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 3mcz_1_B DATA FIRST_RESID 18 DATA SEQUENCE ALTSVVDLVK LSDQYRQSAI LHYAVADKLF DLTQTGRTPA EVAASFGXVE DATA SEQUENCE GKAAILLHAL AALGLLTKEG DAFRNTALTE RYLTTTSADY IGPIVEHQYL DATA SEQUENCE QWDNWPRLGE ILRSEKPLAF QQESRFAHDT RARDAFNDAX VRLSQPXVDV DATA SEQUENCE VSELGVFARA RTVIDLAGGH GTYLAQVLRR HPQLTGQIWD LPTTRDAARK DATA SEQUENCE TIHAHDLGGR VEFFEKNLLD ARNFEGGAAD VVXLNDCLHY FDAREAREVI DATA SEQUENCE GHAAGLVKPG GALLILTXTX NDDRVTPALS ADFSLHXXVN TNHGELHPTP DATA SEQUENCE WIAGVVRDAG LAVGERSIGR YTLLIGQRSS GE 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.583 177.584 -0.001 0.000 1.274 18 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 18 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 19 L N 2.385 123.607 121.223 -0.002 0.000 2.410 19 L HA 0.360 4.700 4.340 0.001 0.000 0.273 19 L C 1.345 178.214 176.870 -0.002 0.000 1.144 19 L CA 0.899 55.737 54.840 -0.003 0.000 0.863 19 L CB 0.939 42.996 42.059 -0.003 0.000 1.140 19 L HN 0.673 nan 8.230 nan 0.000 0.463 20 T N -2.782 111.772 114.554 -0.002 0.000 3.087 20 T HA 0.203 4.554 4.350 0.001 0.000 0.283 20 T C 0.292 174.991 174.700 -0.001 0.000 0.956 20 T CA 0.194 62.293 62.100 -0.001 0.000 0.894 20 T CB 0.355 69.223 68.868 -0.001 0.000 1.160 20 T HN 0.577 nan 8.240 nan 0.000 0.532 21 S N -0.695 115.005 115.700 -0.001 0.000 2.607 21 S HA 0.604 5.075 4.470 0.001 0.000 0.273 21 S C 0.655 175.254 174.600 -0.001 0.000 1.148 21 S CA -0.113 58.086 58.200 -0.001 0.000 0.833 21 S CB 1.464 64.663 63.200 -0.002 0.000 1.130 21 S HN 0.079 nan 8.310 nan 0.000 0.470 22 V N 1.675 121.588 119.914 -0.001 0.000 2.490 22 V HA -0.077 4.043 4.120 0.001 0.000 0.250 22 V C 1.982 178.075 176.094 -0.001 0.000 1.061 22 V CA 2.241 64.540 62.300 -0.001 0.000 1.064 22 V CB -0.593 31.230 31.823 -0.000 0.000 0.670 22 V HN 0.752 nan 8.190 nan 0.000 0.461 23 V N 0.448 120.361 119.914 -0.002 0.000 2.407 23 V HA -0.210 3.910 4.120 0.001 0.000 0.248 23 V C 2.325 178.416 176.094 -0.004 0.000 1.055 23 V CA 2.339 64.637 62.300 -0.003 0.000 1.049 23 V CB -0.756 31.065 31.823 -0.004 0.000 0.662 23 V HN 0.603 nan 8.190 nan 0.000 0.455 24 D N 0.075 120.473 120.400 -0.004 0.000 2.149 24 D HA -0.140 4.500 4.640 0.001 0.000 0.198 24 D C 2.138 178.436 176.300 -0.004 0.000 0.990 24 D CA 1.194 55.191 54.000 -0.005 0.000 0.839 24 D CB -0.207 40.591 40.800 -0.004 0.000 0.948 24 D HN 0.350 nan 8.370 nan 0.000 0.460 25 L N 0.299 121.521 121.223 -0.002 0.000 2.027 25 L HA -0.135 4.206 4.340 0.001 0.000 0.206 25 L C 2.581 179.452 176.870 0.003 0.000 1.074 25 L CA 0.654 55.494 54.840 -0.000 0.000 0.745 25 L CB -0.409 41.651 42.059 0.001 0.000 0.898 25 L HN -0.061 nan 8.230 nan 0.000 0.433 26 V N -0.114 119.801 119.914 0.002 0.000 2.343 26 V HA -0.280 3.840 4.120 0.001 0.000 0.247 26 V C 2.488 178.583 176.094 0.002 0.000 1.051 26 V CA 1.683 63.986 62.300 0.005 0.000 1.036 26 V CB -0.562 31.262 31.823 0.002 0.000 0.654 26 V HN 0.405 nan 8.190 nan 0.000 0.451 27 K N -0.353 120.044 120.400 -0.005 0.000 2.063 27 K HA -0.205 4.116 4.320 0.001 0.000 0.208 27 K C 2.150 178.744 176.600 -0.009 0.000 1.048 27 K CA 1.622 57.902 56.287 -0.012 0.000 0.928 27 K CB -0.418 32.074 32.500 -0.014 0.000 0.713 27 K HN 0.300 nan 8.250 nan 0.000 0.442 28 L N 0.833 122.054 121.223 -0.004 0.000 2.046 28 L HA -0.163 4.177 4.340 0.001 0.000 0.208 28 L C 2.370 179.252 176.870 0.020 0.000 1.077 28 L CA 1.626 56.465 54.840 -0.002 0.000 0.747 28 L CB -0.492 41.562 42.059 -0.007 0.000 0.896 28 L HN 0.023 nan 8.230 nan 0.000 0.432 29 S N -1.435 114.284 115.700 0.032 0.000 2.423 29 S HA -0.194 4.276 4.470 0.001 0.000 0.231 29 S C 1.656 176.353 174.600 0.161 0.000 1.014 29 S CA 1.468 59.712 58.200 0.073 0.000 0.965 29 S CB -0.349 62.883 63.200 0.053 0.000 0.785 29 S HN 0.697 nan 8.310 nan 0.000 0.495 30 D N 0.417 120.856 120.400 0.066 0.000 2.367 30 D HA 0.016 4.656 4.640 0.001 0.000 0.207 30 D C 2.068 178.240 176.300 -0.213 0.000 1.034 30 D CA 0.415 54.385 54.000 -0.051 0.000 0.861 30 D CB -0.130 40.629 40.800 -0.069 0.000 0.943 30 D HN 0.666 nan 8.370 nan 0.000 0.515 31 Q N -0.112 119.647 119.800 -0.068 0.000 2.364 31 Q HA -0.212 4.128 4.340 0.001 0.000 0.207 31 Q C 1.671 177.629 176.000 -0.071 0.000 0.970 31 Q CA 0.921 56.676 55.803 -0.080 0.000 0.888 31 Q CB -0.921 27.798 28.738 -0.032 0.000 0.951 31 Q HN 0.602 nan 8.270 nan 0.000 0.469 32 Y N 0.861 121.157 120.300 -0.006 0.000 2.241 32 Y HA -0.106 4.444 4.550 0.001 0.000 0.286 32 Y C 1.855 177.865 175.900 0.183 0.000 1.166 32 Y CA 1.136 59.270 58.100 0.057 0.000 1.203 32 Y CB -0.430 38.013 38.460 -0.028 0.000 0.977 32 Y HN -0.056 nan 8.280 nan 0.000 0.529 33 R N 0.440 120.597 120.500 -0.572 0.000 2.091 33 R HA -0.169 4.171 4.340 0.001 0.000 0.238 33 R C 2.200 178.430 176.300 -0.117 0.000 1.136 33 R CA 1.648 57.558 56.100 -0.317 0.000 0.959 33 R CB -0.379 29.675 30.300 -0.409 0.000 0.856 33 R HN 0.458 nan 8.270 nan 0.000 0.437 34 Q N 0.430 120.164 119.800 -0.109 0.000 2.124 34 Q HA -0.080 4.261 4.340 0.001 0.000 0.202 34 Q C 2.172 178.121 176.000 -0.084 0.000 0.977 34 Q CA 1.519 57.279 55.803 -0.072 0.000 0.850 34 Q CB -0.309 28.398 28.738 -0.052 0.000 0.901 34 Q HN 0.253 nan 8.270 nan 0.000 0.429 35 S N 1.425 117.082 115.700 -0.071 0.000 2.359 35 S HA -0.132 4.339 4.470 0.001 0.000 0.224 35 S C 2.065 176.304 174.600 -0.601 0.000 1.035 35 S CA 1.209 59.260 58.200 -0.249 0.000 1.018 35 S CB -0.307 62.895 63.200 0.003 0.000 0.876 35 S HN 0.551 nan 8.310 nan 0.000 0.448 36 A N 1.232 123.875 122.820 -0.296 0.000 1.930 36 A HA -0.001 4.319 4.320 0.001 0.000 0.217 36 A C 2.067 179.523 177.584 -0.212 0.000 1.175 36 A CA 1.030 52.828 52.037 -0.399 0.000 0.627 36 A CB -0.674 18.133 19.000 -0.322 0.000 0.815 36 A HN 0.482 nan 8.150 nan 0.000 0.443 37 I N -0.907 119.586 120.570 -0.129 0.000 2.179 37 I HA -0.236 3.935 4.170 0.001 0.000 0.242 37 I C 2.434 178.566 176.117 0.025 0.000 1.088 37 I CA 1.292 62.570 61.300 -0.036 0.000 1.357 37 I CB -0.285 37.699 38.000 -0.026 0.000 1.051 37 I HN 0.398 nan 8.210 nan 0.000 0.409 38 L N 0.521 121.741 121.223 -0.005 0.000 2.046 38 L HA -0.238 4.102 4.340 0.001 0.000 0.208 38 L C 2.480 179.451 176.870 0.168 0.000 1.077 38 L CA 2.011 56.912 54.840 0.102 0.000 0.747 38 L CB -0.885 41.230 42.059 0.093 0.000 0.896 38 L HN 0.252 nan 8.230 nan 0.000 0.432 39 H N -2.580 116.535 119.070 0.075 0.000 2.319 39 H HA -0.270 4.287 4.556 0.001 0.000 0.297 39 H C 2.024 177.286 175.328 -0.111 0.000 1.097 39 H CA 1.765 57.848 56.048 0.058 0.000 1.285 39 H CB -0.293 29.449 29.762 -0.033 0.000 1.368 39 H HN 0.498 nan 8.280 nan 0.000 0.495 40 Y N 1.416 121.661 120.300 -0.091 0.000 2.145 40 Y HA -0.209 4.341 4.550 0.001 0.000 0.286 40 Y C 2.563 178.347 175.900 -0.193 0.000 1.145 40 Y CA 1.089 59.069 58.100 -0.200 0.000 1.148 40 Y CB -0.597 37.727 38.460 -0.226 0.000 0.981 40 Y HN 0.149 nan 8.280 nan 0.000 0.507 41 A N -0.422 122.126 122.820 -0.452 0.000 1.933 41 A HA -0.127 4.194 4.320 0.001 0.000 0.218 41 A C 2.333 179.617 177.584 -0.500 0.000 1.175 41 A CA 2.007 53.658 52.037 -0.644 0.000 0.628 41 A CB -1.304 17.412 19.000 -0.473 0.000 0.814 41 A HN 0.365 nan 8.150 nan 0.000 0.444 42 V N -0.199 119.648 119.914 -0.111 0.000 2.307 42 V HA -0.219 3.902 4.120 0.001 0.000 0.245 42 V C 3.072 179.181 176.094 0.025 0.000 1.045 42 V CA 1.887 64.250 62.300 0.106 0.000 1.024 42 V CB -1.271 30.710 31.823 0.263 0.000 0.651 42 V HN 0.603 nan 8.190 nan 0.000 0.449 43 A N -0.385 122.396 122.820 -0.066 0.000 1.940 43 A HA -0.276 4.045 4.320 0.001 0.000 0.219 43 A C 1.911 179.391 177.584 -0.174 0.000 1.176 43 A CA 2.239 54.225 52.037 -0.085 0.000 0.631 43 A CB -0.569 18.260 19.000 -0.285 0.000 0.814 43 A HN 0.526 nan 8.150 nan 0.000 0.446 44 D N -1.023 119.117 120.400 -0.433 0.000 2.340 44 D HA 0.099 4.739 4.640 0.001 0.000 0.220 44 D C 0.047 176.239 176.300 -0.180 0.000 1.039 44 D CA 0.212 53.971 54.000 -0.402 0.000 0.866 44 D CB -0.147 40.139 40.800 -0.857 0.000 0.913 44 D HN 0.436 nan 8.370 nan 0.000 0.523 45 K N -0.702 119.621 120.400 -0.128 0.000 3.069 45 K HA -0.225 4.095 4.320 0.001 0.000 0.267 45 K C 1.048 177.656 176.600 0.013 0.000 1.082 45 K CA 0.006 56.297 56.287 0.007 0.000 0.782 45 K CB -1.376 31.167 32.500 0.072 0.000 1.230 45 K HN 0.145 nan 8.250 nan 0.000 0.488 46 L N -0.123 120.954 121.223 -0.244 0.000 2.079 46 L HA -0.109 4.231 4.340 0.001 0.000 0.210 46 L C 1.655 178.444 176.870 -0.135 0.000 1.081 46 L CA 1.855 56.550 54.840 -0.241 0.000 0.752 46 L CB -0.300 41.379 42.059 -0.635 0.000 0.896 46 L HN 0.300 nan 8.230 nan 0.000 0.433 47 F N -0.300 119.692 119.950 0.070 0.000 2.502 47 F HA -0.037 4.491 4.527 0.001 0.000 0.298 47 F C 2.064 177.899 175.800 0.059 0.000 1.111 47 F CA 0.677 58.721 58.000 0.072 0.000 1.445 47 F CB -0.986 38.063 39.000 0.082 0.000 1.081 47 F HN 0.170 nan 8.300 nan 0.000 0.558 48 D N 0.101 120.614 120.400 0.187 0.000 2.117 48 D HA -0.144 4.497 4.640 0.001 0.000 0.198 48 D C 2.259 178.605 176.300 0.077 0.000 0.982 48 D CA 0.793 54.851 54.000 0.096 0.000 0.828 48 D CB -0.372 40.454 40.800 0.043 0.000 0.967 48 D HN 0.131 nan 8.370 nan 0.000 0.464 49 L N 0.557 121.832 121.223 0.087 0.000 2.017 49 L HA -0.091 4.250 4.340 0.001 0.000 0.208 49 L C 1.911 178.832 176.870 0.085 0.000 1.073 49 L CA 1.750 56.624 54.840 0.056 0.000 0.745 49 L CB -0.973 41.122 42.059 0.061 0.000 0.894 49 L HN 0.131 nan 8.230 nan 0.000 0.432 50 T N -3.927 110.711 114.554 0.140 0.000 3.252 50 T HA -0.009 4.341 4.350 0.001 0.000 0.250 50 T C 1.479 176.263 174.700 0.141 0.000 1.123 50 T CA 0.145 62.341 62.100 0.159 0.000 1.006 50 T CB -0.280 68.724 68.868 0.226 0.000 0.992 50 T HN 0.453 nan 8.240 nan 0.000 0.547 51 Q N 0.996 120.861 119.800 0.109 0.000 2.226 51 Q HA -0.014 4.326 4.340 0.001 0.000 0.204 51 Q C 0.297 176.328 176.000 0.052 0.000 0.975 51 Q CA 0.850 56.696 55.803 0.071 0.000 0.866 51 Q CB -0.007 28.758 28.738 0.046 0.000 0.915 51 Q HN 0.457 nan 8.270 nan 0.000 0.440 52 T N -0.065 114.520 114.554 0.051 0.000 2.824 52 T HA 0.418 4.768 4.350 0.001 0.000 0.280 52 T C -0.070 174.665 174.700 0.058 0.000 0.995 52 T CA -0.569 61.555 62.100 0.040 0.000 1.009 52 T CB 1.579 70.462 68.868 0.024 0.000 0.955 52 T HN 0.242 nan 8.240 nan 0.000 0.452 53 G N 3.165 111.996 108.800 0.052 0.000 2.305 53 G HA2 0.351 4.312 3.960 0.001 0.000 0.243 53 G HA3 0.351 4.312 3.960 0.001 0.000 0.243 53 G C -0.247 174.699 174.900 0.076 0.000 1.288 53 G CA -0.380 44.761 45.100 0.068 0.000 0.901 53 G HN 0.427 nan 8.290 nan 0.000 0.516 54 R N 1.344 121.917 120.500 0.122 0.000 2.621 54 R HA 0.417 4.757 4.340 0.001 0.000 0.292 54 R C 0.429 176.835 176.300 0.177 0.000 0.969 54 R CA -0.694 55.476 56.100 0.118 0.000 0.887 54 R CB 1.262 31.627 30.300 0.107 0.000 1.180 54 R HN 0.715 nan 8.270 nan 0.000 0.450 55 T N -1.049 113.584 114.554 0.132 0.000 2.868 55 T HA 0.204 4.554 4.350 0.001 0.000 0.292 55 T C -1.708 173.077 174.700 0.143 0.000 1.028 55 T CA -1.363 60.835 62.100 0.164 0.000 1.059 55 T CB 1.012 69.940 68.868 0.101 0.000 0.991 55 T HN 0.154 nan 8.240 nan 0.000 0.531 56 P HA -0.064 nan 4.420 nan 0.000 0.216 56 P C 1.728 179.051 177.300 0.039 0.000 1.150 56 P CA 1.589 64.707 63.100 0.030 0.000 0.837 56 P CB -0.351 31.358 31.700 0.015 0.000 0.786 57 A N 0.017 122.869 122.820 0.053 0.000 1.917 57 A HA -0.282 4.038 4.320 0.001 0.000 0.219 57 A C 2.154 179.759 177.584 0.035 0.000 1.182 57 A CA 2.006 54.068 52.037 0.041 0.000 0.633 57 A CB -1.327 17.696 19.000 0.040 0.000 0.819 57 A HN 0.206 nan 8.150 nan 0.000 0.448 58 E N -0.580 119.644 120.200 0.039 0.000 2.077 58 E HA -0.112 4.238 4.350 0.001 0.000 0.193 58 E C 2.000 178.614 176.600 0.024 0.000 0.989 58 E CA 1.267 57.682 56.400 0.026 0.000 0.800 58 E CB -0.270 29.448 29.700 0.031 0.000 0.746 58 E HN 0.399 nan 8.360 nan 0.000 0.452 59 V N 1.377 121.322 119.914 0.052 0.000 2.343 59 V HA -0.290 3.830 4.120 0.001 0.000 0.247 59 V C 2.309 178.486 176.094 0.140 0.000 1.051 59 V CA 1.877 64.238 62.300 0.101 0.000 1.036 59 V CB -0.756 31.124 31.823 0.096 0.000 0.654 59 V HN 0.334 nan 8.190 nan 0.000 0.451 60 A N 0.002 122.873 122.820 0.086 0.000 1.902 60 A HA -0.105 4.216 4.320 0.001 0.000 0.217 60 A C 2.434 180.058 177.584 0.067 0.000 1.181 60 A CA 2.092 54.178 52.037 0.082 0.000 0.623 60 A CB -0.795 18.231 19.000 0.043 0.000 0.818 60 A HN 0.570 nan 8.150 nan 0.000 0.443 61 A N -0.481 122.357 122.820 0.031 0.000 1.902 61 A HA -0.071 4.250 4.320 0.001 0.000 0.217 61 A C 2.441 180.008 177.584 -0.029 0.000 1.181 61 A CA 2.088 54.127 52.037 0.004 0.000 0.623 61 A CB -0.881 18.116 19.000 -0.006 0.000 0.818 61 A HN 0.462 nan 8.150 nan 0.000 0.443 62 S N -1.057 114.600 115.700 -0.072 0.000 2.368 62 S HA -0.075 4.396 4.470 0.001 0.000 0.225 62 S C 1.169 175.589 174.600 -0.300 0.000 1.030 62 S CA 1.422 59.481 58.200 -0.234 0.000 0.999 62 S CB -0.385 62.594 63.200 -0.368 0.000 0.844 62 S HN 0.543 nan 8.310 nan 0.000 0.459 63 F N 1.296 121.238 119.950 -0.013 0.000 2.664 63 F HA 0.389 4.917 4.527 0.001 0.000 0.303 63 F C 1.536 177.333 175.800 -0.005 0.000 1.092 63 F CA 0.030 58.025 58.000 -0.008 0.000 1.305 63 F CB -0.323 38.675 39.000 -0.003 0.000 1.054 63 F HN 0.289 nan 8.300 nan 0.000 0.565 67 E N 3.328 123.533 120.200 0.009 0.000 2.070 67 E HA -0.187 4.163 4.350 0.001 0.000 0.197 67 E C 1.973 178.580 176.600 0.010 0.000 1.004 67 E CA 2.343 58.751 56.400 0.013 0.000 0.805 67 E CB -0.012 29.701 29.700 0.021 0.000 0.744 67 E HN 1.003 nan 8.360 nan 0.000 0.451 68 G N 1.283 110.090 108.800 0.011 0.000 2.442 68 G HA2 -0.274 3.687 3.960 0.001 0.000 0.219 68 G HA3 -0.274 3.687 3.960 0.001 0.000 0.219 68 G C 1.707 176.610 174.900 0.004 0.000 1.141 68 G CA 1.089 46.199 45.100 0.016 0.000 0.763 68 G HN 0.287 nan 8.290 nan 0.000 0.554 69 K N 0.546 120.937 120.400 -0.015 0.000 2.103 69 K HA 0.152 4.472 4.320 0.001 0.000 0.204 69 K C 2.932 179.499 176.600 -0.056 0.000 1.052 69 K CA 0.793 57.057 56.287 -0.037 0.000 0.945 69 K CB -0.165 32.303 32.500 -0.053 0.000 0.722 69 K HN 0.260 nan 8.250 nan 0.000 0.443 70 A N 1.820 124.609 122.820 -0.051 0.000 1.933 70 A HA -0.114 4.207 4.320 0.001 0.000 0.218 70 A C 2.401 179.912 177.584 -0.122 0.000 1.175 70 A CA 1.805 53.795 52.037 -0.078 0.000 0.628 70 A CB -0.603 18.373 19.000 -0.040 0.000 0.814 70 A HN 0.320 nan 8.150 nan 0.000 0.444 71 A N -0.045 122.735 122.820 -0.067 0.000 1.902 71 A HA -0.064 4.256 4.320 0.001 0.000 0.217 71 A C 2.095 179.691 177.584 0.020 0.000 1.181 71 A CA 1.477 53.480 52.037 -0.057 0.000 0.623 71 A CB -0.583 18.473 19.000 0.094 0.000 0.818 71 A HN 0.499 nan 8.150 nan 0.000 0.443 72 I N -0.828 119.768 120.570 0.044 0.000 2.226 72 I HA -0.230 3.941 4.170 0.001 0.000 0.245 72 I C 2.431 178.547 176.117 -0.002 0.000 1.100 72 I CA 1.216 62.554 61.300 0.062 0.000 1.374 72 I CB -0.273 37.736 38.000 0.014 0.000 1.057 72 I HN 0.409 nan 8.210 nan 0.000 0.413 73 L N 0.733 121.908 121.223 -0.078 0.000 2.017 73 L HA -0.175 4.166 4.340 0.001 0.000 0.208 73 L C 2.291 179.066 176.870 -0.159 0.000 1.073 73 L CA 1.856 56.632 54.840 -0.106 0.000 0.745 73 L CB -0.470 41.512 42.059 -0.129 0.000 0.894 73 L HN 0.116 nan 8.230 nan 0.000 0.432 74 L N -1.219 119.801 121.223 -0.338 0.000 2.083 74 L HA -0.241 4.099 4.340 0.001 0.000 0.209 74 L C 2.497 179.071 176.870 -0.493 0.000 1.083 74 L CA 1.464 55.904 54.840 -0.668 0.000 0.752 74 L CB -0.752 40.475 42.059 -1.387 0.000 0.899 74 L HN 0.396 nan 8.230 nan 0.000 0.433 75 H N -0.722 118.252 119.070 -0.160 0.000 2.353 75 H HA -0.127 4.429 4.556 0.001 0.000 0.300 75 H C 2.298 177.670 175.328 0.073 0.000 1.090 75 H CA 1.260 57.367 56.048 0.098 0.000 1.327 75 H CB -0.043 29.783 29.762 0.107 0.000 1.383 75 H HN 0.375 nan 8.280 nan 0.000 0.508 76 A N 0.678 123.569 122.820 0.119 0.000 1.933 76 A HA -0.115 4.206 4.320 0.001 0.000 0.218 76 A C 2.259 179.891 177.584 0.079 0.000 1.175 76 A CA 1.195 53.279 52.037 0.077 0.000 0.628 76 A CB -0.641 18.376 19.000 0.029 0.000 0.814 76 A HN 0.321 nan 8.150 nan 0.000 0.444 77 L N -0.921 120.343 121.223 0.068 0.000 2.141 77 L HA -0.139 4.202 4.340 0.001 0.000 0.209 77 L C 3.045 180.009 176.870 0.156 0.000 1.094 77 L CA 0.851 55.762 54.840 0.119 0.000 0.763 77 L CB -0.514 41.625 42.059 0.133 0.000 0.908 77 L HN 0.434 nan 8.230 nan 0.000 0.437 78 A N 0.224 123.161 122.820 0.195 0.000 1.902 78 A HA -0.140 4.180 4.320 0.001 0.000 0.217 78 A C 2.531 180.210 177.584 0.157 0.000 1.181 78 A CA 1.631 53.807 52.037 0.233 0.000 0.623 78 A CB -0.617 18.603 19.000 0.367 0.000 0.818 78 A HN 0.378 nan 8.150 nan 0.000 0.443 79 A N -0.406 122.500 122.820 0.144 0.000 1.969 79 A HA 0.038 4.358 4.320 0.001 0.000 0.218 79 A C 1.969 179.595 177.584 0.071 0.000 1.169 79 A CA 1.291 53.387 52.037 0.098 0.000 0.635 79 A CB -0.523 18.529 19.000 0.086 0.000 0.810 79 A HN 0.466 nan 8.150 nan 0.000 0.445 80 L N -1.127 120.140 121.223 0.073 0.000 2.552 80 L HA 0.116 4.456 4.340 0.001 0.000 0.227 80 L C 1.688 178.589 176.870 0.052 0.000 1.146 80 L CA 0.566 55.440 54.840 0.056 0.000 0.858 80 L CB -0.306 41.789 42.059 0.060 0.000 0.969 80 L HN 0.585 nan 8.230 nan 0.000 0.451 81 G N -0.180 108.658 108.800 0.063 0.000 2.136 81 G HA2 -0.283 3.678 3.960 0.001 0.000 0.242 81 G HA3 -0.283 3.678 3.960 0.001 0.000 0.242 81 G C 0.707 175.627 174.900 0.034 0.000 0.989 81 G CA 0.356 45.485 45.100 0.049 0.000 0.682 81 G HN 0.345 nan 8.290 nan 0.000 0.522 82 L N -1.169 120.084 121.223 0.049 0.000 2.307 82 L HA 0.437 4.777 4.340 0.001 0.000 0.211 82 L C 1.312 178.212 176.870 0.050 0.000 1.099 82 L CA 0.622 55.457 54.840 -0.009 0.000 0.816 82 L CB -0.015 42.058 42.059 0.025 0.000 0.952 82 L HN 0.226 nan 8.230 nan 0.000 0.455 83 L N -1.274 120.039 121.223 0.150 0.000 2.350 83 L HA 0.483 4.824 4.340 0.001 0.000 0.260 83 L C -0.648 176.323 176.870 0.168 0.000 1.015 83 L CA -0.506 54.458 54.840 0.206 0.000 0.821 83 L CB 2.320 44.587 42.059 0.346 0.000 1.370 83 L HN -0.243 nan 8.230 nan 0.000 0.416 84 T N 0.673 115.304 114.554 0.127 0.000 2.797 84 T HA 0.265 4.615 4.350 0.001 0.000 0.279 84 T C -0.396 174.274 174.700 -0.049 0.000 0.991 84 T CA -0.607 61.522 62.100 0.048 0.000 0.979 84 T CB 1.645 70.523 68.868 0.016 0.000 0.943 84 T HN 0.351 nan 8.240 nan 0.000 0.444 85 K N 2.930 123.224 120.400 -0.178 0.000 2.263 85 K HA 0.183 4.504 4.320 0.001 0.000 0.282 85 K C -0.431 176.002 176.600 -0.278 0.000 1.089 85 K CA -0.239 55.743 56.287 -0.508 0.000 0.907 85 K CB 0.392 32.527 32.500 -0.609 0.000 1.148 85 K HN 0.597 nan 8.250 nan 0.000 0.470 86 E N 3.386 123.442 120.200 -0.240 0.000 2.103 86 E HA 0.188 4.538 4.350 0.001 0.000 0.254 86 E C 0.530 177.054 176.600 -0.126 0.000 0.940 86 E CA -0.351 55.971 56.400 -0.130 0.000 0.771 86 E CB 1.180 30.834 29.700 -0.077 0.000 1.153 86 E HN 0.978 nan 8.360 nan 0.000 0.428 87 G N 4.477 113.211 108.800 -0.110 0.000 2.601 87 G HA2 -0.419 3.541 3.960 0.001 0.000 0.306 87 G HA3 -0.419 3.541 3.960 0.001 0.000 0.306 87 G C 0.704 175.541 174.900 -0.105 0.000 1.172 87 G CA 0.533 45.585 45.100 -0.081 0.000 0.966 87 G HN 0.668 nan 8.290 nan 0.000 0.542 88 D N 1.618 121.975 120.400 -0.073 0.000 2.350 88 D HA 0.548 5.188 4.640 0.001 0.000 0.213 88 D C 1.020 177.283 176.300 -0.062 0.000 1.031 88 D CA 1.286 55.260 54.000 -0.044 0.000 0.861 88 D CB -0.097 40.707 40.800 0.007 0.000 0.926 88 D HN 1.240 nan 8.370 nan 0.000 0.520 89 A N -0.046 122.700 122.820 -0.124 0.000 2.350 89 A HA 0.598 4.918 4.320 0.001 0.000 0.324 89 A C -1.207 176.261 177.584 -0.192 0.000 1.118 89 A CA -0.720 51.287 52.037 -0.050 0.000 0.783 89 A CB 0.904 19.904 19.000 0.000 0.000 1.236 89 A HN 0.029 nan 8.150 nan 0.000 0.457 90 F N 1.054 121.007 119.950 0.005 0.000 2.420 90 F HA 0.696 5.224 4.527 0.001 0.000 0.342 90 F C 0.743 176.567 175.800 0.041 0.000 1.113 90 F CA -0.013 57.996 58.000 0.016 0.000 1.059 90 F CB 1.683 40.685 39.000 0.003 0.000 1.128 90 F HN 0.663 nan 8.300 nan 0.000 0.475 91 R N 1.534 122.147 120.500 0.187 0.000 2.771 91 R HA 0.418 4.758 4.340 0.001 0.000 0.274 91 R C -0.938 175.447 176.300 0.141 0.000 0.987 91 R CA -1.035 55.148 56.100 0.139 0.000 0.908 91 R CB 1.219 31.561 30.300 0.069 0.000 1.213 91 R HN 0.558 nan 8.270 nan 0.000 0.468 92 N N 1.289 120.065 118.700 0.126 0.000 2.407 92 N HA -0.024 4.716 4.740 0.001 0.000 0.250 92 N C -0.256 175.277 175.510 0.038 0.000 1.236 92 N CA 0.471 53.570 53.050 0.083 0.000 0.879 92 N CB 0.804 39.324 38.487 0.056 0.000 1.088 92 N HN 0.616 nan 8.380 nan 0.000 0.450 93 T N -1.956 112.605 114.554 0.012 0.000 2.726 93 T HA 0.374 4.724 4.350 0.001 0.000 0.294 93 T C 1.450 176.142 174.700 -0.012 0.000 1.013 93 T CA -0.267 61.835 62.100 0.004 0.000 0.996 93 T CB 0.679 69.549 68.868 0.004 0.000 1.016 93 T HN 0.433 nan 8.240 nan 0.000 0.529 94 A N 0.473 123.290 122.820 -0.005 0.000 1.908 94 A HA -0.015 4.305 4.320 0.001 0.000 0.218 94 A C 2.189 179.765 177.584 -0.014 0.000 1.181 94 A CA 1.685 53.714 52.037 -0.013 0.000 0.627 94 A CB -1.110 17.888 19.000 -0.003 0.000 0.818 94 A HN 0.834 nan 8.150 nan 0.000 0.445 95 L N -0.267 120.971 121.223 0.025 0.000 1.989 95 L HA -0.156 4.184 4.340 0.001 0.000 0.211 95 L C 2.564 179.475 176.870 0.069 0.000 1.071 95 L CA 2.888 57.790 54.840 0.103 0.000 0.749 95 L CB -1.063 41.049 42.059 0.088 0.000 0.890 95 L HN 0.388 nan 8.230 nan 0.000 0.431 96 T N -0.957 113.560 114.554 -0.061 0.000 2.684 96 T HA -0.232 4.118 4.350 0.001 0.000 0.267 96 T C 1.746 176.381 174.700 -0.107 0.000 1.036 96 T CA 1.563 63.544 62.100 -0.199 0.000 1.148 96 T CB -0.276 68.361 68.868 -0.385 0.000 0.863 96 T HN 0.361 nan 8.240 nan 0.000 0.436 97 E N 1.180 121.338 120.200 -0.071 0.000 2.085 97 E HA -0.137 4.214 4.350 0.001 0.000 0.194 97 E C 2.251 178.799 176.600 -0.086 0.000 0.994 97 E CA 1.379 57.750 56.400 -0.050 0.000 0.801 97 E CB -0.160 29.515 29.700 -0.042 0.000 0.743 97 E HN 0.427 nan 8.360 nan 0.000 0.453 98 R N -1.669 118.727 120.500 -0.174 0.000 2.062 98 R HA -0.096 4.244 4.340 0.001 0.000 0.229 98 R C 1.502 177.559 176.300 -0.405 0.000 1.128 98 R CA 1.480 57.349 56.100 -0.384 0.000 0.960 98 R CB -0.175 29.710 30.300 -0.692 0.000 0.855 98 R HN 0.258 nan 8.270 nan 0.000 0.432 99 Y N -0.940 119.378 120.300 0.031 0.000 2.481 99 Y HA 0.251 4.802 4.550 0.001 0.000 0.258 99 Y C 1.142 177.120 175.900 0.130 0.000 1.103 99 Y CA 0.138 58.271 58.100 0.055 0.000 1.287 99 Y CB 0.709 39.169 38.460 0.001 0.000 1.108 99 Y HN -0.021 nan 8.280 nan 0.000 0.529 100 L N -0.147 121.222 121.223 0.243 0.000 3.016 100 L HA 0.236 4.576 4.340 0.001 0.000 0.267 100 L C 0.245 177.366 176.870 0.419 0.000 1.182 100 L CA -0.107 54.925 54.840 0.320 0.000 0.997 100 L CB 0.268 42.334 42.059 0.010 0.000 1.354 100 L HN -0.003 nan 8.230 nan 0.000 0.569 101 T N -4.058 110.646 114.554 0.250 0.000 2.829 101 T HA 0.195 4.545 4.350 0.001 0.000 0.282 101 T C 1.300 175.803 174.700 -0.329 0.000 0.990 101 T CA -0.030 62.097 62.100 0.044 0.000 1.028 101 T CB 1.680 70.558 68.868 0.017 0.000 0.951 101 T HN 0.212 nan 8.240 nan 0.000 0.460 102 T N -0.961 113.261 114.554 -0.552 0.000 2.962 102 T HA -0.127 4.224 4.350 0.001 0.000 0.270 102 T C 1.802 176.174 174.700 -0.547 0.000 1.088 102 T CA 1.375 62.856 62.100 -1.031 0.000 1.127 102 T CB -1.028 67.511 68.868 -0.548 0.000 0.883 102 T HN 0.833 nan 8.240 nan 0.000 0.493 103 T N -0.888 113.502 114.554 -0.274 0.000 3.107 103 T HA 0.244 4.594 4.350 0.001 0.000 0.249 103 T C 0.936 175.581 174.700 -0.091 0.000 1.096 103 T CA -0.033 61.980 62.100 -0.145 0.000 1.012 103 T CB -0.186 68.626 68.868 -0.094 0.000 0.977 103 T HN 0.348 nan 8.240 nan 0.000 0.527 104 S N 0.494 116.147 115.700 -0.079 0.000 2.565 104 S HA 0.569 5.039 4.470 0.001 0.000 0.276 104 S C 1.694 176.304 174.600 0.017 0.000 1.326 104 S CA -0.140 58.045 58.200 -0.026 0.000 1.045 104 S CB 0.646 63.838 63.200 -0.015 0.000 0.918 104 S HN 0.486 nan 8.310 nan 0.000 0.505 105 A N 3.602 126.421 122.820 -0.002 0.000 2.024 105 A HA -0.046 4.275 4.320 0.001 0.000 0.220 105 A C 1.305 178.917 177.584 0.046 0.000 1.164 105 A CA 1.551 53.597 52.037 0.015 0.000 0.643 105 A CB -0.320 18.675 19.000 -0.008 0.000 0.806 105 A HN 0.856 nan 8.150 nan 0.000 0.451 106 D N -2.140 118.283 120.400 0.038 0.000 2.368 106 D HA 0.108 4.749 4.640 0.001 0.000 0.218 106 D C -0.191 176.231 176.300 0.204 0.000 1.112 106 D CA -0.331 53.719 54.000 0.083 0.000 0.834 106 D CB -0.267 40.502 40.800 -0.051 0.000 0.953 106 D HN 0.440 nan 8.370 nan 0.000 0.505 107 Y N 2.224 122.553 120.300 0.048 0.000 2.881 107 Y HA -0.119 4.432 4.550 0.001 0.000 0.335 107 Y C 1.367 177.329 175.900 0.104 0.000 1.263 107 Y CA -0.044 58.104 58.100 0.081 0.000 1.572 107 Y CB 0.285 38.775 38.460 0.050 0.000 1.237 107 Y HN 0.014 nan 8.280 nan 0.000 0.568 108 I N 2.939 123.370 120.570 -0.231 0.000 3.891 108 I HA 0.349 4.519 4.170 0.001 0.000 0.331 108 I C 1.646 177.473 176.117 -0.483 0.000 1.406 108 I CA 0.357 61.506 61.300 -0.252 0.000 1.139 108 I CB -0.210 37.739 38.000 -0.085 0.000 1.056 108 I HN 0.732 nan 8.210 nan 0.000 0.399 109 G N 2.898 110.983 108.800 -1.193 0.000 2.556 109 G HA2 -0.199 3.762 3.960 0.001 0.000 0.220 109 G HA3 -0.199 3.762 3.960 0.001 0.000 0.220 109 G C -0.518 174.196 174.900 -0.310 0.000 1.156 109 G CA 1.339 45.912 45.100 -0.877 0.000 0.766 109 G HN 0.414 nan 8.290 nan 0.000 0.583 110 P HA 0.030 nan 4.420 nan 0.000 0.219 110 P C 1.922 179.174 177.300 -0.081 0.000 1.150 110 P CA 0.552 63.584 63.100 -0.112 0.000 0.814 110 P CB -0.030 31.620 31.700 -0.084 0.000 0.787 111 I N -1.077 119.445 120.570 -0.081 0.000 2.142 111 I HA -0.218 3.953 4.170 0.001 0.000 0.240 111 I C 2.170 178.294 176.117 0.012 0.000 1.078 111 I CA 1.419 62.720 61.300 0.001 0.000 1.343 111 I CB -0.845 37.151 38.000 -0.007 0.000 1.046 111 I HN -0.183 nan 8.210 nan 0.000 0.405 112 V N 0.641 120.526 119.914 -0.048 0.000 2.343 112 V HA -0.303 3.818 4.120 0.001 0.000 0.247 112 V C 2.470 178.392 176.094 -0.286 0.000 1.051 112 V CA 2.158 64.443 62.300 -0.024 0.000 1.036 112 V CB -0.701 31.168 31.823 0.077 0.000 0.654 112 V HN 0.492 nan 8.190 nan 0.000 0.451 113 E N -0.080 119.862 120.200 -0.431 0.000 2.051 113 E HA -0.318 4.032 4.350 0.001 0.000 0.192 113 E C 2.253 178.485 176.600 -0.613 0.000 0.991 113 E CA 1.731 57.560 56.400 -0.951 0.000 0.799 113 E CB -0.231 29.181 29.700 -0.479 0.000 0.748 113 E HN 0.789 nan 8.360 nan 0.000 0.449 114 H N 0.492 119.408 119.070 -0.257 0.000 2.352 114 H HA -0.125 4.431 4.556 0.001 0.000 0.299 114 H C 2.028 177.365 175.328 0.015 0.000 1.097 114 H CA 2.427 58.458 56.048 -0.029 0.000 1.311 114 H CB -0.042 29.788 29.762 0.113 0.000 1.377 114 H HN 0.220 nan 8.280 nan 0.000 0.504 115 Q N -0.862 118.839 119.800 -0.164 0.000 2.079 115 Q HA -0.160 4.180 4.340 0.001 0.000 0.200 115 Q C 2.078 178.008 176.000 -0.117 0.000 0.974 115 Q CA 1.589 57.323 55.803 -0.114 0.000 0.840 115 Q CB -0.259 28.515 28.738 0.060 0.000 0.898 115 Q HN 0.800 nan 8.270 nan 0.000 0.430 116 Y N -0.943 119.139 120.300 -0.363 0.000 2.439 116 Y HA 0.051 4.601 4.550 0.001 0.000 0.292 116 Y C 1.463 177.348 175.900 -0.025 0.000 1.130 116 Y CA 0.469 58.339 58.100 -0.383 0.000 1.254 116 Y CB -0.599 37.444 38.460 -0.695 0.000 1.000 116 Y HN -0.040 nan 8.280 nan 0.000 0.554 117 L N 0.384 121.669 121.223 0.104 0.000 2.465 117 L HA -0.097 4.244 4.340 0.001 0.000 0.224 117 L C 1.875 178.850 176.870 0.176 0.000 1.145 117 L CA 1.020 55.969 54.840 0.181 0.000 0.834 117 L CB -0.422 41.707 42.059 0.117 0.000 0.944 117 L HN 0.334 nan 8.230 nan 0.000 0.451 118 Q N -1.302 118.588 119.800 0.149 0.000 2.425 118 Q HA -0.129 4.211 4.340 0.001 0.000 0.204 118 Q C 1.792 177.960 176.000 0.280 0.000 0.933 118 Q CA 0.125 56.041 55.803 0.188 0.000 0.939 118 Q CB 0.033 28.898 28.738 0.211 0.000 1.044 118 Q HN 0.579 nan 8.270 nan 0.000 0.513 119 W N 2.109 123.478 121.300 0.116 0.000 2.318 119 W HA -0.242 4.418 4.660 0.001 0.000 0.313 119 W C 0.318 176.871 176.519 0.057 0.000 1.221 119 W CA 1.693 59.108 57.345 0.117 0.000 1.266 119 W CB 0.165 29.700 29.460 0.124 0.000 1.150 119 W HN 0.191 nan 8.180 nan 0.000 0.496 120 D N -0.276 120.237 120.400 0.188 0.000 2.347 120 D HA -0.112 4.528 4.640 0.001 0.000 0.215 120 D C 1.467 177.607 176.300 -0.266 0.000 0.976 120 D CA 0.731 54.724 54.000 -0.013 0.000 0.884 120 D CB -0.435 40.392 40.800 0.045 0.000 0.915 120 D HN 0.203 nan 8.370 nan 0.000 0.526 121 N N -0.290 118.199 118.700 -0.351 0.000 2.250 121 N HA -0.104 4.637 4.740 0.001 0.000 0.181 121 N C 1.528 176.660 175.510 -0.629 0.000 1.017 121 N CA 0.527 53.093 53.050 -0.806 0.000 0.866 121 N CB -0.482 37.602 38.487 -0.672 0.000 0.985 121 N HN 0.309 nan 8.380 nan 0.000 0.429 122 W N 1.383 122.465 121.300 -0.363 0.000 2.363 122 W HA 0.008 4.669 4.660 0.000 0.000 0.296 122 W C -0.669 175.681 176.519 -0.282 0.000 1.212 122 W CA 0.664 57.828 57.345 -0.302 0.000 1.260 122 W CB -1.296 27.969 29.460 -0.326 0.000 1.131 122 W HN 0.181 nan 8.180 nan 0.000 0.530 123 P HA -0.057 nan 4.420 nan 0.000 0.242 123 P C 0.512 177.724 177.300 -0.147 0.000 1.197 123 P CA 1.178 64.189 63.100 -0.149 0.000 0.765 123 P CB 0.021 31.617 31.700 -0.173 0.000 0.936 124 R N -0.886 119.488 120.500 -0.209 0.000 2.426 124 R HA 0.251 4.592 4.340 0.001 0.000 0.263 124 R C 1.625 177.865 176.300 -0.101 0.000 0.961 124 R CA -0.240 55.770 56.100 -0.150 0.000 1.086 124 R CB -0.498 29.683 30.300 -0.198 0.000 1.186 124 R HN 0.230 nan 8.270 nan 0.000 0.537 125 L N 0.038 121.179 121.223 -0.137 0.000 2.051 125 L HA -0.227 4.114 4.340 0.001 0.000 0.214 125 L C 2.445 179.275 176.870 -0.068 0.000 1.076 125 L CA 1.785 56.551 54.840 -0.123 0.000 0.758 125 L CB -0.626 41.375 42.059 -0.096 0.000 0.890 125 L HN 0.407 nan 8.230 nan 0.000 0.433 126 G N -0.827 107.944 108.800 -0.049 0.000 2.440 126 G HA2 -0.256 3.705 3.960 0.001 0.000 0.218 126 G HA3 -0.256 3.705 3.960 0.001 0.000 0.218 126 G C 1.407 176.293 174.900 -0.022 0.000 1.154 126 G CA 0.810 45.891 45.100 -0.033 0.000 0.767 126 G HN 0.445 nan 8.290 nan 0.000 0.552 127 E N 0.015 120.209 120.200 -0.010 0.000 2.047 127 E HA -0.036 4.315 4.350 0.001 0.000 0.191 127 E C 2.528 179.126 176.600 -0.003 0.000 0.987 127 E CA 0.609 57.013 56.400 0.006 0.000 0.799 127 E CB -0.152 29.575 29.700 0.045 0.000 0.752 127 E HN 0.489 nan 8.360 nan 0.000 0.449 128 I N 1.054 121.626 120.570 0.003 0.000 2.208 128 I HA -0.290 3.881 4.170 0.001 0.000 0.245 128 I C 2.267 178.355 176.117 -0.049 0.000 1.097 128 I CA 1.062 62.343 61.300 -0.032 0.000 1.363 128 I CB -0.219 37.753 38.000 -0.046 0.000 1.051 128 I HN 0.098 nan 8.210 nan 0.000 0.413 129 L N 0.086 121.281 121.223 -0.046 0.000 2.201 129 L HA -0.133 4.208 4.340 0.001 0.000 0.212 129 L C 2.240 179.092 176.870 -0.031 0.000 1.105 129 L CA 1.255 56.070 54.840 -0.041 0.000 0.775 129 L CB -0.353 41.683 42.059 -0.038 0.000 0.913 129 L HN 0.162 nan 8.230 nan 0.000 0.440 130 R N -1.437 119.046 120.500 -0.027 0.000 2.334 130 R HA 0.131 4.471 4.340 0.001 0.000 0.216 130 R C 0.486 176.773 176.300 -0.023 0.000 0.905 130 R CA -0.104 55.983 56.100 -0.022 0.000 1.064 130 R CB 0.491 30.780 30.300 -0.018 0.000 1.046 130 R HN 0.023 nan 8.270 nan 0.000 0.508 131 S N 0.458 116.139 115.700 -0.031 0.000 2.437 131 S HA 0.157 4.627 4.470 0.001 0.000 0.305 131 S C 0.635 175.219 174.600 -0.027 0.000 1.109 131 S CA -0.668 57.510 58.200 -0.037 0.000 1.099 131 S CB 1.412 64.575 63.200 -0.062 0.000 1.004 131 S HN 0.170 nan 8.310 nan 0.000 0.475 132 E N 2.723 122.914 120.200 -0.015 0.000 2.435 132 E HA 0.014 4.364 4.350 0.001 0.000 0.195 132 E C 0.167 176.767 176.600 0.001 0.000 1.029 132 E CA 0.448 56.854 56.400 0.011 0.000 0.865 132 E CB 0.205 29.916 29.700 0.018 0.000 0.833 132 E HN 0.658 nan 8.360 nan 0.000 0.510 133 K N 0.764 121.139 120.400 -0.043 0.000 2.281 133 K HA 0.477 4.797 4.320 0.001 0.000 0.242 133 K C -2.969 173.553 176.600 -0.130 0.000 0.971 133 K CA -2.490 53.752 56.287 -0.076 0.000 0.834 133 K CB 1.217 33.680 32.500 -0.061 0.000 1.181 133 K HN -0.341 nan 8.250 nan 0.000 0.435 134 P HA 0.042 nan 4.420 nan 0.000 0.269 134 P C -0.705 176.442 177.300 -0.254 0.000 1.209 134 P CA -0.113 62.855 63.100 -0.221 0.000 0.776 134 P CB 0.428 32.006 31.700 -0.204 0.000 0.876 135 L N 1.474 122.454 121.223 -0.405 0.000 2.387 135 L HA 0.450 4.790 4.340 0.001 0.000 0.266 135 L C 1.816 178.373 176.870 -0.523 0.000 1.059 135 L CA -0.761 53.773 54.840 -0.509 0.000 0.801 135 L CB 0.658 42.234 42.059 -0.805 0.000 1.223 135 L HN 0.340 nan 8.230 nan 0.000 0.456 136 A N 1.222 123.828 122.820 -0.358 0.000 1.972 136 A HA -0.186 4.134 4.320 0.001 0.000 0.219 136 A C 1.699 179.205 177.584 -0.130 0.000 1.169 136 A CA 1.626 53.565 52.037 -0.164 0.000 0.635 136 A CB -0.660 18.316 19.000 -0.040 0.000 0.810 136 A HN 0.752 nan 8.150 nan 0.000 0.446 137 F N -0.479 119.438 119.950 -0.055 0.000 2.710 137 F HA 0.269 4.797 4.527 0.001 0.000 0.298 137 F C 0.850 176.569 175.800 -0.134 0.000 1.137 137 F CA -0.474 57.489 58.000 -0.062 0.000 1.444 137 F CB -0.720 38.250 39.000 -0.050 0.000 1.111 137 F HN 0.126 nan 8.300 nan 0.000 0.580 138 Q N 1.414 120.920 119.800 -0.491 0.000 2.394 138 Q HA 0.050 4.391 4.340 0.001 0.000 0.248 138 Q C 1.087 176.853 176.000 -0.389 0.000 0.992 138 Q CA -0.191 55.392 55.803 -0.367 0.000 0.888 138 Q CB 0.918 29.396 28.738 -0.433 0.000 1.257 138 Q HN 0.452 nan 8.270 nan 0.000 0.462 139 Q N 1.163 120.655 119.800 -0.513 0.000 2.112 139 Q HA -0.251 4.090 4.340 0.001 0.000 0.206 139 Q C 1.712 177.344 176.000 -0.613 0.000 0.987 139 Q CA 1.735 56.950 55.803 -0.980 0.000 0.858 139 Q CB 0.006 28.203 28.738 -0.902 0.000 0.905 139 Q HN 0.646 nan 8.270 nan 0.000 0.420 140 E N 0.092 120.106 120.200 -0.310 0.000 2.265 140 E HA -0.117 4.233 4.350 0.001 0.000 0.196 140 E C 1.437 177.963 176.600 -0.123 0.000 0.996 140 E CA 1.287 57.591 56.400 -0.160 0.000 0.832 140 E CB 0.031 29.660 29.700 -0.118 0.000 0.756 140 E HN 0.174 nan 8.360 nan 0.000 0.491 141 S N 0.937 116.550 115.700 -0.146 0.000 2.444 141 S HA 0.063 4.533 4.470 0.001 0.000 0.223 141 S C 1.949 176.577 174.600 0.047 0.000 1.054 141 S CA 0.384 58.562 58.200 -0.036 0.000 0.947 141 S CB -0.038 63.135 63.200 -0.045 0.000 0.850 141 S HN 0.191 nan 8.310 nan 0.000 0.527 142 R N 0.672 121.160 120.500 -0.020 0.000 2.083 142 R HA -0.075 4.265 4.340 0.001 0.000 0.237 142 R C 1.450 177.909 176.300 0.264 0.000 1.137 142 R CA 1.600 57.768 56.100 0.113 0.000 0.951 142 R CB -0.351 29.982 30.300 0.054 0.000 0.851 142 R HN 0.289 nan 8.270 nan 0.000 0.434 143 F N 0.321 120.284 119.950 0.022 0.000 2.604 143 F HA 0.118 4.646 4.527 0.001 0.000 0.298 143 F C 2.162 177.934 175.800 -0.048 0.000 1.131 143 F CA 0.308 58.313 58.000 0.009 0.000 1.457 143 F CB -0.841 38.165 39.000 0.009 0.000 1.095 143 F HN 0.163 nan 8.300 nan 0.000 0.574 144 A N -1.161 121.672 122.820 0.022 0.000 2.067 144 A HA -0.085 4.236 4.320 0.001 0.000 0.217 144 A C 1.648 178.998 177.584 -0.390 0.000 1.156 144 A CA 1.223 53.113 52.037 -0.246 0.000 0.683 144 A CB -0.530 18.191 19.000 -0.464 0.000 0.808 144 A HN 0.402 nan 8.150 nan 0.000 0.455 145 H N -2.413 116.721 119.070 0.107 0.000 3.457 145 H HA 0.137 4.693 4.556 0.001 0.000 0.255 145 H C -0.695 174.693 175.328 0.099 0.000 1.082 145 H CA 0.081 56.180 56.048 0.086 0.000 1.189 145 H CB 0.783 30.587 29.762 0.069 0.000 1.511 145 H HN 0.386 nan 8.280 nan 0.000 0.527 146 D N 1.105 121.644 120.400 0.231 0.000 2.404 146 D HA 0.149 4.789 4.640 0.001 0.000 0.267 146 D C 0.686 177.075 176.300 0.147 0.000 1.194 146 D CA -0.159 53.960 54.000 0.199 0.000 0.910 146 D CB 1.076 42.023 40.800 0.244 0.000 1.090 146 D HN -0.050 nan 8.370 nan 0.000 0.511 147 T N 1.959 116.567 114.554 0.090 0.000 2.777 147 T HA -0.140 4.210 4.350 0.001 0.000 0.266 147 T C 1.835 176.543 174.700 0.012 0.000 1.040 147 T CA 0.787 62.907 62.100 0.033 0.000 1.141 147 T CB 0.151 69.035 68.868 0.028 0.000 0.868 147 T HN 0.398 nan 8.240 nan 0.000 0.444 148 R N 1.420 121.948 120.500 0.047 0.000 2.096 148 R HA -0.124 4.217 4.340 0.001 0.000 0.240 148 R C 2.523 178.849 176.300 0.043 0.000 1.139 148 R CA 1.819 57.947 56.100 0.047 0.000 0.952 148 R CB -0.608 29.739 30.300 0.077 0.000 0.854 148 R HN 0.368 nan 8.270 nan 0.000 0.436 149 A N 1.482 124.359 122.820 0.095 0.000 1.902 149 A HA -0.175 4.145 4.320 0.001 0.000 0.217 149 A C 2.315 179.839 177.584 -0.101 0.000 1.181 149 A CA 1.407 53.539 52.037 0.158 0.000 0.623 149 A CB -0.673 18.546 19.000 0.364 0.000 0.818 149 A HN 0.482 nan 8.150 nan 0.000 0.443 150 R N -0.276 119.979 120.500 -0.408 0.000 2.083 150 R HA -0.201 4.140 4.340 0.001 0.000 0.237 150 R C 1.380 177.417 176.300 -0.439 0.000 1.137 150 R CA 2.111 57.607 56.100 -1.007 0.000 0.951 150 R CB -0.423 29.557 30.300 -0.534 0.000 0.851 150 R HN 0.458 nan 8.270 nan 0.000 0.434 151 D N 0.183 120.463 120.400 -0.200 0.000 2.144 151 D HA -0.094 4.546 4.640 0.001 0.000 0.200 151 D C 1.759 178.010 176.300 -0.083 0.000 0.978 151 D CA 1.402 55.336 54.000 -0.110 0.000 0.833 151 D CB -0.317 40.447 40.800 -0.060 0.000 0.961 151 D HN 0.395 nan 8.370 nan 0.000 0.470 152 A N 0.631 123.427 122.820 -0.041 0.000 1.877 152 A HA -0.184 4.136 4.320 0.001 0.000 0.216 152 A C 2.107 179.677 177.584 -0.024 0.000 1.186 152 A CA 1.134 53.167 52.037 -0.005 0.000 0.620 152 A CB -1.045 17.983 19.000 0.046 0.000 0.822 152 A HN 0.246 nan 8.150 nan 0.000 0.443 153 F N 1.683 121.526 119.950 -0.179 0.000 2.069 153 F HA -0.232 4.295 4.527 0.001 0.000 0.298 153 F C 2.071 177.723 175.800 -0.247 0.000 1.113 153 F CA 2.168 59.951 58.000 -0.363 0.000 1.214 153 F CB -0.416 38.449 39.000 -0.225 0.000 0.978 153 F HN 0.215 nan 8.300 nan 0.000 0.474 154 N N 0.796 119.315 118.700 -0.302 0.000 2.084 154 N HA -0.187 4.554 4.740 0.001 0.000 0.190 154 N C 1.517 176.827 175.510 -0.333 0.000 1.030 154 N CA 1.752 54.610 53.050 -0.319 0.000 0.849 154 N CB -0.821 37.608 38.487 -0.097 0.000 1.012 154 N HN 0.354 nan 8.380 nan 0.000 0.423 155 D N 1.005 121.271 120.400 -0.224 0.000 2.178 155 D HA -0.015 4.625 4.640 0.001 0.000 0.201 155 D C 0.958 177.123 176.300 -0.225 0.000 0.980 155 D CA 0.496 54.385 54.000 -0.185 0.000 0.842 155 D CB -0.274 40.464 40.800 -0.104 0.000 0.948 155 D HN 0.237 nan 8.370 nan 0.000 0.472 159 R N 1.192 121.566 120.500 -0.209 0.000 2.073 159 R HA 0.138 4.478 4.340 0.001 0.000 0.229 159 R C 1.894 178.133 176.300 -0.101 0.000 1.120 159 R CA 1.872 57.899 56.100 -0.121 0.000 0.967 159 R CB -0.536 29.712 30.300 -0.087 0.000 0.862 159 R HN 0.546 nan 8.270 nan 0.000 0.436 160 L N 0.527 121.687 121.223 -0.105 0.000 2.291 160 L HA -0.027 4.314 4.340 0.001 0.000 0.214 160 L C 2.035 178.877 176.870 -0.046 0.000 1.120 160 L CA 1.284 56.095 54.840 -0.048 0.000 0.799 160 L CB -0.339 41.715 42.059 -0.009 0.000 0.925 160 L HN 0.329 nan 8.230 nan 0.000 0.446 161 S N -1.536 114.106 115.700 -0.097 0.000 2.527 161 S HA -0.088 4.382 4.470 0.001 0.000 0.222 161 S C 1.783 176.260 174.600 -0.204 0.000 0.985 161 S CA 0.019 58.153 58.200 -0.110 0.000 0.921 161 S CB -0.060 63.078 63.200 -0.103 0.000 0.772 161 S HN 0.361 nan 8.310 nan 0.000 0.529 162 Q N 1.614 121.319 119.800 -0.158 0.000 2.112 162 Q HA 0.088 4.428 4.340 0.001 0.000 0.206 162 Q C -1.278 174.653 176.000 -0.116 0.000 0.987 162 Q CA 1.052 56.769 55.803 -0.145 0.000 0.858 162 Q CB -2.055 26.633 28.738 -0.084 0.000 0.905 162 Q HN 0.495 nan 8.270 nan 0.000 0.420 166 D N 0.932 121.297 120.400 -0.060 0.000 2.117 166 D HA -0.120 4.520 4.640 0.001 0.000 0.197 166 D C 1.984 178.303 176.300 0.032 0.000 0.987 166 D CA 1.902 55.894 54.000 -0.015 0.000 0.829 166 D CB 0.130 40.922 40.800 -0.014 0.000 0.961 166 D HN 0.359 nan 8.370 nan 0.000 0.460 167 V N 0.980 120.922 119.914 0.046 0.000 2.270 167 V HA -0.197 3.923 4.120 0.001 0.000 0.245 167 V C 2.743 178.909 176.094 0.121 0.000 1.043 167 V CA 0.997 63.342 62.300 0.075 0.000 1.014 167 V CB -0.432 31.431 31.823 0.066 0.000 0.645 167 V HN 0.034 nan 8.190 nan 0.000 0.447 168 V N 1.112 121.122 119.914 0.159 0.000 2.332 168 V HA -0.261 3.860 4.120 0.001 0.000 0.248 168 V C 2.733 178.985 176.094 0.264 0.000 1.055 168 V CA 2.406 64.847 62.300 0.235 0.000 1.038 168 V CB -0.900 31.109 31.823 0.311 0.000 0.651 168 V HN 0.789 nan 8.190 nan 0.000 0.450 169 S N -0.097 115.690 115.700 0.144 0.000 2.419 169 S HA -0.173 4.298 4.470 0.001 0.000 0.233 169 S C 1.547 176.278 174.600 0.219 0.000 1.016 169 S CA 1.237 59.485 58.200 0.080 0.000 0.974 169 S CB -0.327 62.871 63.200 -0.004 0.000 0.786 169 S HN 0.648 nan 8.310 nan 0.000 0.492 170 E N 1.012 121.333 120.200 0.200 0.000 2.479 170 E HA 0.315 4.665 4.350 0.001 0.000 0.193 170 E C 0.252 176.999 176.600 0.245 0.000 1.049 170 E CA -0.153 56.368 56.400 0.202 0.000 0.870 170 E CB -0.193 29.572 29.700 0.109 0.000 0.944 170 E HN 0.599 nan 8.360 nan 0.000 0.492 171 L N 0.232 121.640 121.223 0.307 0.000 2.461 171 L HA 0.093 4.434 4.340 0.001 0.000 0.272 171 L C 1.783 178.745 176.870 0.154 0.000 1.197 171 L CA 0.087 55.043 54.840 0.194 0.000 0.836 171 L CB 0.602 42.737 42.059 0.126 0.000 1.105 171 L HN 0.077 nan 8.230 nan 0.000 0.477 172 G N 1.175 109.999 108.800 0.039 0.000 2.511 172 G HA2 -0.100 3.861 3.960 0.001 0.000 0.217 172 G HA3 -0.100 3.861 3.960 0.001 0.000 0.217 172 G C 1.369 176.217 174.900 -0.086 0.000 1.133 172 G CA 0.702 45.811 45.100 0.015 0.000 0.792 172 G HN 0.607 nan 8.290 nan 0.000 0.539 173 V N -2.227 117.547 119.914 -0.235 0.000 2.688 173 V HA -0.069 4.052 4.120 0.001 0.000 0.256 173 V C 2.278 178.122 176.094 -0.417 0.000 1.084 173 V CA 1.224 63.308 62.300 -0.360 0.000 1.103 173 V CB -0.894 30.611 31.823 -0.529 0.000 0.688 173 V HN 0.184 nan 8.190 nan 0.000 0.480 174 F N 1.497 121.315 119.950 -0.220 0.000 2.416 174 F HA 0.404 4.932 4.527 0.001 0.000 0.296 174 F C 2.642 178.210 175.800 -0.387 0.000 1.099 174 F CA 0.567 58.311 58.000 -0.427 0.000 1.427 174 F CB -1.018 37.459 39.000 -0.872 0.000 1.079 174 F HN 0.187 nan 8.300 nan 0.000 0.536 175 A N 0.403 123.198 122.820 -0.042 0.000 1.958 175 A HA -0.204 4.117 4.320 0.001 0.000 0.221 175 A C 2.090 179.709 177.584 0.058 0.000 1.178 175 A CA 1.802 53.894 52.037 0.092 0.000 0.642 175 A CB -0.486 18.572 19.000 0.096 0.000 0.816 175 A HN 0.392 nan 8.150 nan 0.000 0.453 176 R N -1.688 118.816 120.500 0.007 0.000 2.565 176 R HA 0.426 4.767 4.340 0.001 0.000 0.347 176 R C 0.274 176.572 176.300 -0.004 0.000 1.010 176 R CA 0.298 56.402 56.100 0.007 0.000 1.126 176 R CB 0.563 30.861 30.300 -0.004 0.000 1.331 176 R HN 0.442 nan 8.270 nan 0.000 0.552 177 A N 0.529 123.346 122.820 -0.005 0.000 2.257 177 A HA 0.606 4.927 4.320 0.001 0.000 0.289 177 A C 1.187 178.793 177.584 0.036 0.000 1.095 177 A CA 0.095 52.137 52.037 0.008 0.000 0.836 177 A CB 0.570 19.582 19.000 0.020 0.000 1.111 177 A HN 0.384 nan 8.150 nan 0.000 0.497 178 R N -0.514 120.007 120.500 0.035 0.000 2.310 178 R HA 0.392 4.733 4.340 0.001 0.000 0.199 178 R C 0.814 177.143 176.300 0.049 0.000 0.891 178 R CA 1.573 57.699 56.100 0.043 0.000 1.060 178 R CB -0.755 29.565 30.300 0.033 0.000 1.188 178 R HN 1.363 nan 8.270 nan 0.000 0.607 179 T N -2.060 112.521 114.554 0.045 0.000 2.876 179 T HA 0.709 5.059 4.350 0.001 0.000 0.289 179 T C -0.908 173.821 174.700 0.048 0.000 1.014 179 T CA -0.653 61.474 62.100 0.046 0.000 0.986 179 T CB 1.872 70.761 68.868 0.035 0.000 1.021 179 T HN 0.160 nan 8.240 nan 0.000 0.458 180 V N 3.096 123.040 119.914 0.050 0.000 2.709 180 V HA 0.561 4.681 4.120 0.001 0.000 0.308 180 V C -0.625 175.464 176.094 -0.009 0.000 1.062 180 V CA -0.912 61.417 62.300 0.048 0.000 0.901 180 V CB 1.857 33.741 31.823 0.101 0.000 1.003 180 V HN 0.940 nan 8.190 nan 0.000 0.425 181 I N 3.087 123.603 120.570 -0.090 0.000 2.406 181 I HA 0.431 4.602 4.170 0.001 0.000 0.290 181 I C -0.978 175.017 176.117 -0.204 0.000 0.999 181 I CA -0.313 60.849 61.300 -0.229 0.000 1.124 181 I CB 1.955 39.643 38.000 -0.520 0.000 1.289 181 I HN 0.552 nan 8.210 nan 0.000 0.441 182 D N 7.759 128.069 120.400 -0.151 0.000 2.454 182 D HA 0.376 5.017 4.640 0.001 0.000 0.225 182 D C -0.718 175.525 176.300 -0.095 0.000 1.081 182 D CA -0.239 53.710 54.000 -0.085 0.000 0.864 182 D CB 0.790 41.583 40.800 -0.010 0.000 1.040 182 D HN 0.298 nan 8.370 nan 0.000 0.517 183 L N 2.745 123.905 121.223 -0.106 0.000 2.305 183 L HA 0.458 4.799 4.340 0.001 0.000 0.281 183 L C 1.198 178.099 176.870 0.051 0.000 1.085 183 L CA -0.769 54.055 54.840 -0.027 0.000 0.813 183 L CB 1.250 43.304 42.059 -0.009 0.000 1.157 183 L HN 0.643 nan 8.230 nan 0.000 0.436 184 A N 2.780 125.664 122.820 0.107 0.000 2.745 184 A HA -0.191 4.129 4.320 0.001 0.000 0.296 184 A C 1.484 179.093 177.584 0.043 0.000 1.500 184 A CA 0.795 52.889 52.037 0.095 0.000 0.766 184 A CB -2.004 17.072 19.000 0.126 0.000 1.030 184 A HN 1.068 nan 8.150 nan 0.000 0.489 185 G N -1.374 107.452 108.800 0.044 0.000 2.448 185 G HA2 0.413 4.374 3.960 0.001 0.000 0.218 185 G HA3 0.413 4.374 3.960 0.001 0.000 0.218 185 G C 2.001 176.864 174.900 -0.062 0.000 1.135 185 G CA 1.611 46.706 45.100 -0.007 0.000 0.784 185 G HN 2.431 nan 8.290 nan 0.000 0.543 186 G N 0.970 109.803 108.800 0.055 0.000 2.602 186 G HA2 -0.445 3.516 3.960 0.001 0.000 0.310 186 G HA3 -0.445 3.516 3.960 0.001 0.000 0.310 186 G C 0.976 175.899 174.900 0.038 0.000 1.183 186 G CA 1.643 46.785 45.100 0.070 0.000 0.979 186 G HN 1.160 nan 8.290 nan 0.000 0.545 187 H N 0.737 119.861 119.070 0.091 0.000 2.489 187 H HA 0.331 4.887 4.556 0.001 0.000 0.295 187 H C 2.222 177.591 175.328 0.068 0.000 1.082 187 H CA 1.751 57.826 56.048 0.046 0.000 1.295 187 H CB -0.583 29.175 29.762 -0.007 0.000 1.380 187 H HN 2.280 nan 8.280 nan 0.000 0.548 188 G N -0.668 108.032 108.800 -0.168 0.000 2.148 188 G HA2 -0.381 3.580 3.960 0.001 0.000 0.254 188 G HA3 -0.381 3.580 3.960 0.001 0.000 0.254 188 G C 1.141 176.069 174.900 0.047 0.000 0.981 188 G CA 0.717 45.812 45.100 -0.008 0.000 0.670 188 G HN 0.546 nan 8.290 nan 0.000 0.528 189 T N -0.467 114.181 114.554 0.155 0.000 2.833 189 T HA -0.093 4.257 4.350 0.001 0.000 0.269 189 T C 1.943 176.602 174.700 -0.068 0.000 1.054 189 T CA 1.858 64.003 62.100 0.075 0.000 1.135 189 T CB -0.229 68.716 68.868 0.128 0.000 0.869 189 T HN 0.523 nan 8.240 nan 0.000 0.466 190 Y N 0.788 121.080 120.300 -0.014 0.000 2.145 190 Y HA -0.015 4.535 4.550 0.001 0.000 0.286 190 Y C 2.277 178.117 175.900 -0.099 0.000 1.145 190 Y CA 0.601 58.675 58.100 -0.043 0.000 1.148 190 Y CB -0.623 37.822 38.460 -0.025 0.000 0.981 190 Y HN 0.090 nan 8.280 nan 0.000 0.507 191 L N 0.080 121.351 121.223 0.081 0.000 2.046 191 L HA -0.174 4.167 4.340 0.001 0.000 0.208 191 L C 2.371 179.182 176.870 -0.099 0.000 1.077 191 L CA 1.945 56.773 54.840 -0.020 0.000 0.747 191 L CB -1.007 41.056 42.059 0.008 0.000 0.896 191 L HN 0.165 nan 8.230 nan 0.000 0.432 192 A N -1.096 121.639 122.820 -0.143 0.000 1.877 192 A HA -0.289 4.031 4.320 0.001 0.000 0.216 192 A C 2.293 179.689 177.584 -0.313 0.000 1.186 192 A CA 1.838 53.695 52.037 -0.300 0.000 0.620 192 A CB -0.732 17.919 19.000 -0.582 0.000 0.822 192 A HN 0.570 nan 8.150 nan 0.000 0.443 193 Q N -0.457 119.187 119.800 -0.261 0.000 2.119 193 Q HA -0.084 4.256 4.340 0.001 0.000 0.201 193 Q C 1.888 177.799 176.000 -0.147 0.000 0.972 193 Q CA 1.717 57.409 55.803 -0.184 0.000 0.847 193 Q CB -0.373 28.279 28.738 -0.144 0.000 0.903 193 Q HN 0.363 nan 8.270 nan 0.000 0.433 194 V N 0.089 119.895 119.914 -0.179 0.000 2.287 194 V HA -0.267 3.853 4.120 0.001 0.000 0.248 194 V C 1.998 178.005 176.094 -0.144 0.000 1.053 194 V CA 1.505 63.643 62.300 -0.271 0.000 1.027 194 V CB -0.503 30.969 31.823 -0.586 0.000 0.646 194 V HN 0.339 nan 8.190 nan 0.000 0.447 195 L N -0.556 120.587 121.223 -0.132 0.000 2.093 195 L HA -0.091 4.249 4.340 0.001 0.000 0.208 195 L C 2.502 179.346 176.870 -0.043 0.000 1.085 195 L CA 1.711 56.516 54.840 -0.059 0.000 0.755 195 L CB -0.953 41.077 42.059 -0.049 0.000 0.904 195 L HN 0.210 nan 8.230 nan 0.000 0.435 196 R N -0.696 119.759 120.500 -0.075 0.000 2.091 196 R HA -0.191 4.149 4.340 0.001 0.000 0.238 196 R C 2.537 178.789 176.300 -0.080 0.000 1.136 196 R CA 1.780 57.848 56.100 -0.055 0.000 0.959 196 R CB -0.369 29.901 30.300 -0.049 0.000 0.856 196 R HN 0.400 nan 8.270 nan 0.000 0.437 197 R N 0.892 121.312 120.500 -0.133 0.000 2.115 197 R HA -0.037 4.304 4.340 0.001 0.000 0.226 197 R C 0.580 176.617 176.300 -0.438 0.000 1.100 197 R CA 1.294 57.222 56.100 -0.286 0.000 0.980 197 R CB -0.736 29.355 30.300 -0.349 0.000 0.875 197 R HN 0.352 nan 8.270 nan 0.000 0.445 198 H N -0.258 118.780 119.070 -0.053 0.000 2.645 198 H HA 0.239 4.795 4.556 0.001 0.000 0.257 198 H C -2.093 173.227 175.328 -0.013 0.000 1.269 198 H CA -2.230 53.806 56.048 -0.020 0.000 1.409 198 H CB 2.044 31.797 29.762 -0.014 0.000 1.434 198 H HN 0.149 nan 8.280 nan 0.000 0.505 199 P HA -0.166 nan 4.420 nan 0.000 0.225 199 P C 1.802 179.136 177.300 0.057 0.000 1.148 199 P CA 0.852 63.978 63.100 0.044 0.000 0.779 199 P CB 0.391 32.106 31.700 0.025 0.000 0.780 200 Q N -0.203 119.644 119.800 0.077 0.000 2.435 200 Q HA -0.033 4.308 4.340 0.001 0.000 0.207 200 Q C 0.433 176.472 176.000 0.064 0.000 0.956 200 Q CA 0.691 56.534 55.803 0.067 0.000 0.917 200 Q CB -0.764 28.017 28.738 0.071 0.000 0.997 200 Q HN 0.283 nan 8.270 nan 0.000 0.497 201 L N 2.624 123.890 121.223 0.072 0.000 2.350 201 L HA 0.325 4.665 4.340 0.001 0.000 0.275 201 L C 0.438 177.337 176.870 0.049 0.000 1.099 201 L CA -0.260 54.615 54.840 0.059 0.000 0.808 201 L CB 1.377 43.466 42.059 0.050 0.000 1.149 201 L HN 0.081 nan 8.230 nan 0.000 0.442 202 T N -0.769 113.816 114.554 0.052 0.000 2.942 202 T HA 0.841 5.191 4.350 0.001 0.000 0.289 202 T C -0.154 174.583 174.700 0.063 0.000 1.044 202 T CA -0.676 61.458 62.100 0.057 0.000 1.023 202 T CB 2.213 71.121 68.868 0.066 0.000 1.123 202 T HN 0.736 nan 8.240 nan 0.000 0.512 203 G N -0.009 108.836 108.800 0.075 0.000 2.694 203 G HA2 0.642 4.603 3.960 0.001 0.000 0.290 203 G HA3 0.642 4.603 3.960 0.001 0.000 0.290 203 G C -1.889 173.099 174.900 0.146 0.000 1.386 203 G CA -0.989 44.162 45.100 0.085 0.000 0.872 203 G HN 0.794 nan 8.290 nan 0.000 0.475 204 Q N -0.453 119.448 119.800 0.169 0.000 2.372 204 Q HA 0.506 4.846 4.340 0.001 0.000 0.273 204 Q C -1.070 175.082 176.000 0.253 0.000 1.078 204 Q CA -0.646 55.344 55.803 0.313 0.000 0.806 204 Q CB 3.190 32.257 28.738 0.549 0.000 1.332 204 Q HN 0.463 nan 8.270 nan 0.000 0.435 205 I N 1.429 122.166 120.570 0.277 0.000 2.336 205 I HA 0.338 4.508 4.170 0.001 0.000 0.292 205 I C -1.117 175.100 176.117 0.167 0.000 0.991 205 I CA -0.533 60.881 61.300 0.191 0.000 1.227 205 I CB 0.803 38.926 38.000 0.204 0.000 1.366 205 I HN 0.413 nan 8.210 nan 0.000 0.466 206 W N 5.797 126.969 121.300 -0.212 0.000 2.362 206 W HA 0.534 5.194 4.660 0.001 0.000 0.316 206 W C -0.170 176.206 176.519 -0.238 0.000 1.024 206 W CA -0.546 56.627 57.345 -0.287 0.000 1.270 206 W CB 0.832 30.160 29.460 -0.220 0.000 1.273 206 W HN 0.364 nan 8.180 nan 0.000 0.424 207 D N 0.529 120.839 120.400 -0.149 0.000 2.779 207 D HA 0.422 5.062 4.640 0.001 0.000 0.331 207 D C -0.986 175.386 176.300 0.121 0.000 1.331 207 D CA -0.561 53.477 54.000 0.063 0.000 0.866 207 D CB 1.469 42.386 40.800 0.196 0.000 1.409 207 D HN 0.090 nan 8.370 nan 0.000 0.486 208 L N 1.333 122.667 121.223 0.185 0.000 2.439 208 L HA 0.299 4.640 4.340 0.001 0.000 0.261 208 L C -1.280 175.739 176.870 0.248 0.000 1.153 208 L CA -1.481 53.460 54.840 0.168 0.000 0.808 208 L CB 0.598 42.725 42.059 0.115 0.000 1.126 208 L HN 0.309 nan 8.230 nan 0.000 0.460 209 P HA -0.170 nan 4.420 nan 0.000 0.217 209 P C 1.390 178.729 177.300 0.064 0.000 1.148 209 P CA 1.408 64.585 63.100 0.129 0.000 0.828 209 P CB -0.077 31.666 31.700 0.073 0.000 0.783 210 T N -4.591 110.009 114.554 0.077 0.000 3.051 210 T HA -0.095 4.255 4.350 0.001 0.000 0.269 210 T C 1.460 176.190 174.700 0.051 0.000 1.127 210 T CA 1.639 63.776 62.100 0.061 0.000 1.107 210 T CB -1.373 67.561 68.868 0.110 0.000 0.898 210 T HN 0.234 nan 8.240 nan 0.000 0.517 211 T N -1.658 112.943 114.554 0.078 0.000 3.069 211 T HA 0.289 4.640 4.350 0.001 0.000 0.252 211 T C 1.780 176.404 174.700 -0.127 0.000 1.053 211 T CA -0.321 61.817 62.100 0.063 0.000 0.964 211 T CB -0.075 68.903 68.868 0.183 0.000 1.005 211 T HN 0.348 nan 8.240 nan 0.000 0.532 212 R N 1.452 121.746 120.500 -0.344 0.000 2.081 212 R HA -0.111 4.229 4.340 0.001 0.000 0.235 212 R C 1.622 177.622 176.300 -0.500 0.000 1.131 212 R CA 2.022 57.594 56.100 -0.880 0.000 0.960 212 R CB -0.330 29.503 30.300 -0.778 0.000 0.856 212 R HN 0.307 nan 8.270 nan 0.000 0.436 213 D N 0.210 120.450 120.400 -0.266 0.000 2.123 213 D HA -0.159 4.481 4.640 0.001 0.000 0.196 213 D C 1.733 177.953 176.300 -0.134 0.000 0.992 213 D CA 1.554 55.453 54.000 -0.168 0.000 0.833 213 D CB -0.300 40.438 40.800 -0.103 0.000 0.954 213 D HN 0.404 nan 8.370 nan 0.000 0.455 214 A N 1.216 123.975 122.820 -0.102 0.000 1.877 214 A HA -0.075 4.245 4.320 0.001 0.000 0.216 214 A C 2.355 179.918 177.584 -0.035 0.000 1.186 214 A CA 2.399 54.413 52.037 -0.039 0.000 0.620 214 A CB -0.770 18.241 19.000 0.020 0.000 0.822 214 A HN 0.245 nan 8.150 nan 0.000 0.443 215 A N -0.381 122.390 122.820 -0.082 0.000 1.877 215 A HA -0.171 4.149 4.320 0.001 0.000 0.216 215 A C 2.263 179.769 177.584 -0.130 0.000 1.186 215 A CA 1.547 53.554 52.037 -0.050 0.000 0.620 215 A CB -0.500 18.503 19.000 0.005 0.000 0.822 215 A HN 0.534 nan 8.150 nan 0.000 0.443 216 R N -0.559 119.794 120.500 -0.245 0.000 2.081 216 R HA -0.148 4.192 4.340 0.001 0.000 0.235 216 R C 2.380 178.483 176.300 -0.328 0.000 1.131 216 R CA 1.642 57.523 56.100 -0.365 0.000 0.960 216 R CB -0.304 29.814 30.300 -0.303 0.000 0.856 216 R HN 0.618 nan 8.270 nan 0.000 0.436 217 K N 0.132 120.450 120.400 -0.137 0.000 2.032 217 K HA -0.143 4.177 4.320 0.001 0.000 0.209 217 K C 1.814 178.406 176.600 -0.013 0.000 1.048 217 K CA 1.957 58.217 56.287 -0.046 0.000 0.927 217 K CB -0.004 32.481 32.500 -0.025 0.000 0.712 217 K HN 0.083 nan 8.250 nan 0.000 0.441 218 T N 1.462 116.025 114.554 0.016 0.000 2.737 218 T HA -0.091 4.259 4.350 0.001 0.000 0.265 218 T C 1.868 176.684 174.700 0.194 0.000 1.038 218 T CA 1.489 63.671 62.100 0.137 0.000 1.144 218 T CB -0.163 68.792 68.868 0.145 0.000 0.866 218 T HN 0.180 nan 8.240 nan 0.000 0.434 219 I N 0.665 121.246 120.570 0.018 0.000 2.127 219 I HA -0.240 3.930 4.170 0.001 0.000 0.241 219 I C 2.577 178.743 176.117 0.082 0.000 1.075 219 I CA 1.394 62.693 61.300 -0.001 0.000 1.334 219 I CB -0.414 37.492 38.000 -0.155 0.000 1.040 219 I HN 0.295 nan 8.210 nan 0.000 0.405 220 H N 0.547 119.652 119.070 0.057 0.000 2.428 220 H HA 0.058 4.615 4.556 0.001 0.000 0.296 220 H C 2.320 177.646 175.328 -0.003 0.000 1.062 220 H CA 1.125 57.187 56.048 0.023 0.000 1.350 220 H CB -0.561 29.201 29.762 -0.001 0.000 1.403 220 H HN 0.343 nan 8.280 nan 0.000 0.533 221 A N 0.742 123.604 122.820 0.070 0.000 1.978 221 A HA -0.189 4.132 4.320 0.001 0.000 0.220 221 A C 1.157 178.602 177.584 -0.232 0.000 1.170 221 A CA 1.574 53.539 52.037 -0.120 0.000 0.636 221 A CB -0.576 18.279 19.000 -0.243 0.000 0.810 221 A HN 0.501 nan 8.150 nan 0.000 0.448 222 H N -0.370 118.722 119.070 0.037 0.000 2.505 222 H HA 0.195 4.751 4.556 0.001 0.000 0.286 222 H C -0.526 174.823 175.328 0.035 0.000 1.072 222 H CA -0.203 55.860 56.048 0.025 0.000 1.141 222 H CB 0.121 29.890 29.762 0.013 0.000 1.550 222 H HN 0.356 nan 8.280 nan 0.000 0.547 223 D N 1.245 121.725 120.400 0.134 0.000 2.704 223 D HA -0.207 4.434 4.640 0.001 0.000 0.232 223 D C 0.274 176.644 176.300 0.117 0.000 1.183 223 D CA 0.504 54.571 54.000 0.112 0.000 0.647 223 D CB -0.814 40.023 40.800 0.063 0.000 1.013 223 D HN 0.550 nan 8.370 nan 0.000 0.415 224 L N -0.578 120.730 121.223 0.143 0.000 2.769 224 L HA 0.158 4.499 4.340 0.001 0.000 0.240 224 L C 2.463 179.397 176.870 0.105 0.000 1.163 224 L CA 0.311 55.215 54.840 0.105 0.000 0.962 224 L CB 0.424 42.533 42.059 0.083 0.000 1.258 224 L HN 0.201 nan 8.230 nan 0.000 0.513 225 G N 0.248 109.137 108.800 0.149 0.000 2.462 225 G HA2 -0.216 3.744 3.960 0.001 0.000 0.220 225 G HA3 -0.216 3.744 3.960 0.001 0.000 0.220 225 G C 1.474 176.430 174.900 0.093 0.000 1.121 225 G CA 0.839 46.032 45.100 0.154 0.000 0.758 225 G HN 0.490 nan 8.290 nan 0.000 0.559 226 G N -0.268 108.575 108.800 0.073 0.000 2.551 226 G HA2 0.028 3.989 3.960 0.001 0.000 0.216 226 G HA3 0.028 3.989 3.960 0.001 0.000 0.216 226 G C 1.791 176.725 174.900 0.056 0.000 1.137 226 G CA 0.123 45.257 45.100 0.055 0.000 0.798 226 G HN 0.451 nan 8.290 nan 0.000 0.536 227 R N -1.157 119.380 120.500 0.061 0.000 2.335 227 R HA 0.308 4.649 4.340 0.001 0.000 0.210 227 R C -0.540 175.801 176.300 0.068 0.000 0.892 227 R CA 0.020 56.156 56.100 0.059 0.000 1.048 227 R CB 1.232 31.562 30.300 0.050 0.000 1.067 227 R HN 0.172 nan 8.270 nan 0.000 0.524 228 V N 1.210 121.167 119.914 0.071 0.000 2.588 228 V HA 0.295 4.415 4.120 0.001 0.000 0.304 228 V C -0.576 175.561 176.094 0.072 0.000 1.042 228 V CA -0.865 61.483 62.300 0.081 0.000 0.877 228 V CB 2.281 34.146 31.823 0.070 0.000 0.996 228 V HN 0.059 nan 8.190 nan 0.000 0.425 229 E N 2.847 123.099 120.200 0.086 0.000 2.187 229 E HA 0.441 4.791 4.350 0.001 0.000 0.268 229 E C -1.556 175.018 176.600 -0.043 0.000 0.896 229 E CA -0.633 55.743 56.400 -0.040 0.000 0.766 229 E CB 2.813 32.430 29.700 -0.138 0.000 1.142 229 E HN 0.560 nan 8.360 nan 0.000 0.408 230 F N 3.143 122.937 119.950 -0.259 0.000 2.404 230 F HA 0.414 4.942 4.527 0.001 0.000 0.345 230 F C -1.157 174.373 175.800 -0.450 0.000 1.110 230 F CA -0.364 57.525 58.000 -0.186 0.000 1.130 230 F CB 0.417 39.345 39.000 -0.120 0.000 1.129 230 F HN 0.326 nan 8.300 nan 0.000 0.500 231 F N 3.841 123.358 119.950 -0.722 0.000 2.518 231 F HA 0.300 4.827 4.527 0.001 0.000 0.323 231 F C -0.130 175.207 175.800 -0.772 0.000 1.129 231 F CA -0.881 56.751 58.000 -0.613 0.000 0.920 231 F CB 1.555 40.099 39.000 -0.760 0.000 1.160 231 F HN 0.402 nan 8.300 nan 0.000 0.440 232 E N 3.543 123.630 120.200 -0.188 0.000 2.220 232 E HA 0.239 4.589 4.350 0.001 0.000 0.272 232 E C -0.740 175.755 176.600 -0.175 0.000 1.099 232 E CA 0.097 56.450 56.400 -0.077 0.000 0.907 232 E CB 0.673 30.415 29.700 0.070 0.000 1.022 232 E HN 0.340 nan 8.360 nan 0.000 0.428 233 K N 2.217 122.512 120.400 -0.175 0.000 2.501 233 K HA 0.222 4.542 4.320 0.001 0.000 0.252 233 K C -1.128 175.442 176.600 -0.049 0.000 0.934 233 K CA -0.800 55.365 56.287 -0.203 0.000 0.797 233 K CB 1.266 33.535 32.500 -0.384 0.000 1.270 233 K HN 0.233 nan 8.250 nan 0.000 0.431 234 N N 3.665 122.349 118.700 -0.026 0.000 2.414 234 N HA 0.157 4.897 4.740 0.001 0.000 0.256 234 N C 0.244 175.833 175.510 0.132 0.000 1.029 234 N CA -0.155 52.938 53.050 0.072 0.000 0.948 234 N CB 0.598 39.125 38.487 0.066 0.000 1.102 234 N HN 0.634 nan 8.380 nan 0.000 0.496 235 L N 2.942 124.305 121.223 0.234 0.000 2.376 235 L HA -0.014 4.327 4.340 0.001 0.000 0.219 235 L C 1.453 178.554 176.870 0.385 0.000 1.133 235 L CA 0.617 55.681 54.840 0.374 0.000 0.816 235 L CB -0.117 42.148 42.059 0.344 0.000 0.933 235 L HN 0.583 nan 8.230 nan 0.000 0.449 236 L N -0.942 120.436 121.223 0.259 0.000 2.558 236 L HA 0.039 4.379 4.340 0.001 0.000 0.225 236 L C 0.543 177.548 176.870 0.225 0.000 1.128 236 L CA 0.127 55.097 54.840 0.217 0.000 0.868 236 L CB -0.082 42.086 42.059 0.182 0.000 1.006 236 L HN 0.110 nan 8.230 nan 0.000 0.454 237 D N 0.388 120.908 120.400 0.200 0.000 2.396 237 D HA 0.236 4.876 4.640 0.001 0.000 0.225 237 D C 0.950 177.300 176.300 0.083 0.000 1.121 237 D CA 0.031 54.101 54.000 0.116 0.000 0.853 237 D CB 1.903 42.740 40.800 0.062 0.000 1.043 237 D HN 0.058 nan 8.370 nan 0.000 0.500 238 A N 4.963 127.754 122.820 -0.048 0.000 1.978 238 A HA -0.211 4.110 4.320 0.001 0.000 0.220 238 A C 2.040 179.611 177.584 -0.023 0.000 1.170 238 A CA 1.144 53.001 52.037 -0.299 0.000 0.636 238 A CB -0.190 18.716 19.000 -0.156 0.000 0.810 238 A HN 0.645 nan 8.150 nan 0.000 0.448 239 R N -0.284 120.217 120.500 0.001 0.000 2.159 239 R HA -0.124 4.217 4.340 0.001 0.000 0.237 239 R C 1.611 177.889 176.300 -0.036 0.000 1.131 239 R CA 1.517 57.613 56.100 -0.008 0.000 0.982 239 R CB -0.479 29.809 30.300 -0.019 0.000 0.868 239 R HN 0.706 nan 8.270 nan 0.000 0.453 240 N N -0.357 118.300 118.700 -0.072 0.000 2.520 240 N HA -0.100 4.640 4.740 0.001 0.000 0.185 240 N C 0.678 175.977 175.510 -0.351 0.000 1.068 240 N CA 0.590 53.471 53.050 -0.282 0.000 0.911 240 N CB 0.045 38.293 38.487 -0.398 0.000 0.961 240 N HN 0.151 nan 8.380 nan 0.000 0.446 241 F N 1.176 121.105 119.950 -0.034 0.000 2.714 241 F HA 0.174 4.702 4.527 0.001 0.000 0.294 241 F C 0.746 176.577 175.800 0.052 0.000 1.120 241 F CA -0.138 57.928 58.000 0.110 0.000 1.398 241 F CB 0.182 39.182 39.000 0.001 0.000 1.120 241 F HN -0.150 nan 8.300 nan 0.000 0.589 242 E N 0.198 120.470 120.200 0.119 0.000 2.415 242 E HA 0.262 4.612 4.350 0.001 0.000 0.263 242 E C 1.228 177.846 176.600 0.030 0.000 0.995 242 E CA 0.841 57.276 56.400 0.060 0.000 0.915 242 E CB 0.338 30.048 29.700 0.016 0.000 0.951 242 E HN 0.400 nan 8.360 nan 0.000 0.449 243 G N 2.577 111.399 108.800 0.036 0.000 2.284 243 G HA2 -0.277 3.684 3.960 0.001 0.000 0.247 243 G HA3 -0.277 3.684 3.960 0.001 0.000 0.247 243 G C 0.624 175.548 174.900 0.040 0.000 1.012 243 G CA -0.204 44.907 45.100 0.018 0.000 0.618 243 G HN 0.820 nan 8.290 nan 0.000 0.521 244 G N 0.108 108.968 108.800 0.100 0.000 2.483 244 G HA2 0.724 4.685 3.960 0.001 0.000 0.248 244 G HA3 0.724 4.685 3.960 0.001 0.000 0.248 244 G C -0.039 174.901 174.900 0.066 0.000 1.248 244 G CA 0.828 46.014 45.100 0.143 0.000 0.838 244 G HN 1.823 nan 8.290 nan 0.000 0.566 245 A N 0.078 122.914 122.820 0.026 0.000 2.565 245 A HA 0.863 5.183 4.320 0.001 0.000 0.298 245 A C -0.436 177.134 177.584 -0.024 0.000 1.062 245 A CA 0.150 52.184 52.037 -0.007 0.000 0.723 245 A CB 1.120 20.122 19.000 0.003 0.000 1.282 245 A HN 2.290 nan 8.150 nan 0.000 0.400 246 A N 1.056 123.847 122.820 -0.048 0.000 2.572 246 A HA 0.713 5.034 4.320 0.001 0.000 0.295 246 A C -0.067 177.491 177.584 -0.043 0.000 1.072 246 A CA -0.353 51.658 52.037 -0.043 0.000 0.691 246 A CB 0.856 19.812 19.000 -0.073 0.000 1.291 246 A HN 0.626 nan 8.150 nan 0.000 0.404 247 D N -0.195 120.188 120.400 -0.028 0.000 2.144 247 D HA 0.002 4.642 4.640 0.001 0.000 0.199 247 D C 0.435 176.694 176.300 -0.068 0.000 0.984 247 D CA 1.872 55.848 54.000 -0.041 0.000 0.834 247 D CB 0.087 40.872 40.800 -0.026 0.000 0.955 247 D HN 0.251 nan 8.370 nan 0.000 0.465 248 V N 1.140 121.024 119.914 -0.049 0.000 2.588 248 V HA 0.362 4.483 4.120 0.001 0.000 0.304 248 V C 0.251 176.315 176.094 -0.050 0.000 1.042 248 V CA -0.710 61.547 62.300 -0.071 0.000 0.877 248 V CB 2.574 34.352 31.823 -0.075 0.000 0.996 248 V HN -0.244 nan 8.190 nan 0.000 0.425 252 N N 1.573 120.184 118.700 -0.149 0.000 2.439 252 N HA 0.272 5.013 4.740 0.001 0.000 0.249 252 N C -0.245 175.189 175.510 -0.127 0.000 1.003 252 N CA -0.600 52.263 53.050 -0.313 0.000 0.942 252 N CB 0.801 38.752 38.487 -0.893 0.000 1.115 252 N HN 0.400 nan 8.380 nan 0.000 0.505 253 D N 1.387 121.819 120.400 0.054 0.000 2.699 253 D HA -0.189 4.451 4.640 0.001 0.000 0.239 253 D C 0.215 176.682 176.300 0.277 0.000 1.136 253 D CA 0.735 54.920 54.000 0.309 0.000 0.668 253 D CB -1.128 39.872 40.800 0.333 0.000 1.060 253 D HN 0.684 nan 8.370 nan 0.000 0.429 254 C N -3.320 116.017 119.300 0.061 0.000 4.100 254 C HA 0.383 4.844 4.460 0.001 0.000 0.393 254 C C 2.419 177.417 174.990 0.014 0.000 1.619 254 C CA -0.335 58.662 59.018 -0.034 0.000 1.976 254 C CB -0.828 26.960 27.740 0.081 0.000 2.992 254 C HN 0.341 nan 8.230 nan 0.000 0.694 255 L N 2.613 123.925 121.223 0.149 0.000 2.362 255 L HA -0.079 4.262 4.340 0.001 0.000 0.219 255 L C 2.786 179.909 176.870 0.422 0.000 1.134 255 L CA 1.589 56.680 54.840 0.420 0.000 0.807 255 L CB -0.590 41.709 42.059 0.400 0.000 0.927 255 L HN 0.651 nan 8.230 nan 0.000 0.447 256 H N -2.888 116.411 119.070 0.381 0.000 2.556 256 H HA -0.097 4.459 4.556 0.001 0.000 0.268 256 H C 1.127 176.427 175.328 -0.046 0.000 0.996 256 H CA 0.363 56.504 56.048 0.155 0.000 1.157 256 H CB -0.350 29.486 29.762 0.122 0.000 1.355 256 H HN 0.359 nan 8.280 nan 0.000 0.597 257 Y N 0.312 120.511 120.300 -0.167 0.000 2.490 257 Y HA 0.153 4.704 4.550 0.001 0.000 0.281 257 Y C -0.063 175.566 175.900 -0.452 0.000 1.174 257 Y CA 0.032 57.910 58.100 -0.371 0.000 1.295 257 Y CB 0.250 38.322 38.460 -0.647 0.000 1.062 257 Y HN 0.033 nan 8.280 nan 0.000 0.522 258 F N -0.210 119.933 119.950 0.322 0.000 2.577 258 F HA 0.303 4.830 4.527 0.001 0.000 0.318 258 F C 0.091 176.089 175.800 0.329 0.000 1.065 258 F CA -2.179 56.011 58.000 0.317 0.000 0.929 258 F CB 0.743 39.898 39.000 0.258 0.000 1.237 258 F HN -0.149 nan 8.300 nan 0.000 0.468 259 D N 0.884 121.506 120.400 0.369 0.000 2.398 259 D HA 0.332 4.972 4.640 0.001 0.000 0.247 259 D C 1.048 177.396 176.300 0.080 0.000 1.227 259 D CA -0.162 53.926 54.000 0.146 0.000 0.980 259 D CB 0.441 41.093 40.800 -0.247 0.000 1.106 259 D HN 0.569 nan 8.370 nan 0.000 0.493 260 A N 0.348 123.105 122.820 -0.106 0.000 1.883 260 A HA -0.251 4.069 4.320 0.001 0.000 0.217 260 A C 2.225 179.788 177.584 -0.034 0.000 1.186 260 A CA 2.369 54.178 52.037 -0.379 0.000 0.624 260 A CB -0.858 17.861 19.000 -0.467 0.000 0.822 260 A HN 0.698 nan 8.150 nan 0.000 0.444 261 R N -0.162 120.329 120.500 -0.015 0.000 2.083 261 R HA -0.189 4.151 4.340 0.001 0.000 0.237 261 R C 2.066 178.375 176.300 0.015 0.000 1.137 261 R CA 1.991 58.104 56.100 0.021 0.000 0.951 261 R CB -0.336 29.965 30.300 0.001 0.000 0.851 261 R HN 0.688 nan 8.270 nan 0.000 0.434 262 E N -0.202 120.021 120.200 0.038 0.000 2.051 262 E HA -0.175 4.175 4.350 0.001 0.000 0.192 262 E C 2.002 178.542 176.600 -0.101 0.000 0.991 262 E CA 1.211 57.624 56.400 0.022 0.000 0.799 262 E CB -0.156 29.673 29.700 0.216 0.000 0.748 262 E HN 0.509 nan 8.360 nan 0.000 0.449 263 A N 1.520 124.355 122.820 0.024 0.000 1.940 263 A HA -0.233 4.087 4.320 0.001 0.000 0.219 263 A C 2.094 179.650 177.584 -0.047 0.000 1.176 263 A CA 1.624 53.673 52.037 0.021 0.000 0.631 263 A CB -0.492 18.612 19.000 0.173 0.000 0.814 263 A HN 0.103 nan 8.150 nan 0.000 0.446 264 R N -0.034 120.474 120.500 0.012 0.000 2.081 264 R HA -0.164 4.177 4.340 0.001 0.000 0.235 264 R C 1.964 178.119 176.300 -0.242 0.000 1.131 264 R CA 1.793 57.819 56.100 -0.124 0.000 0.960 264 R CB -0.297 29.983 30.300 -0.034 0.000 0.856 264 R HN 0.686 nan 8.270 nan 0.000 0.436 265 E N -0.189 119.858 120.200 -0.255 0.000 2.077 265 E HA -0.162 4.189 4.350 0.001 0.000 0.193 265 E C 2.023 178.251 176.600 -0.621 0.000 0.989 265 E CA 1.542 57.675 56.400 -0.446 0.000 0.800 265 E CB -0.005 29.502 29.700 -0.321 0.000 0.746 265 E HN 0.148 nan 8.360 nan 0.000 0.452 266 V N 1.396 121.060 119.914 -0.418 0.000 2.343 266 V HA -0.244 3.876 4.120 0.001 0.000 0.247 266 V C 2.209 178.129 176.094 -0.291 0.000 1.051 266 V CA 1.487 63.581 62.300 -0.344 0.000 1.036 266 V CB -0.369 31.177 31.823 -0.462 0.000 0.654 266 V HN 0.255 nan 8.190 nan 0.000 0.451 267 I N 0.606 121.018 120.570 -0.264 0.000 2.226 267 I HA -0.150 4.020 4.170 0.001 0.000 0.245 267 I C 2.615 178.577 176.117 -0.258 0.000 1.100 267 I CA 1.674 62.843 61.300 -0.217 0.000 1.374 267 I CB -0.941 36.933 38.000 -0.210 0.000 1.057 267 I HN 0.395 nan 8.210 nan 0.000 0.413 268 G N -0.118 108.482 108.800 -0.333 0.000 2.446 268 G HA2 -0.266 3.694 3.960 0.001 0.000 0.217 268 G HA3 -0.266 3.694 3.960 0.001 0.000 0.217 268 G C 1.406 176.107 174.900 -0.332 0.000 1.168 268 G CA 0.985 45.887 45.100 -0.330 0.000 0.771 268 G HN 0.460 nan 8.290 nan 0.000 0.551 269 H N 0.422 119.214 119.070 -0.463 0.000 2.353 269 H HA 0.078 4.635 4.556 0.001 0.000 0.300 269 H C 2.967 177.919 175.328 -0.627 0.000 1.090 269 H CA 0.654 56.205 56.048 -0.828 0.000 1.327 269 H CB 0.104 28.884 29.762 -1.637 0.000 1.383 269 H HN 0.442 nan 8.280 nan 0.000 0.508 270 A N 1.232 123.892 122.820 -0.267 0.000 1.877 270 A HA -0.145 4.175 4.320 0.001 0.000 0.216 270 A C 2.559 180.076 177.584 -0.112 0.000 1.186 270 A CA 1.444 53.417 52.037 -0.106 0.000 0.620 270 A CB -1.018 17.933 19.000 -0.081 0.000 0.822 270 A HN 0.469 nan 8.150 nan 0.000 0.443 271 A N -0.530 122.209 122.820 -0.136 0.000 1.940 271 A HA 0.095 4.415 4.320 0.001 0.000 0.219 271 A C 2.359 179.887 177.584 -0.094 0.000 1.176 271 A CA 1.901 53.869 52.037 -0.115 0.000 0.631 271 A CB -1.332 17.591 19.000 -0.129 0.000 0.814 271 A HN 0.790 nan 8.150 nan 0.000 0.446 272 G N -0.535 108.208 108.800 -0.095 0.000 2.471 272 G HA2 -0.082 3.878 3.960 0.001 0.000 0.219 272 G HA3 -0.082 3.878 3.960 0.001 0.000 0.219 272 G C 1.408 176.294 174.900 -0.024 0.000 1.125 272 G CA 0.856 45.922 45.100 -0.057 0.000 0.775 272 G HN 0.457 nan 8.290 nan 0.000 0.548 273 L N 0.645 121.855 121.223 -0.021 0.000 2.395 273 L HA 0.101 4.441 4.340 0.001 0.000 0.218 273 L C 0.677 177.514 176.870 -0.054 0.000 1.130 273 L CA -0.264 54.564 54.840 -0.020 0.000 0.826 273 L CB 0.030 42.047 42.059 -0.069 0.000 0.941 273 L HN -0.057 nan 8.230 nan 0.000 0.451 274 V N 1.422 121.298 119.914 -0.063 0.000 2.479 274 V HA 0.004 4.124 4.120 0.001 0.000 0.281 274 V C 0.564 176.627 176.094 -0.052 0.000 1.031 274 V CA -0.328 61.931 62.300 -0.068 0.000 1.038 274 V CB 0.529 32.306 31.823 -0.077 0.000 0.981 274 V HN 0.206 nan 8.190 nan 0.000 0.478 275 K N 5.910 126.282 120.400 -0.047 0.000 2.319 275 K HA 0.218 4.538 4.320 0.001 0.000 0.265 275 K C -2.390 174.186 176.600 -0.040 0.000 1.000 275 K CA -1.301 54.965 56.287 -0.036 0.000 0.943 275 K CB 0.064 32.547 32.500 -0.029 0.000 0.950 275 K HN 0.407 nan 8.250 nan 0.000 0.485 276 P HA -0.106 nan 4.420 nan 0.000 0.262 276 P C 0.570 177.848 177.300 -0.037 0.000 1.182 276 P CA 1.022 64.101 63.100 -0.034 0.000 0.761 276 P CB 0.431 32.115 31.700 -0.027 0.000 0.795 277 G N 1.674 110.449 108.800 -0.042 0.000 2.225 277 G HA2 -0.187 3.773 3.960 0.001 0.000 0.254 277 G HA3 -0.187 3.773 3.960 0.001 0.000 0.254 277 G C 0.659 175.524 174.900 -0.060 0.000 0.988 277 G CA 0.023 45.095 45.100 -0.046 0.000 0.625 277 G HN 0.888 nan 8.290 nan 0.000 0.527 278 G N -0.365 108.396 108.800 -0.065 0.000 2.510 278 G HA2 0.821 4.781 3.960 0.001 0.000 0.280 278 G HA3 0.821 4.781 3.960 0.001 0.000 0.280 278 G C -0.031 174.809 174.900 -0.100 0.000 1.386 278 G CA 0.327 45.376 45.100 -0.084 0.000 1.047 278 G HN 1.665 nan 8.290 nan 0.000 0.527 279 A N -1.308 121.439 122.820 -0.122 0.000 2.486 279 A HA 0.609 4.929 4.320 0.001 0.000 0.300 279 A C -1.394 176.115 177.584 -0.126 0.000 1.048 279 A CA -0.529 51.428 52.037 -0.132 0.000 0.696 279 A CB 1.916 20.811 19.000 -0.176 0.000 1.278 279 A HN 1.013 nan 8.150 nan 0.000 0.405 280 L N 2.481 123.639 121.223 -0.108 0.000 2.275 280 L HA 0.663 5.003 4.340 0.001 0.000 0.288 280 L C -1.039 175.778 176.870 -0.090 0.000 1.046 280 L CA -0.218 54.564 54.840 -0.097 0.000 0.805 280 L CB 0.710 42.714 42.059 -0.091 0.000 1.193 280 L HN 0.577 nan 8.230 nan 0.000 0.426 281 L N 6.850 128.026 121.223 -0.078 0.000 2.296 281 L HA 0.531 4.872 4.340 0.001 0.000 0.286 281 L C -0.634 176.213 176.870 -0.037 0.000 1.023 281 L CA -0.443 54.364 54.840 -0.056 0.000 0.812 281 L CB 1.402 43.437 42.059 -0.041 0.000 1.223 281 L HN 0.548 nan 8.230 nan 0.000 0.421 282 I N 4.451 125.011 120.570 -0.018 0.000 2.418 282 I HA 0.294 4.464 4.170 0.001 0.000 0.287 282 I C -0.756 175.383 176.117 0.037 0.000 1.008 282 I CA -0.604 60.701 61.300 0.009 0.000 1.104 282 I CB 2.310 40.326 38.000 0.026 0.000 1.264 282 I HN 0.377 nan 8.210 nan 0.000 0.438 283 L N 6.926 128.168 121.223 0.033 0.000 2.265 283 L HA 0.628 4.969 4.340 0.001 0.000 0.289 283 L C -0.104 176.886 176.870 0.201 0.000 1.033 283 L CA 0.636 55.526 54.840 0.083 0.000 0.814 283 L CB 1.378 43.418 42.059 -0.032 0.000 1.203 283 L HN 0.675 nan 8.230 nan 0.000 0.423 289 D N 0.301 120.734 120.400 0.055 0.000 2.221 289 D HA -0.172 4.468 4.640 0.001 0.000 0.204 289 D C 0.939 177.257 176.300 0.030 0.000 0.982 289 D CA 1.741 55.772 54.000 0.052 0.000 0.857 289 D CB 0.142 40.976 40.800 0.057 0.000 0.934 289 D HN 0.617 nan 8.370 nan 0.000 0.475 290 D N -0.569 119.846 120.400 0.025 0.000 2.312 290 D HA -0.122 4.519 4.640 0.001 0.000 0.211 290 D C 0.760 177.066 176.300 0.010 0.000 0.964 290 D CA 0.314 54.323 54.000 0.015 0.000 0.877 290 D CB -0.294 40.514 40.800 0.014 0.000 0.924 290 D HN 0.243 nan 8.370 nan 0.000 0.515 291 R N -1.591 118.917 120.500 0.014 0.000 3.989 291 R HA -0.169 4.171 4.340 0.001 0.000 0.377 291 R C 0.887 177.193 176.300 0.010 0.000 1.158 291 R CA 0.934 57.040 56.100 0.009 0.000 1.035 291 R CB -2.289 28.009 30.300 -0.004 0.000 1.557 291 R HN 0.427 nan 8.270 nan 0.000 0.551 292 V N -3.683 116.237 119.914 0.011 0.000 3.556 292 V HA 0.244 4.364 4.120 0.001 0.000 0.287 292 V C 0.571 176.673 176.094 0.012 0.000 1.422 292 V CA 0.824 63.130 62.300 0.011 0.000 1.038 292 V CB 1.169 32.997 31.823 0.008 0.000 0.850 292 V HN 0.255 nan 8.190 nan 0.000 0.437 293 T N -1.292 113.269 114.554 0.013 0.000 2.893 293 T HA 0.705 5.055 4.350 0.001 0.000 0.293 293 T C -3.240 171.466 174.700 0.010 0.000 1.027 293 T CA -2.180 59.927 62.100 0.010 0.000 0.988 293 T CB 1.926 70.800 68.868 0.011 0.000 1.043 293 T HN 0.079 nan 8.240 nan 0.000 0.461 294 P HA 0.250 nan 4.420 nan 0.000 0.267 294 P C 0.831 178.132 177.300 0.001 0.000 1.200 294 P CA -0.263 62.834 63.100 -0.004 0.000 0.772 294 P CB 0.300 31.988 31.700 -0.020 0.000 0.855 295 A N 2.650 125.472 122.820 0.004 0.000 1.933 295 A HA -0.154 4.167 4.320 0.001 0.000 0.218 295 A C 1.782 179.377 177.584 0.019 0.000 1.175 295 A CA 1.542 53.585 52.037 0.011 0.000 0.628 295 A CB -1.336 17.670 19.000 0.009 0.000 0.814 295 A HN 0.447 nan 8.150 nan 0.000 0.444 296 L N 0.131 121.361 121.223 0.012 0.000 2.362 296 L HA -0.047 4.293 4.340 0.001 0.000 0.219 296 L C 2.554 179.453 176.870 0.049 0.000 1.134 296 L CA 1.665 56.521 54.840 0.026 0.000 0.807 296 L CB -0.921 41.142 42.059 0.006 0.000 0.927 296 L HN 0.301 nan 8.230 nan 0.000 0.447 297 S N -0.649 115.064 115.700 0.022 0.000 2.387 297 S HA -0.060 4.410 4.470 0.001 0.000 0.226 297 S C 2.203 176.866 174.600 0.104 0.000 1.026 297 S CA 0.886 59.115 58.200 0.047 0.000 0.972 297 S CB -0.178 63.018 63.200 -0.006 0.000 0.814 297 S HN 0.499 nan 8.310 nan 0.000 0.477 298 A N 1.667 124.526 122.820 0.065 0.000 1.940 298 A HA -0.202 4.119 4.320 0.001 0.000 0.219 298 A C 1.843 179.474 177.584 0.078 0.000 1.176 298 A CA 2.042 54.112 52.037 0.056 0.000 0.631 298 A CB -0.817 18.203 19.000 0.034 0.000 0.814 298 A HN 0.520 nan 8.150 nan 0.000 0.446 299 D N -1.509 118.949 120.400 0.097 0.000 2.117 299 D HA -0.180 4.460 4.640 0.001 0.000 0.197 299 D C 1.622 178.040 176.300 0.197 0.000 0.987 299 D CA 1.460 55.533 54.000 0.122 0.000 0.829 299 D CB -0.269 40.588 40.800 0.096 0.000 0.961 299 D HN 0.370 nan 8.370 nan 0.000 0.460 300 F N 0.393 120.377 119.950 0.058 0.000 2.171 300 F HA -0.090 4.437 4.527 0.001 0.000 0.300 300 F C 2.504 178.316 175.800 0.021 0.000 1.090 300 F CA 1.460 59.491 58.000 0.053 0.000 1.293 300 F CB -0.712 38.260 39.000 -0.045 0.000 1.013 300 F HN -0.062 nan 8.300 nan 0.000 0.486 301 S N 0.205 115.919 115.700 0.022 0.000 2.359 301 S HA -0.209 4.262 4.470 0.001 0.000 0.224 301 S C 2.066 176.594 174.600 -0.120 0.000 1.035 301 S CA 1.547 59.686 58.200 -0.101 0.000 1.018 301 S CB -0.764 62.416 63.200 -0.032 0.000 0.876 301 S HN 0.408 nan 8.310 nan 0.000 0.448 302 L N 1.760 122.975 121.223 -0.013 0.000 2.046 302 L HA 0.045 4.385 4.340 0.001 0.000 0.208 302 L C 1.369 178.279 176.870 0.067 0.000 1.077 302 L CA 1.753 56.607 54.840 0.024 0.000 0.747 302 L CB -1.192 40.932 42.059 0.108 0.000 0.896 302 L HN 0.523 nan 8.230 nan 0.000 0.432 307 N N 0.501 119.122 118.700 -0.131 0.000 2.270 307 N HA 0.071 4.811 4.740 0.001 0.000 0.181 307 N C 0.688 176.077 175.510 -0.202 0.000 1.016 307 N CA 1.682 54.663 53.050 -0.115 0.000 0.870 307 N CB 0.401 38.814 38.487 -0.122 0.000 0.979 307 N HN 0.561 nan 8.380 nan 0.000 0.431 308 T N -1.205 113.214 114.554 -0.226 0.000 2.923 308 T HA 0.197 4.547 4.350 0.001 0.000 0.311 308 T C 0.621 175.210 174.700 -0.186 0.000 1.183 308 T CA -0.710 61.258 62.100 -0.219 0.000 1.020 308 T CB 1.410 70.151 68.868 -0.212 0.000 1.165 308 T HN -0.113 nan 8.240 nan 0.000 0.482 309 N N 1.745 120.331 118.700 -0.191 0.000 2.037 309 N HA -0.115 4.626 4.740 0.001 0.000 0.196 309 N C 1.099 176.604 175.510 -0.009 0.000 1.034 309 N CA 2.070 55.023 53.050 -0.161 0.000 0.861 309 N CB -0.278 38.050 38.487 -0.264 0.000 1.039 309 N HN 0.745 nan 8.380 nan 0.000 0.427 310 H N -1.118 117.912 119.070 -0.068 0.000 2.537 310 H HA 0.302 4.858 4.556 0.001 0.000 0.295 310 H C 0.321 175.608 175.328 -0.067 0.000 1.054 310 H CA -0.539 55.492 56.048 -0.029 0.000 1.156 310 H CB -0.144 29.647 29.762 0.049 0.000 1.468 310 H HN 0.165 nan 8.280 nan 0.000 0.551 311 G N 1.488 110.263 108.800 -0.041 0.000 2.272 311 G HA2 0.133 4.094 3.960 0.001 0.000 0.247 311 G HA3 0.133 4.094 3.960 0.001 0.000 0.247 311 G C -0.342 174.473 174.900 -0.141 0.000 1.272 311 G CA 0.099 45.103 45.100 -0.160 0.000 0.921 311 G HN 0.528 nan 8.290 nan 0.000 0.495 312 E N 1.496 121.596 120.200 -0.166 0.000 2.649 312 E HA 0.151 4.502 4.350 0.001 0.000 0.308 312 E C -1.802 174.597 176.600 -0.335 0.000 1.017 312 E CA -0.850 55.400 56.400 -0.250 0.000 0.848 312 E CB 1.091 30.619 29.700 -0.287 0.000 1.240 312 E HN 0.430 nan 8.360 nan 0.000 0.421 313 L N 5.287 126.379 121.223 -0.219 0.000 2.265 313 L HA 0.390 4.731 4.340 0.001 0.000 0.288 313 L C -0.802 175.946 176.870 -0.204 0.000 1.058 313 L CA -0.129 54.664 54.840 -0.078 0.000 0.809 313 L CB 0.483 42.624 42.059 0.137 0.000 1.179 313 L HN 0.532 nan 8.230 nan 0.000 0.429 314 H N 5.198 124.350 119.070 0.136 0.000 2.511 314 H HA 0.354 4.910 4.556 0.000 0.000 0.346 314 H C -2.148 173.259 175.328 0.132 0.000 1.128 314 H CA -2.128 53.956 56.048 0.060 0.000 1.342 314 H CB 0.640 30.462 29.762 0.099 0.000 1.470 314 H HN 0.474 nan 8.280 nan 0.000 0.546 315 P HA -0.016 nan 4.420 nan 0.000 0.265 315 P C 0.838 178.310 177.300 0.286 0.000 1.193 315 P CA 0.137 63.356 63.100 0.199 0.000 0.765 315 P CB 0.609 32.401 31.700 0.155 0.000 0.823 316 T N 4.181 118.854 114.554 0.198 0.000 2.720 316 T HA -0.094 4.256 4.350 0.001 0.000 0.268 316 T C -0.881 173.916 174.700 0.162 0.000 1.037 316 T CA 2.027 64.231 62.100 0.175 0.000 1.144 316 T CB -1.631 67.306 68.868 0.115 0.000 0.864 316 T HN 0.497 nan 8.240 nan 0.000 0.444 317 P HA -0.075 nan 4.420 nan 0.000 0.218 317 P C 0.953 178.341 177.300 0.147 0.000 1.149 317 P CA 0.742 63.913 63.100 0.119 0.000 0.817 317 P CB -0.141 31.623 31.700 0.106 0.000 0.785 318 W N 0.486 121.804 121.300 0.030 0.000 2.381 318 W HA -0.121 4.539 4.660 -0.000 0.000 0.301 318 W C 1.952 178.475 176.519 0.006 0.000 1.205 318 W CA 1.232 58.587 57.345 0.017 0.000 1.285 318 W CB -0.815 28.662 29.460 0.029 0.000 1.133 318 W HN -0.220 nan 8.180 nan 0.000 0.521 319 I N 0.924 121.592 120.570 0.165 0.000 2.163 319 I HA -0.362 3.808 4.170 0.001 0.000 0.243 319 I C 2.654 178.668 176.117 -0.170 0.000 1.085 319 I CA 1.734 63.001 61.300 -0.055 0.000 1.347 319 I CB -1.159 36.941 38.000 0.167 0.000 1.044 319 I HN 0.111 nan 8.210 nan 0.000 0.408 320 A N 0.863 123.643 122.820 -0.068 0.000 1.908 320 A HA -0.161 4.160 4.320 0.001 0.000 0.218 320 A C 2.437 179.935 177.584 -0.144 0.000 1.181 320 A CA 2.022 54.012 52.037 -0.079 0.000 0.627 320 A CB -1.480 17.506 19.000 -0.025 0.000 0.818 320 A HN 0.490 nan 8.150 nan 0.000 0.445 321 G N -0.665 108.024 108.800 -0.185 0.000 2.422 321 G HA2 -0.082 3.878 3.960 0.001 0.000 0.218 321 G HA3 -0.082 3.878 3.960 0.001 0.000 0.218 321 G C 1.482 176.202 174.900 -0.300 0.000 1.146 321 G CA 1.193 46.166 45.100 -0.212 0.000 0.769 321 G HN 0.333 nan 8.290 nan 0.000 0.547 322 V N 0.648 120.276 119.914 -0.477 0.000 2.343 322 V HA -0.176 3.944 4.120 0.001 0.000 0.247 322 V C 3.016 178.930 176.094 -0.300 0.000 1.051 322 V CA 1.493 63.508 62.300 -0.476 0.000 1.036 322 V CB -0.475 30.926 31.823 -0.702 0.000 0.654 322 V HN 0.249 nan 8.190 nan 0.000 0.451 323 V N -0.082 119.685 119.914 -0.245 0.000 2.343 323 V HA -0.266 3.855 4.120 0.001 0.000 0.247 323 V C 2.616 178.624 176.094 -0.144 0.000 1.051 323 V CA 2.065 64.262 62.300 -0.172 0.000 1.036 323 V CB -0.815 30.929 31.823 -0.131 0.000 0.654 323 V HN 0.471 nan 8.190 nan 0.000 0.451 324 R N 0.028 120.446 120.500 -0.137 0.000 2.083 324 R HA -0.190 4.151 4.340 0.001 0.000 0.237 324 R C 2.080 178.311 176.300 -0.114 0.000 1.137 324 R CA 1.871 57.905 56.100 -0.111 0.000 0.951 324 R CB -0.598 29.643 30.300 -0.097 0.000 0.851 324 R HN 0.497 nan 8.270 nan 0.000 0.434 325 D N 0.501 120.817 120.400 -0.140 0.000 2.228 325 D HA -0.142 4.498 4.640 0.001 0.000 0.203 325 D C 1.460 177.687 176.300 -0.122 0.000 0.988 325 D CA 1.422 55.344 54.000 -0.130 0.000 0.864 325 D CB -0.124 40.581 40.800 -0.159 0.000 0.928 325 D HN 0.295 nan 8.370 nan 0.000 0.469 326 A N -0.695 122.044 122.820 -0.134 0.000 2.238 326 A HA 0.413 4.733 4.320 0.001 0.000 0.208 326 A C 1.770 179.295 177.584 -0.099 0.000 1.177 326 A CA 1.108 53.070 52.037 -0.125 0.000 0.804 326 A CB -0.072 18.842 19.000 -0.145 0.000 0.823 326 A HN 0.265 nan 8.150 nan 0.000 0.482 327 G N -1.564 107.182 108.800 -0.090 0.000 2.163 327 G HA2 -0.162 3.798 3.960 0.001 0.000 0.213 327 G HA3 -0.162 3.798 3.960 0.001 0.000 0.213 327 G C -0.050 174.808 174.900 -0.071 0.000 0.991 327 G CA 0.072 45.128 45.100 -0.074 0.000 0.653 327 G HN 0.428 nan 8.290 nan 0.000 0.518 328 L N 0.818 121.993 121.223 -0.080 0.000 2.325 328 L HA 0.777 5.117 4.340 0.001 0.000 0.279 328 L C 0.863 177.692 176.870 -0.069 0.000 1.054 328 L CA -0.602 54.194 54.840 -0.075 0.000 0.804 328 L CB 1.797 43.806 42.059 -0.083 0.000 1.200 328 L HN 0.245 nan 8.230 nan 0.000 0.436 329 A N 3.245 126.029 122.820 -0.060 0.000 2.354 329 A HA 0.529 4.850 4.320 0.001 0.000 0.281 329 A C -0.228 177.324 177.584 -0.053 0.000 1.174 329 A CA -0.355 51.651 52.037 -0.053 0.000 0.828 329 A CB 0.451 19.424 19.000 -0.045 0.000 1.099 329 A HN 0.443 nan 8.150 nan 0.000 0.516 330 V N 3.158 123.043 119.914 -0.049 0.000 2.383 330 V HA 0.555 4.675 4.120 0.001 0.000 0.275 330 V C 0.992 177.066 176.094 -0.033 0.000 1.036 330 V CA 0.094 62.367 62.300 -0.045 0.000 0.889 330 V CB 1.257 33.052 31.823 -0.047 0.000 0.985 330 V HN 1.052 nan 8.190 nan 0.000 0.459 331 G N 3.988 112.769 108.800 -0.031 0.000 2.371 331 G HA2 0.707 4.668 3.960 0.001 0.000 0.326 331 G HA3 0.707 4.668 3.960 0.001 0.000 0.326 331 G C -0.780 174.113 174.900 -0.011 0.000 1.127 331 G CA -0.435 44.653 45.100 -0.021 0.000 0.885 331 G HN 0.684 nan 8.290 nan 0.000 0.477 332 E N 0.571 120.771 120.200 -0.000 0.000 2.248 332 E HA 0.491 4.842 4.350 0.001 0.000 0.267 332 E C -0.569 176.043 176.600 0.020 0.000 0.877 332 E CA -0.809 55.598 56.400 0.013 0.000 0.759 332 E CB 2.741 32.451 29.700 0.016 0.000 1.182 332 E HN 0.714 nan 8.360 nan 0.000 0.418 333 R N 0.144 120.663 120.500 0.032 0.000 2.651 333 R HA 0.560 4.900 4.340 0.001 0.000 0.278 333 R C -1.157 175.176 176.300 0.055 0.000 1.010 333 R CA -0.820 55.303 56.100 0.038 0.000 0.896 333 R CB 1.945 32.266 30.300 0.036 0.000 1.211 333 R HN 0.328 nan 8.270 nan 0.000 0.456 334 S N 3.190 118.922 115.700 0.054 0.000 2.438 334 S HA 0.542 5.012 4.470 0.001 0.000 0.316 334 S C -0.603 174.039 174.600 0.071 0.000 1.084 334 S CA -0.725 57.514 58.200 0.063 0.000 1.107 334 S CB 0.200 63.428 63.200 0.047 0.000 0.981 334 S HN 0.516 nan 8.310 nan 0.000 0.466 335 I N 5.027 125.658 120.570 0.101 0.000 2.448 335 I HA 0.508 4.678 4.170 0.001 0.000 0.281 335 I C 0.921 177.121 176.117 0.137 0.000 1.027 335 I CA -0.263 61.099 61.300 0.103 0.000 1.111 335 I CB 1.266 39.327 38.000 0.100 0.000 1.236 335 I HN 0.907 nan 8.210 nan 0.000 0.452 336 G N 5.607 114.467 108.800 0.100 0.000 2.611 336 G HA2 -0.336 3.624 3.960 0.001 0.000 0.301 336 G HA3 -0.336 3.624 3.960 0.001 0.000 0.301 336 G C 0.796 175.745 174.900 0.082 0.000 1.233 336 G CA 0.336 45.496 45.100 0.100 0.000 0.993 336 G HN 0.650 nan 8.290 nan 0.000 0.553 337 R N -0.365 120.179 120.500 0.073 0.000 2.323 337 R HA 0.235 4.575 4.340 0.001 0.000 0.198 337 R C 0.141 176.278 176.300 -0.272 0.000 0.988 337 R CA 0.432 56.465 56.100 -0.112 0.000 1.041 337 R CB 0.004 30.171 30.300 -0.223 0.000 0.926 337 R HN 0.411 nan 8.270 nan 0.000 0.476 338 Y N -0.838 119.459 120.300 -0.005 0.000 2.528 338 Y HA 0.313 4.863 4.550 0.001 0.000 0.335 338 Y C 0.441 176.357 175.900 0.026 0.000 1.093 338 Y CA -0.722 57.383 58.100 0.008 0.000 1.134 338 Y CB 1.953 40.428 38.460 0.024 0.000 1.253 338 Y HN -0.279 nan 8.280 nan 0.000 0.478 339 T N 3.383 118.056 114.554 0.199 0.000 2.807 339 T HA 0.429 4.780 4.350 0.001 0.000 0.279 339 T C -1.457 173.329 174.700 0.143 0.000 0.993 339 T CA -0.563 61.619 62.100 0.136 0.000 0.970 339 T CB 1.008 69.932 68.868 0.093 0.000 0.950 339 T HN 0.366 nan 8.240 nan 0.000 0.441 340 L N 4.805 126.090 121.223 0.102 0.000 2.265 340 L HA 0.589 4.929 4.340 0.001 0.000 0.289 340 L C -1.244 175.653 176.870 0.045 0.000 1.033 340 L CA -0.420 54.464 54.840 0.073 0.000 0.814 340 L CB 0.333 42.430 42.059 0.063 0.000 1.203 340 L HN 0.574 nan 8.230 nan 0.000 0.423 341 L N 6.632 127.875 121.223 0.033 0.000 2.282 341 L HA 0.510 4.850 4.340 0.001 0.000 0.288 341 L C -0.556 176.304 176.870 -0.016 0.000 1.033 341 L CA -0.413 54.433 54.840 0.009 0.000 0.807 341 L CB 1.453 43.518 42.059 0.010 0.000 1.209 341 L HN 0.557 nan 8.230 nan 0.000 0.423 342 I N 2.702 123.253 120.570 -0.031 0.000 2.390 342 I HA 0.319 4.489 4.170 0.001 0.000 0.283 342 I C 0.541 176.621 176.117 -0.062 0.000 1.016 342 I CA -0.300 60.966 61.300 -0.056 0.000 1.151 342 I CB 1.618 39.579 38.000 -0.064 0.000 1.293 342 I HN 0.635 nan 8.210 nan 0.000 0.458 343 G N 4.836 113.592 108.800 -0.073 0.000 2.404 343 G HA2 0.385 4.345 3.960 0.001 0.000 0.316 343 G HA3 0.385 4.345 3.960 0.001 0.000 0.316 343 G C -0.532 174.319 174.900 -0.082 0.000 1.074 343 G CA -0.286 44.769 45.100 -0.076 0.000 0.989 343 G HN 0.515 nan 8.290 nan 0.000 0.430 344 Q N 1.883 121.639 119.800 -0.074 0.000 2.296 344 Q HA 0.346 4.687 4.340 0.001 0.000 0.257 344 Q C 0.320 176.279 176.000 -0.068 0.000 0.942 344 Q CA -0.531 55.227 55.803 -0.074 0.000 0.939 344 Q CB 0.764 29.463 28.738 -0.065 0.000 1.198 344 Q HN 0.603 nan 8.270 nan 0.000 0.429 345 R N 2.823 123.282 120.500 -0.069 0.000 2.349 345 R HA 0.420 4.760 4.340 0.001 0.000 0.299 345 R C -0.642 175.626 176.300 -0.052 0.000 1.027 345 R CA -0.298 55.765 56.100 -0.061 0.000 0.958 345 R CB 0.803 31.067 30.300 -0.061 0.000 1.047 345 R HN 0.775 nan 8.270 nan 0.000 0.468 346 S N 1.775 117.447 115.700 -0.046 0.000 2.560 346 S HA 0.023 4.494 4.470 0.001 0.000 0.284 346 S C -0.163 174.416 174.600 -0.036 0.000 1.327 346 S CA -0.295 57.882 58.200 -0.039 0.000 1.055 346 S CB 1.085 64.264 63.200 -0.035 0.000 0.868 346 S HN 0.623 nan 8.310 nan 0.000 0.506 347 S N 1.499 117.180 115.700 -0.032 0.000 2.585 347 S HA 0.496 4.967 4.470 0.001 0.000 0.273 347 S C 1.520 176.105 174.600 -0.024 0.000 1.339 347 S CA 0.226 58.410 58.200 -0.027 0.000 1.028 347 S CB 0.755 63.940 63.200 -0.025 0.000 0.906 347 S HN 1.190 nan 8.310 nan 0.000 0.528 348 G N 1.197 109.985 108.800 -0.021 0.000 2.234 348 G HA2 -0.205 3.755 3.960 0.001 0.000 0.235 348 G HA3 -0.205 3.755 3.960 0.001 0.000 0.235 348 G C 0.011 174.900 174.900 -0.018 0.000 0.997 348 G CA 0.052 45.141 45.100 -0.018 0.000 0.623 348 G HN 0.657 nan 8.290 nan 0.000 0.514 349 E N 0.000 120.187 120.200 -0.021 0.000 2.725 349 E HA 0.000 4.350 4.350 0.001 0.000 0.291 349 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 349 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 349 E HN 0.000 nan 8.360 nan 0.000 0.440