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 1zzb_1_B DATA FIRST_RESID 6 DATA SEQUENCE TASTGFAELL KDRREQVKMD HAALASLLGE TPETVAAWEN GEGGELTLTQ DATA SEQUENCE LGRIAHVLGT SIGALTPPAG NDLDDGVIIQ MPDERPILKG VRDNVDYYVY DATA SEQUENCE NCLVRTKRAP SLVPLVVDVL TDNPDDAKFN SGHAGNEFLF VLEGEIHMKW DATA SEQUENCE GDKENPKEAL LPTGASMFVE EHVPHAFTAA KGTGSAKLIA VNF 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.724 174.700 0.040 0.000 1.109 6 T CA 0.000 62.119 62.100 0.031 0.000 1.349 6 T CB 0.000 68.883 68.868 0.025 0.000 0.612 7 A N 2.501 125.339 122.820 0.029 0.000 1.898 7 A HA 0.065 4.385 4.320 0.000 0.000 0.216 7 A C 2.498 180.119 177.584 0.063 0.000 1.181 7 A CA 2.279 54.334 52.037 0.030 0.000 0.620 7 A CB -0.923 18.074 19.000 -0.005 0.000 0.819 7 A HN 0.874 nan 8.150 nan 0.000 0.442 8 S N -1.270 114.461 115.700 0.052 0.000 2.406 8 S HA -0.108 4.362 4.470 0.000 0.000 0.228 8 S C 1.826 176.518 174.600 0.152 0.000 1.020 8 S CA 1.729 59.985 58.200 0.094 0.000 0.965 8 S CB -0.967 62.265 63.200 0.054 0.000 0.798 8 S HN 0.443 nan 8.310 nan 0.000 0.488 9 T N 1.869 116.482 114.554 0.098 0.000 2.777 9 T HA 0.099 4.449 4.350 0.000 0.000 0.266 9 T C 2.026 176.774 174.700 0.081 0.000 1.040 9 T CA 1.327 63.477 62.100 0.083 0.000 1.141 9 T CB -1.044 67.856 68.868 0.054 0.000 0.868 9 T HN 0.622 nan 8.240 nan 0.000 0.444 10 G N 0.682 109.532 108.800 0.084 0.000 2.421 10 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 10 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 10 G C 1.375 176.330 174.900 0.092 0.000 1.171 10 G CA 0.501 45.644 45.100 0.073 0.000 0.775 10 G HN 0.510 nan 8.290 nan 0.000 0.543 11 F N 2.373 122.316 119.950 -0.011 0.000 2.171 11 F HA 0.045 4.572 4.527 0.000 0.000 0.300 11 F C 2.771 178.574 175.800 0.004 0.000 1.090 11 F CA 1.388 59.376 58.000 -0.022 0.000 1.293 11 F CB -0.084 38.881 39.000 -0.058 0.000 1.013 11 F HN 0.236 nan 8.300 nan 0.000 0.486 12 A N 0.527 123.349 122.820 0.003 0.000 1.883 12 A HA -0.207 4.113 4.320 0.000 0.000 0.217 12 A C 2.136 179.652 177.584 -0.114 0.000 1.186 12 A CA 2.616 54.619 52.037 -0.057 0.000 0.624 12 A CB -1.661 17.380 19.000 0.069 0.000 0.822 12 A HN 0.515 nan 8.150 nan 0.000 0.444 13 E N -0.210 119.955 120.200 -0.060 0.000 2.046 13 E HA -0.005 4.345 4.350 0.000 0.000 0.190 13 E C 1.975 178.526 176.600 -0.082 0.000 0.982 13 E CA 1.226 57.597 56.400 -0.048 0.000 0.800 13 E CB -0.848 28.844 29.700 -0.015 0.000 0.756 13 E HN 0.607 nan 8.360 nan 0.000 0.449 14 L N -0.571 120.589 121.223 -0.105 0.000 2.141 14 L HA -0.053 4.287 4.340 0.000 0.000 0.209 14 L C 2.790 179.551 176.870 -0.182 0.000 1.094 14 L CA 1.021 55.796 54.840 -0.107 0.000 0.763 14 L CB -0.230 41.791 42.059 -0.064 0.000 0.908 14 L HN 0.373 nan 8.230 nan 0.000 0.437 15 L N 0.391 121.396 121.223 -0.364 0.000 1.994 15 L HA -0.227 4.113 4.340 0.000 0.000 0.208 15 L C 2.575 179.343 176.870 -0.170 0.000 1.071 15 L CA 1.877 56.472 54.840 -0.408 0.000 0.745 15 L CB -0.614 40.989 42.059 -0.760 0.000 0.892 15 L HN 0.123 nan 8.230 nan 0.000 0.431 16 K N -0.651 119.675 120.400 -0.124 0.000 2.020 16 K HA -0.240 4.080 4.320 0.000 0.000 0.212 16 K C 1.794 178.380 176.600 -0.023 0.000 1.050 16 K CA 2.108 58.376 56.287 -0.032 0.000 0.929 16 K CB -0.273 32.221 32.500 -0.009 0.000 0.714 16 K HN 0.407 nan 8.250 nan 0.000 0.443 17 D N 0.047 120.424 120.400 -0.038 0.000 2.092 17 D HA -0.188 4.452 4.640 0.000 0.000 0.193 17 D C 2.051 178.338 176.300 -0.020 0.000 0.994 17 D CA 1.179 55.164 54.000 -0.024 0.000 0.828 17 D CB -0.312 40.473 40.800 -0.026 0.000 0.963 17 D HN 0.141 nan 8.370 nan 0.000 0.450 18 R N 1.221 121.701 120.500 -0.032 0.000 2.091 18 R HA -0.077 4.263 4.340 0.000 0.000 0.238 18 R C 2.128 178.425 176.300 -0.006 0.000 1.136 18 R CA 1.563 57.651 56.100 -0.020 0.000 0.959 18 R CB -0.478 29.806 30.300 -0.026 0.000 0.856 18 R HN 0.119 nan 8.270 nan 0.000 0.437 19 R N 0.344 120.844 120.500 -0.001 0.000 2.091 19 R HA -0.132 4.209 4.340 0.000 0.000 0.238 19 R C 1.866 178.177 176.300 0.019 0.000 1.136 19 R CA 2.011 58.124 56.100 0.022 0.000 0.959 19 R CB -0.176 30.152 30.300 0.047 0.000 0.856 19 R HN 0.414 nan 8.270 nan 0.000 0.437 20 E N 0.369 120.576 120.200 0.012 0.000 2.072 20 E HA -0.233 4.117 4.350 0.000 0.000 0.191 20 E C 2.056 178.658 176.600 0.002 0.000 0.985 20 E CA 1.571 57.975 56.400 0.007 0.000 0.801 20 E CB -0.012 29.690 29.700 0.002 0.000 0.750 20 E HN 0.622 nan 8.360 nan 0.000 0.452 21 Q N 0.521 120.321 119.800 -0.000 0.000 2.364 21 Q HA -0.073 4.267 4.340 0.000 0.000 0.207 21 Q C 1.908 177.907 176.000 -0.000 0.000 0.970 21 Q CA 1.368 57.171 55.803 -0.001 0.000 0.888 21 Q CB -0.187 28.549 28.738 -0.003 0.000 0.951 21 Q HN 0.284 nan 8.270 nan 0.000 0.469 22 V N -3.027 116.889 119.914 0.002 0.000 3.596 22 V HA 0.206 4.326 4.120 0.000 0.000 0.289 22 V C -0.022 176.075 176.094 0.005 0.000 1.336 22 V CA -0.500 61.801 62.300 0.002 0.000 1.137 22 V CB -0.119 31.705 31.823 0.002 0.000 0.966 22 V HN 0.129 nan 8.190 nan 0.000 0.428 23 K N -1.035 119.368 120.400 0.005 0.000 3.209 23 K HA -0.203 4.117 4.320 0.000 0.000 0.289 23 K C -0.038 176.567 176.600 0.008 0.000 1.191 23 K CA 1.184 57.473 56.287 0.004 0.000 0.851 23 K CB -2.401 30.100 32.500 0.001 0.000 1.242 23 K HN 0.669 nan 8.250 nan 0.000 0.480 24 M N 1.281 120.892 119.600 0.017 0.000 2.342 24 M HA 0.182 4.662 4.480 0.000 0.000 0.332 24 M C 0.581 176.902 176.300 0.035 0.000 1.166 24 M CA -0.508 54.809 55.300 0.028 0.000 1.086 24 M CB 1.135 33.759 32.600 0.040 0.000 1.541 24 M HN 0.091 nan 8.290 nan 0.000 0.462 25 D N -1.000 119.421 120.400 0.035 0.000 2.326 25 D HA 0.233 4.873 4.640 0.000 0.000 0.248 25 D C 0.550 176.918 176.300 0.113 0.000 1.001 25 D CA -0.515 53.502 54.000 0.028 0.000 0.961 25 D CB 0.370 41.156 40.800 -0.022 0.000 1.183 25 D HN 0.649 nan 8.370 nan 0.000 0.502 26 H N 0.084 119.145 119.070 -0.015 0.000 2.330 26 H HA -0.259 4.297 4.556 0.000 0.000 0.290 26 H C 1.821 177.130 175.328 -0.031 0.000 1.111 26 H CA 1.691 57.722 56.048 -0.029 0.000 1.226 26 H CB 0.071 29.806 29.762 -0.045 0.000 1.355 26 H HN 0.588 nan 8.280 nan 0.000 0.485 27 A N 1.126 124.011 122.820 0.108 0.000 1.902 27 A HA -0.109 4.211 4.320 0.000 0.000 0.217 27 A C 2.624 180.229 177.584 0.036 0.000 1.181 27 A CA 1.355 53.419 52.037 0.046 0.000 0.623 27 A CB -0.862 18.154 19.000 0.026 0.000 0.818 27 A HN 0.488 nan 8.150 nan 0.000 0.443 28 A N -0.386 122.459 122.820 0.042 0.000 1.865 28 A HA -0.084 4.236 4.320 0.000 0.000 0.217 28 A C 2.162 179.773 177.584 0.045 0.000 1.191 28 A CA 1.865 53.923 52.037 0.036 0.000 0.623 28 A CB -0.730 18.290 19.000 0.034 0.000 0.826 28 A HN 0.668 nan 8.150 nan 0.000 0.444 29 L N -0.308 120.950 121.223 0.059 0.000 2.017 29 L HA -0.038 4.302 4.340 0.000 0.000 0.208 29 L C 2.754 179.663 176.870 0.064 0.000 1.073 29 L CA 2.242 57.126 54.840 0.073 0.000 0.745 29 L CB -0.950 41.165 42.059 0.094 0.000 0.894 29 L HN 0.372 nan 8.230 nan 0.000 0.432 30 A N -0.760 122.075 122.820 0.025 0.000 1.917 30 A HA -0.296 4.024 4.320 0.000 0.000 0.219 30 A C 2.506 180.099 177.584 0.015 0.000 1.182 30 A CA 2.681 54.710 52.037 -0.014 0.000 0.633 30 A CB -1.292 17.671 19.000 -0.062 0.000 0.819 30 A HN 0.695 nan 8.150 nan 0.000 0.448 31 S N 0.163 115.875 115.700 0.021 0.000 2.348 31 S HA -0.122 4.348 4.470 0.000 0.000 0.221 31 S C 1.872 176.497 174.600 0.041 0.000 1.033 31 S CA 1.503 59.718 58.200 0.025 0.000 1.010 31 S CB -0.952 62.261 63.200 0.022 0.000 0.891 31 S HN 0.442 nan 8.310 nan 0.000 0.442 32 L N 0.443 121.696 121.223 0.051 0.000 2.263 32 L HA -0.005 4.335 4.340 0.000 0.000 0.216 32 L C 2.162 179.082 176.870 0.083 0.000 1.111 32 L CA 1.059 55.938 54.840 0.064 0.000 0.773 32 L CB -0.480 41.619 42.059 0.067 0.000 0.906 32 L HN 0.361 nan 8.230 nan 0.000 0.439 33 L N -1.341 119.937 121.223 0.092 0.000 2.590 33 L HA 0.245 4.585 4.340 0.000 0.000 0.227 33 L C 1.312 178.239 176.870 0.095 0.000 1.099 33 L CA 0.397 55.309 54.840 0.121 0.000 0.872 33 L CB 0.140 42.314 42.059 0.192 0.000 1.088 33 L HN 0.359 nan 8.230 nan 0.000 0.479 34 G N 0.651 109.487 108.800 0.061 0.000 2.182 34 G HA2 -0.191 3.770 3.960 0.000 0.000 0.248 34 G HA3 -0.191 3.770 3.960 0.000 0.000 0.248 34 G C -0.009 174.909 174.900 0.031 0.000 1.042 34 G CA -0.024 45.102 45.100 0.043 0.000 0.775 34 G HN 0.306 nan 8.290 nan 0.000 0.501 35 E N -0.486 119.720 120.200 0.010 0.000 2.370 35 E HA 0.675 5.025 4.350 0.000 0.000 0.259 35 E C 0.474 177.029 176.600 -0.076 0.000 0.947 35 E CA 0.032 56.406 56.400 -0.043 0.000 0.809 35 E CB 1.326 30.964 29.700 -0.103 0.000 1.300 35 E HN 0.478 nan 8.360 nan 0.000 0.419 36 T N -2.029 112.453 114.554 -0.120 0.000 2.907 36 T HA 0.289 4.639 4.350 0.000 0.000 0.284 36 T C -1.781 172.827 174.700 -0.154 0.000 1.004 36 T CA -1.797 60.240 62.100 -0.105 0.000 1.063 36 T CB 1.598 70.411 68.868 -0.091 0.000 0.992 36 T HN 0.089 nan 8.240 nan 0.000 0.483 37 P HA -0.111 nan 4.420 nan 0.000 0.219 37 P C 0.871 178.083 177.300 -0.146 0.000 1.146 37 P CA 1.112 64.162 63.100 -0.082 0.000 0.808 37 P CB 0.254 31.965 31.700 0.020 0.000 0.779 38 E N -0.287 119.837 120.200 -0.127 0.000 2.051 38 E HA -0.110 4.240 4.350 0.000 0.000 0.192 38 E C 2.242 178.687 176.600 -0.258 0.000 0.991 38 E CA 1.665 57.984 56.400 -0.134 0.000 0.799 38 E CB -1.480 28.166 29.700 -0.089 0.000 0.748 38 E HN 0.194 nan 8.360 nan 0.000 0.449 39 T N 0.295 114.645 114.554 -0.339 0.000 2.720 39 T HA -0.145 4.205 4.350 0.000 0.000 0.268 39 T C 1.947 176.051 174.700 -0.994 0.000 1.037 39 T CA 1.258 63.023 62.100 -0.558 0.000 1.144 39 T CB -0.299 68.249 68.868 -0.534 0.000 0.864 39 T HN -0.032 nan 8.240 nan 0.000 0.444 40 V N 1.551 120.926 119.914 -0.897 0.000 2.343 40 V HA -0.166 3.954 4.120 0.000 0.000 0.247 40 V C 2.852 178.595 176.094 -0.586 0.000 1.051 40 V CA 1.660 63.457 62.300 -0.838 0.000 1.036 40 V CB -1.187 30.314 31.823 -0.537 0.000 0.654 40 V HN 0.528 nan 8.190 nan 0.000 0.451 41 A N 0.073 122.525 122.820 -0.613 0.000 1.908 41 A HA -0.180 4.140 4.320 0.000 0.000 0.218 41 A C 2.433 179.922 177.584 -0.158 0.000 1.181 41 A CA 2.246 54.038 52.037 -0.408 0.000 0.627 41 A CB -0.807 18.109 19.000 -0.139 0.000 0.818 41 A HN 0.588 nan 8.150 nan 0.000 0.445 42 A N -1.182 121.533 122.820 -0.174 0.000 1.902 42 A HA -0.148 4.172 4.320 0.000 0.000 0.217 42 A C 1.976 179.645 177.584 0.142 0.000 1.181 42 A CA 1.522 53.539 52.037 -0.034 0.000 0.623 42 A CB -0.807 18.155 19.000 -0.063 0.000 0.818 42 A HN 0.742 nan 8.150 nan 0.000 0.443 43 W N 0.418 121.729 121.300 0.019 0.000 2.358 43 W HA -0.084 4.576 4.660 0.000 0.000 0.303 43 W C 1.980 178.531 176.519 0.052 0.000 1.208 43 W CA 1.041 58.453 57.345 0.112 0.000 1.274 43 W CB -1.117 28.459 29.460 0.193 0.000 1.138 43 W HN 0.523 nan 8.180 nan 0.000 0.515 44 E N -0.581 119.732 120.200 0.188 0.000 2.516 44 E HA -0.099 4.251 4.350 0.000 0.000 0.199 44 E C 1.287 177.933 176.600 0.077 0.000 1.069 44 E CA 0.296 56.737 56.400 0.068 0.000 0.876 44 E CB -0.411 29.306 29.700 0.029 0.000 0.843 44 E HN 0.390 nan 8.360 nan 0.000 0.530 45 N N -0.216 118.546 118.700 0.103 0.000 2.214 45 N HA 0.019 4.760 4.740 0.000 0.000 0.214 45 N C 0.572 176.144 175.510 0.103 0.000 1.132 45 N CA 0.387 53.488 53.050 0.084 0.000 0.856 45 N CB 0.820 39.346 38.487 0.065 0.000 1.020 45 N HN 0.206 nan 8.380 nan 0.000 0.509 46 G N 1.441 110.326 108.800 0.143 0.000 2.159 46 G HA2 -0.246 3.715 3.960 0.000 0.000 0.256 46 G HA3 -0.246 3.715 3.960 0.000 0.000 0.256 46 G C 0.315 175.306 174.900 0.152 0.000 0.977 46 G CA 0.086 45.272 45.100 0.144 0.000 0.652 46 G HN 0.502 nan 8.290 nan 0.000 0.531 47 E N 0.006 120.322 120.200 0.194 0.000 2.419 47 E HA 0.336 4.686 4.350 0.000 0.000 0.190 47 E C 1.952 178.705 176.600 0.255 0.000 1.040 47 E CA 0.241 56.754 56.400 0.187 0.000 0.900 47 E CB 0.216 30.012 29.700 0.161 0.000 1.054 47 E HN 0.422 nan 8.360 nan 0.000 0.462 48 G N 0.269 109.214 108.800 0.243 0.000 3.233 48 G HA2 0.002 3.963 3.960 0.000 0.000 0.227 48 G HA3 0.002 3.963 3.960 0.000 0.000 0.227 48 G C 1.230 176.041 174.900 -0.147 0.000 1.175 48 G CA 0.155 45.275 45.100 0.032 0.000 0.781 48 G HN 0.323 nan 8.290 nan 0.000 0.542 49 G N 0.775 109.552 108.800 -0.038 0.000 2.462 49 G HA2 -0.137 3.823 3.960 0.000 0.000 0.220 49 G HA3 -0.137 3.823 3.960 0.000 0.000 0.220 49 G C 1.420 176.263 174.900 -0.096 0.000 1.121 49 G CA 0.538 45.595 45.100 -0.072 0.000 0.758 49 G HN 0.403 nan 8.290 nan 0.000 0.559 50 E N -0.190 119.968 120.200 -0.070 0.000 2.474 50 E HA 0.165 4.515 4.350 0.000 0.000 0.194 50 E C 0.968 177.506 176.600 -0.104 0.000 1.041 50 E CA -0.327 56.035 56.400 -0.063 0.000 0.874 50 E CB 0.141 29.834 29.700 -0.012 0.000 0.914 50 E HN 0.374 nan 8.360 nan 0.000 0.498 51 L N 2.377 123.484 121.223 -0.194 0.000 2.559 51 L HA -0.038 4.302 4.340 0.000 0.000 0.282 51 L C 1.174 177.913 176.870 -0.219 0.000 1.232 51 L CA 0.289 54.973 54.840 -0.259 0.000 0.885 51 L CB -0.058 41.679 42.059 -0.536 0.000 1.131 51 L HN 0.027 nan 8.230 nan 0.000 0.498 52 T N -0.089 114.370 114.554 -0.157 0.000 2.816 52 T HA 0.184 4.534 4.350 0.000 0.000 0.282 52 T C 0.943 175.560 174.700 -0.139 0.000 0.993 52 T CA -0.854 61.172 62.100 -0.122 0.000 0.994 52 T CB 1.185 70.008 68.868 -0.075 0.000 1.025 52 T HN 0.486 nan 8.240 nan 0.000 0.529 53 L N 1.251 122.411 121.223 -0.106 0.000 2.043 53 L HA -0.048 4.292 4.340 0.000 0.000 0.212 53 L C 2.534 179.355 176.870 -0.081 0.000 1.075 53 L CA 2.216 57.000 54.840 -0.095 0.000 0.752 53 L CB -1.627 40.393 42.059 -0.065 0.000 0.891 53 L HN 0.948 nan 8.230 nan 0.000 0.432 54 T N -0.683 113.831 114.554 -0.066 0.000 2.746 54 T HA -0.206 4.144 4.350 0.000 0.000 0.267 54 T C 1.824 176.492 174.700 -0.053 0.000 1.039 54 T CA 1.804 63.874 62.100 -0.049 0.000 1.142 54 T CB -0.169 68.677 68.868 -0.037 0.000 0.866 54 T HN 0.520 nan 8.240 nan 0.000 0.444 55 Q N 0.302 120.056 119.800 -0.076 0.000 2.079 55 Q HA 0.062 4.403 4.340 0.000 0.000 0.200 55 Q C 2.403 178.331 176.000 -0.121 0.000 0.974 55 Q CA 0.962 56.714 55.803 -0.085 0.000 0.840 55 Q CB -0.353 28.315 28.738 -0.116 0.000 0.898 55 Q HN 0.460 nan 8.270 nan 0.000 0.430 56 L N -0.063 121.058 121.223 -0.170 0.000 2.079 56 L HA -0.156 4.185 4.340 0.000 0.000 0.210 56 L C 2.366 179.206 176.870 -0.050 0.000 1.081 56 L CA 1.152 55.893 54.840 -0.165 0.000 0.752 56 L CB -0.764 41.175 42.059 -0.200 0.000 0.896 56 L HN 0.348 nan 8.230 nan 0.000 0.433 57 G N -0.237 108.543 108.800 -0.035 0.000 2.418 57 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 57 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 57 G C 1.701 176.633 174.900 0.053 0.000 1.158 57 G CA 0.717 45.823 45.100 0.009 0.000 0.771 57 G HN 0.191 nan 8.290 nan 0.000 0.545 58 R N 0.622 121.145 120.500 0.038 0.000 2.081 58 R HA 0.098 4.438 4.340 0.000 0.000 0.235 58 R C 2.496 178.873 176.300 0.127 0.000 1.131 58 R CA 1.113 57.263 56.100 0.083 0.000 0.960 58 R CB -0.682 29.652 30.300 0.058 0.000 0.856 58 R HN 0.436 nan 8.270 nan 0.000 0.436 59 I N 0.263 120.883 120.570 0.083 0.000 2.226 59 I HA -0.256 3.914 4.170 0.000 0.000 0.245 59 I C 2.310 178.491 176.117 0.107 0.000 1.100 59 I CA 1.407 62.770 61.300 0.105 0.000 1.374 59 I CB -0.480 37.559 38.000 0.065 0.000 1.057 59 I HN 0.310 nan 8.210 nan 0.000 0.413 60 A N 0.167 123.045 122.820 0.095 0.000 1.877 60 A HA -0.310 4.010 4.320 0.000 0.000 0.216 60 A C 2.191 179.821 177.584 0.078 0.000 1.186 60 A CA 2.175 54.261 52.037 0.083 0.000 0.620 60 A CB -1.039 18.005 19.000 0.073 0.000 0.822 60 A HN 0.538 nan 8.150 nan 0.000 0.443 61 H N -0.206 118.882 119.070 0.030 0.000 2.319 61 H HA -0.108 4.448 4.556 0.000 0.000 0.299 61 H C 1.751 177.099 175.328 0.034 0.000 1.092 61 H CA 2.248 58.313 56.048 0.028 0.000 1.302 61 H CB -0.273 29.503 29.762 0.023 0.000 1.373 61 H HN 0.120 nan 8.280 nan 0.000 0.497 62 V N 0.272 120.198 119.914 0.018 0.000 2.594 62 V HA -0.158 3.962 4.120 0.000 0.000 0.253 62 V C 1.743 177.813 176.094 -0.040 0.000 1.069 62 V CA 1.070 63.362 62.300 -0.013 0.000 1.082 62 V CB -0.410 31.470 31.823 0.095 0.000 0.680 62 V HN 0.359 nan 8.190 nan 0.000 0.469 63 L N 0.538 121.752 121.223 -0.016 0.000 2.611 63 L HA 0.374 4.714 4.340 0.000 0.000 0.229 63 L C 1.810 178.657 176.870 -0.038 0.000 1.137 63 L CA 1.008 55.842 54.840 -0.009 0.000 0.901 63 L CB -1.034 41.038 42.059 0.021 0.000 1.098 63 L HN 0.479 nan 8.230 nan 0.000 0.456 64 G N -0.081 108.663 108.800 -0.093 0.000 2.225 64 G HA2 -0.311 3.649 3.960 0.000 0.000 0.267 64 G HA3 -0.311 3.649 3.960 0.000 0.000 0.267 64 G C 0.554 175.429 174.900 -0.042 0.000 1.024 64 G CA 0.914 45.958 45.100 -0.094 0.000 0.784 64 G HN 0.439 nan 8.290 nan 0.000 0.507 65 T N -1.701 112.841 114.554 -0.019 0.000 2.618 65 T HA 0.763 5.113 4.350 0.000 0.000 0.286 65 T C 0.536 175.251 174.700 0.025 0.000 1.027 65 T CA 0.877 62.980 62.100 0.005 0.000 1.063 65 T CB 1.173 70.046 68.868 0.008 0.000 1.440 65 T HN 1.281 nan 8.240 nan 0.000 0.505 66 S N -0.195 115.523 115.700 0.029 0.000 2.722 66 S HA 0.533 5.003 4.470 0.000 0.000 0.292 66 S C 1.454 176.080 174.600 0.042 0.000 1.135 66 S CA -0.784 57.438 58.200 0.036 0.000 1.003 66 S CB 0.479 63.697 63.200 0.029 0.000 1.067 66 S HN 0.630 nan 8.310 nan 0.000 0.546 67 I N 0.989 121.583 120.570 0.039 0.000 2.394 67 I HA -0.013 4.158 4.170 0.000 0.000 0.251 67 I C 2.645 178.789 176.117 0.046 0.000 1.136 67 I CA 1.255 62.580 61.300 0.042 0.000 1.425 67 I CB -1.047 36.961 38.000 0.014 0.000 1.079 67 I HN 0.932 nan 8.210 nan 0.000 0.425 68 G N 0.847 109.667 108.800 0.033 0.000 2.440 68 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 68 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 68 G C 1.829 176.751 174.900 0.036 0.000 1.154 68 G CA 0.802 45.921 45.100 0.031 0.000 0.767 68 G HN 0.489 nan 8.290 nan 0.000 0.552 69 A N -0.296 122.544 122.820 0.034 0.000 2.125 69 A HA 0.200 4.520 4.320 0.000 0.000 0.219 69 A C 2.021 179.625 177.584 0.033 0.000 1.156 69 A CA 1.008 53.061 52.037 0.028 0.000 0.671 69 A CB -0.127 18.886 19.000 0.021 0.000 0.794 69 A HN 0.310 nan 8.150 nan 0.000 0.459 70 L N -0.245 121.016 121.223 0.062 0.000 2.640 70 L HA 0.147 4.487 4.340 0.000 0.000 0.230 70 L C 0.884 177.846 176.870 0.154 0.000 1.123 70 L CA 1.001 55.896 54.840 0.091 0.000 0.900 70 L CB 0.028 42.189 42.059 0.169 0.000 1.146 70 L HN 0.403 nan 8.230 nan 0.000 0.484 71 T N -2.244 112.376 114.554 0.111 0.000 2.885 71 T HA 0.621 4.971 4.350 0.000 0.000 0.285 71 T C -2.636 172.099 174.700 0.060 0.000 1.019 71 T CA -1.979 60.182 62.100 0.102 0.000 1.010 71 T CB 1.896 70.804 68.868 0.067 0.000 1.022 71 T HN -0.183 nan 8.240 nan 0.000 0.466 72 P HA 0.270 nan 4.420 nan 0.000 0.271 72 P C -2.203 175.113 177.300 0.026 0.000 1.233 72 P CA -0.938 62.183 63.100 0.036 0.000 0.789 72 P CB -0.579 31.143 31.700 0.036 0.000 0.951 73 P HA 0.101 nan 4.420 nan 0.000 0.274 73 P C 0.763 178.072 177.300 0.015 0.000 1.256 73 P CA -0.303 62.807 63.100 0.017 0.000 0.795 73 P CB 0.318 32.026 31.700 0.015 0.000 1.038 74 A N 0.671 123.498 122.820 0.012 0.000 1.958 74 A HA 0.142 4.462 4.320 0.000 0.000 0.221 74 A C 1.192 178.782 177.584 0.009 0.000 1.178 74 A CA 1.985 54.028 52.037 0.010 0.000 0.642 74 A CB -1.522 17.483 19.000 0.009 0.000 0.816 74 A HN 1.095 nan 8.150 nan 0.000 0.453 75 G N -1.997 106.809 108.800 0.009 0.000 2.479 75 G HA2 0.012 3.972 3.960 0.000 0.000 0.686 75 G HA3 0.012 3.972 3.960 0.000 0.000 0.686 75 G C -0.672 174.232 174.900 0.006 0.000 1.295 75 G CA -0.158 44.947 45.100 0.008 0.000 0.922 75 G HN 0.802 nan 8.290 nan 0.000 0.582 76 N N 0.100 118.803 118.700 0.005 0.000 2.443 76 N HA 0.537 5.277 4.740 0.000 0.000 0.269 76 N C -0.013 175.499 175.510 0.003 0.000 0.985 76 N CA -0.201 52.851 53.050 0.004 0.000 0.921 76 N CB 0.918 39.407 38.487 0.003 0.000 1.195 76 N HN 0.593 nan 8.380 nan 0.000 0.492 77 D N 3.626 124.027 120.400 0.002 0.000 2.462 77 D HA 0.121 4.761 4.640 0.000 0.000 0.221 77 D C -0.103 176.196 176.300 -0.000 0.000 1.173 77 D CA -0.128 53.873 54.000 0.001 0.000 0.831 77 D CB 0.125 40.925 40.800 0.001 0.000 1.001 77 D HN 0.292 nan 8.370 nan 0.000 0.499 78 L N 0.178 121.401 121.223 -0.001 0.000 2.360 78 L HA 0.396 4.736 4.340 0.000 0.000 0.271 78 L C -0.028 176.840 176.870 -0.003 0.000 1.057 78 L CA -0.982 53.856 54.840 -0.003 0.000 0.803 78 L CB 1.222 43.279 42.059 -0.004 0.000 1.207 78 L HN -0.181 nan 8.230 nan 0.000 0.445 79 D N 2.124 122.521 120.400 -0.004 0.000 2.467 79 D HA 0.093 4.733 4.640 0.000 0.000 0.220 79 D C -0.388 175.909 176.300 -0.006 0.000 1.103 79 D CA -0.148 53.850 54.000 -0.004 0.000 0.886 79 D CB 0.190 40.987 40.800 -0.004 0.000 1.025 79 D HN 0.459 nan 8.370 nan 0.000 0.514 80 D N 3.372 123.769 120.400 -0.005 0.000 2.716 80 D HA -0.157 4.483 4.640 0.000 0.000 0.239 80 D C 0.961 177.256 176.300 -0.008 0.000 1.125 80 D CA 1.254 55.251 54.000 -0.006 0.000 0.681 80 D CB -1.153 39.643 40.800 -0.006 0.000 1.070 80 D HN 0.876 nan 8.370 nan 0.000 0.432 81 G N -2.004 106.792 108.800 -0.007 0.000 2.148 81 G HA2 -0.254 3.706 3.960 0.000 0.000 0.254 81 G HA3 -0.254 3.706 3.960 0.000 0.000 0.254 81 G C 0.247 175.140 174.900 -0.011 0.000 0.981 81 G CA 0.413 45.508 45.100 -0.009 0.000 0.670 81 G HN 0.652 nan 8.290 nan 0.000 0.528 82 V N 0.756 120.664 119.914 -0.010 0.000 2.925 82 V HA 0.832 4.953 4.120 0.000 0.000 0.311 82 V C -0.152 175.937 176.094 -0.010 0.000 1.104 82 V CA -0.728 61.565 62.300 -0.012 0.000 0.954 82 V CB 2.461 34.276 31.823 -0.013 0.000 1.022 82 V HN 0.463 nan 8.190 nan 0.000 0.427 83 I N 4.962 125.525 120.570 -0.010 0.000 2.692 83 I HA 0.647 4.817 4.170 0.000 0.000 0.293 83 I C -1.358 174.754 176.117 -0.009 0.000 1.200 83 I CA -0.678 60.617 61.300 -0.008 0.000 1.036 83 I CB 1.869 39.866 38.000 -0.006 0.000 1.258 83 I HN 0.817 nan 8.210 nan 0.000 0.421 84 I N 3.850 124.416 120.570 -0.008 0.000 2.957 84 I HA 0.603 4.773 4.170 0.000 0.000 0.310 84 I C -1.362 174.752 176.117 -0.005 0.000 1.063 84 I CA -0.608 60.687 61.300 -0.008 0.000 1.033 84 I CB 2.099 40.094 38.000 -0.009 0.000 1.230 84 I HN 0.648 nan 8.210 nan 0.000 0.447 85 Q N 4.384 124.181 119.800 -0.005 0.000 2.274 85 Q HA 0.409 4.749 4.340 0.000 0.000 0.268 85 Q C -1.490 174.508 176.000 -0.003 0.000 1.015 85 Q CA -0.920 54.882 55.803 -0.002 0.000 0.775 85 Q CB 1.887 30.625 28.738 -0.000 0.000 1.256 85 Q HN 0.675 nan 8.270 nan 0.000 0.442 86 M N 3.802 123.401 119.600 -0.001 0.000 2.228 86 M HA 0.206 4.686 4.480 0.000 0.000 0.326 86 M C -1.711 174.589 176.300 0.000 0.000 1.122 86 M CA -2.083 53.216 55.300 -0.001 0.000 1.161 86 M CB -0.265 32.335 32.600 -0.001 0.000 1.437 86 M HN 0.448 nan 8.290 nan 0.000 0.465 87 P HA -0.171 nan 4.420 nan 0.000 0.216 87 P C 0.756 178.058 177.300 0.004 0.000 1.150 87 P CA 1.370 64.471 63.100 0.002 0.000 0.837 87 P CB -0.004 31.697 31.700 0.001 0.000 0.786 88 D N -0.349 120.053 120.400 0.004 0.000 2.323 88 D HA -0.127 4.513 4.640 0.000 0.000 0.209 88 D C 1.288 177.592 176.300 0.007 0.000 0.973 88 D CA 0.769 54.772 54.000 0.005 0.000 0.874 88 D CB -0.711 40.091 40.800 0.004 0.000 0.930 88 D HN 0.237 nan 8.370 nan 0.000 0.521 89 E N 0.284 120.487 120.200 0.006 0.000 2.478 89 E HA -0.047 4.303 4.350 0.000 0.000 0.198 89 E C 0.830 177.436 176.600 0.010 0.000 1.046 89 E CA -0.186 56.218 56.400 0.007 0.000 0.870 89 E CB -0.001 29.701 29.700 0.005 0.000 0.818 89 E HN 0.204 nan 8.360 nan 0.000 0.527 90 R N 2.862 123.369 120.500 0.011 0.000 2.458 90 R HA 0.026 4.366 4.340 0.000 0.000 0.303 90 R C -2.170 174.143 176.300 0.021 0.000 1.013 90 R CA -1.055 55.055 56.100 0.016 0.000 1.026 90 R CB 0.378 30.688 30.300 0.016 0.000 0.948 90 R HN -0.080 nan 8.270 nan 0.000 0.417 91 P HA 0.176 nan 4.420 nan 0.000 0.281 91 P C -0.886 176.442 177.300 0.047 0.000 1.249 91 P CA -0.445 62.674 63.100 0.031 0.000 0.810 91 P CB 0.925 32.641 31.700 0.027 0.000 1.008 92 I N 0.250 120.851 120.570 0.052 0.000 2.608 92 I HA 0.651 4.821 4.170 0.000 0.000 0.295 92 I C -1.164 175.007 176.117 0.089 0.000 1.049 92 I CA -0.963 60.379 61.300 0.071 0.000 1.063 92 I CB 2.255 40.286 38.000 0.051 0.000 1.248 92 I HN 0.164 nan 8.210 nan 0.000 0.424 93 L N 5.426 126.733 121.223 0.141 0.000 2.455 93 L HA 0.563 4.903 4.340 0.000 0.000 0.264 93 L C -1.039 175.957 176.870 0.211 0.000 0.968 93 L CA -0.571 54.370 54.840 0.169 0.000 0.827 93 L CB 2.383 44.554 42.059 0.186 0.000 1.317 93 L HN 0.953 nan 8.230 nan 0.000 0.407 94 K N 2.427 122.920 120.400 0.155 0.000 2.298 94 K HA 0.495 4.815 4.320 0.000 0.000 0.280 94 K C -0.040 176.675 176.600 0.191 0.000 1.032 94 K CA -0.340 56.022 56.287 0.125 0.000 0.958 94 K CB 1.267 33.816 32.500 0.081 0.000 0.978 94 K HN 0.769 nan 8.250 nan 0.000 0.472 95 G N 2.354 111.232 108.800 0.131 0.000 2.873 95 G HA2 0.395 4.355 3.960 0.000 0.000 0.340 95 G HA3 0.395 4.355 3.960 0.000 0.000 0.340 95 G C -0.810 174.150 174.900 0.099 0.000 1.171 95 G CA -0.714 44.501 45.100 0.193 0.000 1.113 95 G HN 0.402 nan 8.290 nan 0.000 0.471 96 V N 2.658 122.626 119.914 0.091 0.000 2.304 96 V HA 0.351 4.472 4.120 0.000 0.000 0.269 96 V C 0.509 176.599 176.094 -0.006 0.000 1.036 96 V CA -0.987 61.335 62.300 0.036 0.000 0.840 96 V CB 0.668 32.510 31.823 0.032 0.000 1.036 96 V HN 0.606 nan 8.190 nan 0.000 0.466 97 R N 2.943 123.390 120.500 -0.088 0.000 2.298 97 R HA 0.268 4.608 4.340 0.000 0.000 0.310 97 R C 0.300 176.508 176.300 -0.153 0.000 1.068 97 R CA -0.130 55.855 56.100 -0.191 0.000 0.957 97 R CB -0.104 29.884 30.300 -0.521 0.000 1.003 97 R HN 0.744 nan 8.270 nan 0.000 0.454 98 D N 3.618 123.958 120.400 -0.101 0.000 2.882 98 D HA -0.266 4.375 4.640 0.000 0.000 0.213 98 D C -0.873 175.387 176.300 -0.065 0.000 1.239 98 D CA 1.210 55.166 54.000 -0.072 0.000 0.611 98 D CB -1.008 39.747 40.800 -0.075 0.000 0.984 98 D HN 0.663 nan 8.370 nan 0.000 0.396 99 N N -1.270 117.401 118.700 -0.050 0.000 2.536 99 N HA -0.089 4.651 4.740 0.000 0.000 0.299 99 N C -0.804 174.692 175.510 -0.023 0.000 1.309 99 N CA 1.247 54.280 53.050 -0.029 0.000 0.696 99 N CB -0.477 38.002 38.487 -0.015 0.000 0.965 99 N HN 0.429 nan 8.380 nan 0.000 0.530 100 V N -2.338 117.568 119.914 -0.013 0.000 3.022 100 V HA 0.369 4.489 4.120 0.000 0.000 0.272 100 V C -0.831 175.284 176.094 0.034 0.000 1.584 100 V CA -1.278 61.028 62.300 0.010 0.000 0.974 100 V CB 2.039 33.870 31.823 0.014 0.000 1.219 100 V HN 0.242 nan 8.190 nan 0.000 0.450 101 D N 2.441 122.864 120.400 0.038 0.000 2.389 101 D HA 0.283 4.924 4.640 0.000 0.000 0.263 101 D C -0.089 176.253 176.300 0.070 0.000 1.255 101 D CA 0.662 54.686 54.000 0.040 0.000 0.914 101 D CB 0.873 41.685 40.800 0.019 0.000 1.116 101 D HN 0.735 nan 8.370 nan 0.000 0.502 102 Y N 2.584 122.792 120.300 -0.152 0.000 2.447 102 Y HA 0.204 4.754 4.550 0.000 0.000 0.286 102 Y C -0.031 175.735 175.900 -0.223 0.000 1.153 102 Y CA 0.535 58.464 58.100 -0.284 0.000 1.241 102 Y CB 0.308 38.459 38.460 -0.515 0.000 1.284 102 Y HN 0.391 nan 8.280 nan 0.000 0.520 103 Y N -1.357 118.892 120.300 -0.085 0.000 2.662 103 Y HA 0.616 5.167 4.550 0.000 0.000 0.335 103 Y C -0.990 174.703 175.900 -0.345 0.000 1.066 103 Y CA -1.639 56.274 58.100 -0.312 0.000 1.116 103 Y CB 1.951 40.093 38.460 -0.530 0.000 1.308 103 Y HN -0.521 nan 8.280 nan 0.000 0.502 104 V N 1.430 121.229 119.914 -0.193 0.000 2.482 104 V HA 0.232 4.352 4.120 0.000 0.000 0.295 104 V C -1.545 174.439 176.094 -0.182 0.000 1.026 104 V CA -1.029 61.186 62.300 -0.143 0.000 0.856 104 V CB 0.967 32.759 31.823 -0.051 0.000 1.001 104 V HN 0.514 nan 8.190 nan 0.000 0.424 105 Y N 3.858 124.200 120.300 0.070 0.000 2.477 105 Y HA 0.380 4.930 4.550 0.000 0.000 0.349 105 Y C 0.956 176.868 175.900 0.020 0.000 0.977 105 Y CA -0.668 57.455 58.100 0.039 0.000 1.214 105 Y CB 0.435 38.927 38.460 0.053 0.000 1.124 105 Y HN 0.523 nan 8.280 nan 0.000 0.521 106 N N 3.659 122.442 118.700 0.138 0.000 2.527 106 N HA 0.171 4.912 4.740 0.000 0.000 0.236 106 N C -0.958 174.596 175.510 0.074 0.000 0.999 106 N CA -0.228 52.871 53.050 0.081 0.000 0.935 106 N CB 0.873 39.384 38.487 0.040 0.000 1.132 106 N HN 0.482 nan 8.380 nan 0.000 0.511 107 C N 2.906 122.246 119.300 0.068 0.000 2.648 107 C HA 0.268 4.728 4.460 0.000 0.000 0.419 107 C C 1.381 176.387 174.990 0.027 0.000 1.352 107 C CA -0.567 58.476 59.018 0.043 0.000 1.816 107 C CB -0.987 26.770 27.740 0.029 0.000 2.598 107 C HN 0.522 nan 8.230 nan 0.000 0.598 108 L N 2.697 123.933 121.223 0.022 0.000 2.544 108 L HA 0.510 4.851 4.340 0.000 0.000 0.256 108 L C 0.581 177.457 176.870 0.010 0.000 1.097 108 L CA -0.686 54.163 54.840 0.014 0.000 0.812 108 L CB 0.176 42.243 42.059 0.014 0.000 1.440 108 L HN 0.415 nan 8.230 nan 0.000 0.496 109 V N 1.327 121.244 119.914 0.005 0.000 2.788 109 V HA 0.054 4.174 4.120 0.000 0.000 0.307 109 V C 0.182 176.279 176.094 0.004 0.000 1.069 109 V CA 0.508 62.810 62.300 0.003 0.000 1.173 109 V CB 0.299 32.121 31.823 -0.002 0.000 0.925 109 V HN 0.620 nan 8.190 nan 0.000 0.492 110 R N 3.174 123.675 120.500 0.003 0.000 2.905 110 R HA 0.724 5.064 4.340 0.000 0.000 0.260 110 R C -1.024 175.278 176.300 0.002 0.000 1.086 110 R CA -0.658 55.444 56.100 0.004 0.000 0.978 110 R CB 2.186 32.487 30.300 0.002 0.000 1.215 110 R HN 0.701 nan 8.270 nan 0.000 0.480 111 T N -0.475 114.082 114.554 0.004 0.000 3.012 111 T HA 0.198 4.548 4.350 0.000 0.000 0.330 111 T C -0.146 174.557 174.700 0.005 0.000 1.321 111 T CA -0.667 61.435 62.100 0.003 0.000 1.067 111 T CB 1.525 70.394 68.868 0.001 0.000 1.235 111 T HN 0.550 nan 8.240 nan 0.000 0.479 112 K N 1.742 122.144 120.400 0.004 0.000 2.439 112 K HA 0.069 4.390 4.320 0.000 0.000 0.197 112 K C 1.791 178.396 176.600 0.008 0.000 1.041 112 K CA 0.358 56.649 56.287 0.006 0.000 0.970 112 K CB 0.135 32.637 32.500 0.005 0.000 0.773 112 K HN 0.309 nan 8.250 nan 0.000 0.479 113 R N -0.018 120.486 120.500 0.007 0.000 2.275 113 R HA 0.064 4.404 4.340 0.000 0.000 0.199 113 R C 0.614 176.920 176.300 0.011 0.000 0.989 113 R CA 0.409 56.514 56.100 0.007 0.000 1.016 113 R CB 0.424 30.726 30.300 0.003 0.000 0.918 113 R HN 0.019 nan 8.270 nan 0.000 0.473 114 A N 0.681 123.509 122.820 0.013 0.000 3.453 114 A HA 0.386 4.707 4.320 0.000 0.000 0.262 114 A C -2.096 175.503 177.584 0.026 0.000 1.026 114 A CA -0.944 51.106 52.037 0.022 0.000 0.938 114 A CB 0.773 19.785 19.000 0.020 0.000 1.246 114 A HN -0.106 nan 8.150 nan 0.000 0.546 115 P HA -0.283 nan 4.420 nan 0.000 0.220 115 P C 1.776 179.088 177.300 0.020 0.000 1.155 115 P CA 2.415 65.525 63.100 0.017 0.000 0.880 115 P CB 0.172 31.880 31.700 0.014 0.000 0.790 116 S N -1.796 113.924 115.700 0.033 0.000 2.555 116 S HA -0.035 4.435 4.470 0.000 0.000 0.230 116 S C 0.766 175.403 174.600 0.062 0.000 0.978 116 S CA -0.126 58.096 58.200 0.038 0.000 0.934 116 S CB -1.075 62.154 63.200 0.048 0.000 0.766 116 S HN 0.018 nan 8.310 nan 0.000 0.533 117 L N 2.717 123.980 121.223 0.067 0.000 2.325 117 L HA 0.487 4.827 4.340 0.000 0.000 0.284 117 L C -0.899 175.999 176.870 0.046 0.000 1.089 117 L CA -0.079 54.809 54.840 0.081 0.000 0.836 117 L CB 0.811 42.905 42.059 0.058 0.000 1.184 117 L HN 0.091 nan 8.230 nan 0.000 0.444 118 V N 8.042 127.984 119.914 0.047 0.000 2.380 118 V HA 0.394 4.514 4.120 0.000 0.000 0.268 118 V C -2.189 173.922 176.094 0.028 0.000 1.008 118 V CA -1.002 61.306 62.300 0.013 0.000 0.823 118 V CB 0.963 32.767 31.823 -0.031 0.000 1.053 118 V HN 0.701 nan 8.190 nan 0.000 0.446 119 P HA 0.645 nan 4.420 nan 0.000 0.281 119 P C -1.095 176.225 177.300 0.033 0.000 1.249 119 P CA -0.340 62.787 63.100 0.045 0.000 0.810 119 P CB 2.208 33.931 31.700 0.040 0.000 1.008 120 L N 0.776 122.020 121.223 0.036 0.000 2.582 120 L HA 0.404 4.744 4.340 0.000 0.000 0.257 120 L C -0.692 176.192 176.870 0.022 0.000 0.974 120 L CA -1.199 53.667 54.840 0.043 0.000 0.851 120 L CB 2.165 44.274 42.059 0.082 0.000 1.424 120 L HN -0.002 nan 8.230 nan 0.000 0.412 121 V N 2.633 122.560 119.914 0.021 0.000 2.333 121 V HA 0.375 4.495 4.120 0.000 0.000 0.274 121 V C -0.204 175.873 176.094 -0.028 0.000 1.028 121 V CA -0.522 61.772 62.300 -0.010 0.000 0.851 121 V CB 1.635 33.456 31.823 -0.003 0.000 1.000 121 V HN 0.426 nan 8.190 nan 0.000 0.456 122 V N 4.672 124.529 119.914 -0.095 0.000 2.370 122 V HA 0.382 4.502 4.120 0.000 0.000 0.279 122 V C -0.168 175.805 176.094 -0.203 0.000 1.029 122 V CA -0.812 61.380 62.300 -0.179 0.000 0.870 122 V CB 1.637 33.270 31.823 -0.316 0.000 0.984 122 V HN 0.760 nan 8.190 nan 0.000 0.451 123 D N 4.075 124.378 120.400 -0.162 0.000 2.316 123 D HA 0.255 4.896 4.640 0.000 0.000 0.245 123 D C -0.228 176.007 176.300 -0.107 0.000 1.171 123 D CA -0.113 53.817 54.000 -0.117 0.000 0.856 123 D CB 2.149 42.905 40.800 -0.073 0.000 1.090 123 D HN 0.260 nan 8.370 nan 0.000 0.476 124 V N 4.227 124.077 119.914 -0.106 0.000 2.389 124 V HA 0.067 4.187 4.120 0.000 0.000 0.264 124 V C 1.658 177.710 176.094 -0.071 0.000 1.049 124 V CA -0.294 61.977 62.300 -0.048 0.000 0.932 124 V CB 0.820 32.599 31.823 -0.073 0.000 1.011 124 V HN 0.450 nan 8.190 nan 0.000 0.475 125 L N 3.437 124.604 121.223 -0.094 0.000 2.034 125 L HA 0.040 4.380 4.340 0.000 0.000 0.203 125 L C 1.672 178.481 176.870 -0.102 0.000 1.074 125 L CA 0.961 55.745 54.840 -0.094 0.000 0.748 125 L CB -0.532 41.478 42.059 -0.082 0.000 0.905 125 L HN 0.802 nan 8.230 nan 0.000 0.439 126 T N -1.857 112.598 114.554 -0.166 0.000 2.899 126 T HA 0.101 4.451 4.350 0.000 0.000 0.295 126 T C 0.172 174.824 174.700 -0.080 0.000 1.033 126 T CA -0.511 61.528 62.100 -0.101 0.000 1.084 126 T CB 1.147 69.972 68.868 -0.072 0.000 0.979 126 T HN 0.359 nan 8.240 nan 0.000 0.532 127 D N 0.543 120.919 120.400 -0.039 0.000 2.720 127 D HA 0.049 4.690 4.640 0.000 0.000 0.285 127 D C -0.321 175.967 176.300 -0.020 0.000 1.359 127 D CA -0.561 53.425 54.000 -0.023 0.000 0.818 127 D CB -0.261 40.532 40.800 -0.013 0.000 1.108 127 D HN 0.502 nan 8.370 nan 0.000 0.474 128 N N 1.542 120.226 118.700 -0.027 0.000 2.682 128 N HA 0.225 4.965 4.740 0.000 0.000 0.252 128 N C -2.085 173.388 175.510 -0.062 0.000 1.081 128 N CA -1.537 51.494 53.050 -0.032 0.000 0.844 128 N CB 2.198 40.679 38.487 -0.010 0.000 1.167 128 N HN -0.217 nan 8.380 nan 0.000 0.523 129 P HA -0.143 nan 4.420 nan 0.000 0.217 129 P C 0.911 178.125 177.300 -0.144 0.000 1.151 129 P CA 0.969 63.885 63.100 -0.308 0.000 0.849 129 P CB 0.417 31.680 31.700 -0.728 0.000 0.787 130 D N -0.816 119.536 120.400 -0.081 0.000 2.221 130 D HA -0.140 4.500 4.640 0.000 0.000 0.204 130 D C 0.090 176.392 176.300 0.003 0.000 0.982 130 D CA 1.125 55.108 54.000 -0.027 0.000 0.857 130 D CB -0.133 40.657 40.800 -0.016 0.000 0.934 130 D HN 0.151 nan 8.370 nan 0.000 0.475 131 D N -0.073 120.336 120.400 0.014 0.000 3.008 131 D HA 0.275 4.915 4.640 0.000 0.000 0.312 131 D C -0.466 175.884 176.300 0.085 0.000 1.361 131 D CA -0.157 53.865 54.000 0.038 0.000 0.858 131 D CB 0.584 41.405 40.800 0.034 0.000 1.098 131 D HN -0.001 nan 8.370 nan 0.000 0.482 132 A N 0.485 123.357 122.820 0.087 0.000 2.401 132 A HA 0.559 4.879 4.320 0.000 0.000 0.259 132 A C 0.661 178.266 177.584 0.034 0.000 1.103 132 A CA -0.436 51.684 52.037 0.139 0.000 0.789 132 A CB 0.289 19.320 19.000 0.051 0.000 1.035 132 A HN 0.224 nan 8.150 nan 0.000 0.491 133 K N 2.517 122.781 120.400 -0.228 0.000 2.293 133 K HA 0.625 4.945 4.320 0.000 0.000 0.267 133 K C -0.738 175.699 176.600 -0.272 0.000 1.010 133 K CA -0.541 55.506 56.287 -0.399 0.000 0.875 133 K CB 0.398 32.347 32.500 -0.918 0.000 1.106 133 K HN 0.529 nan 8.250 nan 0.000 0.450 134 F N 1.078 120.922 119.950 -0.178 0.000 2.390 134 F HA 0.345 4.872 4.527 0.000 0.000 0.307 134 F C 1.228 176.945 175.800 -0.138 0.000 1.227 134 F CA 0.289 58.216 58.000 -0.122 0.000 1.179 134 F CB 1.140 40.089 39.000 -0.085 0.000 1.280 134 F HN 0.750 nan 8.300 nan 0.000 0.548 135 N N -1.576 117.157 118.700 0.054 0.000 2.643 135 N HA 0.357 5.097 4.740 0.000 0.000 0.305 135 N C -0.068 175.469 175.510 0.045 0.000 1.283 135 N CA -0.328 52.698 53.050 -0.040 0.000 0.946 135 N CB 1.315 39.622 38.487 -0.300 0.000 1.149 135 N HN 0.396 nan 8.380 nan 0.000 0.600 136 S N -1.044 114.671 115.700 0.025 0.000 2.526 136 S HA 0.427 4.898 4.470 0.000 0.000 0.220 136 S C 0.052 174.685 174.600 0.055 0.000 1.017 136 S CA 0.109 58.334 58.200 0.041 0.000 0.930 136 S CB 0.579 63.800 63.200 0.036 0.000 0.856 136 S HN 0.921 nan 8.310 nan 0.000 0.497 137 G N 2.165 110.976 108.800 0.018 0.000 2.697 137 G HA2 0.082 4.042 3.960 0.000 0.000 0.686 137 G HA3 0.082 4.042 3.960 0.000 0.000 0.686 137 G C -0.980 173.953 174.900 0.054 0.000 1.179 137 G CA -0.808 44.291 45.100 -0.003 0.000 0.765 137 G HN 0.605 nan 8.290 nan 0.000 0.649 138 H N -0.424 118.755 119.070 0.181 0.000 2.710 138 H HA 0.909 5.465 4.556 0.000 0.000 0.361 138 H C 0.456 175.781 175.328 -0.005 0.000 1.175 138 H CA -0.542 55.576 56.048 0.116 0.000 1.206 138 H CB 1.070 30.885 29.762 0.089 0.000 1.750 138 H HN 1.448 nan 8.280 nan 0.000 0.553 139 A N 0.787 123.713 122.820 0.177 0.000 2.440 139 A HA 0.583 4.904 4.320 0.000 0.000 0.251 139 A C 0.865 178.419 177.584 -0.051 0.000 1.089 139 A CA 0.448 52.459 52.037 -0.044 0.000 0.779 139 A CB -1.090 17.953 19.000 0.072 0.000 1.022 139 A HN 1.751 nan 8.150 nan 0.000 0.492 140 G N 2.007 110.697 108.800 -0.182 0.000 2.697 140 G HA2 -0.055 3.905 3.960 0.000 0.000 0.686 140 G HA3 -0.055 3.905 3.960 0.000 0.000 0.686 140 G C -0.791 173.941 174.900 -0.280 0.000 1.179 140 G CA -0.647 44.340 45.100 -0.188 0.000 0.765 140 G HN 0.939 nan 8.290 nan 0.000 0.649 141 N N 0.379 118.763 118.700 -0.528 0.000 2.445 141 N HA 0.563 5.303 4.740 0.000 0.000 0.264 141 N C -0.013 175.083 175.510 -0.690 0.000 1.227 141 N CA 0.012 52.625 53.050 -0.727 0.000 0.963 141 N CB 1.745 39.739 38.487 -0.821 0.000 1.188 141 N HN 0.833 nan 8.380 nan 0.000 0.491 142 E N 0.383 120.256 120.200 -0.545 0.000 2.278 142 E HA 0.255 4.605 4.350 0.000 0.000 0.272 142 E C -1.728 174.889 176.600 0.028 0.000 0.890 142 E CA -0.512 55.802 56.400 -0.143 0.000 0.770 142 E CB 1.202 30.856 29.700 -0.078 0.000 1.212 142 E HN 0.353 nan 8.360 nan 0.000 0.415 143 F N 5.489 125.566 119.950 0.211 0.000 2.420 143 F HA 0.577 5.104 4.527 0.000 0.000 0.342 143 F C -1.801 174.066 175.800 0.112 0.000 1.113 143 F CA -0.472 57.663 58.000 0.224 0.000 1.059 143 F CB 0.612 39.791 39.000 0.298 0.000 1.128 143 F HN 0.379 nan 8.300 nan 0.000 0.475 144 L N 6.437 127.188 121.223 -0.787 0.000 2.333 144 L HA 0.606 4.946 4.340 0.000 0.000 0.263 144 L C -1.476 174.927 176.870 -0.779 0.000 1.014 144 L CA -0.807 53.620 54.840 -0.688 0.000 0.820 144 L CB 2.136 43.955 42.059 -0.399 0.000 1.352 144 L HN 0.674 nan 8.230 nan 0.000 0.421 145 F N 0.976 120.558 119.950 -0.612 0.000 2.588 145 F HA 0.574 5.101 4.527 0.000 0.000 0.318 145 F C -0.894 174.752 175.800 -0.256 0.000 1.155 145 F CA -0.803 56.970 58.000 -0.379 0.000 0.967 145 F CB 1.509 40.351 39.000 -0.263 0.000 1.236 145 F HN 0.057 nan 8.300 nan 0.000 0.455 146 V N 8.173 127.683 119.914 -0.674 0.000 2.397 146 V HA 0.047 4.167 4.120 0.000 0.000 0.262 146 V C 1.176 176.986 176.094 -0.474 0.000 1.047 146 V CA 0.238 62.252 62.300 -0.478 0.000 1.003 146 V CB 0.622 32.208 31.823 -0.395 0.000 1.037 146 V HN 0.947 nan 8.190 nan 0.000 0.480 147 L N 3.472 124.609 121.223 -0.143 0.000 2.072 147 L HA 0.125 4.466 4.340 0.000 0.000 0.205 147 L C 0.975 177.831 176.870 -0.024 0.000 1.079 147 L CA 1.426 56.287 54.840 0.036 0.000 0.752 147 L CB 0.334 42.441 42.059 0.079 0.000 0.906 147 L HN 0.684 nan 8.230 nan 0.000 0.436 148 E N -2.650 117.508 120.200 -0.069 0.000 2.413 148 E HA 0.462 4.812 4.350 0.000 0.000 0.277 148 E C -0.260 176.297 176.600 -0.072 0.000 0.958 148 E CA -0.165 56.201 56.400 -0.056 0.000 0.779 148 E CB 1.974 31.653 29.700 -0.034 0.000 1.278 148 E HN 0.147 nan 8.360 nan 0.000 0.456 149 G N 1.422 110.189 108.800 -0.055 0.000 2.601 149 G HA2 -0.298 3.662 3.960 0.000 0.000 0.252 149 G HA3 -0.298 3.662 3.960 0.000 0.000 0.252 149 G C -0.491 174.374 174.900 -0.058 0.000 1.294 149 G CA 0.205 45.277 45.100 -0.048 0.000 0.912 149 G HN 0.585 nan 8.290 nan 0.000 0.574 150 E N -0.581 119.595 120.200 -0.039 0.000 2.234 150 E HA 0.562 4.912 4.350 0.000 0.000 0.266 150 E C -0.285 176.312 176.600 -0.005 0.000 0.877 150 E CA -0.920 55.462 56.400 -0.031 0.000 0.758 150 E CB 0.965 30.658 29.700 -0.011 0.000 1.170 150 E HN 0.438 nan 8.360 nan 0.000 0.415 151 I N 2.894 123.463 120.570 -0.001 0.000 2.525 151 I HA 0.246 4.416 4.170 0.000 0.000 0.301 151 I C -0.300 175.910 176.117 0.154 0.000 0.992 151 I CA -0.614 60.725 61.300 0.064 0.000 1.162 151 I CB 1.586 39.591 38.000 0.009 0.000 1.332 151 I HN 0.660 nan 8.210 nan 0.000 0.458 152 H N 6.060 125.209 119.070 0.131 0.000 2.638 152 H HA 0.458 5.015 4.556 0.000 0.000 0.317 152 H C -0.758 174.694 175.328 0.207 0.000 1.006 152 H CA -0.617 55.513 56.048 0.136 0.000 1.222 152 H CB 1.373 31.187 29.762 0.086 0.000 1.419 152 H HN 0.594 nan 8.280 nan 0.000 0.489 153 M N 5.154 124.979 119.600 0.376 0.000 2.363 153 M HA 0.445 4.926 4.480 0.000 0.000 0.343 153 M C -1.579 174.860 176.300 0.233 0.000 1.165 153 M CA -0.467 55.000 55.300 0.278 0.000 1.046 153 M CB 1.013 33.855 32.600 0.402 0.000 1.648 153 M HN 0.517 nan 8.290 nan 0.000 0.452 154 K N 3.973 124.384 120.400 0.017 0.000 2.422 154 K HA 0.644 4.964 4.320 0.000 0.000 0.251 154 K C -1.951 174.731 176.600 0.137 0.000 0.933 154 K CA -0.565 55.755 56.287 0.056 0.000 0.798 154 K CB 2.398 34.889 32.500 -0.016 0.000 1.238 154 K HN 0.847 nan 8.250 nan 0.000 0.428 155 W N 0.219 121.585 121.300 0.111 0.000 3.025 155 W HA 0.630 5.290 4.660 0.000 0.000 0.343 155 W C -0.070 176.603 176.519 0.258 0.000 1.246 155 W CA -0.094 57.368 57.345 0.196 0.000 1.178 155 W CB 0.039 29.531 29.460 0.054 0.000 1.463 155 W HN 0.874 nan 8.180 nan 0.000 0.578 156 G N 1.092 110.169 108.800 0.461 0.000 2.520 156 G HA2 -0.210 3.750 3.960 0.000 0.000 0.248 156 G HA3 -0.210 3.750 3.960 0.000 0.000 0.248 156 G C -0.836 174.104 174.900 0.068 0.000 1.161 156 G CA 0.318 45.549 45.100 0.217 0.000 0.946 156 G HN 1.025 nan 8.290 nan 0.000 0.565 157 D N 1.869 122.236 120.400 -0.055 0.000 2.336 157 D HA 0.374 5.014 4.640 0.000 0.000 0.249 157 D C 1.828 177.924 176.300 -0.340 0.000 1.213 157 D CA 0.361 54.262 54.000 -0.165 0.000 0.870 157 D CB 0.877 41.607 40.800 -0.117 0.000 1.076 157 D HN 0.691 nan 8.370 nan 0.000 0.483 158 K N 2.030 122.018 120.400 -0.688 0.000 2.281 158 K HA -0.193 4.128 4.320 0.000 0.000 0.203 158 K C 1.510 177.825 176.600 -0.475 0.000 1.046 158 K CA 1.529 57.138 56.287 -1.131 0.000 0.938 158 K CB -0.152 31.405 32.500 -1.572 0.000 0.737 158 K HN 0.297 nan 8.250 nan 0.000 0.458 159 E N 1.998 122.016 120.200 -0.303 0.000 2.285 159 E HA -0.101 4.249 4.350 0.000 0.000 0.194 159 E C 0.554 177.078 176.600 -0.127 0.000 0.997 159 E CA 1.157 57.452 56.400 -0.176 0.000 0.845 159 E CB -0.330 29.288 29.700 -0.136 0.000 0.782 159 E HN 0.580 nan 8.360 nan 0.000 0.491 160 N N -0.337 118.283 118.700 -0.133 0.000 2.884 160 N HA 0.140 4.880 4.740 0.000 0.000 0.211 160 N C -3.121 172.322 175.510 -0.112 0.000 1.442 160 N CA -1.122 51.870 53.050 -0.096 0.000 0.757 160 N CB 1.541 39.980 38.487 -0.079 0.000 1.461 160 N HN 0.105 nan 8.380 nan 0.000 0.557 161 P HA 0.322 nan 4.420 nan 0.000 0.278 161 P C -0.772 176.364 177.300 -0.273 0.000 1.258 161 P CA -0.381 62.640 63.100 -0.132 0.000 0.811 161 P CB 1.126 32.876 31.700 0.084 0.000 1.063 162 K N 1.592 121.632 120.400 -0.601 0.000 2.185 162 K HA 0.394 4.714 4.320 0.000 0.000 0.271 162 K C 0.306 176.325 176.600 -0.969 0.000 1.013 162 K CA -0.144 55.574 56.287 -0.949 0.000 0.943 162 K CB 0.761 32.249 32.500 -1.687 0.000 0.998 162 K HN 0.514 nan 8.250 nan 0.000 0.468 163 E N -0.287 119.543 120.200 -0.617 0.000 2.416 163 E HA 0.769 5.119 4.350 0.000 0.000 0.273 163 E C -1.465 175.104 176.600 -0.052 0.000 0.935 163 E CA -1.114 55.141 56.400 -0.241 0.000 0.784 163 E CB 2.295 31.951 29.700 -0.073 0.000 1.301 163 E HN 0.570 nan 8.360 nan 0.000 0.454 164 A N 1.489 124.333 122.820 0.040 0.000 2.532 164 A HA 0.412 4.733 4.320 0.000 0.000 0.296 164 A C -1.838 175.707 177.584 -0.064 0.000 1.058 164 A CA -0.699 51.376 52.037 0.064 0.000 0.729 164 A CB 0.926 20.099 19.000 0.288 0.000 1.285 164 A HN 0.384 nan 8.150 nan 0.000 0.396 165 L N 2.855 124.014 121.223 -0.107 0.000 2.281 165 L HA 0.473 4.813 4.340 0.000 0.000 0.285 165 L C -0.695 176.161 176.870 -0.022 0.000 1.074 165 L CA 0.144 54.923 54.840 -0.101 0.000 0.817 165 L CB 0.469 42.473 42.059 -0.091 0.000 1.168 165 L HN 0.653 nan 8.230 nan 0.000 0.434 166 L N 6.948 128.168 121.223 -0.005 0.000 2.372 166 L HA 0.475 4.816 4.340 0.000 0.000 0.273 166 L C -2.117 174.719 176.870 -0.057 0.000 0.989 166 L CA -1.555 53.272 54.840 -0.022 0.000 0.841 166 L CB 2.206 44.258 42.059 -0.012 0.000 1.225 166 L HN 0.381 nan 8.230 nan 0.000 0.414 167 P HA 0.133 nan 4.420 nan 0.000 0.279 167 P C -0.325 176.889 177.300 -0.145 0.000 1.282 167 P CA -0.385 62.666 63.100 -0.082 0.000 0.788 167 P CB 0.535 32.201 31.700 -0.058 0.000 1.139 168 T N 0.038 114.508 114.554 -0.140 0.000 2.908 168 T HA 0.326 4.677 4.350 0.000 0.000 0.301 168 T C 1.339 175.887 174.700 -0.253 0.000 1.019 168 T CA 1.626 63.606 62.100 -0.200 0.000 1.152 168 T CB -0.579 68.219 68.868 -0.117 0.000 0.966 168 T HN 0.829 nan 8.240 nan 0.000 0.540 169 G N 2.049 110.541 108.800 -0.513 0.000 2.254 169 G HA2 -0.087 3.873 3.960 0.000 0.000 0.225 169 G HA3 -0.087 3.873 3.960 0.000 0.000 0.225 169 G C 0.372 174.967 174.900 -0.508 0.000 1.003 169 G CA -0.080 44.711 45.100 -0.515 0.000 0.622 169 G HN 1.162 nan 8.290 nan 0.000 0.507 170 A N 0.371 122.954 122.820 -0.396 0.000 2.483 170 A HA 0.657 4.977 4.320 0.000 0.000 0.238 170 A C 0.831 178.261 177.584 -0.257 0.000 1.070 170 A CA 1.348 53.249 52.037 -0.226 0.000 0.770 170 A CB 0.283 19.190 19.000 -0.155 0.000 1.008 170 A HN 2.034 nan 8.150 nan 0.000 0.497 171 S N 0.613 116.286 115.700 -0.045 0.000 2.568 171 S HA 0.865 5.335 4.470 0.000 0.000 0.293 171 S C -0.651 173.966 174.600 0.027 0.000 1.089 171 S CA -0.780 57.436 58.200 0.027 0.000 0.945 171 S CB 1.391 64.806 63.200 0.360 0.000 1.077 171 S HN 0.596 nan 8.310 nan 0.000 0.485 172 M N 1.831 121.405 119.600 -0.044 0.000 2.618 172 M HA 0.668 5.148 4.480 0.000 0.000 0.281 172 M C -1.413 174.977 176.300 0.149 0.000 1.267 172 M CA -0.424 54.890 55.300 0.023 0.000 0.845 172 M CB 1.797 34.362 32.600 -0.058 0.000 1.732 172 M HN 0.783 nan 8.290 nan 0.000 0.461 173 F N 0.887 120.834 119.950 -0.004 0.000 2.539 173 F HA 0.860 5.387 4.527 0.000 0.000 0.318 173 F C -1.775 173.961 175.800 -0.107 0.000 1.135 173 F CA -0.823 57.204 58.000 0.044 0.000 0.915 173 F CB 1.344 40.406 39.000 0.103 0.000 1.176 173 F HN 0.305 nan 8.300 nan 0.000 0.440 174 V N 5.706 125.075 119.914 -0.910 0.000 2.444 174 V HA 0.295 4.415 4.120 0.000 0.000 0.294 174 V C -0.134 175.357 176.094 -1.006 0.000 1.022 174 V CA -0.851 60.984 62.300 -0.775 0.000 0.850 174 V CB 1.457 32.893 31.823 -0.645 0.000 0.992 174 V HN 0.824 nan 8.190 nan 0.000 0.426 175 E N 3.256 123.110 120.200 -0.575 0.000 2.390 175 E HA 0.189 4.539 4.350 0.000 0.000 0.261 175 E C 0.237 176.674 176.600 -0.272 0.000 1.076 175 E CA -0.492 55.730 56.400 -0.298 0.000 0.905 175 E CB 0.785 30.513 29.700 0.048 0.000 0.984 175 E HN 0.864 nan 8.360 nan 0.000 0.427 176 E N 3.167 123.218 120.200 -0.247 0.000 2.481 176 E HA -0.158 4.192 4.350 0.000 0.000 0.263 176 E C -0.381 176.054 176.600 -0.276 0.000 0.992 176 E CA -0.077 56.111 56.400 -0.354 0.000 0.938 176 E CB 0.255 29.659 29.700 -0.494 0.000 0.933 176 E HN 0.677 nan 8.360 nan 0.000 0.453 177 H N -1.285 117.759 119.070 -0.043 0.000 3.641 177 H HA -0.155 4.402 4.556 0.000 0.000 0.193 177 H C -0.345 174.983 175.328 -0.002 0.000 1.013 177 H CA 0.891 56.929 56.048 -0.017 0.000 1.212 177 H CB -1.951 27.817 29.762 0.011 0.000 1.089 177 H HN 0.389 nan 8.280 nan 0.000 0.339 178 V N 4.694 124.644 119.914 0.060 0.000 2.439 178 V HA 0.140 4.261 4.120 0.000 0.000 0.271 178 V C -1.452 174.772 176.094 0.215 0.000 1.040 178 V CA -0.832 61.535 62.300 0.112 0.000 1.002 178 V CB 1.211 33.055 31.823 0.036 0.000 1.000 178 V HN 0.015 nan 8.190 nan 0.000 0.477 179 P HA 0.190 nan 4.420 nan 0.000 0.271 179 P C -0.849 176.693 177.300 0.403 0.000 1.216 179 P CA 0.353 63.618 63.100 0.275 0.000 0.771 179 P CB 0.522 32.378 31.700 0.260 0.000 0.864 180 H N 0.518 119.635 119.070 0.079 0.000 3.016 180 H HA 0.817 5.373 4.556 0.000 0.000 0.362 180 H C -1.776 173.294 175.328 -0.430 0.000 1.233 180 H CA -1.318 54.622 56.048 -0.180 0.000 1.124 180 H CB 1.535 31.174 29.762 -0.205 0.000 1.850 180 H HN 0.555 nan 8.280 nan 0.000 0.549 181 A N 1.504 123.894 122.820 -0.717 0.000 2.549 181 A HA 0.682 5.002 4.320 0.000 0.000 0.297 181 A C -2.047 175.246 177.584 -0.485 0.000 1.061 181 A CA -0.661 51.053 52.037 -0.538 0.000 0.690 181 A CB 1.637 20.105 19.000 -0.886 0.000 1.287 181 A HN 0.392 nan 8.150 nan 0.000 0.402 182 F N 0.236 120.355 119.950 0.282 0.000 2.599 182 F HA 0.816 5.343 4.527 0.000 0.000 0.311 182 F C 0.613 176.480 175.800 0.111 0.000 1.076 182 F CA 0.130 58.248 58.000 0.198 0.000 0.937 182 F CB 2.958 42.041 39.000 0.139 0.000 1.282 182 F HN 0.838 nan 8.300 nan 0.000 0.460 183 T N -0.987 113.713 114.554 0.243 0.000 2.792 183 T HA 0.847 5.197 4.350 0.000 0.000 0.303 183 T C -0.824 173.927 174.700 0.085 0.000 1.310 183 T CA -0.932 61.193 62.100 0.041 0.000 1.007 183 T CB 1.331 70.191 68.868 -0.013 0.000 1.335 183 T HN 0.858 nan 8.240 nan 0.000 0.504 184 A N 0.908 123.741 122.820 0.021 0.000 2.313 184 A HA 0.816 5.136 4.320 0.000 0.000 0.261 184 A C 0.953 178.582 177.584 0.074 0.000 1.090 184 A CA -0.280 51.778 52.037 0.035 0.000 0.807 184 A CB -0.514 18.485 19.000 -0.003 0.000 1.055 184 A HN 1.768 nan 8.150 nan 0.000 0.492 185 A N 1.150 124.024 122.820 0.089 0.000 2.498 185 A HA 0.307 4.627 4.320 0.000 0.000 0.239 185 A C 0.793 178.422 177.584 0.075 0.000 1.068 185 A CA -0.167 51.945 52.037 0.125 0.000 0.766 185 A CB -0.050 19.003 19.000 0.089 0.000 1.003 185 A HN 0.775 nan 8.150 nan 0.000 0.497 186 K N 1.226 121.677 120.400 0.085 0.000 2.438 186 K HA 0.011 4.331 4.320 0.000 0.000 0.270 186 K C 1.337 177.954 176.600 0.029 0.000 1.095 186 K CA 1.522 57.833 56.287 0.039 0.000 1.174 186 K CB -0.576 31.953 32.500 0.048 0.000 0.830 186 K HN 1.739 nan 8.250 nan 0.000 0.487 187 G N 2.773 111.581 108.800 0.014 0.000 2.234 187 G HA2 -0.350 3.611 3.960 0.000 0.000 0.260 187 G HA3 -0.350 3.611 3.960 0.000 0.000 0.260 187 G C 0.711 175.616 174.900 0.008 0.000 0.987 187 G CA 0.854 45.960 45.100 0.010 0.000 0.625 187 G HN 0.722 nan 8.290 nan 0.000 0.532 188 T N -0.996 113.564 114.554 0.010 0.000 3.160 188 T HA 0.418 4.768 4.350 0.000 0.000 0.257 188 T C 2.654 177.352 174.700 -0.003 0.000 1.147 188 T CA 1.533 63.636 62.100 0.005 0.000 1.064 188 T CB 0.069 68.942 68.868 0.008 0.000 0.949 188 T HN 2.295 nan 8.240 nan 0.000 0.526 189 G N 1.647 110.443 108.800 -0.006 0.000 5.229 189 G HA2 -0.298 3.662 3.960 0.000 0.000 0.250 189 G HA3 -0.298 3.662 3.960 0.000 0.000 0.250 189 G C 0.345 175.233 174.900 -0.020 0.000 1.380 189 G CA 0.695 45.787 45.100 -0.012 0.000 0.933 189 G HN 1.744 nan 8.290 nan 0.000 0.731 190 S N -0.580 115.107 115.700 -0.023 0.000 2.596 190 S HA 0.990 5.461 4.470 0.000 0.000 0.270 190 S C -0.511 174.067 174.600 -0.037 0.000 1.155 190 S CA 0.476 58.656 58.200 -0.033 0.000 0.827 190 S CB 1.774 64.953 63.200 -0.035 0.000 1.130 190 S HN 2.459 nan 8.310 nan 0.000 0.467 191 A N 0.800 123.589 122.820 -0.052 0.000 2.564 191 A HA 0.936 5.256 4.320 0.000 0.000 0.288 191 A C -1.306 176.224 177.584 -0.090 0.000 1.164 191 A CA -0.872 51.125 52.037 -0.066 0.000 0.712 191 A CB 1.760 20.721 19.000 -0.065 0.000 1.303 191 A HN 0.990 nan 8.150 nan 0.000 0.418 192 K N -0.129 120.207 120.400 -0.106 0.000 2.525 192 K HA 0.623 4.943 4.320 0.000 0.000 0.254 192 K C -1.984 174.529 176.600 -0.146 0.000 0.934 192 K CA -0.567 55.650 56.287 -0.117 0.000 0.802 192 K CB 1.627 34.084 32.500 -0.072 0.000 1.295 192 K HN 0.879 nan 8.250 nan 0.000 0.433 193 L N 1.106 122.219 121.223 -0.183 0.000 2.376 193 L HA 0.658 4.998 4.340 0.000 0.000 0.258 193 L C -0.951 175.841 176.870 -0.131 0.000 1.013 193 L CA -0.855 53.868 54.840 -0.196 0.000 0.822 193 L CB 1.049 42.889 42.059 -0.364 0.000 1.388 193 L HN 0.484 nan 8.230 nan 0.000 0.413 194 I N 1.680 122.214 120.570 -0.060 0.000 2.331 194 I HA 0.715 4.885 4.170 0.000 0.000 0.292 194 I C 0.026 176.082 176.117 -0.102 0.000 0.998 194 I CA -0.560 60.719 61.300 -0.036 0.000 1.267 194 I CB 1.616 39.641 38.000 0.041 0.000 1.386 194 I HN 0.889 nan 8.210 nan 0.000 0.476 195 A N 6.696 129.477 122.820 -0.065 0.000 2.319 195 A HA 0.714 5.035 4.320 0.000 0.000 0.310 195 A C -0.838 176.773 177.584 0.044 0.000 1.152 195 A CA -0.450 51.555 52.037 -0.052 0.000 0.783 195 A CB 1.310 20.278 19.000 -0.054 0.000 1.184 195 A HN 0.442 nan 8.150 nan 0.000 0.474 196 V N 4.748 124.739 119.914 0.129 0.000 2.325 196 V HA 0.245 4.365 4.120 0.000 0.000 0.280 196 V C -0.416 175.863 176.094 0.309 0.000 1.016 196 V CA -0.959 61.475 62.300 0.223 0.000 0.818 196 V CB 1.089 33.100 31.823 0.313 0.000 1.019 196 V HN 0.882 nan 8.190 nan 0.000 0.434 197 N N 5.293 124.100 118.700 0.178 0.000 2.499 197 N HA 0.661 5.401 4.740 0.000 0.000 0.281 197 N C -0.620 175.032 175.510 0.236 0.000 1.098 197 N CA 0.079 53.190 53.050 0.102 0.000 0.979 197 N CB 2.064 40.518 38.487 -0.055 0.000 1.121 197 N HN 0.642 nan 8.380 nan 0.000 0.466 198 F N 0.000 119.958 119.950 0.014 0.000 2.286 198 F HA 0.000 4.527 4.527 0.000 0.000 0.279 198 F CA 0.000 58.014 58.000 0.023 0.000 1.383 198 F CB 0.000 39.025 39.000 0.041 0.000 1.145 198 F HN 0.000 nan 8.300 nan 0.000 0.574