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 3ob2_1_B DATA FIRST_RESID 55 DATA SEQUENCE MVEKCWKLMD KVVRLCQNPK LALKNSPPYI LDLLPDTYQH LRTILSRYEG DATA SEQUENCE KMETLGENEY FRVFMENLMK KTKQTISLFK EGKERMYEEN SQPRRNLTKL DATA SEQUENCE SLIFSHMLAE LKGIFPSGLF QGDTFRITKA DAAEFWRKAF GEKTIVPWKS DATA SEQUENCE FRQALHEVHP ISSGLEAMAL KSTIDLTCND YISVFEFDIF TRLFQPWSSL DATA SEQUENCE LRNWNSLAVT HPGYMAFLTY DEVKARLQKF IHKPGSYIFR LSCTRLGQWA DATA SEQUENCE IGYVTADGNI LQTIPHNKPL FQALIDGFRE GFYLFPDGRN QNPDLT 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 55 M HA 0.000 nan 4.480 nan 0.000 0.227 55 M C 0.000 176.161 176.300 -0.231 0.000 1.140 55 M CA 0.000 55.211 55.300 -0.148 0.000 0.988 55 M CB 0.000 32.530 32.600 -0.116 0.000 1.302 56 V N 2.597 122.316 119.914 -0.325 0.000 2.809 56 V HA -0.079 4.042 4.120 0.000 0.000 0.256 56 V C 2.047 177.554 176.094 -0.978 0.000 1.080 56 V CA 1.976 63.925 62.300 -0.584 0.000 1.102 56 V CB -1.001 30.472 31.823 -0.583 0.000 0.705 56 V HN 0.522 nan 8.190 nan 0.000 0.475 57 E N 0.693 120.512 120.200 -0.635 0.000 2.072 57 E HA -0.204 4.147 4.350 0.000 0.000 0.190 57 E C 2.104 178.591 176.600 -0.189 0.000 0.982 57 E CA 0.961 57.109 56.400 -0.419 0.000 0.803 57 E CB -0.209 29.376 29.700 -0.192 0.000 0.755 57 E HN 0.571 nan 8.360 nan 0.000 0.453 58 K N 0.797 121.099 120.400 -0.164 0.000 2.063 58 K HA -0.135 4.185 4.320 0.000 0.000 0.208 58 K C 2.249 178.818 176.600 -0.052 0.000 1.048 58 K CA 1.553 57.790 56.287 -0.083 0.000 0.928 58 K CB -0.143 32.309 32.500 -0.079 0.000 0.713 58 K HN 0.075 nan 8.250 nan 0.000 0.442 59 C N 0.016 119.255 119.300 -0.100 0.000 2.413 59 C HA -0.122 4.338 4.460 0.000 0.000 0.276 59 C C 2.341 177.426 174.990 0.159 0.000 1.248 59 C CA 0.392 59.407 59.018 -0.004 0.000 1.742 59 C CB -1.143 26.581 27.740 -0.025 0.000 2.017 59 C HN 0.666 nan 8.230 nan 0.000 0.481 60 W N 1.287 122.607 121.300 0.033 0.000 2.363 60 W HA -0.060 4.600 4.660 0.000 0.000 0.296 60 W C 2.379 178.863 176.519 -0.058 0.000 1.212 60 W CA 0.957 58.305 57.345 0.004 0.000 1.260 60 W CB -1.142 28.341 29.460 0.038 0.000 1.131 60 W HN 0.430 nan 8.180 nan 0.000 0.530 61 K N -0.138 120.369 120.400 0.177 0.000 2.103 61 K HA -0.080 4.240 4.320 0.000 0.000 0.204 61 K C 2.116 178.735 176.600 0.031 0.000 1.052 61 K CA 0.992 57.322 56.287 0.071 0.000 0.945 61 K CB -0.601 31.926 32.500 0.045 0.000 0.722 61 K HN 0.073 nan 8.250 nan 0.000 0.443 62 L N 0.502 121.748 121.223 0.038 0.000 2.017 62 L HA -0.201 4.140 4.340 0.000 0.000 0.208 62 L C 2.471 179.343 176.870 0.002 0.000 1.073 62 L CA 1.351 56.202 54.840 0.019 0.000 0.745 62 L CB -0.382 41.694 42.059 0.028 0.000 0.894 62 L HN 0.225 nan 8.230 nan 0.000 0.432 63 M N -0.758 118.857 119.600 0.025 0.000 2.080 63 M HA -0.278 4.202 4.480 0.000 0.000 0.260 63 M C 1.954 178.200 176.300 -0.090 0.000 1.068 63 M CA 1.738 57.015 55.300 -0.038 0.000 1.109 63 M CB -0.692 31.919 32.600 0.018 0.000 1.342 63 M HN 0.243 nan 8.290 nan 0.000 0.405 64 D N 0.533 120.890 120.400 -0.071 0.000 2.133 64 D HA -0.218 4.423 4.640 0.000 0.000 0.192 64 D C 1.953 178.188 176.300 -0.108 0.000 1.001 64 D CA 1.541 55.477 54.000 -0.106 0.000 0.844 64 D CB -0.168 40.581 40.800 -0.085 0.000 0.944 64 D HN 0.373 nan 8.370 nan 0.000 0.447 65 K N 0.601 120.948 120.400 -0.088 0.000 2.057 65 K HA -0.121 4.199 4.320 0.000 0.000 0.207 65 K C 2.219 178.725 176.600 -0.158 0.000 1.049 65 K CA 0.717 56.940 56.287 -0.106 0.000 0.931 65 K CB 0.017 32.471 32.500 -0.077 0.000 0.714 65 K HN -0.058 nan 8.250 nan 0.000 0.440 66 V N 0.892 120.720 119.914 -0.142 0.000 2.287 66 V HA -0.270 3.850 4.120 0.000 0.000 0.248 66 V C 2.364 178.335 176.094 -0.205 0.000 1.053 66 V CA 1.694 63.890 62.300 -0.172 0.000 1.027 66 V CB -0.390 31.359 31.823 -0.123 0.000 0.646 66 V HN 0.151 nan 8.190 nan 0.000 0.447 67 V N 1.167 120.970 119.914 -0.185 0.000 2.252 67 V HA -0.348 3.772 4.120 0.000 0.000 0.249 67 V C 2.717 178.710 176.094 -0.167 0.000 1.056 67 V CA 2.784 64.976 62.300 -0.180 0.000 1.022 67 V CB -0.954 30.763 31.823 -0.176 0.000 0.641 67 V HN 0.720 nan 8.190 nan 0.000 0.445 68 R N 0.219 120.622 120.500 -0.162 0.000 2.096 68 R HA -0.140 4.200 4.340 0.000 0.000 0.235 68 R C 2.232 178.421 176.300 -0.186 0.000 1.127 68 R CA 1.868 57.881 56.100 -0.145 0.000 0.968 68 R CB -0.598 29.631 30.300 -0.119 0.000 0.861 68 R HN 0.445 nan 8.270 nan 0.000 0.440 69 L N 0.590 121.635 121.223 -0.296 0.000 2.046 69 L HA -0.182 4.158 4.340 0.000 0.000 0.208 69 L C 2.398 179.030 176.870 -0.396 0.000 1.077 69 L CA 1.192 55.716 54.840 -0.527 0.000 0.747 69 L CB -0.283 41.167 42.059 -1.015 0.000 0.896 69 L HN 0.392 nan 8.230 nan 0.000 0.432 70 C N -0.798 118.364 119.300 -0.229 0.000 2.522 70 C HA -0.050 4.410 4.460 0.000 0.000 0.271 70 C C 2.430 177.424 174.990 0.006 0.000 1.425 70 C CA 0.094 59.107 59.018 -0.009 0.000 1.751 70 C CB -0.955 26.786 27.740 0.001 0.000 1.775 70 C HN 0.507 nan 8.230 nan 0.000 0.557 71 Q N 0.647 120.420 119.800 -0.045 0.000 2.451 71 Q HA 0.037 4.377 4.340 0.000 0.000 0.206 71 Q C 0.738 176.739 176.000 0.000 0.000 0.947 71 Q CA -0.047 55.744 55.803 -0.021 0.000 0.937 71 Q CB -0.088 28.622 28.738 -0.048 0.000 1.025 71 Q HN 0.536 nan 8.270 nan 0.000 0.511 72 N N 1.715 120.423 118.700 0.013 0.000 2.411 72 N HA -0.053 4.688 4.740 0.000 0.000 0.265 72 N C -1.949 173.557 175.510 -0.007 0.000 1.266 72 N CA -0.931 52.121 53.050 0.003 0.000 0.889 72 N CB 1.021 39.542 38.487 0.057 0.000 1.069 72 N HN -0.036 nan 8.380 nan 0.000 0.476 73 P HA -0.102 nan 4.420 nan 0.000 0.221 73 P C 0.615 177.878 177.300 -0.062 0.000 1.145 73 P CA 1.346 64.424 63.100 -0.036 0.000 0.795 73 P CB 0.283 31.956 31.700 -0.045 0.000 0.775 74 K N -0.819 119.475 120.400 -0.177 0.000 2.362 74 K HA -0.000 4.320 4.320 0.000 0.000 0.200 74 K C 1.784 178.360 176.600 -0.041 0.000 1.046 74 K CA 0.666 56.795 56.287 -0.263 0.000 0.952 74 K CB -0.414 31.598 32.500 -0.813 0.000 0.753 74 K HN 0.205 nan 8.250 nan 0.000 0.466 75 L N 0.030 121.312 121.223 0.097 0.000 2.270 75 L HA 0.062 4.402 4.340 0.000 0.000 0.210 75 L C 1.008 177.965 176.870 0.145 0.000 1.104 75 L CA 0.311 55.296 54.840 0.242 0.000 0.804 75 L CB -0.260 41.974 42.059 0.292 0.000 0.937 75 L HN 0.152 nan 8.230 nan 0.000 0.450 76 A N 0.365 123.241 122.820 0.093 0.000 2.783 76 A HA -0.229 4.091 4.320 0.000 0.000 0.292 76 A C 0.213 177.851 177.584 0.090 0.000 1.495 76 A CA 0.198 52.278 52.037 0.072 0.000 0.787 76 A CB -2.247 16.787 19.000 0.055 0.000 1.017 76 A HN 0.227 nan 8.150 nan 0.000 0.516 77 L N 0.500 121.801 121.223 0.130 0.000 2.462 77 L HA 0.249 4.589 4.340 0.000 0.000 0.272 77 L C 0.843 177.792 176.870 0.132 0.000 1.166 77 L CA 0.975 55.917 54.840 0.170 0.000 0.880 77 L CB 0.384 42.591 42.059 0.247 0.000 1.142 77 L HN 0.391 nan 8.230 nan 0.000 0.473 78 K N 3.397 123.836 120.400 0.066 0.000 2.185 78 K HA 0.154 4.474 4.320 0.000 0.000 0.271 78 K C 0.035 176.439 176.600 -0.326 0.000 1.013 78 K CA -0.703 55.546 56.287 -0.065 0.000 0.943 78 K CB 0.481 32.959 32.500 -0.037 0.000 0.998 78 K HN 0.407 nan 8.250 nan 0.000 0.468 79 N N 2.196 120.593 118.700 -0.505 0.000 2.549 79 N HA -0.020 4.720 4.740 0.000 0.000 0.267 79 N C -1.473 173.716 175.510 -0.534 0.000 1.182 79 N CA 0.334 52.815 53.050 -0.949 0.000 1.019 79 N CB -0.071 38.070 38.487 -0.576 0.000 1.380 79 N HN 0.553 nan 8.380 nan 0.000 0.505 80 S N 3.356 118.788 115.700 -0.446 0.000 2.590 80 S HA 0.395 4.865 4.470 0.000 0.000 0.286 80 S C -3.078 171.507 174.600 -0.026 0.000 1.147 80 S CA -0.964 57.131 58.200 -0.176 0.000 0.963 80 S CB 1.076 64.208 63.200 -0.114 0.000 1.124 80 S HN 0.129 nan 8.310 nan 0.000 0.458 81 P HA 0.281 nan 4.420 nan 0.000 0.268 81 P C -2.575 174.792 177.300 0.111 0.000 1.204 81 P CA -0.836 62.319 63.100 0.091 0.000 0.768 81 P CB 0.085 31.825 31.700 0.067 0.000 0.842 82 P HA 0.145 nan 4.420 nan 0.000 0.286 82 P C -1.515 175.925 177.300 0.233 0.000 1.269 82 P CA -0.230 62.965 63.100 0.157 0.000 0.787 82 P CB 0.467 32.239 31.700 0.120 0.000 0.920 83 Y N 3.933 124.267 120.300 0.057 0.000 2.464 83 Y HA 0.273 4.823 4.550 0.000 0.000 0.326 83 Y C 1.254 177.177 175.900 0.039 0.000 0.969 83 Y CA -1.282 56.845 58.100 0.046 0.000 1.270 83 Y CB 0.542 39.020 38.460 0.030 0.000 1.103 83 Y HN 0.328 nan 8.280 nan 0.000 0.491 84 I N 4.209 124.725 120.570 -0.091 0.000 2.248 84 I HA -0.329 3.842 4.170 0.000 0.000 0.248 84 I C 1.617 177.507 176.117 -0.378 0.000 1.107 84 I CA 1.658 62.850 61.300 -0.179 0.000 1.373 84 I CB 0.172 38.134 38.000 -0.063 0.000 1.055 84 I HN 0.720 nan 8.210 nan 0.000 0.418 85 L N -0.102 120.687 121.223 -0.723 0.000 2.275 85 L HA -0.190 4.150 4.340 0.000 0.000 0.215 85 L C 1.653 178.254 176.870 -0.448 0.000 1.119 85 L CA 0.864 55.319 54.840 -0.640 0.000 0.790 85 L CB -0.665 40.937 42.059 -0.762 0.000 0.919 85 L HN 0.285 nan 8.230 nan 0.000 0.443 86 D N -0.396 119.765 120.400 -0.400 0.000 2.259 86 D HA 0.007 4.647 4.640 0.000 0.000 0.216 86 D C 2.381 178.647 176.300 -0.057 0.000 0.961 86 D CA 0.632 54.578 54.000 -0.091 0.000 0.878 86 D CB 0.094 40.953 40.800 0.098 0.000 1.009 86 D HN 0.161 nan 8.370 nan 0.000 0.490 87 L N 0.488 121.672 121.223 -0.064 0.000 2.083 87 L HA -0.095 4.245 4.340 0.000 0.000 0.209 87 L C 2.388 179.232 176.870 -0.044 0.000 1.083 87 L CA 0.722 55.557 54.840 -0.007 0.000 0.752 87 L CB -0.232 41.848 42.059 0.034 0.000 0.899 87 L HN 0.039 nan 8.230 nan 0.000 0.433 88 L N -0.677 120.457 121.223 -0.147 0.000 2.044 88 L HA -0.102 4.238 4.340 0.000 0.000 0.205 88 L C -0.063 176.781 176.870 -0.043 0.000 1.075 88 L CA 1.191 55.939 54.840 -0.153 0.000 0.747 88 L CB -1.902 39.995 42.059 -0.271 0.000 0.903 88 L HN 0.178 nan 8.230 nan 0.000 0.435 89 P HA -0.158 nan 4.420 nan 0.000 0.216 89 P C 0.826 178.181 177.300 0.091 0.000 1.153 89 P CA 1.428 64.531 63.100 0.005 0.000 0.858 89 P CB -0.028 31.649 31.700 -0.039 0.000 0.789 90 D N -1.687 118.747 120.400 0.057 0.000 2.178 90 D HA -0.097 4.543 4.640 0.000 0.000 0.201 90 D C 1.786 178.154 176.300 0.112 0.000 0.980 90 D CA 1.290 55.337 54.000 0.078 0.000 0.842 90 D CB -0.991 39.848 40.800 0.065 0.000 0.948 90 D HN 0.183 nan 8.370 nan 0.000 0.472 91 T N -0.009 114.624 114.554 0.133 0.000 2.770 91 T HA -0.163 4.187 4.350 0.000 0.000 0.263 91 T C 1.767 176.596 174.700 0.216 0.000 1.039 91 T CA 0.842 63.062 62.100 0.201 0.000 1.142 91 T CB -0.527 68.488 68.868 0.245 0.000 0.868 91 T HN 0.212 nan 8.240 nan 0.000 0.435 92 Y N 2.163 122.477 120.300 0.023 0.000 2.081 92 Y HA -0.268 4.282 4.550 0.000 0.000 0.280 92 Y C 2.645 178.477 175.900 -0.113 0.000 1.163 92 Y CA 1.750 59.769 58.100 -0.135 0.000 1.135 92 Y CB -0.568 37.638 38.460 -0.422 0.000 0.970 92 Y HN 0.017 nan 8.280 nan 0.000 0.498 93 Q N -0.397 119.262 119.800 -0.235 0.000 2.096 93 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 93 Q C 2.370 178.280 176.000 -0.150 0.000 0.982 93 Q CA 2.187 57.820 55.803 -0.284 0.000 0.850 93 Q CB -0.778 27.930 28.738 -0.049 0.000 0.901 93 Q HN 0.726 nan 8.270 nan 0.000 0.422 94 H N -0.883 118.133 119.070 -0.090 0.000 2.428 94 H HA 0.022 4.578 4.556 0.000 0.000 0.296 94 H C 1.760 177.059 175.328 -0.049 0.000 1.062 94 H CA 0.943 56.963 56.048 -0.046 0.000 1.350 94 H CB 0.263 30.023 29.762 -0.003 0.000 1.403 94 H HN 0.225 nan 8.280 nan 0.000 0.533 95 L N 0.097 121.341 121.223 0.034 0.000 2.141 95 L HA -0.138 4.202 4.340 0.000 0.000 0.209 95 L C 2.883 179.767 176.870 0.024 0.000 1.094 95 L CA 0.750 55.642 54.840 0.086 0.000 0.763 95 L CB -0.265 42.013 42.059 0.364 0.000 0.908 95 L HN 0.155 nan 8.230 nan 0.000 0.437 96 R N -0.600 119.806 120.500 -0.157 0.000 2.081 96 R HA -0.138 4.202 4.340 0.000 0.000 0.235 96 R C 2.281 178.501 176.300 -0.133 0.000 1.131 96 R CA 1.872 57.858 56.100 -0.189 0.000 0.960 96 R CB -0.225 29.780 30.300 -0.491 0.000 0.856 96 R HN 0.279 nan 8.270 nan 0.000 0.436 97 T N 1.148 115.586 114.554 -0.194 0.000 2.674 97 T HA -0.124 4.226 4.350 0.000 0.000 0.265 97 T C 1.826 176.433 174.700 -0.154 0.000 1.039 97 T CA 1.463 63.449 62.100 -0.191 0.000 1.150 97 T CB -0.143 68.556 68.868 -0.281 0.000 0.864 97 T HN 0.161 nan 8.240 nan 0.000 0.427 98 I N 0.825 121.265 120.570 -0.216 0.000 2.163 98 I HA -0.170 4.000 4.170 0.000 0.000 0.243 98 I C 2.293 178.425 176.117 0.026 0.000 1.085 98 I CA 1.285 62.520 61.300 -0.109 0.000 1.347 98 I CB -0.453 37.322 38.000 -0.375 0.000 1.044 98 I HN 0.203 nan 8.210 nan 0.000 0.408 99 L N 0.443 121.644 121.223 -0.036 0.000 2.127 99 L HA -0.234 4.106 4.340 0.000 0.000 0.211 99 L C 2.811 179.715 176.870 0.057 0.000 1.089 99 L CA 1.734 56.589 54.840 0.024 0.000 0.757 99 L CB -0.763 41.324 42.059 0.048 0.000 0.899 99 L HN 0.422 nan 8.230 nan 0.000 0.434 100 S N -0.275 115.437 115.700 0.020 0.000 2.383 100 S HA -0.132 4.338 4.470 0.000 0.000 0.227 100 S C 2.059 176.656 174.600 -0.005 0.000 1.026 100 S CA 0.489 58.691 58.200 0.005 0.000 0.981 100 S CB -0.196 62.990 63.200 -0.023 0.000 0.818 100 S HN 0.324 nan 8.310 nan 0.000 0.472 101 R N -0.099 120.395 120.500 -0.009 0.000 2.276 101 R HA 0.157 4.497 4.340 0.000 0.000 0.203 101 R C 0.420 176.572 176.300 -0.246 0.000 1.017 101 R CA 0.666 56.697 56.100 -0.114 0.000 1.010 101 R CB -0.732 29.491 30.300 -0.129 0.000 0.900 101 R HN 0.638 nan 8.270 nan 0.000 0.469 102 Y N 0.472 120.751 120.300 -0.036 0.000 2.584 102 Y HA 0.233 4.783 4.550 -0.000 0.000 0.254 102 Y C 0.203 176.086 175.900 -0.030 0.000 1.177 102 Y CA -0.608 57.471 58.100 -0.034 0.000 1.216 102 Y CB 0.394 38.815 38.460 -0.064 0.000 1.172 102 Y HN -0.050 nan 8.280 nan 0.000 0.529 103 E N 0.486 120.725 120.200 0.066 0.000 2.708 103 E HA 0.087 4.437 4.350 0.000 0.000 0.260 103 E C 1.170 177.788 176.600 0.030 0.000 0.937 103 E CA 1.470 57.893 56.400 0.039 0.000 0.953 103 E CB 0.241 29.949 29.700 0.014 0.000 0.915 103 E HN 0.621 nan 8.360 nan 0.000 0.487 104 G N 4.278 113.097 108.800 0.032 0.000 4.886 104 G HA2 -0.439 3.521 3.960 0.000 0.000 0.305 104 G HA3 -0.439 3.521 3.960 0.000 0.000 0.305 104 G C 0.390 175.317 174.900 0.045 0.000 1.483 104 G CA 0.373 45.490 45.100 0.028 0.000 1.029 104 G HN 0.638 nan 8.290 nan 0.000 0.746 105 K N 1.745 122.182 120.400 0.062 0.000 3.156 105 K HA 0.306 4.626 4.320 0.000 0.000 0.276 105 K C 1.919 178.606 176.600 0.144 0.000 0.852 105 K CA 0.846 57.192 56.287 0.099 0.000 1.083 105 K CB -0.181 32.385 32.500 0.109 0.000 1.018 105 K HN 0.335 nan 8.250 nan 0.000 0.444 106 M N 0.884 120.536 119.600 0.087 0.000 2.202 106 M HA -0.174 4.306 4.480 0.000 0.000 0.262 106 M C 1.909 178.211 176.300 0.003 0.000 1.063 106 M CA 1.614 56.935 55.300 0.035 0.000 1.097 106 M CB -0.806 31.804 32.600 0.016 0.000 1.382 106 M HN 0.481 nan 8.290 nan 0.000 0.413 107 E N 0.804 121.016 120.200 0.021 0.000 2.110 107 E HA -0.220 4.130 4.350 0.000 0.000 0.225 107 E C 1.658 178.262 176.600 0.006 0.000 1.063 107 E CA 3.265 59.674 56.400 0.015 0.000 0.906 107 E CB -0.638 29.077 29.700 0.026 0.000 0.795 107 E HN 0.474 nan 8.360 nan 0.000 0.479 108 T N 0.800 115.376 114.554 0.037 0.000 2.665 108 T HA -0.197 4.153 4.350 0.000 0.000 0.268 108 T C 1.843 176.497 174.700 -0.077 0.000 1.035 108 T CA 1.526 63.645 62.100 0.032 0.000 1.151 108 T CB -0.583 68.368 68.868 0.139 0.000 0.862 108 T HN 0.207 nan 8.240 nan 0.000 0.438 109 L N 1.524 122.633 121.223 -0.191 0.000 2.042 109 L HA 0.053 4.393 4.340 0.000 0.000 0.210 109 L C 2.561 179.288 176.870 -0.239 0.000 1.076 109 L CA 1.990 56.540 54.840 -0.483 0.000 0.749 109 L CB -1.090 40.531 42.059 -0.729 0.000 0.893 109 L HN 0.329 nan 8.230 nan 0.000 0.432 110 G N -1.579 107.153 108.800 -0.112 0.000 2.471 110 G HA2 -0.167 3.793 3.960 0.000 0.000 0.219 110 G HA3 -0.167 3.793 3.960 0.000 0.000 0.219 110 G C 1.384 176.276 174.900 -0.012 0.000 1.125 110 G CA 0.446 45.532 45.100 -0.023 0.000 0.775 110 G HN 0.436 nan 8.290 nan 0.000 0.548 111 E N 0.524 120.701 120.200 -0.038 0.000 2.299 111 E HA -0.032 4.319 4.350 0.000 0.000 0.193 111 E C 0.855 177.427 176.600 -0.048 0.000 0.998 111 E CA -0.295 56.086 56.400 -0.032 0.000 0.851 111 E CB -0.144 29.538 29.700 -0.030 0.000 0.795 111 E HN 0.375 nan 8.360 nan 0.000 0.492 112 N N 2.404 121.055 118.700 -0.082 0.000 2.411 112 N HA -0.107 4.633 4.740 0.000 0.000 0.265 112 N C 0.860 176.356 175.510 -0.023 0.000 1.266 112 N CA 0.369 53.340 53.050 -0.133 0.000 0.889 112 N CB 0.952 39.294 38.487 -0.242 0.000 1.069 112 N HN 0.132 nan 8.380 nan 0.000 0.476 113 E N 3.701 123.877 120.200 -0.040 0.000 2.015 113 E HA -0.243 4.107 4.350 0.000 0.000 0.191 113 E C 1.158 177.771 176.600 0.022 0.000 0.991 113 E CA 1.144 57.540 56.400 -0.006 0.000 0.802 113 E CB -0.194 29.512 29.700 0.010 0.000 0.759 113 E HN 0.763 nan 8.360 nan 0.000 0.447 114 Y N 0.567 120.877 120.300 0.017 0.000 2.102 114 Y HA -0.316 4.234 4.550 -0.000 0.000 0.280 114 Y C 2.048 178.072 175.900 0.206 0.000 1.178 114 Y CA 2.144 60.314 58.100 0.117 0.000 1.146 114 Y CB -0.727 37.894 38.460 0.268 0.000 0.968 114 Y HN 0.125 nan 8.280 nan 0.000 0.504 115 F N 0.708 120.624 119.950 -0.057 0.000 2.216 115 F HA -0.107 4.420 4.527 0.000 0.000 0.300 115 F C 2.600 178.308 175.800 -0.153 0.000 1.085 115 F CA 1.867 59.789 58.000 -0.130 0.000 1.326 115 F CB -0.464 38.535 39.000 -0.002 0.000 1.027 115 F HN 0.008 nan 8.300 nan 0.000 0.497 116 R N -0.203 120.226 120.500 -0.119 0.000 2.066 116 R HA -0.101 4.239 4.340 0.000 0.000 0.232 116 R C 2.129 178.279 176.300 -0.249 0.000 1.131 116 R CA 1.787 57.780 56.100 -0.179 0.000 0.955 116 R CB -0.590 29.662 30.300 -0.080 0.000 0.851 116 R HN 0.213 nan 8.270 nan 0.000 0.432 117 V N 0.914 120.666 119.914 -0.270 0.000 2.282 117 V HA -0.285 3.835 4.120 0.000 0.000 0.249 117 V C 2.055 177.960 176.094 -0.316 0.000 1.057 117 V CA 2.149 64.264 62.300 -0.307 0.000 1.032 117 V CB -0.779 30.783 31.823 -0.435 0.000 0.645 117 V HN 0.330 nan 8.190 nan 0.000 0.447 118 F N -0.006 119.596 119.950 -0.580 0.000 2.069 118 F HA -0.236 4.291 4.527 0.000 0.000 0.298 118 F C 2.475 178.021 175.800 -0.423 0.000 1.113 118 F CA 2.012 59.689 58.000 -0.538 0.000 1.214 118 F CB -0.182 38.379 39.000 -0.732 0.000 0.978 118 F HN 0.018 nan 8.300 nan 0.000 0.474 119 M N 0.344 119.729 119.600 -0.357 0.000 2.117 119 M HA -0.215 4.265 4.480 0.000 0.000 0.262 119 M C 2.209 178.339 176.300 -0.284 0.000 1.065 119 M CA 1.686 56.782 55.300 -0.341 0.000 1.114 119 M CB -1.571 30.757 32.600 -0.453 0.000 1.361 119 M HN 0.379 nan 8.290 nan 0.000 0.408 120 E N 0.280 120.326 120.200 -0.256 0.000 2.058 120 E HA -0.262 4.088 4.350 0.000 0.000 0.194 120 E C 1.852 178.340 176.600 -0.186 0.000 0.997 120 E CA 1.691 57.984 56.400 -0.179 0.000 0.801 120 E CB -0.052 29.569 29.700 -0.133 0.000 0.746 120 E HN 0.449 nan 8.360 nan 0.000 0.450 121 N N 0.154 118.701 118.700 -0.255 0.000 2.142 121 N HA -0.169 4.571 4.740 0.000 0.000 0.186 121 N C 1.899 177.236 175.510 -0.288 0.000 1.023 121 N CA 0.971 53.868 53.050 -0.255 0.000 0.852 121 N CB -0.290 38.024 38.487 -0.288 0.000 0.998 121 N HN 0.204 nan 8.380 nan 0.000 0.424 122 L N 0.566 121.536 121.223 -0.423 0.000 2.013 122 L HA -0.112 4.228 4.340 0.000 0.000 0.212 122 L C 2.330 179.159 176.870 -0.069 0.000 1.073 122 L CA 1.814 56.501 54.840 -0.255 0.000 0.753 122 L CB -0.762 41.126 42.059 -0.285 0.000 0.890 122 L HN 0.381 nan 8.230 nan 0.000 0.432 123 M N -0.992 118.550 119.600 -0.098 0.000 2.086 123 M HA -0.272 4.208 4.480 0.000 0.000 0.261 123 M C 2.263 178.545 176.300 -0.031 0.000 1.067 123 M CA 1.920 57.193 55.300 -0.046 0.000 1.116 123 M CB -0.147 32.413 32.600 -0.067 0.000 1.348 123 M HN 0.203 nan 8.290 nan 0.000 0.407 124 K N -0.081 120.280 120.400 -0.064 0.000 2.063 124 K HA -0.162 4.158 4.320 0.000 0.000 0.208 124 K C 2.033 178.605 176.600 -0.045 0.000 1.048 124 K CA 1.262 57.515 56.287 -0.056 0.000 0.928 124 K CB -0.092 32.363 32.500 -0.075 0.000 0.713 124 K HN 0.235 nan 8.250 nan 0.000 0.442 125 K N 0.170 120.529 120.400 -0.069 0.000 2.057 125 K HA -0.085 4.235 4.320 0.000 0.000 0.206 125 K C 2.394 179.066 176.600 0.121 0.000 1.050 125 K CA 1.917 58.145 56.287 -0.100 0.000 0.935 125 K CB -0.716 31.566 32.500 -0.364 0.000 0.715 125 K HN 0.387 nan 8.250 nan 0.000 0.439 126 T N -0.532 114.171 114.554 0.249 0.000 2.746 126 T HA -0.112 4.238 4.350 0.000 0.000 0.267 126 T C 1.951 176.734 174.700 0.139 0.000 1.039 126 T CA 1.150 63.413 62.100 0.271 0.000 1.142 126 T CB -0.092 68.876 68.868 0.167 0.000 0.866 126 T HN 0.144 nan 8.240 nan 0.000 0.444 127 K N 0.861 121.306 120.400 0.075 0.000 2.032 127 K HA -0.160 4.160 4.320 0.000 0.000 0.209 127 K C 2.720 179.350 176.600 0.050 0.000 1.048 127 K CA 1.676 57.990 56.287 0.046 0.000 0.927 127 K CB -0.287 32.223 32.500 0.016 0.000 0.712 127 K HN 0.533 nan 8.250 nan 0.000 0.441 128 Q N 0.440 120.261 119.800 0.036 0.000 2.096 128 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 128 Q C 1.678 177.716 176.000 0.062 0.000 0.982 128 Q CA 2.141 57.956 55.803 0.021 0.000 0.850 128 Q CB -0.040 28.684 28.738 -0.024 0.000 0.901 128 Q HN 0.268 nan 8.270 nan 0.000 0.422 129 T N 1.055 115.684 114.554 0.124 0.000 2.708 129 T HA -0.142 4.208 4.350 0.000 0.000 0.266 129 T C 1.813 176.672 174.700 0.265 0.000 1.037 129 T CA 1.493 63.719 62.100 0.211 0.000 1.146 129 T CB -0.228 68.831 68.868 0.319 0.000 0.865 129 T HN 0.256 nan 8.240 nan 0.000 0.435 130 I N 1.150 121.829 120.570 0.181 0.000 2.179 130 I HA -0.204 3.966 4.170 0.000 0.000 0.242 130 I C 2.792 179.001 176.117 0.153 0.000 1.088 130 I CA 1.268 62.654 61.300 0.143 0.000 1.357 130 I CB -0.408 37.627 38.000 0.058 0.000 1.051 130 I HN 0.237 nan 8.210 nan 0.000 0.409 131 S N 0.891 116.650 115.700 0.098 0.000 2.374 131 S HA -0.236 4.234 4.470 0.000 0.000 0.227 131 S C 2.108 176.746 174.600 0.064 0.000 1.037 131 S CA 1.810 60.049 58.200 0.065 0.000 1.024 131 S CB -0.500 62.719 63.200 0.032 0.000 0.861 131 S HN 0.391 nan 8.310 nan 0.000 0.456 132 L N 0.123 121.384 121.223 0.064 0.000 2.083 132 L HA 0.149 4.489 4.340 0.000 0.000 0.209 132 L C 1.937 178.782 176.870 -0.042 0.000 1.083 132 L CA 1.850 56.681 54.840 -0.015 0.000 0.752 132 L CB -0.833 41.191 42.059 -0.060 0.000 0.899 132 L HN 0.358 nan 8.230 nan 0.000 0.433 133 F N 0.267 120.199 119.950 -0.031 0.000 2.186 133 F HA -0.139 4.388 4.527 0.000 0.000 0.299 133 F C 2.574 178.351 175.800 -0.039 0.000 1.090 133 F CA 1.874 59.848 58.000 -0.043 0.000 1.307 133 F CB -0.383 38.608 39.000 -0.015 0.000 1.019 133 F HN 0.095 nan 8.300 nan 0.000 0.489 134 K N 0.773 121.282 120.400 0.182 0.000 1.991 134 K HA -0.246 4.074 4.320 0.000 0.000 0.212 134 K C 1.795 178.421 176.600 0.044 0.000 1.049 134 K CA 2.266 58.609 56.287 0.093 0.000 0.932 134 K CB -0.209 32.330 32.500 0.065 0.000 0.717 134 K HN 0.285 nan 8.250 nan 0.000 0.441 135 E N -0.937 119.273 120.200 0.017 0.000 2.152 135 E HA -0.067 4.283 4.350 0.000 0.000 0.192 135 E C 1.944 178.520 176.600 -0.039 0.000 0.983 135 E CA 0.914 57.306 56.400 -0.012 0.000 0.818 135 E CB -0.049 29.638 29.700 -0.022 0.000 0.758 135 E HN 0.546 nan 8.360 nan 0.000 0.467 136 G N 0.848 109.603 108.800 -0.074 0.000 2.511 136 G HA2 -0.150 3.811 3.960 0.000 0.000 0.217 136 G HA3 -0.150 3.811 3.960 0.000 0.000 0.217 136 G C 0.480 175.303 174.900 -0.128 0.000 1.133 136 G CA 0.492 45.514 45.100 -0.130 0.000 0.792 136 G HN 0.081 nan 8.290 nan 0.000 0.539 137 K N -0.117 120.239 120.400 -0.074 0.000 1.691 137 K HA -0.305 4.015 4.320 0.000 0.000 0.123 137 K C 1.903 178.421 176.600 -0.137 0.000 1.045 137 K CA 2.016 58.282 56.287 -0.033 0.000 0.330 137 K CB -0.883 31.622 32.500 0.008 0.000 0.652 137 K HN 0.427 nan 8.250 nan 0.000 0.869 138 E N 2.190 122.360 120.200 -0.052 0.000 2.435 138 E HA -0.080 4.270 4.350 0.000 0.000 0.195 138 E C 1.541 178.053 176.600 -0.145 0.000 1.029 138 E CA 1.128 57.523 56.400 -0.008 0.000 0.865 138 E CB -0.098 29.700 29.700 0.163 0.000 0.833 138 E HN 0.399 nan 8.360 nan 0.000 0.510 139 R N -0.142 120.255 120.500 -0.171 0.000 2.316 139 R HA 0.129 4.470 4.340 0.000 0.000 0.202 139 R C 1.910 178.045 176.300 -0.275 0.000 1.029 139 R CA 0.668 56.669 56.100 -0.164 0.000 1.018 139 R CB -0.149 30.079 30.300 -0.119 0.000 0.888 139 R HN 0.115 nan 8.270 nan 0.000 0.471 140 M N -0.654 118.636 119.600 -0.517 0.000 2.229 140 M HA -0.114 4.366 4.480 0.000 0.000 0.264 140 M C 1.098 177.104 176.300 -0.490 0.000 1.063 140 M CA 1.615 56.532 55.300 -0.639 0.000 1.114 140 M CB -0.419 31.634 32.600 -0.912 0.000 1.387 140 M HN 0.120 nan 8.290 nan 0.000 0.420 141 Y N 0.206 120.497 120.300 -0.016 0.000 2.523 141 Y HA 0.160 4.710 4.550 0.000 0.000 0.279 141 Y C 0.461 176.360 175.900 -0.002 0.000 1.139 141 Y CA -0.549 57.555 58.100 0.007 0.000 1.296 141 Y CB -0.832 37.644 38.460 0.026 0.000 1.045 141 Y HN 0.264 nan 8.280 nan 0.000 0.538 142 E N 2.238 122.464 120.200 0.043 0.000 1.996 142 E HA 0.127 4.477 4.350 0.000 0.000 0.280 142 E C -0.356 176.247 176.600 0.004 0.000 1.092 142 E CA -0.394 56.022 56.400 0.026 0.000 0.862 142 E CB 0.073 29.771 29.700 -0.003 0.000 1.066 142 E HN 0.407 nan 8.360 nan 0.000 0.396 143 E N 3.633 123.847 120.200 0.023 0.000 2.481 143 E HA -0.071 4.279 4.350 0.000 0.000 0.263 143 E C 0.187 176.784 176.600 -0.006 0.000 0.992 143 E CA -0.204 56.203 56.400 0.010 0.000 0.938 143 E CB 0.226 29.938 29.700 0.020 0.000 0.933 143 E HN 0.408 nan 8.360 nan 0.000 0.453 144 N N -0.669 118.022 118.700 -0.014 0.000 2.980 144 N HA -0.208 4.532 4.740 0.000 0.000 0.219 144 N C -0.379 175.112 175.510 -0.031 0.000 0.883 144 N CA 1.370 54.407 53.050 -0.021 0.000 1.018 144 N CB -1.667 36.809 38.487 -0.019 0.000 1.041 144 N HN 0.743 nan 8.380 nan 0.000 0.592 145 S N 0.209 115.885 115.700 -0.041 0.000 2.585 145 S HA 0.286 4.756 4.470 0.000 0.000 0.273 145 S C 1.314 175.875 174.600 -0.066 0.000 1.339 145 S CA 0.001 58.168 58.200 -0.056 0.000 1.028 145 S CB 2.385 65.541 63.200 -0.073 0.000 0.906 145 S HN 0.170 nan 8.310 nan 0.000 0.528 146 Q N 2.043 121.803 119.800 -0.066 0.000 2.020 146 Q HA 0.053 4.393 4.340 0.000 0.000 0.202 146 Q C -0.941 175.002 176.000 -0.096 0.000 0.982 146 Q CA 2.064 57.825 55.803 -0.071 0.000 0.838 146 Q CB -1.770 26.931 28.738 -0.062 0.000 0.899 146 Q HN 0.684 nan 8.270 nan 0.000 0.423 147 P HA -0.153 nan 4.420 nan 0.000 0.217 147 P C 0.764 177.946 177.300 -0.198 0.000 1.148 147 P CA 1.555 64.554 63.100 -0.168 0.000 0.828 147 P CB -0.006 31.574 31.700 -0.200 0.000 0.783 148 R N 0.219 120.619 120.500 -0.166 0.000 2.073 148 R HA -0.078 4.262 4.340 0.000 0.000 0.229 148 R C 2.290 178.532 176.300 -0.096 0.000 1.120 148 R CA 1.479 57.490 56.100 -0.147 0.000 0.967 148 R CB -1.168 29.071 30.300 -0.102 0.000 0.862 148 R HN -0.124 nan 8.270 nan 0.000 0.436 149 R N 0.841 121.295 120.500 -0.077 0.000 2.105 149 R HA -0.032 4.309 4.340 0.000 0.000 0.239 149 R C 1.479 177.738 176.300 -0.067 0.000 1.135 149 R CA 2.010 58.077 56.100 -0.054 0.000 0.967 149 R CB -0.760 29.511 30.300 -0.048 0.000 0.861 149 R HN 0.318 nan 8.270 nan 0.000 0.442 150 N N 0.414 119.057 118.700 -0.094 0.000 2.166 150 N HA -0.156 4.584 4.740 0.000 0.000 0.186 150 N C 1.536 176.993 175.510 -0.088 0.000 1.019 150 N CA 1.350 54.338 53.050 -0.103 0.000 0.856 150 N CB -0.418 37.999 38.487 -0.115 0.000 0.993 150 N HN 0.223 nan 8.380 nan 0.000 0.426 151 L N 1.343 122.507 121.223 -0.099 0.000 2.046 151 L HA -0.111 4.229 4.340 0.000 0.000 0.208 151 L C 1.918 178.799 176.870 0.019 0.000 1.077 151 L CA 1.721 56.531 54.840 -0.050 0.000 0.747 151 L CB -1.209 40.776 42.059 -0.123 0.000 0.896 151 L HN 0.088 nan 8.230 nan 0.000 0.432 152 T N -0.329 114.231 114.554 0.009 0.000 2.665 152 T HA -0.290 4.061 4.350 0.000 0.000 0.268 152 T C 1.879 176.604 174.700 0.041 0.000 1.035 152 T CA 2.020 64.146 62.100 0.043 0.000 1.151 152 T CB -0.289 68.601 68.868 0.037 0.000 0.862 152 T HN 0.382 nan 8.240 nan 0.000 0.438 153 K N 0.715 121.112 120.400 -0.006 0.000 2.057 153 K HA -0.007 4.313 4.320 0.000 0.000 0.206 153 K C 2.308 178.865 176.600 -0.072 0.000 1.050 153 K CA 0.986 57.248 56.287 -0.043 0.000 0.935 153 K CB -0.345 32.065 32.500 -0.150 0.000 0.715 153 K HN 0.260 nan 8.250 nan 0.000 0.439 154 L N 0.924 122.104 121.223 -0.072 0.000 2.043 154 L HA -0.238 4.102 4.340 0.000 0.000 0.212 154 L C 2.459 179.360 176.870 0.052 0.000 1.075 154 L CA 1.539 56.328 54.840 -0.085 0.000 0.752 154 L CB -0.404 41.652 42.059 -0.005 0.000 0.891 154 L HN 0.197 nan 8.230 nan 0.000 0.432 155 S N -0.275 115.524 115.700 0.166 0.000 2.370 155 S HA -0.184 4.286 4.470 0.000 0.000 0.226 155 S C 1.864 176.546 174.600 0.137 0.000 1.033 155 S CA 1.142 59.485 58.200 0.238 0.000 1.011 155 S CB -0.365 62.941 63.200 0.176 0.000 0.852 155 S HN 0.175 nan 8.310 nan 0.000 0.457 156 L N 1.679 122.926 121.223 0.039 0.000 2.046 156 L HA 0.017 4.357 4.340 0.000 0.000 0.208 156 L C 2.023 178.721 176.870 -0.286 0.000 1.077 156 L CA 1.393 56.165 54.840 -0.112 0.000 0.747 156 L CB -0.899 41.172 42.059 0.020 0.000 0.896 156 L HN 0.306 nan 8.230 nan 0.000 0.432 157 I N -1.804 118.705 120.570 -0.102 0.000 2.163 157 I HA -0.361 3.809 4.170 0.000 0.000 0.243 157 I C 2.264 178.329 176.117 -0.086 0.000 1.085 157 I CA 1.235 62.489 61.300 -0.077 0.000 1.347 157 I CB -0.395 37.481 38.000 -0.206 0.000 1.044 157 I HN 0.116 nan 8.210 nan 0.000 0.408 158 F N 0.433 120.394 119.950 0.017 0.000 2.126 158 F HA -0.278 4.249 4.527 0.000 0.000 0.299 158 F C 2.949 178.793 175.800 0.074 0.000 1.096 158 F CA 1.808 59.836 58.000 0.047 0.000 1.255 158 F CB -1.040 37.982 39.000 0.036 0.000 0.997 158 F HN 0.027 nan 8.300 nan 0.000 0.479 159 S N -1.159 114.655 115.700 0.190 0.000 2.368 159 S HA -0.196 4.274 4.470 0.000 0.000 0.224 159 S C 1.928 176.666 174.600 0.231 0.000 1.029 159 S CA 1.453 59.745 58.200 0.154 0.000 0.988 159 S CB -0.508 62.735 63.200 0.072 0.000 0.838 159 S HN 0.553 nan 8.310 nan 0.000 0.462 160 H N 0.221 119.417 119.070 0.210 0.000 2.357 160 H HA 0.021 4.577 4.556 0.000 0.000 0.301 160 H C 2.331 177.791 175.328 0.219 0.000 1.082 160 H CA 1.646 57.826 56.048 0.220 0.000 1.342 160 H CB -0.129 29.765 29.762 0.219 0.000 1.389 160 H HN 0.372 nan 8.280 nan 0.000 0.511 161 M N 0.118 119.925 119.600 0.345 0.000 2.080 161 M HA -0.170 4.310 4.480 0.000 0.000 0.260 161 M C 2.302 178.857 176.300 0.426 0.000 1.068 161 M CA 1.249 56.773 55.300 0.374 0.000 1.109 161 M CB -0.166 32.592 32.600 0.264 0.000 1.342 161 M HN 0.229 nan 8.290 nan 0.000 0.405 162 L N 0.573 121.990 121.223 0.324 0.000 2.056 162 L HA -0.018 4.322 4.340 0.000 0.000 0.207 162 L C 2.549 179.454 176.870 0.059 0.000 1.078 162 L CA 1.918 56.883 54.840 0.207 0.000 0.749 162 L CB -0.868 41.299 42.059 0.181 0.000 0.901 162 L HN 0.185 nan 8.230 nan 0.000 0.433 163 A N -0.612 122.263 122.820 0.092 0.000 1.865 163 A HA -0.301 4.019 4.320 0.000 0.000 0.217 163 A C 2.344 179.700 177.584 -0.379 0.000 1.191 163 A CA 2.020 54.074 52.037 0.028 0.000 0.623 163 A CB -0.872 18.288 19.000 0.267 0.000 0.826 163 A HN 0.619 nan 8.150 nan 0.000 0.444 164 E N -0.635 119.237 120.200 -0.546 0.000 2.058 164 E HA -0.223 4.127 4.350 0.000 0.000 0.194 164 E C 1.970 178.290 176.600 -0.467 0.000 0.997 164 E CA 1.473 57.198 56.400 -1.125 0.000 0.801 164 E CB -0.238 29.255 29.700 -0.345 0.000 0.746 164 E HN 0.433 nan 8.360 nan 0.000 0.450 165 L N 1.541 122.713 121.223 -0.084 0.000 2.042 165 L HA -0.209 4.131 4.340 0.000 0.000 0.210 165 L C 2.157 179.041 176.870 0.022 0.000 1.076 165 L CA 1.919 56.755 54.840 -0.006 0.000 0.749 165 L CB -0.224 41.672 42.059 -0.272 0.000 0.893 165 L HN 0.009 nan 8.230 nan 0.000 0.432 166 K N -0.964 119.332 120.400 -0.174 0.000 2.148 166 K HA -0.059 4.261 4.320 0.000 0.000 0.204 166 K C 1.944 178.537 176.600 -0.011 0.000 1.050 166 K CA 1.021 57.199 56.287 -0.182 0.000 0.942 166 K CB -0.522 31.813 32.500 -0.274 0.000 0.724 166 K HN 0.558 nan 8.250 nan 0.000 0.446 167 G N 0.961 109.703 108.800 -0.096 0.000 2.448 167 G HA2 -0.133 3.827 3.960 0.000 0.000 0.218 167 G HA3 -0.133 3.827 3.960 0.000 0.000 0.218 167 G C 1.355 176.361 174.900 0.177 0.000 1.135 167 G CA 0.283 45.466 45.100 0.138 0.000 0.784 167 G HN 0.055 nan 8.290 nan 0.000 0.543 168 I N -0.601 119.961 120.570 -0.013 0.000 2.867 168 I HA 0.280 4.450 4.170 0.000 0.000 0.265 168 I C 0.389 176.391 176.117 -0.192 0.000 1.162 168 I CA 0.168 61.373 61.300 -0.157 0.000 1.471 168 I CB -0.527 37.205 38.000 -0.445 0.000 1.123 168 I HN 0.019 nan 8.210 nan 0.000 0.440 169 F N 3.529 123.534 119.950 0.090 0.000 2.550 169 F HA 0.328 4.855 4.527 0.000 0.000 0.312 169 F C -2.143 173.784 175.800 0.212 0.000 1.256 169 F CA -2.146 55.964 58.000 0.183 0.000 1.182 169 F CB 0.171 39.330 39.000 0.265 0.000 1.383 169 F HN -0.098 nan 8.300 nan 0.000 0.541 170 P HA 0.083 nan 4.420 nan 0.000 0.276 170 P C 0.443 177.851 177.300 0.181 0.000 1.235 170 P CA 0.521 63.732 63.100 0.185 0.000 0.772 170 P CB 1.613 33.359 31.700 0.078 0.000 0.871 171 S N 2.148 117.976 115.700 0.213 0.000 3.127 171 S HA -0.190 4.280 4.470 0.000 0.000 0.281 171 S C 1.194 175.850 174.600 0.095 0.000 1.293 171 S CA 1.637 59.913 58.200 0.127 0.000 1.156 171 S CB -2.014 61.225 63.200 0.065 0.000 1.389 171 S HN 1.079 nan 8.310 nan 0.000 0.672 172 G N -0.967 107.926 108.800 0.156 0.000 2.176 172 G HA2 -0.249 3.711 3.960 0.000 0.000 0.253 172 G HA3 -0.249 3.711 3.960 0.000 0.000 0.253 172 G C -0.317 174.812 174.900 0.382 0.000 0.979 172 G CA 0.302 45.470 45.100 0.115 0.000 0.641 172 G HN 0.801 nan 8.290 nan 0.000 0.530 173 L N 0.628 122.043 121.223 0.320 0.000 2.322 173 L HA 0.768 5.108 4.340 0.000 0.000 0.281 173 L C 0.266 177.237 176.870 0.168 0.000 1.014 173 L CA -1.709 53.305 54.840 0.290 0.000 0.815 173 L CB 0.997 43.089 42.059 0.056 0.000 1.247 173 L HN 0.178 nan 8.230 nan 0.000 0.421 174 F N 4.047 123.986 119.950 -0.018 0.000 2.590 174 F HA 0.104 4.631 4.527 -0.000 0.000 0.389 174 F C 0.813 176.443 175.800 -0.283 0.000 1.049 174 F CA 0.663 58.306 58.000 -0.594 0.000 1.199 174 F CB 0.317 39.058 39.000 -0.432 0.000 1.058 174 F HN 0.601 nan 8.300 nan 0.000 0.556 175 Q N 4.301 123.493 119.800 -1.014 0.000 2.086 175 Q HA 0.164 4.504 4.340 0.000 0.000 0.220 175 Q C 1.738 177.262 176.000 -0.793 0.000 0.792 175 Q CA 0.378 55.752 55.803 -0.716 0.000 1.062 175 Q CB 1.086 29.637 28.738 -0.313 0.000 1.198 175 Q HN 0.989 nan 8.270 nan 0.000 0.466 176 G N 2.433 110.329 108.800 -1.507 0.000 2.450 176 G HA2 -0.267 3.693 3.960 0.000 0.000 0.220 176 G HA3 -0.267 3.693 3.960 0.000 0.000 0.220 176 G C 1.155 175.868 174.900 -0.311 0.000 1.130 176 G CA 1.359 46.006 45.100 -0.756 0.000 0.760 176 G HN 0.432 nan 8.290 nan 0.000 0.557 177 D N 0.399 120.595 120.400 -0.340 0.000 2.317 177 D HA -0.083 4.557 4.640 0.000 0.000 0.211 177 D C 1.925 178.228 176.300 0.006 0.000 0.966 177 D CA 1.431 55.432 54.000 0.003 0.000 0.876 177 D CB -0.827 40.056 40.800 0.138 0.000 0.927 177 D HN 0.394 nan 8.370 nan 0.000 0.519 178 T N -3.152 111.360 114.554 -0.071 0.000 3.129 178 T HA 0.198 4.548 4.350 0.000 0.000 0.267 178 T C 0.298 174.978 174.700 -0.034 0.000 1.018 178 T CA -0.878 61.201 62.100 -0.035 0.000 0.903 178 T CB -1.125 67.704 68.868 -0.064 0.000 1.067 178 T HN -0.014 nan 8.240 nan 0.000 0.549 179 F N 3.595 123.455 119.950 -0.149 0.000 2.604 179 F HA 0.150 4.676 4.527 -0.000 0.000 0.393 179 F C 0.698 176.452 175.800 -0.077 0.000 1.043 179 F CA -0.235 57.689 58.000 -0.126 0.000 1.227 179 F CB 0.377 39.286 39.000 -0.152 0.000 1.016 179 F HN 0.061 nan 8.300 nan 0.000 0.556 180 R N 7.577 127.760 120.500 -0.528 0.000 2.230 180 R HA 0.353 4.693 4.340 0.000 0.000 0.337 180 R C -0.501 175.669 176.300 -0.217 0.000 1.063 180 R CA -0.583 55.355 56.100 -0.271 0.000 0.935 180 R CB 0.450 30.598 30.300 -0.254 0.000 1.121 180 R HN 0.592 nan 8.270 nan 0.000 0.486 181 I N 2.050 122.659 120.570 0.066 0.000 2.618 181 I HA -0.102 4.068 4.170 0.000 0.000 0.284 181 I C 1.463 177.612 176.117 0.054 0.000 1.146 181 I CA 0.413 61.808 61.300 0.157 0.000 1.425 181 I CB 1.232 39.380 38.000 0.247 0.000 1.383 181 I HN 0.645 nan 8.210 nan 0.000 0.562 182 T N 4.165 118.740 114.554 0.034 0.000 2.737 182 T HA -0.046 4.304 4.350 0.000 0.000 0.265 182 T C 0.803 175.515 174.700 0.020 0.000 1.038 182 T CA 0.996 63.096 62.100 -0.000 0.000 1.144 182 T CB 0.012 68.869 68.868 -0.018 0.000 0.866 182 T HN 0.316 nan 8.240 nan 0.000 0.434 183 K N 1.751 122.174 120.400 0.039 0.000 2.276 183 K HA 0.553 4.873 4.320 0.000 0.000 0.285 183 K C 1.054 177.685 176.600 0.052 0.000 1.062 183 K CA -0.383 55.937 56.287 0.055 0.000 0.918 183 K CB 1.032 33.582 32.500 0.083 0.000 1.055 183 K HN 0.140 nan 8.250 nan 0.000 0.477 184 A N 3.460 126.307 122.820 0.044 0.000 1.908 184 A HA -0.205 4.115 4.320 0.000 0.000 0.218 184 A C 1.348 178.934 177.584 0.003 0.000 1.181 184 A CA 1.758 53.814 52.037 0.032 0.000 0.627 184 A CB -0.179 18.840 19.000 0.032 0.000 0.818 184 A HN 0.672 nan 8.150 nan 0.000 0.445 185 D N -0.101 120.292 120.400 -0.012 0.000 2.144 185 D HA -0.004 4.636 4.640 0.000 0.000 0.200 185 D C 2.211 178.232 176.300 -0.466 0.000 0.978 185 D CA 1.397 55.304 54.000 -0.155 0.000 0.833 185 D CB -0.437 40.344 40.800 -0.030 0.000 0.961 185 D HN 0.436 nan 8.370 nan 0.000 0.470 186 A N 1.092 123.729 122.820 -0.305 0.000 1.902 186 A HA -0.047 4.273 4.320 0.000 0.000 0.217 186 A C 2.322 180.022 177.584 0.194 0.000 1.181 186 A CA 2.165 54.053 52.037 -0.248 0.000 0.623 186 A CB -0.752 18.256 19.000 0.013 0.000 0.818 186 A HN 0.228 nan 8.150 nan 0.000 0.443 187 A N -0.315 122.607 122.820 0.170 0.000 1.883 187 A HA -0.234 4.086 4.320 0.000 0.000 0.217 187 A C 2.040 179.722 177.584 0.163 0.000 1.186 187 A CA 1.921 54.090 52.037 0.220 0.000 0.624 187 A CB -0.680 18.400 19.000 0.132 0.000 0.822 187 A HN 0.669 nan 8.150 nan 0.000 0.444 188 E N -1.273 118.959 120.200 0.055 0.000 2.097 188 E HA -0.249 4.101 4.350 0.000 0.000 0.196 188 E C 1.775 178.383 176.600 0.013 0.000 1.000 188 E CA 1.648 58.059 56.400 0.019 0.000 0.804 188 E CB -0.280 29.412 29.700 -0.013 0.000 0.740 188 E HN 0.661 nan 8.360 nan 0.000 0.454 189 F N 0.428 120.287 119.950 -0.152 0.000 2.113 189 F HA -0.190 4.337 4.527 0.001 0.000 0.297 189 F C 2.105 177.853 175.800 -0.087 0.000 1.103 189 F CA 1.695 59.617 58.000 -0.130 0.000 1.248 189 F CB -0.432 38.443 39.000 -0.208 0.000 0.999 189 F HN 0.194 nan 8.300 nan 0.000 0.475 190 W N 1.900 123.091 121.300 -0.181 0.000 2.381 190 W HA -0.146 4.514 4.660 0.000 0.000 0.301 190 W C 2.128 178.513 176.519 -0.224 0.000 1.205 190 W CA 1.295 58.463 57.345 -0.296 0.000 1.285 190 W CB -0.373 28.967 29.460 -0.200 0.000 1.133 190 W HN -0.027 nan 8.180 nan 0.000 0.521 191 R N 0.859 121.436 120.500 0.129 0.000 2.083 191 R HA -0.197 4.143 4.340 0.000 0.000 0.237 191 R C 2.110 178.317 176.300 -0.155 0.000 1.137 191 R CA 1.782 57.906 56.100 0.041 0.000 0.951 191 R CB -1.410 28.933 30.300 0.072 0.000 0.851 191 R HN 0.261 nan 8.270 nan 0.000 0.434 192 K N 0.117 120.377 120.400 -0.234 0.000 2.097 192 K HA -0.024 4.296 4.320 0.000 0.000 0.205 192 K C 1.760 178.071 176.600 -0.482 0.000 1.050 192 K CA 1.424 57.536 56.287 -0.291 0.000 0.938 192 K CB 0.043 32.403 32.500 -0.234 0.000 0.718 192 K HN 0.167 nan 8.250 nan 0.000 0.442 193 A N -0.482 121.827 122.820 -0.852 0.000 2.044 193 A HA 0.112 4.432 4.320 0.000 0.000 0.213 193 A C 0.973 177.810 177.584 -1.245 0.000 1.169 193 A CA 0.412 51.713 52.037 -1.226 0.000 0.724 193 A CB 0.100 17.928 19.000 -1.953 0.000 0.840 193 A HN 0.309 nan 8.150 nan 0.000 0.463 194 F N -1.336 118.228 119.950 -0.643 0.000 2.798 194 F HA 0.427 4.954 4.527 0.000 0.000 0.328 194 F C 1.679 177.302 175.800 -0.296 0.000 1.098 194 F CA -0.239 57.412 58.000 -0.582 0.000 1.172 194 F CB -0.158 38.211 39.000 -1.051 0.000 1.072 194 F HN 0.368 nan 8.300 nan 0.000 0.555 195 G N 1.435 110.183 108.800 -0.087 0.000 2.629 195 G HA2 -0.372 3.588 3.960 0.000 0.000 0.313 195 G HA3 -0.372 3.588 3.960 0.000 0.000 0.313 195 G C 0.965 175.967 174.900 0.171 0.000 1.217 195 G CA 0.797 45.917 45.100 0.032 0.000 0.994 195 G HN 0.386 nan 8.290 nan 0.000 0.549 196 E N 0.957 121.264 120.200 0.178 0.000 2.476 196 E HA 0.140 4.490 4.350 0.000 0.000 0.196 196 E C 0.483 177.252 176.600 0.282 0.000 1.029 196 E CA -0.426 56.109 56.400 0.226 0.000 0.896 196 E CB 0.225 30.018 29.700 0.155 0.000 1.012 196 E HN 0.222 nan 8.360 nan 0.000 0.475 197 K N 0.863 121.437 120.400 0.291 0.000 2.561 197 K HA -0.039 4.282 4.320 0.000 0.000 0.280 197 K C 0.856 177.720 176.600 0.440 0.000 0.975 197 K CA 0.574 57.044 56.287 0.305 0.000 1.024 197 K CB 0.888 33.506 32.500 0.196 0.000 0.883 197 K HN -0.005 nan 8.250 nan 0.000 0.496 198 T N 1.874 116.627 114.554 0.332 0.000 3.039 198 T HA 0.161 4.511 4.350 0.000 0.000 0.250 198 T C 0.557 175.410 174.700 0.255 0.000 1.052 198 T CA 0.312 62.560 62.100 0.248 0.000 1.125 198 T CB 0.180 69.218 68.868 0.282 0.000 0.908 198 T HN 0.505 nan 8.240 nan 0.000 0.473 199 I N 1.811 122.549 120.570 0.281 0.000 2.607 199 I HA 0.493 4.663 4.170 0.000 0.000 0.290 199 I C -1.610 174.612 176.117 0.174 0.000 1.129 199 I CA -1.037 60.413 61.300 0.249 0.000 1.042 199 I CB 1.946 40.065 38.000 0.199 0.000 1.242 199 I HN -0.067 nan 8.210 nan 0.000 0.421 200 V N 4.100 124.109 119.914 0.160 0.000 2.914 200 V HA 0.769 4.889 4.120 0.000 0.000 0.314 200 V C -2.853 173.403 176.094 0.271 0.000 1.084 200 V CA -2.428 59.897 62.300 0.041 0.000 0.963 200 V CB 1.569 33.064 31.823 -0.546 0.000 1.025 200 V HN 0.488 nan 8.190 nan 0.000 0.432 201 P HA 0.045 nan 4.420 nan 0.000 0.269 201 P C 0.472 177.797 177.300 0.042 0.000 1.215 201 P CA -0.067 62.989 63.100 -0.074 0.000 0.780 201 P CB 0.433 32.077 31.700 -0.094 0.000 0.898 202 W N 3.190 124.430 121.300 -0.100 0.000 2.317 202 W HA -0.272 4.388 4.660 0.001 0.000 0.318 202 W C 1.050 177.631 176.519 0.103 0.000 1.227 202 W CA 1.681 59.045 57.345 0.032 0.000 1.269 202 W CB -0.496 28.952 29.460 -0.020 0.000 1.155 202 W HN 0.273 nan 8.180 nan 0.000 0.484 203 K N 0.632 120.898 120.400 -0.224 0.000 2.063 203 K HA -0.214 4.106 4.320 0.000 0.000 0.208 203 K C 2.450 178.901 176.600 -0.248 0.000 1.048 203 K CA 2.064 58.178 56.287 -0.288 0.000 0.928 203 K CB -1.082 31.369 32.500 -0.081 0.000 0.713 203 K HN 0.016 nan 8.250 nan 0.000 0.442 204 S N -0.149 115.482 115.700 -0.115 0.000 2.356 204 S HA -0.152 4.318 4.470 0.000 0.000 0.223 204 S C 1.770 176.391 174.600 0.036 0.000 1.032 204 S CA 1.038 59.226 58.200 -0.021 0.000 1.005 204 S CB -0.377 62.834 63.200 0.019 0.000 0.867 204 S HN 0.353 nan 8.310 nan 0.000 0.449 205 F N 2.793 122.641 119.950 -0.169 0.000 2.102 205 F HA 0.009 4.536 4.527 -0.000 0.000 0.298 205 F C 2.461 178.162 175.800 -0.165 0.000 1.105 205 F CA 1.997 59.959 58.000 -0.063 0.000 1.239 205 F CB -0.607 38.327 39.000 -0.111 0.000 0.991 205 F HN 0.132 nan 8.300 nan 0.000 0.474 206 R N 0.246 120.367 120.500 -0.632 0.000 2.096 206 R HA -0.242 4.098 4.340 0.000 0.000 0.240 206 R C 2.221 178.311 176.300 -0.350 0.000 1.139 206 R CA 2.346 58.016 56.100 -0.716 0.000 0.952 206 R CB -0.496 29.224 30.300 -0.968 0.000 0.854 206 R HN 0.453 nan 8.270 nan 0.000 0.436 207 Q N -0.459 119.193 119.800 -0.246 0.000 2.046 207 Q HA -0.079 4.261 4.340 0.000 0.000 0.200 207 Q C 2.205 178.175 176.000 -0.051 0.000 0.975 207 Q CA 1.575 57.315 55.803 -0.105 0.000 0.836 207 Q CB -0.115 28.570 28.738 -0.087 0.000 0.896 207 Q HN 0.469 nan 8.270 nan 0.000 0.428 208 A N 0.832 123.603 122.820 -0.081 0.000 1.908 208 A HA -0.198 4.122 4.320 0.000 0.000 0.218 208 A C 2.045 179.692 177.584 0.106 0.000 1.181 208 A CA 1.312 53.300 52.037 -0.081 0.000 0.627 208 A CB -0.659 18.165 19.000 -0.292 0.000 0.818 208 A HN 0.355 nan 8.150 nan 0.000 0.445 209 L N -0.942 120.271 121.223 -0.017 0.000 2.056 209 L HA -0.135 4.205 4.340 0.000 0.000 0.207 209 L C 2.328 179.182 176.870 -0.026 0.000 1.078 209 L CA 2.773 57.561 54.840 -0.086 0.000 0.749 209 L CB -0.851 40.934 42.059 -0.456 0.000 0.901 209 L HN 0.625 nan 8.230 nan 0.000 0.433 210 H N -0.238 118.763 119.070 -0.115 0.000 2.422 210 H HA -0.176 4.380 4.556 0.000 0.000 0.298 210 H C 1.982 177.288 175.328 -0.036 0.000 1.098 210 H CA 2.156 58.163 56.048 -0.068 0.000 1.315 210 H CB 0.059 29.776 29.762 -0.075 0.000 1.382 210 H HN 0.542 nan 8.280 nan 0.000 0.523 211 E N -0.940 119.222 120.200 -0.064 0.000 2.274 211 E HA -0.064 4.286 4.350 0.000 0.000 0.194 211 E C 1.814 178.345 176.600 -0.115 0.000 0.996 211 E CA 0.967 57.300 56.400 -0.110 0.000 0.840 211 E CB 0.377 30.056 29.700 -0.035 0.000 0.772 211 E HN 0.345 nan 8.360 nan 0.000 0.491 212 V N -0.321 119.549 119.914 -0.074 0.000 2.788 212 V HA 0.013 4.133 4.120 0.000 0.000 0.241 212 V C 0.432 176.285 176.094 -0.401 0.000 1.083 212 V CA 0.535 62.742 62.300 -0.155 0.000 1.103 212 V CB 0.204 32.053 31.823 0.043 0.000 0.800 212 V HN 0.213 nan 8.190 nan 0.000 0.476 213 H N 0.582 119.543 119.070 -0.182 0.000 2.887 213 H HA 0.362 4.918 4.556 0.000 0.000 0.300 213 H C -2.734 172.493 175.328 -0.168 0.000 1.038 213 H CA -2.144 53.782 56.048 -0.204 0.000 1.352 213 H CB 1.551 31.133 29.762 -0.300 0.000 1.473 213 H HN 0.220 nan 8.280 nan 0.000 0.503 214 P HA 0.074 nan 4.420 nan 0.000 0.267 214 P C 0.245 177.635 177.300 0.151 0.000 1.205 214 P CA 0.108 63.127 63.100 -0.134 0.000 0.765 214 P CB 0.834 32.452 31.700 -0.137 0.000 0.828 215 I N 2.120 122.924 120.570 0.390 0.000 2.342 215 I HA 0.064 4.234 4.170 0.000 0.000 0.291 215 I C 1.546 177.791 176.117 0.213 0.000 1.010 215 I CA 0.180 61.633 61.300 0.254 0.000 1.308 215 I CB 0.870 38.989 38.000 0.199 0.000 1.400 215 I HN 0.328 nan 8.210 nan 0.000 0.488 216 S N 3.096 118.898 115.700 0.171 0.000 2.399 216 S HA -0.090 4.380 4.470 0.000 0.000 0.231 216 S C 0.614 175.276 174.600 0.103 0.000 1.022 216 S CA 1.223 59.501 58.200 0.130 0.000 0.983 216 S CB -0.110 63.157 63.200 0.111 0.000 0.803 216 S HN 0.892 nan 8.310 nan 0.000 0.480 217 S N -2.316 113.446 115.700 0.104 0.000 2.595 217 S HA 0.555 5.025 4.470 0.000 0.000 0.270 217 S C 0.734 175.387 174.600 0.089 0.000 1.145 217 S CA -0.267 57.981 58.200 0.080 0.000 0.825 217 S CB 0.868 64.116 63.200 0.079 0.000 1.107 217 S HN 0.104 nan 8.310 nan 0.000 0.461 218 G N 0.575 109.419 108.800 0.072 0.000 2.418 218 G HA2 -0.003 3.957 3.960 0.000 0.000 0.217 218 G HA3 -0.003 3.957 3.960 0.000 0.000 0.217 218 G C 1.150 176.116 174.900 0.110 0.000 1.158 218 G CA 0.845 45.996 45.100 0.085 0.000 0.771 218 G HN 0.661 nan 8.290 nan 0.000 0.545 219 L N 0.043 121.324 121.223 0.097 0.000 2.046 219 L HA -0.059 4.281 4.340 0.000 0.000 0.208 219 L C 2.796 179.755 176.870 0.148 0.000 1.077 219 L CA 1.550 56.451 54.840 0.100 0.000 0.747 219 L CB -0.372 41.732 42.059 0.076 0.000 0.896 219 L HN 0.372 nan 8.230 nan 0.000 0.432 220 E N 0.365 120.669 120.200 0.174 0.000 2.077 220 E HA -0.259 4.091 4.350 0.000 0.000 0.193 220 E C 2.192 178.987 176.600 0.325 0.000 0.989 220 E CA 1.236 57.804 56.400 0.280 0.000 0.800 220 E CB 0.017 29.878 29.700 0.269 0.000 0.746 220 E HN 0.456 nan 8.360 nan 0.000 0.452 221 A N 1.012 123.980 122.820 0.247 0.000 1.908 221 A HA -0.212 4.108 4.320 0.000 0.000 0.218 221 A C 2.163 179.908 177.584 0.268 0.000 1.181 221 A CA 1.814 54.030 52.037 0.298 0.000 0.627 221 A CB -0.425 18.754 19.000 0.299 0.000 0.818 221 A HN 0.289 nan 8.150 nan 0.000 0.445 222 M N -0.515 119.187 119.600 0.170 0.000 2.175 222 M HA -0.048 4.432 4.480 0.000 0.000 0.264 222 M C 2.515 178.858 176.300 0.071 0.000 1.063 222 M CA 1.396 56.726 55.300 0.050 0.000 1.119 222 M CB -1.663 30.966 32.600 0.048 0.000 1.377 222 M HN 0.484 nan 8.290 nan 0.000 0.415 223 A N 0.246 123.186 122.820 0.201 0.000 1.908 223 A HA -0.178 4.142 4.320 0.000 0.000 0.218 223 A C 2.238 180.070 177.584 0.415 0.000 1.181 223 A CA 1.570 53.806 52.037 0.331 0.000 0.627 223 A CB -0.916 18.327 19.000 0.404 0.000 0.818 223 A HN 0.432 nan 8.150 nan 0.000 0.445 224 L N -0.154 121.224 121.223 0.258 0.000 2.072 224 L HA -0.055 4.285 4.340 0.000 0.000 0.205 224 L C 2.253 179.003 176.870 -0.201 0.000 1.079 224 L CA 2.613 57.316 54.840 -0.228 0.000 0.752 224 L CB -0.590 41.187 42.059 -0.469 0.000 0.906 224 L HN 0.461 nan 8.230 nan 0.000 0.436 225 K N -0.635 119.573 120.400 -0.320 0.000 2.026 225 K HA -0.182 4.138 4.320 0.000 0.000 0.208 225 K C 2.166 178.553 176.600 -0.354 0.000 1.048 225 K CA 1.746 57.521 56.287 -0.853 0.000 0.929 225 K CB -0.267 31.334 32.500 -1.498 0.000 0.713 225 K HN 0.565 nan 8.250 nan 0.000 0.439 226 S N -0.663 114.967 115.700 -0.118 0.000 2.453 226 S HA -0.074 4.396 4.470 0.000 0.000 0.231 226 S C 1.747 176.493 174.600 0.243 0.000 1.005 226 S CA 1.383 59.633 58.200 0.084 0.000 0.949 226 S CB -0.340 62.945 63.200 0.141 0.000 0.774 226 S HN 0.333 nan 8.310 nan 0.000 0.510 227 T N 2.271 116.963 114.554 0.229 0.000 2.812 227 T HA 0.174 4.524 4.350 0.000 0.000 0.264 227 T C 1.659 176.486 174.700 0.210 0.000 1.042 227 T CA 1.293 63.577 62.100 0.308 0.000 1.140 227 T CB -0.343 68.820 68.868 0.492 0.000 0.870 227 T HN 0.516 nan 8.240 nan 0.000 0.445 228 I N 0.618 121.217 120.570 0.048 0.000 2.852 228 I HA 0.050 4.220 4.170 0.000 0.000 0.264 228 I C 0.449 176.583 176.117 0.027 0.000 1.179 228 I CA 0.655 61.960 61.300 0.008 0.000 1.480 228 I CB 0.301 38.120 38.000 -0.303 0.000 1.111 228 I HN -0.035 nan 8.210 nan 0.000 0.441 229 D N 1.474 121.886 120.400 0.020 0.000 2.619 229 D HA 0.065 4.705 4.640 0.000 0.000 0.224 229 D C 1.396 177.802 176.300 0.178 0.000 1.133 229 D CA 0.147 54.183 54.000 0.059 0.000 1.017 229 D CB -0.088 40.689 40.800 -0.037 0.000 1.077 229 D HN 0.319 nan 8.370 nan 0.000 0.503 230 L N 0.882 122.210 121.223 0.174 0.000 2.131 230 L HA -0.145 4.195 4.340 0.000 0.000 0.210 230 L C 2.212 179.301 176.870 0.364 0.000 1.092 230 L CA 1.514 56.505 54.840 0.251 0.000 0.759 230 L CB -0.531 41.533 42.059 0.009 0.000 0.903 230 L HN 0.374 nan 8.230 nan 0.000 0.435 231 T N -5.064 109.635 114.554 0.242 0.000 3.107 231 T HA 0.027 4.377 4.350 0.000 0.000 0.249 231 T C 0.914 175.655 174.700 0.070 0.000 1.096 231 T CA -0.117 62.081 62.100 0.164 0.000 1.012 231 T CB -0.776 68.183 68.868 0.152 0.000 0.977 231 T HN 0.340 nan 8.240 nan 0.000 0.527 232 C N 3.757 123.113 119.300 0.094 0.000 3.727 232 C HA -0.109 4.352 4.460 0.000 0.000 0.293 232 C C 1.095 176.077 174.990 -0.014 0.000 1.339 232 C CA 0.670 59.695 59.018 0.012 0.000 2.150 232 C CB -2.742 24.960 27.740 -0.063 0.000 1.383 232 C HN 0.959 nan 8.230 nan 0.000 0.614 233 N N -1.000 117.722 118.700 0.037 0.000 2.194 233 N HA 0.090 4.830 4.740 0.000 0.000 0.231 233 N C 0.152 175.720 175.510 0.096 0.000 1.247 233 N CA 0.480 53.571 53.050 0.068 0.000 0.884 233 N CB 0.046 38.597 38.487 0.107 0.000 1.146 233 N HN 0.617 nan 8.380 nan 0.000 0.516 234 D N -0.572 119.837 120.400 0.016 0.000 3.018 234 D HA -0.249 4.391 4.640 0.000 0.000 0.224 234 D C -0.971 175.285 176.300 -0.074 0.000 1.185 234 D CA 1.101 55.077 54.000 -0.041 0.000 0.858 234 D CB -1.523 39.218 40.800 -0.099 0.000 1.112 234 D HN 0.456 nan 8.370 nan 0.000 0.415 235 Y N -0.518 119.853 120.300 0.118 0.000 2.509 235 Y HA 0.484 5.034 4.550 -0.000 0.000 0.341 235 Y C 0.733 176.713 175.900 0.133 0.000 1.038 235 Y CA -1.074 57.109 58.100 0.140 0.000 1.089 235 Y CB 1.249 39.781 38.460 0.121 0.000 1.241 235 Y HN -0.192 nan 8.280 nan 0.000 0.468 236 I N 2.422 123.163 120.570 0.286 0.000 2.339 236 I HA 0.238 4.408 4.170 0.000 0.000 0.290 236 I C 0.157 176.412 176.117 0.229 0.000 0.994 236 I CA -0.756 60.630 61.300 0.144 0.000 1.191 236 I CB 0.915 38.807 38.000 -0.178 0.000 1.343 236 I HN 0.624 nan 8.210 nan 0.000 0.458 237 S N 4.921 120.734 115.700 0.188 0.000 2.632 237 S HA 0.277 4.747 4.470 0.000 0.000 0.271 237 S C 1.128 175.640 174.600 -0.146 0.000 1.260 237 S CA -0.589 57.675 58.200 0.107 0.000 1.010 237 S CB 2.086 65.355 63.200 0.114 0.000 0.965 237 S HN 0.462 nan 8.310 nan 0.000 0.534 238 V N 1.861 121.499 119.914 -0.461 0.000 2.490 238 V HA -0.077 4.044 4.120 0.000 0.000 0.250 238 V C 1.668 177.327 176.094 -0.725 0.000 1.061 238 V CA 2.158 63.839 62.300 -1.031 0.000 1.064 238 V CB -1.100 30.103 31.823 -1.034 0.000 0.670 238 V HN 0.893 nan 8.190 nan 0.000 0.461 239 F N 1.247 120.694 119.950 -0.839 0.000 2.084 239 F HA -0.133 4.394 4.527 -0.000 0.000 0.296 239 F C 2.322 178.000 175.800 -0.204 0.000 1.111 239 F CA 2.388 60.019 58.000 -0.616 0.000 1.224 239 F CB -0.232 38.475 39.000 -0.487 0.000 0.991 239 F HN 0.223 nan 8.300 nan 0.000 0.471 240 E N -0.385 119.861 120.200 0.076 0.000 2.085 240 E HA -0.268 4.082 4.350 0.000 0.000 0.194 240 E C 2.065 178.670 176.600 0.008 0.000 0.994 240 E CA 1.637 58.066 56.400 0.048 0.000 0.801 240 E CB -0.485 29.286 29.700 0.119 0.000 0.743 240 E HN 0.520 nan 8.360 nan 0.000 0.453 241 F N 1.988 121.849 119.950 -0.148 0.000 2.095 241 F HA -0.242 4.285 4.527 0.001 0.000 0.298 241 F C 1.938 177.764 175.800 0.043 0.000 1.104 241 F CA 2.053 60.041 58.000 -0.020 0.000 1.232 241 F CB -0.256 38.692 39.000 -0.087 0.000 0.987 241 F HN -0.059 nan 8.300 nan 0.000 0.475 242 D N 0.244 120.577 120.400 -0.111 0.000 2.104 242 D HA -0.218 4.422 4.640 0.000 0.000 0.194 242 D C 2.247 178.423 176.300 -0.207 0.000 0.994 242 D CA 2.019 55.934 54.000 -0.142 0.000 0.830 242 D CB -0.320 40.487 40.800 0.011 0.000 0.959 242 D HN 0.439 nan 8.370 nan 0.000 0.452 243 I N -0.470 119.932 120.570 -0.281 0.000 2.179 243 I HA -0.213 3.957 4.170 0.000 0.000 0.242 243 I C 2.086 178.113 176.117 -0.151 0.000 1.088 243 I CA 0.766 61.904 61.300 -0.270 0.000 1.357 243 I CB -0.356 37.447 38.000 -0.329 0.000 1.051 243 I HN 0.056 nan 8.210 nan 0.000 0.409 244 F N 1.884 121.740 119.950 -0.157 0.000 2.095 244 F HA -0.315 4.212 4.527 0.000 0.000 0.298 244 F C 2.826 178.660 175.800 0.056 0.000 1.104 244 F CA 2.327 60.335 58.000 0.012 0.000 1.232 244 F CB -0.465 38.550 39.000 0.025 0.000 0.987 244 F HN 0.141 nan 8.300 nan 0.000 0.475 245 T N -1.882 112.709 114.554 0.062 0.000 2.951 245 T HA -0.080 4.270 4.350 0.000 0.000 0.268 245 T C 2.000 176.693 174.700 -0.013 0.000 1.073 245 T CA 0.964 63.091 62.100 0.044 0.000 1.134 245 T CB -0.456 68.361 68.868 -0.085 0.000 0.884 245 T HN 0.293 nan 8.240 nan 0.000 0.479 246 R N 0.694 121.138 120.500 -0.094 0.000 2.066 246 R HA 0.197 4.537 4.340 0.000 0.000 0.232 246 R C 2.524 178.731 176.300 -0.155 0.000 1.131 246 R CA 1.229 57.269 56.100 -0.099 0.000 0.955 246 R CB -0.643 29.579 30.300 -0.130 0.000 0.851 246 R HN 0.340 nan 8.270 nan 0.000 0.432 247 L N -0.616 120.407 121.223 -0.333 0.000 2.083 247 L HA -0.135 4.205 4.340 0.000 0.000 0.209 247 L C 1.090 177.681 176.870 -0.464 0.000 1.083 247 L CA 1.196 55.694 54.840 -0.570 0.000 0.752 247 L CB -0.043 41.340 42.059 -1.127 0.000 0.899 247 L HN 0.136 nan 8.230 nan 0.000 0.433 248 F N -0.756 119.102 119.950 -0.153 0.000 2.698 248 F HA 0.153 4.680 4.527 -0.000 0.000 0.304 248 F C 1.139 176.928 175.800 -0.018 0.000 1.108 248 F CA -0.946 56.978 58.000 -0.127 0.000 1.263 248 F CB -0.235 38.508 39.000 -0.428 0.000 1.013 248 F HN 0.095 nan 8.300 nan 0.000 0.532 249 Q N 2.249 122.128 119.800 0.133 0.000 2.479 249 Q HA 0.161 4.501 4.340 0.000 0.000 0.267 249 Q C -2.507 173.606 176.000 0.190 0.000 1.071 249 Q CA -1.574 54.328 55.803 0.166 0.000 0.935 249 Q CB -0.197 28.619 28.738 0.131 0.000 1.295 249 Q HN 0.035 nan 8.270 nan 0.000 0.476 250 P HA -0.087 nan 4.420 nan 0.000 0.278 250 P C -0.110 177.325 177.300 0.224 0.000 1.238 250 P CA -0.470 62.747 63.100 0.195 0.000 0.794 250 P CB 0.453 32.248 31.700 0.158 0.000 0.955 251 W N 3.369 124.737 121.300 0.113 0.000 2.325 251 W HA -0.213 4.447 4.660 0.001 0.000 0.299 251 W C 1.567 178.202 176.519 0.194 0.000 1.215 251 W CA 2.520 59.949 57.345 0.141 0.000 1.244 251 W CB -0.734 28.834 29.460 0.180 0.000 1.140 251 W HN 0.451 nan 8.180 nan 0.000 0.523 252 S N 0.387 116.241 115.700 0.257 0.000 2.419 252 S HA -0.181 4.289 4.470 0.000 0.000 0.233 252 S C 1.428 176.103 174.600 0.124 0.000 1.016 252 S CA 1.476 59.800 58.200 0.207 0.000 0.974 252 S CB -0.857 62.457 63.200 0.191 0.000 0.786 252 S HN 0.251 nan 8.310 nan 0.000 0.492 253 S N 0.108 115.819 115.700 0.019 0.000 2.711 253 S HA 0.413 4.883 4.470 0.000 0.000 0.247 253 S C 0.824 175.339 174.600 -0.141 0.000 1.079 253 S CA -0.317 57.870 58.200 -0.022 0.000 1.050 253 S CB 0.096 63.310 63.200 0.024 0.000 0.885 253 S HN 0.285 nan 8.310 nan 0.000 0.498 254 L N 1.841 122.801 121.223 -0.439 0.000 1.976 254 L HA -0.144 4.196 4.340 0.000 0.000 0.223 254 L C 2.019 178.796 176.870 -0.155 0.000 1.081 254 L CA 2.152 56.764 54.840 -0.381 0.000 0.784 254 L CB -0.571 41.000 42.059 -0.813 0.000 0.896 254 L HN 0.524 nan 8.230 nan 0.000 0.438 255 L N -1.376 119.691 121.223 -0.260 0.000 2.156 255 L HA -0.133 4.207 4.340 0.000 0.000 0.208 255 L C 2.738 179.727 176.870 0.198 0.000 1.095 255 L CA 0.965 55.847 54.840 0.070 0.000 0.770 255 L CB -0.537 41.549 42.059 0.045 0.000 0.914 255 L HN 0.273 nan 8.230 nan 0.000 0.439 256 R N 0.203 120.758 120.500 0.092 0.000 2.091 256 R HA -0.151 4.189 4.340 0.000 0.000 0.238 256 R C 2.093 178.502 176.300 0.181 0.000 1.136 256 R CA 1.511 57.678 56.100 0.113 0.000 0.959 256 R CB -0.453 29.890 30.300 0.072 0.000 0.856 256 R HN 0.464 nan 8.270 nan 0.000 0.437 257 N N 0.200 119.042 118.700 0.237 0.000 2.084 257 N HA -0.213 4.527 4.740 0.000 0.000 0.190 257 N C 1.384 177.057 175.510 0.271 0.000 1.030 257 N CA 1.249 54.533 53.050 0.391 0.000 0.849 257 N CB -0.592 38.145 38.487 0.415 0.000 1.012 257 N HN 0.378 nan 8.380 nan 0.000 0.423 258 W N 2.606 123.885 121.300 -0.034 0.000 2.363 258 W HA 0.027 4.687 4.660 0.001 0.000 0.296 258 W C 1.903 178.320 176.519 -0.170 0.000 1.212 258 W CA 0.885 58.004 57.345 -0.377 0.000 1.260 258 W CB -0.502 28.509 29.460 -0.748 0.000 1.131 258 W HN 0.028 nan 8.180 nan 0.000 0.530 259 N N -0.121 118.437 118.700 -0.236 0.000 2.084 259 N HA -0.185 4.555 4.740 0.000 0.000 0.190 259 N C 1.776 177.139 175.510 -0.245 0.000 1.030 259 N CA 2.073 54.870 53.050 -0.421 0.000 0.849 259 N CB -0.441 37.959 38.487 -0.146 0.000 1.012 259 N HN 0.128 nan 8.380 nan 0.000 0.423 260 S N 0.783 116.457 115.700 -0.044 0.000 2.399 260 S HA 0.005 4.475 4.470 0.000 0.000 0.231 260 S C 1.938 176.563 174.600 0.041 0.000 1.022 260 S CA 0.706 58.938 58.200 0.053 0.000 0.983 260 S CB 0.039 63.389 63.200 0.250 0.000 0.803 260 S HN 0.294 nan 8.310 nan 0.000 0.480 261 L N -0.531 120.652 121.223 -0.067 0.000 2.513 261 L HA 0.302 4.642 4.340 0.000 0.000 0.222 261 L C 1.922 178.781 176.870 -0.018 0.000 1.096 261 L CA 0.587 55.374 54.840 -0.089 0.000 0.857 261 L CB -0.054 41.823 42.059 -0.302 0.000 1.026 261 L HN 0.321 nan 8.230 nan 0.000 0.469 262 A N -1.442 121.233 122.820 -0.242 0.000 1.878 262 A HA 0.162 4.482 4.320 0.000 0.000 0.201 262 A C 1.821 179.199 177.584 -0.344 0.000 1.684 262 A CA 0.194 51.936 52.037 -0.491 0.000 1.113 262 A CB -0.062 18.439 19.000 -0.833 0.000 1.131 262 A HN -0.062 nan 8.150 nan 0.000 0.472 263 V N 1.245 120.821 119.914 -0.564 0.000 2.323 263 V HA -0.132 3.988 4.120 0.000 0.000 0.244 263 V C 2.554 178.536 176.094 -0.187 0.000 1.041 263 V CA 2.494 64.531 62.300 -0.439 0.000 1.025 263 V CB -0.869 30.545 31.823 -0.682 0.000 0.656 263 V HN 0.745 nan 8.190 nan 0.000 0.451 264 T N -3.612 110.854 114.554 -0.146 0.000 3.069 264 T HA 0.103 4.453 4.350 0.000 0.000 0.252 264 T C 0.667 175.344 174.700 -0.038 0.000 1.053 264 T CA -0.130 61.923 62.100 -0.078 0.000 0.964 264 T CB -0.284 68.535 68.868 -0.081 0.000 1.005 264 T HN 0.401 nan 8.240 nan 0.000 0.532 265 H N 2.968 122.014 119.070 -0.040 0.000 2.652 265 H HA 0.290 4.846 4.556 0.000 0.000 0.298 265 H C -1.926 173.395 175.328 -0.012 0.000 1.076 265 H CA -2.190 53.869 56.048 0.019 0.000 1.360 265 H CB 2.021 31.860 29.762 0.128 0.000 1.421 265 H HN 0.030 nan 8.280 nan 0.000 0.464 266 P HA -0.029 nan 4.420 nan 0.000 0.226 266 P C 1.418 178.722 177.300 0.006 0.000 1.153 266 P CA 0.839 63.958 63.100 0.032 0.000 0.777 266 P CB 0.214 31.890 31.700 -0.039 0.000 0.794 267 G N -1.620 107.284 108.800 0.172 0.000 2.511 267 G HA2 -0.175 3.785 3.960 0.000 0.000 0.217 267 G HA3 -0.175 3.785 3.960 0.000 0.000 0.217 267 G C 0.177 174.559 174.900 -0.864 0.000 1.133 267 G CA 0.001 44.908 45.100 -0.322 0.000 0.792 267 G HN 0.258 nan 8.290 nan 0.000 0.539 268 Y N 1.353 121.087 120.300 -0.943 0.000 2.359 268 Y HA 0.518 5.068 4.550 0.000 0.000 0.330 268 Y C -0.181 175.473 175.900 -0.411 0.000 1.143 268 Y CA -0.953 56.545 58.100 -1.003 0.000 1.318 268 Y CB 0.686 38.888 38.460 -0.430 0.000 1.234 268 Y HN -0.133 nan 8.280 nan 0.000 0.522 269 M N 7.062 126.008 119.600 -1.090 0.000 1.999 269 M HA 0.369 4.849 4.480 0.000 0.000 0.299 269 M C -0.364 175.439 176.300 -0.829 0.000 0.900 269 M CA -0.731 54.142 55.300 -0.711 0.000 0.904 269 M CB 0.662 33.038 32.600 -0.373 0.000 1.477 269 M HN 0.836 nan 8.290 nan 0.000 0.403 270 A N 2.431 124.817 122.820 -0.724 0.000 2.511 270 A HA 0.440 4.760 4.320 0.000 0.000 0.242 270 A C 0.102 177.709 177.584 0.038 0.000 1.069 270 A CA 0.154 52.038 52.037 -0.254 0.000 0.763 270 A CB -0.407 18.703 19.000 0.183 0.000 1.001 270 A HN 0.790 nan 8.150 nan 0.000 0.498 271 F N -0.652 119.304 119.950 0.009 0.000 3.027 271 F HA -0.178 4.349 4.527 0.000 0.000 0.276 271 F C 0.262 176.063 175.800 0.002 0.000 0.967 271 F CA 0.650 58.681 58.000 0.052 0.000 0.929 271 F CB -1.498 37.535 39.000 0.056 0.000 0.873 271 F HN 0.486 nan 8.300 nan 0.000 0.787 272 L N -0.142 121.129 121.223 0.080 0.000 2.330 272 L HA 0.606 4.946 4.340 0.000 0.000 0.271 272 L C 0.794 177.707 176.870 0.072 0.000 1.013 272 L CA -0.418 54.452 54.840 0.050 0.000 0.816 272 L CB 2.113 44.159 42.059 -0.022 0.000 1.287 272 L HN 0.263 nan 8.230 nan 0.000 0.435 273 T N -2.283 112.320 114.554 0.082 0.000 2.936 273 T HA 0.171 4.521 4.350 0.000 0.000 0.282 273 T C 0.957 175.732 174.700 0.125 0.000 1.003 273 T CA -0.383 61.788 62.100 0.119 0.000 1.005 273 T CB 1.023 69.967 68.868 0.126 0.000 1.097 273 T HN 0.528 nan 8.240 nan 0.000 0.532 274 Y N 1.051 121.381 120.300 0.051 0.000 2.069 274 Y HA -0.257 4.293 4.550 0.000 0.000 0.278 274 Y C 2.120 178.040 175.900 0.034 0.000 1.175 274 Y CA 2.461 60.587 58.100 0.044 0.000 1.134 274 Y CB -0.356 38.129 38.460 0.041 0.000 0.965 274 Y HN 0.699 nan 8.280 nan 0.000 0.498 275 D N -0.157 120.403 120.400 0.266 0.000 2.144 275 D HA -0.152 4.488 4.640 0.000 0.000 0.200 275 D C 1.946 178.279 176.300 0.055 0.000 0.978 275 D CA 1.501 55.600 54.000 0.164 0.000 0.833 275 D CB -0.296 40.590 40.800 0.144 0.000 0.961 275 D HN 0.591 nan 8.370 nan 0.000 0.470 276 E N 0.352 120.581 120.200 0.048 0.000 2.110 276 E HA -0.104 4.246 4.350 0.000 0.000 0.193 276 E C 2.249 178.838 176.600 -0.018 0.000 0.988 276 E CA 0.412 56.822 56.400 0.016 0.000 0.804 276 E CB 0.173 29.887 29.700 0.024 0.000 0.745 276 E HN 0.053 nan 8.360 nan 0.000 0.458 277 V N 1.438 121.322 119.914 -0.050 0.000 2.407 277 V HA -0.274 3.846 4.120 0.000 0.000 0.248 277 V C 2.339 178.381 176.094 -0.087 0.000 1.055 277 V CA 1.857 64.109 62.300 -0.080 0.000 1.049 277 V CB -0.331 31.414 31.823 -0.131 0.000 0.662 277 V HN 0.191 nan 8.190 nan 0.000 0.455 278 K N 0.216 120.543 120.400 -0.122 0.000 2.025 278 K HA -0.146 4.174 4.320 0.000 0.000 0.207 278 K C 2.207 178.783 176.600 -0.039 0.000 1.049 278 K CA 1.548 57.779 56.287 -0.094 0.000 0.933 278 K CB -0.392 32.066 32.500 -0.071 0.000 0.714 278 K HN 0.398 nan 8.250 nan 0.000 0.438 279 A N 1.372 124.178 122.820 -0.024 0.000 1.908 279 A HA -0.197 4.123 4.320 0.000 0.000 0.218 279 A C 2.167 179.730 177.584 -0.034 0.000 1.181 279 A CA 1.743 53.767 52.037 -0.022 0.000 0.627 279 A CB -0.608 18.386 19.000 -0.010 0.000 0.818 279 A HN 0.412 nan 8.150 nan 0.000 0.445 280 R N -0.581 119.907 120.500 -0.021 0.000 2.115 280 R HA 0.017 4.357 4.340 0.000 0.000 0.230 280 R C 1.595 177.909 176.300 0.022 0.000 1.111 280 R CA 1.275 57.370 56.100 -0.008 0.000 0.976 280 R CB -0.274 30.034 30.300 0.014 0.000 0.870 280 R HN 0.523 nan 8.270 nan 0.000 0.445 281 L N 0.605 121.859 121.223 0.052 0.000 2.509 281 L HA -0.017 4.323 4.340 0.000 0.000 0.222 281 L C 2.192 179.093 176.870 0.052 0.000 1.123 281 L CA 0.088 55.017 54.840 0.149 0.000 0.856 281 L CB -0.132 42.010 42.059 0.139 0.000 0.985 281 L HN 0.169 nan 8.230 nan 0.000 0.456 282 Q N 1.295 121.071 119.800 -0.040 0.000 2.112 282 Q HA -0.260 4.080 4.340 0.000 0.000 0.206 282 Q C 2.065 177.968 176.000 -0.163 0.000 0.987 282 Q CA 1.942 57.694 55.803 -0.086 0.000 0.858 282 Q CB -0.380 28.309 28.738 -0.082 0.000 0.905 282 Q HN 0.641 nan 8.270 nan 0.000 0.420 283 K N -0.445 119.783 120.400 -0.288 0.000 2.360 283 K HA -0.088 4.232 4.320 0.000 0.000 0.201 283 K C 0.839 177.132 176.600 -0.513 0.000 1.046 283 K CA 1.079 57.097 56.287 -0.448 0.000 0.945 283 K CB -0.136 31.983 32.500 -0.636 0.000 0.750 283 K HN 0.048 nan 8.250 nan 0.000 0.464 284 F N 0.473 120.412 119.950 -0.019 0.000 2.647 284 F HA 0.260 4.787 4.527 0.000 0.000 0.300 284 F C 1.282 177.061 175.800 -0.036 0.000 1.106 284 F CA -1.215 56.785 58.000 0.000 0.000 1.313 284 F CB -0.030 38.996 39.000 0.043 0.000 1.007 284 F HN -0.068 nan 8.300 nan 0.000 0.536 285 I N 0.234 120.774 120.570 -0.051 0.000 2.423 285 I HA -0.279 3.891 4.170 0.000 0.000 0.254 285 I C 2.074 178.053 176.117 -0.231 0.000 1.151 285 I CA 1.803 62.998 61.300 -0.176 0.000 1.421 285 I CB -0.312 37.507 38.000 -0.301 0.000 1.079 285 I HN 0.179 nan 8.210 nan 0.000 0.431 286 H N -0.088 119.046 119.070 0.106 0.000 2.526 286 H HA 0.248 4.804 4.556 0.000 0.000 0.274 286 H C 0.565 175.962 175.328 0.114 0.000 0.999 286 H CA 0.086 56.189 56.048 0.091 0.000 1.157 286 H CB -0.116 29.682 29.762 0.059 0.000 1.407 286 H HN 0.274 nan 8.280 nan 0.000 0.568 287 K N 2.387 122.916 120.400 0.215 0.000 2.682 287 K HA 0.206 4.526 4.320 0.000 0.000 0.189 287 K C -2.855 173.919 176.600 0.290 0.000 1.062 287 K CA -1.985 54.427 56.287 0.208 0.000 0.997 287 K CB 1.079 33.669 32.500 0.150 0.000 1.405 287 K HN -0.051 nan 8.250 nan 0.000 0.588 288 P HA -0.027 nan 4.420 nan 0.000 0.264 288 P C 0.628 178.152 177.300 0.373 0.000 1.183 288 P CA 1.172 64.443 63.100 0.284 0.000 0.763 288 P CB 0.889 32.714 31.700 0.207 0.000 0.807 289 G N 1.687 110.696 108.800 0.349 0.000 2.213 289 G HA2 -0.228 3.732 3.960 0.000 0.000 0.236 289 G HA3 -0.228 3.732 3.960 0.000 0.000 0.236 289 G C 0.317 175.470 174.900 0.423 0.000 0.991 289 G CA -0.032 45.224 45.100 0.260 0.000 0.629 289 G HN 0.604 nan 8.290 nan 0.000 0.517 290 S N 0.781 116.796 115.700 0.525 0.000 2.537 290 S HA 0.552 5.022 4.470 0.000 0.000 0.286 290 S C -0.242 174.615 174.600 0.428 0.000 1.299 290 S CA 0.699 59.130 58.200 0.386 0.000 1.067 290 S CB 0.256 63.566 63.200 0.183 0.000 0.864 290 S HN 1.233 nan 8.310 nan 0.000 0.494 291 Y N 1.272 121.687 120.300 0.191 0.000 2.571 291 Y HA 0.816 5.366 4.550 0.000 0.000 0.341 291 Y C -0.940 175.029 175.900 0.115 0.000 1.076 291 Y CA -1.518 56.696 58.100 0.190 0.000 1.029 291 Y CB 0.997 39.575 38.460 0.197 0.000 1.308 291 Y HN 0.578 nan 8.280 nan 0.000 0.461 292 I N 0.643 121.257 120.570 0.072 0.000 3.191 292 I HA 0.905 5.075 4.170 0.000 0.000 0.313 292 I C -1.717 174.476 176.117 0.126 0.000 1.193 292 I CA -1.407 59.839 61.300 -0.090 0.000 0.968 292 I CB 2.783 40.696 38.000 -0.146 0.000 1.262 292 I HN 0.792 nan 8.210 nan 0.000 0.456 293 F N 0.766 120.705 119.950 -0.019 0.000 2.662 293 F HA 0.921 5.448 4.527 0.000 0.000 0.312 293 F C -0.782 175.101 175.800 0.138 0.000 1.113 293 F CA -0.830 57.197 58.000 0.045 0.000 0.951 293 F CB 1.580 40.561 39.000 -0.031 0.000 1.344 293 F HN 0.887 nan 8.300 nan 0.000 0.462 294 R N 0.377 121.162 120.500 0.475 0.000 2.752 294 R HA 0.638 4.978 4.340 0.000 0.000 0.277 294 R C -2.290 174.189 176.300 0.299 0.000 1.024 294 R CA -1.210 55.069 56.100 0.298 0.000 0.866 294 R CB 0.768 31.088 30.300 0.034 0.000 1.278 294 R HN 0.593 nan 8.270 nan 0.000 0.473 295 L N 1.613 122.849 121.223 0.022 0.000 2.455 295 L HA 0.204 4.544 4.340 0.000 0.000 0.272 295 L C 0.577 177.428 176.870 -0.031 0.000 1.174 295 L CA 0.675 55.397 54.840 -0.198 0.000 0.869 295 L CB 1.230 43.145 42.059 -0.239 0.000 1.130 295 L HN 0.704 nan 8.230 nan 0.000 0.474 296 S N 2.379 118.055 115.700 -0.041 0.000 2.549 296 S HA -0.024 4.446 4.470 0.000 0.000 0.286 296 S C 1.225 175.872 174.600 0.077 0.000 1.314 296 S CA -0.150 58.079 58.200 0.049 0.000 1.062 296 S CB 0.486 63.710 63.200 0.042 0.000 0.865 296 S HN 0.883 nan 8.310 nan 0.000 0.498 297 C N 4.368 123.750 119.300 0.138 0.000 2.519 297 C HA 0.088 4.548 4.460 0.000 0.000 0.281 297 C C 2.757 177.846 174.990 0.165 0.000 1.331 297 C CA 1.161 60.293 59.018 0.190 0.000 1.725 297 C CB -1.742 26.098 27.740 0.167 0.000 2.079 297 C HN 1.030 nan 8.230 nan 0.000 0.496 298 T N -1.706 112.924 114.554 0.126 0.000 3.055 298 T HA 0.125 4.475 4.350 0.000 0.000 0.265 298 T C 1.069 175.828 174.700 0.099 0.000 1.111 298 T CA 0.552 62.716 62.100 0.108 0.000 1.118 298 T CB -0.389 68.527 68.868 0.080 0.000 0.909 298 T HN 0.663 nan 8.240 nan 0.000 0.501 299 R N 1.135 121.687 120.500 0.087 0.000 2.748 299 R HA 0.410 4.750 4.340 0.000 0.000 0.283 299 R C -0.752 175.564 176.300 0.026 0.000 1.507 299 R CA -0.402 55.738 56.100 0.067 0.000 1.666 299 R CB 0.461 30.808 30.300 0.079 0.000 1.237 299 R HN 0.348 nan 8.270 nan 0.000 0.633 300 L N 0.994 122.242 121.223 0.042 0.000 2.513 300 L HA 0.046 4.386 4.340 0.000 0.000 0.272 300 L C 1.145 177.941 176.870 -0.123 0.000 1.187 300 L CA 1.266 56.090 54.840 -0.026 0.000 0.895 300 L CB 0.696 42.795 42.059 0.067 0.000 1.147 300 L HN 0.926 nan 8.230 nan 0.000 0.483 301 G N 2.752 111.410 108.800 -0.237 0.000 2.201 301 G HA2 -0.186 3.775 3.960 0.000 0.000 0.212 301 G HA3 -0.186 3.775 3.960 0.000 0.000 0.212 301 G C 0.070 174.792 174.900 -0.296 0.000 0.994 301 G CA -0.359 44.572 45.100 -0.281 0.000 0.644 301 G HN 0.563 nan 8.290 nan 0.000 0.508 302 Q N -1.164 118.486 119.800 -0.250 0.000 2.351 302 Q HA 0.630 4.970 4.340 0.000 0.000 0.273 302 Q C -0.783 175.044 176.000 -0.289 0.000 1.077 302 Q CA -1.007 54.683 55.803 -0.189 0.000 0.843 302 Q CB 1.583 30.323 28.738 0.004 0.000 1.367 302 Q HN 0.313 nan 8.270 nan 0.000 0.449 303 W N 0.329 121.561 121.300 -0.113 0.000 2.375 303 W HA 0.622 5.282 4.660 0.000 0.000 0.336 303 W C -0.340 176.145 176.519 -0.057 0.000 1.160 303 W CA -0.477 56.814 57.345 -0.091 0.000 1.266 303 W CB 1.298 30.655 29.460 -0.172 0.000 1.195 303 W HN 0.576 nan 8.180 nan 0.000 0.599 304 A N 3.759 126.753 122.820 0.289 0.000 2.375 304 A HA 0.697 5.017 4.320 0.000 0.000 0.291 304 A C -1.173 176.535 177.584 0.206 0.000 1.160 304 A CA -0.664 51.485 52.037 0.186 0.000 0.747 304 A CB 0.283 19.381 19.000 0.163 0.000 1.170 304 A HN 0.595 nan 8.150 nan 0.000 0.458 305 I N 2.557 123.206 120.570 0.132 0.000 2.354 305 I HA 0.523 4.693 4.170 0.000 0.000 0.292 305 I C 0.820 177.039 176.117 0.170 0.000 0.989 305 I CA -0.442 60.919 61.300 0.101 0.000 1.188 305 I CB 2.047 39.929 38.000 -0.196 0.000 1.342 305 I HN 0.675 nan 8.210 nan 0.000 0.457 306 G N 5.750 114.661 108.800 0.186 0.000 2.388 306 G HA2 0.666 4.626 3.960 0.000 0.000 0.330 306 G HA3 0.666 4.626 3.960 0.000 0.000 0.330 306 G C -1.401 173.711 174.900 0.353 0.000 1.142 306 G CA -0.352 44.852 45.100 0.174 0.000 0.908 306 G HN 0.665 nan 8.290 nan 0.000 0.473 307 Y N -0.831 119.563 120.300 0.156 0.000 2.571 307 Y HA 0.649 5.199 4.550 0.000 0.000 0.341 307 Y C -0.946 175.073 175.900 0.198 0.000 1.076 307 Y CA -1.660 56.592 58.100 0.252 0.000 1.029 307 Y CB 1.334 40.031 38.460 0.395 0.000 1.308 307 Y HN 0.383 nan 8.280 nan 0.000 0.461 308 V N 3.072 123.146 119.914 0.267 0.000 2.432 308 V HA 0.334 4.454 4.120 0.000 0.000 0.271 308 V C 0.498 176.730 176.094 0.230 0.000 1.046 308 V CA 0.027 62.423 62.300 0.161 0.000 0.945 308 V CB 0.798 32.751 31.823 0.218 0.000 0.992 308 V HN 0.978 nan 8.190 nan 0.000 0.471 309 T N 2.487 117.108 114.554 0.111 0.000 2.847 309 T HA 0.526 4.876 4.350 0.000 0.000 0.279 309 T C 1.366 176.167 174.700 0.168 0.000 0.984 309 T CA 0.002 62.223 62.100 0.201 0.000 0.988 309 T CB 1.629 70.568 68.868 0.120 0.000 1.040 309 T HN 0.699 nan 8.240 nan 0.000 0.528 310 A N 1.006 123.930 122.820 0.172 0.000 2.019 310 A HA -0.065 4.255 4.320 0.000 0.000 0.219 310 A C 1.892 179.536 177.584 0.099 0.000 1.164 310 A CA 1.554 53.666 52.037 0.125 0.000 0.644 310 A CB -0.849 18.212 19.000 0.100 0.000 0.805 310 A HN 0.962 nan 8.150 nan 0.000 0.449 311 D N -1.818 118.636 120.400 0.090 0.000 2.340 311 D HA 0.208 4.848 4.640 0.000 0.000 0.220 311 D C 1.147 177.479 176.300 0.054 0.000 1.039 311 D CA 0.889 54.929 54.000 0.067 0.000 0.866 311 D CB -0.492 40.344 40.800 0.059 0.000 0.913 311 D HN 0.779 nan 8.370 nan 0.000 0.523 312 G N 0.593 109.426 108.800 0.054 0.000 2.132 312 G HA2 -0.240 3.720 3.960 0.000 0.000 0.234 312 G HA3 -0.240 3.720 3.960 0.000 0.000 0.234 312 G C -0.118 174.784 174.900 0.004 0.000 0.989 312 G CA -0.342 44.776 45.100 0.029 0.000 0.676 312 G HN 0.332 nan 8.290 nan 0.000 0.522 313 N N -0.297 118.401 118.700 -0.004 0.000 2.489 313 N HA 0.612 5.352 4.740 0.000 0.000 0.284 313 N C 0.056 175.517 175.510 -0.081 0.000 1.158 313 N CA -0.275 52.753 53.050 -0.037 0.000 0.965 313 N CB 1.263 39.726 38.487 -0.040 0.000 1.195 313 N HN 0.196 nan 8.380 nan 0.000 0.506 314 I N 2.556 123.071 120.570 -0.092 0.000 2.354 314 I HA 0.297 4.467 4.170 0.000 0.000 0.286 314 I C -0.232 175.770 176.117 -0.191 0.000 1.007 314 I CA -0.374 60.844 61.300 -0.137 0.000 1.167 314 I CB 0.785 38.739 38.000 -0.076 0.000 1.320 314 I HN 0.166 nan 8.210 nan 0.000 0.458 315 L N 6.276 127.268 121.223 -0.385 0.000 2.334 315 L HA 0.581 4.921 4.340 0.000 0.000 0.270 315 L C -0.429 176.329 176.870 -0.186 0.000 1.018 315 L CA -0.784 53.870 54.840 -0.309 0.000 0.811 315 L CB 1.598 43.396 42.059 -0.434 0.000 1.271 315 L HN 0.508 nan 8.230 nan 0.000 0.443 316 Q N 0.716 120.519 119.800 0.004 0.000 2.323 316 Q HA 0.503 4.843 4.340 0.000 0.000 0.271 316 Q C -1.084 175.019 176.000 0.171 0.000 1.048 316 Q CA -0.478 55.380 55.803 0.091 0.000 0.792 316 Q CB 3.043 31.771 28.738 -0.017 0.000 1.280 316 Q HN 0.601 nan 8.270 nan 0.000 0.441 317 T N 1.670 116.339 114.554 0.191 0.000 2.906 317 T HA 0.658 5.008 4.350 0.000 0.000 0.295 317 T C -1.248 173.492 174.700 0.068 0.000 1.061 317 T CA -0.503 61.684 62.100 0.145 0.000 1.000 317 T CB 0.942 69.921 68.868 0.184 0.000 1.103 317 T HN 0.488 nan 8.240 nan 0.000 0.486 318 I N 5.728 126.293 120.570 -0.008 0.000 2.359 318 I HA 0.339 4.509 4.170 0.000 0.000 0.284 318 I C -1.988 173.907 176.117 -0.371 0.000 1.018 318 I CA -2.343 58.872 61.300 -0.142 0.000 1.173 318 I CB 1.951 39.874 38.000 -0.128 0.000 1.326 318 I HN 0.468 nan 8.210 nan 0.000 0.462 319 P HA 0.106 nan 4.420 nan 0.000 0.267 319 P C -0.991 176.074 177.300 -0.391 0.000 1.205 319 P CA 0.370 63.329 63.100 -0.235 0.000 0.765 319 P CB 0.730 32.349 31.700 -0.135 0.000 0.828 320 H N 2.104 121.187 119.070 0.022 0.000 2.747 320 H HA 0.276 4.833 4.556 0.000 0.000 0.371 320 H C 0.928 176.262 175.328 0.010 0.000 1.161 320 H CA -0.455 55.604 56.048 0.018 0.000 1.167 320 H CB 1.610 31.383 29.762 0.017 0.000 1.732 320 H HN 0.459 nan 8.280 nan 0.000 0.544 321 N N 0.650 119.443 118.700 0.156 0.000 2.782 321 N HA -0.203 4.538 4.740 0.000 0.000 0.251 321 N C -0.712 174.830 175.510 0.054 0.000 1.101 321 N CA 1.270 54.369 53.050 0.082 0.000 0.764 321 N CB -0.871 37.655 38.487 0.065 0.000 1.122 321 N HN 0.785 nan 8.380 nan 0.000 0.561 322 K N -2.139 118.291 120.400 0.050 0.000 2.589 322 K HA 0.542 4.862 4.320 0.000 0.000 0.265 322 K C -3.361 173.249 176.600 0.017 0.000 0.935 322 K CA -1.320 54.983 56.287 0.027 0.000 0.850 322 K CB 1.318 33.825 32.500 0.011 0.000 1.372 322 K HN -0.322 nan 8.250 nan 0.000 0.420 323 P HA -0.003 nan 4.420 nan 0.000 0.270 323 P C 0.567 177.815 177.300 -0.085 0.000 1.223 323 P CA -0.739 62.372 63.100 0.017 0.000 0.785 323 P CB 0.457 32.217 31.700 0.100 0.000 0.923 324 L N 1.838 122.911 121.223 -0.250 0.000 2.081 324 L HA -0.189 4.152 4.340 0.000 0.000 0.212 324 L C 1.920 178.522 176.870 -0.447 0.000 1.080 324 L CA 1.829 56.342 54.840 -0.545 0.000 0.754 324 L CB -1.133 40.233 42.059 -1.154 0.000 0.893 324 L HN 0.278 nan 8.230 nan 0.000 0.433 325 F N -0.411 119.362 119.950 -0.295 0.000 2.065 325 F HA -0.310 4.217 4.527 -0.000 0.000 0.298 325 F C 2.760 178.466 175.800 -0.157 0.000 1.112 325 F CA 2.048 59.922 58.000 -0.210 0.000 1.212 325 F CB -0.877 38.047 39.000 -0.127 0.000 0.975 325 F HN 0.197 nan 8.300 nan 0.000 0.476 326 Q N 0.254 120.112 119.800 0.098 0.000 2.124 326 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 326 Q C 2.196 178.191 176.000 -0.009 0.000 0.977 326 Q CA 1.716 57.539 55.803 0.034 0.000 0.850 326 Q CB -0.644 28.109 28.738 0.024 0.000 0.901 326 Q HN 0.340 nan 8.270 nan 0.000 0.429 327 A N -0.249 122.536 122.820 -0.057 0.000 1.933 327 A HA -0.126 4.194 4.320 0.000 0.000 0.218 327 A C 2.044 179.638 177.584 0.016 0.000 1.175 327 A CA 1.336 53.350 52.037 -0.038 0.000 0.628 327 A CB -0.626 18.318 19.000 -0.094 0.000 0.814 327 A HN 0.427 nan 8.150 nan 0.000 0.444 328 L N -0.401 120.767 121.223 -0.092 0.000 2.072 328 L HA -0.114 4.226 4.340 0.000 0.000 0.205 328 L C 2.385 179.282 176.870 0.045 0.000 1.079 328 L CA 0.520 55.322 54.840 -0.065 0.000 0.752 328 L CB -0.467 41.443 42.059 -0.248 0.000 0.906 328 L HN 0.280 nan 8.230 nan 0.000 0.436 329 I N 0.188 120.780 120.570 0.037 0.000 2.127 329 I HA -0.287 3.883 4.170 0.000 0.000 0.241 329 I C 2.217 178.376 176.117 0.070 0.000 1.075 329 I CA 1.585 62.922 61.300 0.063 0.000 1.334 329 I CB -1.203 36.822 38.000 0.042 0.000 1.040 329 I HN 0.289 nan 8.210 nan 0.000 0.405 330 D N 0.995 121.408 120.400 0.021 0.000 2.104 330 D HA -0.139 4.501 4.640 0.000 0.000 0.194 330 D C 2.260 178.514 176.300 -0.076 0.000 0.994 330 D CA 1.713 55.702 54.000 -0.018 0.000 0.830 330 D CB -0.555 40.227 40.800 -0.030 0.000 0.959 330 D HN 0.400 nan 8.370 nan 0.000 0.452 331 G N -0.200 108.524 108.800 -0.126 0.000 2.408 331 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 331 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 331 G C 1.488 176.209 174.900 -0.298 0.000 1.150 331 G CA 0.247 45.077 45.100 -0.450 0.000 0.776 331 G HN 0.232 nan 8.290 nan 0.000 0.542 332 F N 1.349 121.169 119.950 -0.216 0.000 2.051 332 F HA 0.021 4.548 4.527 0.000 0.000 0.296 332 F C 2.700 178.378 175.800 -0.203 0.000 1.122 332 F CA 1.807 59.692 58.000 -0.191 0.000 1.201 332 F CB -0.263 38.674 39.000 -0.104 0.000 0.978 332 F HN 0.014 nan 8.300 nan 0.000 0.472 333 R N 0.446 120.915 120.500 -0.052 0.000 2.133 333 R HA -0.227 4.113 4.340 0.000 0.000 0.247 333 R C 1.616 177.731 176.300 -0.308 0.000 1.151 333 R CA 2.250 58.257 56.100 -0.155 0.000 0.971 333 R CB -0.434 29.843 30.300 -0.038 0.000 0.866 333 R HN 0.480 nan 8.270 nan 0.000 0.447 334 E N -1.811 118.187 120.200 -0.337 0.000 2.463 334 E HA 0.108 4.458 4.350 0.000 0.000 0.193 334 E C 0.686 176.819 176.600 -0.778 0.000 1.041 334 E CA 0.354 56.481 56.400 -0.454 0.000 0.879 334 E CB 0.784 30.304 29.700 -0.300 0.000 0.997 334 E HN 0.614 nan 8.360 nan 0.000 0.478 335 G N 0.663 109.041 108.800 -0.703 0.000 2.176 335 G HA2 -0.307 3.653 3.960 0.000 0.000 0.253 335 G HA3 -0.307 3.653 3.960 0.000 0.000 0.253 335 G C 0.574 175.077 174.900 -0.663 0.000 0.979 335 G CA 0.287 44.976 45.100 -0.685 0.000 0.641 335 G HN 0.290 nan 8.290 nan 0.000 0.530 336 F N -0.488 119.194 119.950 -0.448 0.000 2.270 336 F HA 0.353 4.880 4.527 0.000 0.000 0.295 336 F C 1.116 176.728 175.800 -0.313 0.000 1.087 336 F CA 0.342 58.047 58.000 -0.492 0.000 1.365 336 F CB 0.034 38.453 39.000 -0.968 0.000 1.056 336 F HN 0.208 nan 8.300 nan 0.000 0.506 337 Y N 0.541 120.700 120.300 -0.234 0.000 2.837 337 Y HA 0.410 4.961 4.550 0.000 0.000 0.356 337 Y C 0.562 176.318 175.900 -0.240 0.000 1.035 337 Y CA -1.371 56.416 58.100 -0.522 0.000 1.165 337 Y CB -0.298 37.512 38.460 -1.084 0.000 1.147 337 Y HN -0.047 nan 8.280 nan 0.000 0.628 338 L N -0.010 121.218 121.223 0.009 0.000 2.388 338 L HA 0.240 4.580 4.340 0.000 0.000 0.209 338 L C -0.333 176.454 176.870 -0.139 0.000 1.061 338 L CA 0.683 55.364 54.840 -0.266 0.000 0.834 338 L CB 0.286 41.645 42.059 -1.167 0.000 1.029 338 L HN 0.181 nan 8.230 nan 0.000 0.473 339 F N 1.437 121.652 119.950 0.440 0.000 2.552 339 F HA 0.371 4.898 4.527 0.000 0.000 0.369 339 F C -2.391 173.335 175.800 -0.122 0.000 1.112 339 F CA -3.476 54.596 58.000 0.120 0.000 1.129 339 F CB 0.335 39.322 39.000 -0.022 0.000 1.360 339 F HN -0.227 nan 8.300 nan 0.000 0.473 340 P HA 0.042 nan 4.420 nan 0.000 0.271 340 P C 0.182 177.286 177.300 -0.326 0.000 1.233 340 P CA 0.269 63.051 63.100 -0.532 0.000 0.764 340 P CB 1.077 32.667 31.700 -0.182 0.000 0.825 341 D N 3.597 123.779 120.400 -0.363 0.000 2.792 341 D HA -0.216 4.424 4.640 0.000 0.000 0.231 341 D C 1.178 177.174 176.300 -0.507 0.000 1.160 341 D CA 2.164 56.025 54.000 -0.232 0.000 0.697 341 D CB -1.540 39.196 40.800 -0.106 0.000 1.070 341 D HN 0.795 nan 8.370 nan 0.000 0.426 342 G N -1.028 107.324 108.800 -0.747 0.000 2.179 342 G HA2 -0.390 3.570 3.960 0.000 0.000 0.260 342 G HA3 -0.390 3.570 3.960 0.000 0.000 0.260 342 G C 0.477 175.057 174.900 -0.534 0.000 0.977 342 G CA 0.441 44.749 45.100 -1.320 0.000 0.641 342 G HN 0.602 nan 8.290 nan 0.000 0.533 343 R N 0.135 120.502 120.500 -0.222 0.000 2.539 343 R HA 0.415 4.755 4.340 0.000 0.000 0.275 343 R C 1.310 177.659 176.300 0.082 0.000 1.077 343 R CA -0.329 55.732 56.100 -0.065 0.000 1.097 343 R CB 0.318 30.598 30.300 -0.033 0.000 1.018 343 R HN 0.110 nan 8.270 nan 0.000 0.483 344 N N 0.944 119.674 118.700 0.051 0.000 2.244 344 N HA -0.130 4.610 4.740 0.000 0.000 0.183 344 N C 0.064 175.733 175.510 0.265 0.000 1.016 344 N CA 0.999 54.143 53.050 0.156 0.000 0.866 344 N CB 0.094 38.608 38.487 0.046 0.000 0.980 344 N HN 0.418 nan 8.380 nan 0.000 0.430 345 Q N 0.936 120.823 119.800 0.145 0.000 2.271 345 Q HA 0.320 4.660 4.340 0.000 0.000 0.258 345 Q C -1.280 174.763 176.000 0.072 0.000 0.936 345 Q CA -0.522 55.342 55.803 0.101 0.000 0.909 345 Q CB 0.917 29.677 28.738 0.037 0.000 1.253 345 Q HN -0.025 nan 8.270 nan 0.000 0.440 346 N N 3.726 122.447 118.700 0.036 0.000 2.399 346 N HA 0.541 5.281 4.740 0.000 0.000 0.295 346 N C -2.612 172.804 175.510 -0.156 0.000 1.048 346 N CA -1.892 51.147 53.050 -0.019 0.000 0.886 346 N CB 1.199 39.676 38.487 -0.016 0.000 1.185 346 N HN 0.438 nan 8.380 nan 0.000 0.487 347 P HA 0.057 nan 4.420 nan 0.000 0.268 347 P C -1.064 176.120 177.300 -0.193 0.000 1.208 347 P CA 0.010 62.976 63.100 -0.224 0.000 0.777 347 P CB 0.397 31.877 31.700 -0.367 0.000 0.875 348 D N 1.438 121.746 120.400 -0.154 0.000 2.380 348 D HA 0.141 4.781 4.640 0.000 0.000 0.230 348 D C 0.465 176.727 176.300 -0.063 0.000 1.154 348 D CA -0.082 53.832 54.000 -0.143 0.000 0.859 348 D CB -0.069 40.659 40.800 -0.120 0.000 1.045 348 D HN 0.219 nan 8.370 nan 0.000 0.495 349 L N 2.672 123.879 121.223 -0.025 0.000 2.592 349 L HA 0.135 4.475 4.340 0.000 0.000 0.227 349 L C 1.110 177.974 176.870 -0.010 0.000 1.127 349 L CA -0.051 54.834 54.840 0.075 0.000 0.884 349 L CB -0.168 42.033 42.059 0.237 0.000 1.065 349 L HN 0.402 nan 8.230 nan 0.000 0.457 350 T N 0.000 114.524 114.554 -0.049 0.000 3.816 350 T HA 0.000 4.350 4.350 0.000 0.000 0.228 350 T CA 0.000 62.056 62.100 -0.074 0.000 1.349 350 T CB 0.000 68.833 68.868 -0.058 0.000 0.612 350 T HN 0.000 nan 8.240 nan 0.000 0.658