan 0.000 0.439 168 L N 1.649 122.868 121.223 -0.008 0.000 1.970 168 L HA 0.202 4.542 4.340 0.000 0.000 0.212 168 L C 2.584 179.458 176.870 0.006 0.000 1.071 168 L CA 3.042 57.879 54.840 -0.005 0.000 0.751 168 L CB -0.369 41.681 42.059 -0.016 0.000 0.889 168 L HN 0.217 nan 8.230 nan 0.000 0.432 169 K N -0.934 119.467 120.400 0.002 0.000 2.103 169 K HA -0.213 4.108 4.320 0.000 0.000 0.207 169 K C 1.864 178.476 176.600 0.020 0.000 1.048 169 K CA 1.604 57.896 56.287 0.009 0.000 0.930 169 K CB -0.046 32.455 32.500 0.003 0.000 0.716 169 K HN 0.437 nan 8.250 nan 0.000 0.444 170 E N 0.789 120.998 120.200 0.015 0.000 2.023 170 E HA -0.216 4.134 4.350 0.000 0.000 0.196 170 E C 2.111 178.726 176.600 0.026 0.000 1.003 170 E CA 1.272 57.682 56.400 0.017 0.000 0.809 170 E CB -0.476 29.230 29.700 0.010 0.000 0.755 170 E HN 0.170 nan 8.360 nan 0.000 0.449 171 R N 0.688 121.204 120.500 0.027 0.000 2.105 171 R HA 0.007 4.347 4.340 0.000 0.000 0.239 171 R C 2.540 178.878 176.300 0.062 0.000 1.135 171 R CA 0.700 56.821 56.100 0.035 0.000 0.967 171 R CB -0.820 29.498 30.300 0.030 0.000 0.861 171 R HN 0.230 nan 8.270 nan 0.000 0.442 172 L N -0.227 121.044 121.223 0.081 0.000 2.201 172 L HA -0.101 4.239 4.340 0.000 0.000 0.212 172 L C 1.913 178.886 176.870 0.172 0.000 1.105 172 L CA 0.799 55.732 54.840 0.155 0.000 0.775 172 L CB -0.372 41.757 42.059 0.116 0.000 0.913 172 L HN 0.172 nan 8.230 nan 0.000 0.440 173 L N -0.383 120.897 121.223 0.095 0.000 2.275 173 L HA -0.158 4.182 4.340 0.000 0.000 0.215 173 L C 2.008 178.903 176.870 0.041 0.000 1.119 173 L CA 0.936 55.820 54.840 0.073 0.000 0.790 173 L CB -0.352 41.732 42.059 0.043 0.000 0.919 173 L HN 0.311 nan 8.230 nan 0.000 0.443 174 E N -0.461 119.757 120.200 0.029 0.000 2.502 174 E HA -0.038 4.312 4.350 0.000 0.000 0.194 174 E C 1.539 178.105 176.600 -0.058 0.000 1.062 174 E CA 0.125 56.520 56.400 -0.008 0.000 0.867 174 E CB 0.333 30.032 29.700 -0.001 0.000 0.888 174 E HN 0.340 nan 8.360 nan 0.000 0.510 175 R N -0.826 119.627 120.500 -0.079 0.000 2.573 175 R HA 0.224 4.564 4.340 0.000 0.000 0.224 175 R C -0.193 175.714 176.300 -0.655 0.000 0.904 175 R CA 0.376 56.272 56.100 -0.340 0.000 0.995 175 R CB 0.834 30.942 30.300 -0.319 0.000 1.430 175 R HN -0.024 nan 8.270 nan 0.000 0.631 176 F N 2.044 121.993 119.950 -0.002 0.000 2.588 176 F HA 0.484 5.011 4.527 0.000 0.000 0.310 176 F C -2.127 173.669 175.800 -0.007 0.000 1.082 176 F CA -2.537 55.459 58.000 -0.005 0.000 0.929 176 F CB 2.015 41.010 39.000 -0.009 0.000 1.254 176 F HN -0.205 nan 8.300 nan 0.000 0.455 177 P HA 0.121 nan 4.420 nan 0.000 0.274 177 P C -2.256 175.097 177.300 0.087 0.000 1.237 177 P CA -1.327 61.829 63.100 0.093 0.000 0.793 177 P CB 0.791 32.531 31.700 0.066 0.000 0.977 178 P HA -0.150 nan 4.420 nan 0.000 0.221 178 P C 0.583 177.894 177.300 0.018 0.000 1.145 178 P CA 1.582 64.702 63.100 0.032 0.000 0.795 178 P CB 0.002 31.715 31.700 0.021 0.000 0.775 179 E N -0.901 119.311 120.200 0.020 0.000 2.478 179 E HA 0.049 4.399 4.350 0.000 0.000 0.194 179 E C 0.442 177.039 176.600 -0.005 0.000 1.045 179 E CA 0.105 56.508 56.400 0.006 0.000 0.868 179 E CB -1.054 28.650 29.700 0.008 0.000 0.885 179 E HN 0.093 nan 8.360 nan 0.000 0.505 180 T N 3.778 118.336 114.554 0.006 0.000 2.867 180 T HA 0.075 4.426 4.350 0.000 0.000 0.297 180 T C -2.343 172.299 174.700 -0.097 0.000 0.989 180 T CA -1.019 61.064 62.100 -0.028 0.000 1.159 180 T CB 0.395 69.263 68.868 0.001 0.000 0.928 180 T HN -0.055 nan 8.240 nan 0.000 0.538 181 P HA 0.242 nan 4.420 nan 0.000 0.265 181 P C -0.707 176.466 177.300 -0.212 0.000 1.193 181 P CA -0.139 62.868 63.100 -0.155 0.000 0.765 181 P CB 0.441 32.032 31.700 -0.180 0.000 0.823 182 L N 2.350 123.471 121.223 -0.170 0.000 2.422 182 L HA 0.809 5.149 4.340 0.000 0.000 0.264 182 L C -1.303 175.503 176.870 -0.106 0.000 0.984 182 L CA -0.705 54.035 54.840 -0.168 0.000 0.819 182 L CB 1.825 43.801 42.059 -0.138 0.000 1.330 182 L HN 0.359 nan 8.230 nan 0.000 0.410 183 A N 5.235 128.008 122.820 -0.079 0.000 2.365 183 A HA 0.818 5.138 4.320 0.000 0.000 0.318 183 A C -1.560 176.022 177.584 -0.005 0.000 1.091 183 A CA -0.545 51.496 52.037 0.005 0.000 0.763 183 A CB 1.459 20.546 19.000 0.145 0.000 1.248 183 A HN 0.663 nan 8.150 nan 0.000 0.442 184 L N 2.494 123.715 121.223 -0.003 0.000 2.343 184 L HA 0.486 4.826 4.340 0.000 0.000 0.278 184 L C -1.540 175.321 176.870 -0.015 0.000 0.996 184 L CA -0.535 54.295 54.840 -0.018 0.000 0.831 184 L CB 1.493 43.537 42.059 -0.024 0.000 1.232 184 L HN 0.551 nan 8.230 nan 0.000 0.413 185 L N 3.784 124.992 121.223 -0.026 0.000 2.342 185 L HA 0.759 5.099 4.340 0.000 0.000 0.276 185 L C 0.057 176.903 176.870 -0.041 0.000 0.997 185 L CA -0.148 54.672 54.840 -0.033 0.000 0.838 185 L CB 1.724 43.753 42.059 -0.051 0.000 1.224 185 L HN 0.583 nan 8.230 nan 0.000 0.416 186 A N 2.524 125.325 122.820 -0.033 0.000 2.340 186 A HA 0.801 5.121 4.320 0.000 0.000 0.331 186 A C 0.424 177.989 177.584 -0.031 0.000 1.140 186 A CA -0.712 51.297 52.037 -0.045 0.000 0.801 186 A CB 0.618 19.591 19.000 -0.045 0.000 1.234 186 A HN 0.772 nan 8.150 nan 0.000 0.469 187 R N -0.131 120.321 120.500 -0.080 0.000 3.405 187 R HA -0.141 4.199 4.340 0.000 0.000 0.258 187 R C -0.435 175.936 176.300 0.118 0.000 1.030 187 R CA 0.522 56.574 56.100 -0.080 0.000 0.691 187 R CB -2.226 28.057 30.300 -0.028 0.000 1.093 187 R HN 0.460 nan 8.270 nan 0.000 0.448 188 V N 0.347 120.333 119.914 0.120 0.000 2.599 188 V HA 0.202 4.322 4.120 0.000 0.000 0.300 188 V C 1.872 178.265 176.094 0.500 0.000 1.034 188 V CA 1.567 63.986 62.300 0.199 0.000 1.115 188 V CB 1.152 32.995 31.823 0.032 0.000 0.934 188 V HN 0.821 nan 8.190 nan 0.000 0.485 189 G N 3.511 112.583 108.800 0.454 0.000 2.179 189 G HA2 -0.239 3.721 3.960 0.000 0.000 0.260 189 G HA3 -0.239 3.721 3.960 0.000 0.000 0.260 189 G C -0.308 174.847 174.900 0.426 0.000 0.977 189 G CA 0.099 45.497 45.100 0.497 0.000 0.641 189 G HN 0.605 nan 8.290 nan 0.000 0.533 190 W N 0.270 121.676 121.300 0.178 0.000 2.736 190 W HA 0.661 5.321 4.660 0.000 0.000 0.355 190 W C -2.216 174.358 176.519 0.091 0.000 1.102 190 W CA -2.680 54.756 57.345 0.153 0.000 1.164 190 W CB 0.398 29.930 29.460 0.121 0.000 1.422 190 W HN -0.093 nan 8.180 nan 0.000 0.572 191 P HA 0.236 nan 4.420 nan 0.000 0.268 191 P C 0.535 177.940 177.300 0.175 0.000 1.204 191 P CA 1.211 64.415 63.100 0.174 0.000 0.768 191 P CB 0.570 32.340 31.700 0.116 0.000 0.842 192 G N 1.274 110.145 108.800 0.118 0.000 2.141 192 G HA2 -0.245 3.715 3.960 0.000 0.000 0.231 192 G HA3 -0.245 3.715 3.960 0.000 0.000 0.231 192 G C 0.149 175.098 174.900 0.082 0.000 0.984 192 G CA -0.193 44.959 45.100 0.087 0.000 0.660 192 G HN 0.665 nan 8.290 nan 0.000 0.525 193 E N 0.458 120.723 120.200 0.108 0.000 2.465 193 E HA 0.481 4.831 4.350 0.000 0.000 0.260 193 E C 0.314 176.945 176.600 0.051 0.000 0.980 193 E CA 0.418 56.873 56.400 0.093 0.000 0.927 193 E CB 0.387 30.158 29.700 0.118 0.000 0.934 193 E HN 1.121 nan 8.360 nan 0.000 0.459 194 A N 4.160 126.997 122.820 0.029 0.000 2.427 194 A HA 0.533 4.853 4.320 0.000 0.000 0.298 194 A C -1.373 176.213 177.584 0.003 0.000 1.036 194 A CA -0.696 51.350 52.037 0.014 0.000 0.701 194 A CB 1.813 20.818 19.000 0.008 0.000 1.250 194 A HN 0.391 nan 8.150 nan 0.000 0.412 195 V N 2.721 122.636 119.914 0.003 0.000 2.588 195 V HA 0.609 4.729 4.120 0.000 0.000 0.304 195 V C -0.233 175.863 176.094 0.004 0.000 1.042 195 V CA -0.581 61.718 62.300 -0.002 0.000 0.877 195 V CB 1.856 33.674 31.823 -0.009 0.000 0.996 195 V HN 0.930 nan 8.190 nan 0.000 0.425 196 R N 4.737 125.240 120.500 0.004 0.000 2.513 196 R HA 0.730 5.070 4.340 0.000 0.000 0.301 196 R C -1.536 174.769 176.300 0.009 0.000 0.968 196 R CA -0.705 55.397 56.100 0.004 0.000 0.872 196 R CB 2.272 32.569 30.300 -0.005 0.000 1.177 196 R HN 0.555 nan 8.270 nan 0.000 0.444 197 L N 1.748 122.978 121.223 0.012 0.000 2.329 197 L HA 0.789 5.129 4.340 0.000 0.000 0.279 197 L C 0.621 177.485 176.870 -0.011 0.000 1.014 197 L CA -0.504 54.342 54.840 0.010 0.000 0.814 197 L CB 1.960 44.037 42.059 0.031 0.000 1.257 197 L HN 0.908 nan 8.230 nan 0.000 0.424 198 G N 2.400 111.182 108.800 -0.030 0.000 2.619 198 G HA2 0.484 4.444 3.960 0.000 0.000 0.146 198 G HA3 0.484 4.444 3.960 0.000 0.000 0.146 198 G C -1.366 173.503 174.900 -0.052 0.000 1.192 198 G CA -0.616 44.464 45.100 -0.034 0.000 1.063 198 G HN 0.443 nan 8.290 nan 0.000 0.538 199 R N -1.115 119.357 120.500 -0.047 0.000 2.836 199 R HA 0.547 4.887 4.340 0.000 0.000 0.269 199 R C 1.059 177.330 176.300 -0.049 0.000 1.010 199 R CA -0.798 55.269 56.100 -0.054 0.000 0.930 199 R CB 2.082 32.360 30.300 -0.036 0.000 1.218 199 R HN 0.199 nan 8.270 nan 0.000 0.473 200 V N 1.631 121.515 119.914 -0.050 0.000 2.324 200 V HA -0.314 3.806 4.120 0.000 0.000 0.250 200 V C 2.282 178.367 176.094 -0.016 0.000 1.060 200 V CA 2.461 64.740 62.300 -0.034 0.000 1.042 200 V CB -0.771 31.046 31.823 -0.009 0.000 0.650 200 V HN 0.887 nan 8.190 nan 0.000 0.450 201 E N 0.125 120.320 120.200 -0.009 0.000 2.209 201 E HA -0.284 4.067 4.350 0.000 0.000 0.196 201 E C 1.424 178.019 176.600 -0.009 0.000 0.993 201 E CA 1.612 58.009 56.400 -0.005 0.000 0.819 201 E CB -0.464 29.234 29.700 -0.002 0.000 0.745 201 E HN 0.576 nan 8.360 nan 0.000 0.477 202 D N 1.100 121.491 120.400 -0.015 0.000 2.309 202 D HA -0.012 4.628 4.640 0.000 0.000 0.212 202 D C 0.882 177.173 176.300 -0.015 0.000 0.968 202 D CA 0.550 54.541 54.000 -0.015 0.000 0.882 202 D CB -0.062 40.726 40.800 -0.019 0.000 0.918 202 D HN 0.269 nan 8.370 nan 0.000 0.503 203 L N 0.714 121.928 121.223 -0.016 0.000 2.464 203 L HA 0.085 4.426 4.340 0.000 0.000 0.264 203 L C -1.197 175.666 176.870 -0.012 0.000 1.199 203 L CA -1.283 53.547 54.840 -0.016 0.000 0.818 203 L CB 0.285 42.334 42.059 -0.017 0.000 1.102 203 L HN -0.232 nan 8.230 nan 0.000 0.473 204 P HA 0.020 nan 4.420 nan 0.000 0.240 204 P C 1.411 178.701 177.300 -0.016 0.000 1.190 204 P CA 0.411 63.501 63.100 -0.016 0.000 0.781 204 P CB 0.320 32.011 31.700 -0.015 0.000 0.931 205 G N 1.446 110.238 108.800 -0.013 0.000 2.574 205 G HA2 -0.320 3.640 3.960 0.000 0.000 0.220 205 G HA3 -0.320 3.640 3.960 0.000 0.000 0.220 205 G C 1.409 176.300 174.900 -0.014 0.000 1.173 205 G CA 0.979 46.071 45.100 -0.013 0.000 0.772 205 G HN 0.270 nan 8.290 nan 0.000 0.585 206 L N 1.640 122.853 121.223 -0.015 0.000 2.197 206 L HA 0.019 4.359 4.340 0.000 0.000 0.215 206 L C 2.484 179.343 176.870 -0.018 0.000 1.095 206 L CA 2.315 57.145 54.840 -0.017 0.000 0.764 206 L CB -0.702 41.345 42.059 -0.020 0.000 0.897 206 L HN 0.212 nan 8.230 nan 0.000 0.436 207 G N -1.656 107.132 108.800 -0.021 0.000 2.610 207 G HA2 -0.128 3.832 3.960 0.000 0.000 0.215 207 G HA3 -0.128 3.832 3.960 0.000 0.000 0.215 207 G C 0.122 175.009 174.900 -0.022 0.000 1.243 207 G CA 0.124 45.210 45.100 -0.024 0.000 0.847 207 G HN 0.426 nan 8.290 nan 0.000 0.560 208 E N 0.827 121.014 120.200 -0.021 0.000 3.557 208 E HA 0.095 4.445 4.350 0.000 0.000 0.264 208 E C 1.207 177.797 176.600 -0.017 0.000 0.847 208 E CA 0.791 57.179 56.400 -0.020 0.000 0.966 208 E CB -0.591 29.099 29.700 -0.017 0.000 0.905 208 E HN 0.715 nan 8.360 nan 0.000 0.567 209 G N 3.480 112.269 108.800 -0.018 0.000 2.253 209 G HA2 -0.243 3.717 3.960 0.000 0.000 0.209 209 G HA3 -0.243 3.717 3.960 0.000 0.000 0.209 209 G C 0.209 175.099 174.900 -0.016 0.000 0.997 209 G CA -0.079 45.012 45.100 -0.015 0.000 0.640 209 G HN 0.525 nan 8.290 nan 0.000 0.496 210 L N 2.337 123.548 121.223 -0.020 0.000 2.416 210 L HA 0.359 4.700 4.340 0.000 0.000 0.272 210 L C -0.858 175.994 176.870 -0.029 0.000 1.161 210 L CA -1.394 53.432 54.840 -0.023 0.000 0.845 210 L CB 0.739 42.782 42.059 -0.027 0.000 1.119 210 L HN 0.058 nan 8.230 nan 0.000 0.464 211 P HA 0.143 nan 4.420 nan 0.000 0.280 211 P C -1.168 176.097 177.300 -0.058 0.000 1.278 211 P CA -0.288 62.789 63.100 -0.038 0.000 0.787 211 P CB 0.574 32.255 31.700 -0.031 0.000 1.163 212 S N -0.555 115.099 115.700 -0.077 0.000 2.564 212 S HA 0.542 5.012 4.470 0.000 0.000 0.274 212 S C -2.615 171.892 174.600 -0.156 0.000 1.124 212 S CA -0.817 57.323 58.200 -0.100 0.000 0.869 212 S CB 1.479 64.629 63.200 -0.083 0.000 1.105 212 S HN 0.399 nan 8.310 nan 0.000 0.472 213 P HA 0.714 nan 4.420 nan 0.000 0.276 213 P C -1.267 175.959 177.300 -0.123 0.000 1.261 213 P CA -0.476 62.541 63.100 -0.138 0.000 0.800 213 P CB 0.853 32.469 31.700 -0.140 0.000 1.066 214 A N 0.641 123.406 122.820 -0.093 0.000 2.527 214 A HA 0.737 5.057 4.320 0.000 0.000 0.293 214 A C -1.061 176.483 177.584 -0.065 0.000 1.117 214 A CA -0.816 51.176 52.037 -0.076 0.000 0.723 214 A CB 1.118 20.080 19.000 -0.064 0.000 1.313 214 A HN 0.465 nan 8.150 nan 0.000 0.411 215 L N 0.509 121.698 121.223 -0.057 0.000 2.333 215 L HA 0.720 5.060 4.340 0.000 0.000 0.269 215 L C -0.774 176.071 176.870 -0.042 0.000 1.010 215 L CA -0.712 54.099 54.840 -0.049 0.000 0.818 215 L CB 1.924 43.951 42.059 -0.053 0.000 1.306 215 L HN 0.714 nan 8.230 nan 0.000 0.430 216 L N 2.174 123.374 121.223 -0.038 0.000 2.385 216 L HA 0.755 5.095 4.340 0.000 0.000 0.273 216 L C -1.521 175.326 176.870 -0.039 0.000 0.990 216 L CA -0.549 54.267 54.840 -0.040 0.000 0.821 216 L CB 2.091 44.122 42.059 -0.046 0.000 1.279 216 L HN 0.320 nan 8.230 nan 0.000 0.412 217 V N 5.417 125.303 119.914 -0.047 0.000 2.525 217 V HA 0.552 4.672 4.120 0.000 0.000 0.299 217 V C -0.683 175.307 176.094 -0.174 0.000 1.034 217 V CA -0.624 61.637 62.300 -0.064 0.000 0.863 217 V CB 1.869 33.711 31.823 0.032 0.000 0.999 217 V HN 0.535 nan 8.190 nan 0.000 0.423 218 V N 4.058 123.804 119.914 -0.280 0.000 2.735 218 V HA 1.080 5.200 4.120 0.000 0.000 0.310 218 V C 0.042 175.745 176.094 -0.652 0.000 1.061 218 V CA 0.676 62.670 62.300 -0.509 0.000 0.913 218 V CB 1.724 33.142 31.823 -0.674 0.000 1.005 218 V HN 1.532 nan 8.190 nan 0.000 0.428 219 G N 4.495 112.955 108.800 -0.567 0.000 2.333 219 G HA2 0.023 3.983 3.960 0.000 0.000 0.330 219 G HA3 0.023 3.983 3.960 0.000 0.000 0.330 219 G C -0.218 174.581 174.900 -0.169 0.000 1.465 219 G CA -0.166 44.756 45.100 -0.297 0.000 0.996 219 G HN 0.825 nan 8.290 nan 0.000 0.655 220 K N -0.357 120.021 120.400 -0.037 0.000 2.218 220 K HA -0.088 4.232 4.320 0.000 0.000 0.205 220 K C 2.433 178.978 176.600 -0.092 0.000 1.046 220 K CA 1.549 57.811 56.287 -0.041 0.000 0.933 220 K CB -0.127 32.388 32.500 0.025 0.000 0.728 220 K HN 0.397 nan 8.250 nan 0.000 0.454 221 V N 1.003 120.858 119.914 -0.099 0.000 2.626 221 V HA -0.160 3.960 4.120 0.000 0.000 0.252 221 V C 1.795 177.664 176.094 -0.375 0.000 1.067 221 V CA 1.326 63.550 62.300 -0.126 0.000 1.081 221 V CB -0.029 31.777 31.823 -0.028 0.000 0.686 221 V HN 0.081 nan 8.190 nan 0.000 0.468 222 V N 0.936 120.497 119.914 -0.589 0.000 3.078 222 V HA -0.090 4.030 4.120 0.000 0.000 0.265 222 V C 2.571 178.307 176.094 -0.597 0.000 1.122 222 V CA 1.566 63.206 62.300 -1.101 0.000 1.141 222 V CB -1.223 30.142 31.823 -0.763 0.000 0.735 222 V HN 0.654 nan 8.190 nan 0.000 0.498 223 G N -0.248 108.366 108.800 -0.309 0.000 2.509 223 G HA2 -0.134 3.826 3.960 0.000 0.000 0.218 223 G HA3 -0.134 3.826 3.960 0.000 0.000 0.218 223 G C 1.370 176.214 174.900 -0.094 0.000 1.124 223 G CA 0.387 45.393 45.100 -0.157 0.000 0.776 223 G HN 0.537 nan 8.290 nan 0.000 0.547 224 L N -0.818 120.351 121.223 -0.090 0.000 2.529 224 L HA 0.189 4.529 4.340 0.000 0.000 0.223 224 L C 2.061 179.027 176.870 0.161 0.000 1.113 224 L CA -0.213 54.628 54.840 0.002 0.000 0.861 224 L CB -0.144 41.875 42.059 -0.066 0.000 1.012 224 L HN 0.051 nan 8.230 nan 0.000 0.461 225 Y N 0.913 121.165 120.300 -0.080 0.000 2.256 225 Y HA -0.127 4.423 4.550 0.000 0.000 0.288 225 Y C 2.492 178.362 175.900 -0.051 0.000 1.155 225 Y CA 0.779 58.838 58.100 -0.069 0.000 1.203 225 Y CB -1.346 37.073 38.460 -0.069 0.000 0.980 225 Y HN 0.132 nan 8.280 nan 0.000 0.530 226 G N -0.452 108.418 108.800 0.117 0.000 2.418 226 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 226 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 226 G C 1.617 176.538 174.900 0.035 0.000 1.158 226 G CA 0.937 46.071 45.100 0.057 0.000 0.771 226 G HN 0.484 nan 8.290 nan 0.000 0.545 227 E N -0.392 119.826 120.200 0.030 0.000 2.285 227 E HA 0.109 4.460 4.350 0.000 0.000 0.194 227 E C 2.222 178.824 176.600 0.003 0.000 0.997 227 E CA 0.134 56.544 56.400 0.015 0.000 0.845 227 E CB -0.065 29.640 29.700 0.008 0.000 0.782 227 E HN 0.457 nan 8.360 nan 0.000 0.491 228 L N 0.194 121.415 121.223 -0.005 0.000 2.463 228 L HA 0.035 4.375 4.340 0.000 0.000 0.219 228 L C 2.169 178.991 176.870 -0.080 0.000 1.088 228 L CA -0.189 54.624 54.840 -0.045 0.000 0.849 228 L CB -0.025 41.994 42.059 -0.066 0.000 1.012 228 L HN 0.210 nan 8.230 nan 0.000 0.468 229 L N 0.989 122.168 121.223 -0.073 0.000 2.013 229 L HA -0.027 4.313 4.340 0.000 0.000 0.212 229 L C -1.068 175.766 176.870 -0.061 0.000 1.073 229 L CA 1.488 56.274 54.840 -0.090 0.000 0.753 229 L CB -1.400 40.629 42.059 -0.050 0.000 0.890 229 L HN 0.075 nan 8.230 nan 0.000 0.432 230 P HA 0.193 nan 4.420 nan 0.000 0.266 230 P C -0.690 176.553 177.300 -0.096 0.000 1.186 230 P CA 0.790 63.885 63.100 -0.008 0.000 0.767 230 P CB 0.193 31.932 31.700 0.064 0.000 0.820 231 K N 1.251 121.541 120.400 -0.185 0.000 2.211 231 K HA 0.375 4.695 4.320 0.000 0.000 0.237 231 K C -0.296 176.005 176.600 -0.499 0.000 1.002 231 K CA -0.687 55.454 56.287 -0.244 0.000 0.885 231 K CB 0.279 32.685 32.500 -0.156 0.000 1.136 231 K HN 0.587 nan 8.250 nan 0.000 0.448 232 D N -0.110 120.101 120.400 -0.314 0.000 2.450 232 D HA 0.070 4.711 4.640 0.000 0.000 0.247 232 D C 0.386 176.484 176.300 -0.338 0.000 1.162 232 D CA 0.532 54.357 54.000 -0.292 0.000 0.879 232 D CB 0.359 41.089 40.800 -0.117 0.000 1.163 232 D HN 0.584 nan 8.370 nan 0.000 0.472 233 H N 2.525 121.596 119.070 0.002 0.000 2.548 233 H HA 0.246 4.802 4.556 0.000 0.000 0.265 233 H C 1.771 177.100 175.328 0.002 0.000 0.969 233 H CA 0.482 56.531 56.048 0.003 0.000 1.155 233 H CB 0.524 30.287 29.762 0.002 0.000 1.394 233 H HN 0.643 nan 8.280 nan 0.000 0.570 234 G N 0.405 109.246 108.800 0.069 0.000 2.168 234 G HA2 -0.300 3.660 3.960 0.000 0.000 0.263 234 G HA3 -0.300 3.660 3.960 0.000 0.000 0.263 234 G C 0.192 175.123 174.900 0.053 0.000 0.977 234 G CA 0.529 45.656 45.100 0.045 0.000 0.659 234 G HN 0.283 nan 8.290 nan 0.000 0.533 235 L N 0.000 121.269 121.223 0.077 0.000 2.949 235 L HA 0.000 4.340 4.340 0.000 0.000 0.249 235 L CA 0.000 54.871 54.840 0.051 0.000 0.813 235 L CB 0.000 42.087 42.059 0.046 0.000 0.961 235 L HN 0.000 nan 8.230 nan 0.000 0.502