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 1t5o_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLRSIFWDDG LKLIDQTKLP EKLEVIECRN VEELADAIKK LAVRGAPALE DATA SEQUENCE AAGAYGIALA AREREFADVD ELKEHLKKAA DFLASTRPTA VNLFVGIERA DATA SEQUENCE LNAALKGESV EEVKELALRE AEKLAEEDVE RNRKMGEYGA ELLEDGDVVL DATA SEQUENCE TYCNAGRLAT VDWGTALGVV RSAVEQGKEI RVIACETRPL NQGSRLTCWE DATA SEQUENCE LMEDGIDVTL ITDSMVGIVM QKGMVDKVIV GADRIVRDAV FNKIGTYTVS DATA SEQUENCE VVAKHHNIPF YVAAPKATFD WERTAKDVVI EERPREELIF CGKRQIAPLN DATA SEQUENCE VKVYNPAFDP TPLENVTALI TEYGVIYPPY EVNVPKVLKF 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.004 0.000 1.055 2 S CA 0.000 58.211 58.200 0.018 0.000 1.107 2 S CB 0.000 63.218 63.200 0.030 0.000 0.593 3 L N 1.460 122.689 121.223 0.011 0.000 2.399 3 L HA 0.583 4.922 4.340 -0.001 0.000 0.266 3 L C 0.962 177.817 176.870 -0.025 0.000 1.114 3 L CA -0.155 54.636 54.840 -0.082 0.000 0.804 3 L CB 0.604 42.656 42.059 -0.011 0.000 1.146 3 L HN 0.737 nan 8.230 nan 0.000 0.451 4 R N 0.056 120.477 120.500 -0.131 0.000 2.615 4 R HA 0.164 4.503 4.340 -0.001 0.000 0.270 4 R C 1.213 177.657 176.300 0.240 0.000 1.081 4 R CA 0.327 56.472 56.100 0.074 0.000 1.154 4 R CB 0.693 31.053 30.300 0.100 0.000 1.063 4 R HN 0.814 nan 8.270 nan 0.000 0.519 5 S N 1.431 117.279 115.700 0.247 0.000 2.453 5 S HA -0.038 4.432 4.470 -0.001 0.000 0.231 5 S C 0.944 175.704 174.600 0.266 0.000 1.005 5 S CA 0.487 58.826 58.200 0.232 0.000 0.949 5 S CB -0.000 63.301 63.200 0.169 0.000 0.774 5 S HN 0.597 nan 8.310 nan 0.000 0.510 6 I N 0.290 121.074 120.570 0.356 0.000 2.710 6 I HA 0.608 4.778 4.170 -0.001 0.000 0.290 6 I C -1.833 174.517 176.117 0.388 0.000 1.318 6 I CA -1.342 60.102 61.300 0.241 0.000 1.045 6 I CB 1.717 39.837 38.000 0.200 0.000 1.307 6 I HN 0.268 nan 8.210 nan 0.000 0.424 7 F N 5.511 125.430 119.950 -0.051 0.000 2.831 7 F HA 0.579 5.106 4.527 -0.000 0.000 0.318 7 F C -2.264 173.345 175.800 -0.318 0.000 1.174 7 F CA -1.164 56.774 58.000 -0.103 0.000 0.918 7 F CB 0.923 39.943 39.000 0.033 0.000 1.364 7 F HN 0.455 nan 8.300 nan 0.000 0.475 8 W N 1.925 123.088 121.300 -0.228 0.000 2.475 8 W HA 0.580 5.239 4.660 -0.001 0.000 0.317 8 W C -1.819 174.718 176.519 0.030 0.000 1.046 8 W CA -0.461 56.731 57.345 -0.256 0.000 1.215 8 W CB 1.846 31.192 29.460 -0.190 0.000 1.335 8 W HN 0.705 nan 8.180 nan 0.000 0.471 9 D N 4.744 124.982 120.400 -0.270 0.000 2.411 9 D HA 0.073 4.712 4.640 -0.001 0.000 0.239 9 D C -0.817 175.328 176.300 -0.259 0.000 1.307 9 D CA 0.061 54.039 54.000 -0.036 0.000 0.930 9 D CB 0.402 41.291 40.800 0.149 0.000 1.395 9 D HN 0.290 nan 8.370 nan 0.000 0.536 10 D N 1.540 121.811 120.400 -0.214 0.000 2.699 10 D HA -0.055 4.585 4.640 -0.001 0.000 0.239 10 D C 0.470 176.460 176.300 -0.515 0.000 1.136 10 D CA 1.861 55.749 54.000 -0.187 0.000 0.668 10 D CB -1.031 39.719 40.800 -0.084 0.000 1.060 10 D HN 0.821 nan 8.370 nan 0.000 0.429 11 G N -1.072 106.942 108.800 -1.310 0.000 2.406 11 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.680 11 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.680 11 G C -0.763 173.091 174.900 -1.743 0.000 1.338 11 G CA -0.589 43.576 45.100 -1.559 0.000 0.941 11 G HN 0.371 nan 8.290 nan 0.000 0.633 12 L N 0.945 121.380 121.223 -1.313 0.000 2.433 12 L HA 0.427 4.767 4.340 -0.001 0.000 0.275 12 L C 0.020 176.507 176.870 -0.639 0.000 1.128 12 L CA -0.303 54.069 54.840 -0.780 0.000 0.875 12 L CB 0.087 41.954 42.059 -0.320 0.000 1.171 12 L HN 0.414 nan 8.230 nan 0.000 0.463 13 K N 6.944 126.858 120.400 -0.809 0.000 2.259 13 K HA 0.671 4.990 4.320 -0.001 0.000 0.252 13 K C -1.057 175.108 176.600 -0.726 0.000 0.936 13 K CA -0.580 55.207 56.287 -0.833 0.000 0.810 13 K CB 2.437 34.182 32.500 -1.259 0.000 1.143 13 K HN 0.512 nan 8.250 nan 0.000 0.427 14 L N 2.169 123.170 121.223 -0.370 0.000 2.409 14 L HA 0.557 4.896 4.340 -0.001 0.000 0.262 14 L C -0.047 176.793 176.870 -0.050 0.000 0.992 14 L CA -1.026 53.725 54.840 -0.149 0.000 0.817 14 L CB 1.811 43.820 42.059 -0.083 0.000 1.350 14 L HN 0.415 nan 8.230 nan 0.000 0.411 15 I N 1.557 122.149 120.570 0.036 0.000 2.471 15 I HA 0.025 4.195 4.170 -0.001 0.000 0.286 15 I C 0.066 176.156 176.117 -0.046 0.000 1.079 15 I CA 0.148 61.456 61.300 0.015 0.000 1.398 15 I CB 0.776 38.792 38.000 0.027 0.000 1.403 15 I HN 0.602 nan 8.210 nan 0.000 0.530 16 D N 6.706 127.060 120.400 -0.076 0.000 2.470 16 D HA 0.040 4.680 4.640 -0.001 0.000 0.226 16 D C 0.990 177.216 176.300 -0.124 0.000 1.196 16 D CA 0.186 54.136 54.000 -0.084 0.000 0.979 16 D CB 0.684 41.438 40.800 -0.078 0.000 1.059 16 D HN 0.490 nan 8.370 nan 0.000 0.515 17 Q N 0.730 120.463 119.800 -0.112 0.000 2.226 17 Q HA -0.142 4.198 4.340 -0.001 0.000 0.204 17 Q C 1.863 177.786 176.000 -0.128 0.000 0.975 17 Q CA 1.539 57.257 55.803 -0.142 0.000 0.866 17 Q CB 0.062 28.747 28.738 -0.089 0.000 0.915 17 Q HN 0.585 nan 8.270 nan 0.000 0.440 18 T N -1.892 112.607 114.554 -0.092 0.000 2.977 18 T HA -0.092 4.257 4.350 -0.001 0.000 0.271 18 T C 1.599 176.245 174.700 -0.090 0.000 1.105 18 T CA 0.933 62.987 62.100 -0.077 0.000 1.116 18 T CB 0.060 68.894 68.868 -0.055 0.000 0.878 18 T HN -0.050 nan 8.240 nan 0.000 0.509 19 K N -0.404 119.925 120.400 -0.119 0.000 2.361 19 K HA 0.368 4.688 4.320 -0.001 0.000 0.196 19 K C 0.268 176.769 176.600 -0.165 0.000 1.039 19 K CA -0.166 56.049 56.287 -0.121 0.000 1.001 19 K CB -0.213 32.216 32.500 -0.118 0.000 0.795 19 K HN 0.260 nan 8.250 nan 0.000 0.495 20 L N 1.460 122.539 121.223 -0.240 0.000 2.452 20 L HA 0.129 4.469 4.340 -0.001 0.000 0.267 20 L C -1.495 175.281 176.870 -0.157 0.000 1.188 20 L CA -1.368 53.276 54.840 -0.327 0.000 0.821 20 L CB 0.477 42.254 42.059 -0.470 0.000 1.102 20 L HN 0.063 nan 8.230 nan 0.000 0.470 21 P HA -0.036 nan 4.420 nan 0.000 0.251 21 P C 0.901 178.218 177.300 0.028 0.000 1.223 21 P CA 0.276 63.348 63.100 -0.047 0.000 0.796 21 P CB 0.406 32.192 31.700 0.143 0.000 1.068 22 E N 1.335 121.532 120.200 -0.005 0.000 2.110 22 E HA -0.106 4.243 4.350 -0.001 0.000 0.193 22 E C 0.139 176.755 176.600 0.027 0.000 0.988 22 E CA 1.008 57.423 56.400 0.025 0.000 0.804 22 E CB 0.074 29.776 29.700 0.004 0.000 0.745 22 E HN 0.186 nan 8.360 nan 0.000 0.458 23 K N 0.303 120.681 120.400 -0.037 0.000 2.498 23 K HA 0.291 4.611 4.320 -0.001 0.000 0.254 23 K C -1.593 174.943 176.600 -0.105 0.000 0.933 23 K CA -0.972 55.301 56.287 -0.023 0.000 0.806 23 K CB 2.077 34.564 32.500 -0.022 0.000 1.301 23 K HN -0.016 nan 8.250 nan 0.000 0.432 24 L N 2.327 123.536 121.223 -0.023 0.000 2.255 24 L HA 0.312 4.652 4.340 -0.001 0.000 0.289 24 L C -0.790 176.063 176.870 -0.028 0.000 1.046 24 L CA 0.470 55.270 54.840 -0.067 0.000 0.816 24 L CB 0.455 42.612 42.059 0.163 0.000 1.197 24 L HN 0.564 nan 8.230 nan 0.000 0.427 25 E N 3.929 124.087 120.200 -0.071 0.000 2.224 25 E HA 0.406 4.756 4.350 -0.001 0.000 0.265 25 E C -1.392 175.190 176.600 -0.031 0.000 0.878 25 E CA -0.771 55.606 56.400 -0.039 0.000 0.759 25 E CB 2.453 32.121 29.700 -0.052 0.000 1.164 25 E HN 0.395 nan 8.360 nan 0.000 0.414 26 V N 5.562 125.474 119.914 -0.002 0.000 2.383 26 V HA 0.343 4.463 4.120 -0.001 0.000 0.275 26 V C 0.378 176.443 176.094 -0.048 0.000 1.036 26 V CA -0.428 61.872 62.300 0.000 0.000 0.889 26 V CB 0.551 32.412 31.823 0.064 0.000 0.985 26 V HN 0.507 nan 8.190 nan 0.000 0.459 27 I N 1.735 122.256 120.570 -0.081 0.000 2.822 27 I HA 0.860 5.030 4.170 -0.001 0.000 0.312 27 I C -0.358 175.669 176.117 -0.151 0.000 1.011 27 I CA -0.877 60.365 61.300 -0.096 0.000 1.105 27 I CB 1.933 39.886 38.000 -0.078 0.000 1.291 27 I HN 0.573 nan 8.210 nan 0.000 0.474 28 E N 3.061 123.176 120.200 -0.143 0.000 2.158 28 E HA 0.417 4.766 4.350 -0.001 0.000 0.271 28 E C -1.829 174.682 176.600 -0.149 0.000 0.911 28 E CA -0.443 55.845 56.400 -0.187 0.000 0.767 28 E CB 1.545 31.142 29.700 -0.171 0.000 1.120 28 E HN 0.768 nan 8.360 nan 0.000 0.405 29 C N 5.983 125.180 119.300 -0.170 0.000 2.239 29 C HA 0.381 4.840 4.460 -0.001 0.000 0.325 29 C C 1.099 176.024 174.990 -0.108 0.000 1.231 29 C CA -0.556 58.401 59.018 -0.102 0.000 1.652 29 C CB -0.345 27.354 27.740 -0.067 0.000 2.284 29 C HN 0.838 nan 8.230 nan 0.000 0.499 30 R N 1.947 122.406 120.500 -0.069 0.000 2.362 30 R HA 0.181 4.521 4.340 -0.001 0.000 0.227 30 R C -0.092 176.210 176.300 0.002 0.000 0.905 30 R CA 0.046 56.115 56.100 -0.052 0.000 1.067 30 R CB -0.136 30.131 30.300 -0.054 0.000 1.078 30 R HN 0.797 nan 8.270 nan 0.000 0.516 31 N N -2.006 116.703 118.700 0.016 0.000 2.708 31 N HA 0.105 4.844 4.740 -0.001 0.000 0.257 31 N C 0.576 176.122 175.510 0.059 0.000 1.373 31 N CA -0.771 52.303 53.050 0.041 0.000 0.843 31 N CB 1.173 39.670 38.487 0.016 0.000 1.503 31 N HN -0.249 nan 8.380 nan 0.000 0.504 32 V N 0.136 120.084 119.914 0.058 0.000 2.250 32 V HA -0.293 3.827 4.120 -0.001 0.000 0.250 32 V C 1.913 178.112 176.094 0.174 0.000 1.060 32 V CA 2.271 64.625 62.300 0.090 0.000 1.030 32 V CB -1.126 30.646 31.823 -0.085 0.000 0.643 32 V HN 0.766 nan 8.190 nan 0.000 0.445 33 E N 0.129 120.366 120.200 0.061 0.000 2.085 33 E HA -0.242 4.107 4.350 -0.001 0.000 0.194 33 E C 2.282 178.971 176.600 0.147 0.000 0.994 33 E CA 1.568 58.067 56.400 0.165 0.000 0.801 33 E CB -0.243 29.489 29.700 0.053 0.000 0.743 33 E HN 0.730 nan 8.360 nan 0.000 0.453 34 E N 0.598 120.847 120.200 0.081 0.000 2.051 34 E HA -0.202 4.147 4.350 -0.001 0.000 0.192 34 E C 2.194 178.830 176.600 0.059 0.000 0.991 34 E CA 0.751 57.181 56.400 0.051 0.000 0.799 34 E CB -0.128 29.581 29.700 0.016 0.000 0.748 34 E HN 0.110 nan 8.360 nan 0.000 0.449 35 L N 1.255 122.527 121.223 0.081 0.000 2.017 35 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 35 L C 2.284 179.208 176.870 0.089 0.000 1.073 35 L CA 2.068 56.956 54.840 0.080 0.000 0.745 35 L CB -0.737 41.387 42.059 0.109 0.000 0.894 35 L HN 0.039 nan 8.230 nan 0.000 0.432 36 A N -0.950 121.954 122.820 0.141 0.000 1.908 36 A HA -0.304 4.015 4.320 -0.001 0.000 0.218 36 A C 2.116 179.731 177.584 0.052 0.000 1.181 36 A CA 2.159 54.252 52.037 0.093 0.000 0.627 36 A CB -1.023 18.068 19.000 0.152 0.000 0.818 36 A HN 0.567 nan 8.150 nan 0.000 0.445 37 D N -0.909 119.533 120.400 0.070 0.000 2.224 37 D HA 0.121 4.761 4.640 -0.001 0.000 0.205 37 D C 2.055 178.368 176.300 0.020 0.000 0.965 37 D CA 1.101 55.124 54.000 0.038 0.000 0.852 37 D CB -0.131 40.693 40.800 0.040 0.000 0.947 37 D HN 0.355 nan 8.370 nan 0.000 0.494 38 A N 0.143 122.977 122.820 0.023 0.000 1.902 38 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 38 A C 2.295 179.886 177.584 0.012 0.000 1.181 38 A CA 0.905 52.948 52.037 0.009 0.000 0.623 38 A CB -0.688 18.316 19.000 0.007 0.000 0.818 38 A HN 0.310 nan 8.150 nan 0.000 0.443 39 I N -0.535 120.047 120.570 0.020 0.000 2.179 39 I HA -0.280 3.890 4.170 -0.001 0.000 0.242 39 I C 2.469 178.591 176.117 0.008 0.000 1.088 39 I CA 1.623 62.934 61.300 0.019 0.000 1.357 39 I CB -0.250 37.761 38.000 0.019 0.000 1.051 39 I HN 0.310 nan 8.210 nan 0.000 0.409 40 K N 0.946 121.346 120.400 0.001 0.000 2.057 40 K HA -0.157 4.162 4.320 -0.001 0.000 0.207 40 K C 1.812 178.409 176.600 -0.005 0.000 1.049 40 K CA 1.244 57.528 56.287 -0.005 0.000 0.931 40 K CB -0.117 32.379 32.500 -0.007 0.000 0.714 40 K HN 0.301 nan 8.250 nan 0.000 0.440 41 K N 0.762 121.159 120.400 -0.005 0.000 2.525 41 K HA 0.069 4.389 4.320 -0.001 0.000 0.192 41 K C 0.246 176.838 176.600 -0.013 0.000 1.029 41 K CA 0.329 56.609 56.287 -0.011 0.000 1.029 41 K CB -0.018 32.473 32.500 -0.015 0.000 0.814 41 K HN 0.127 nan 8.250 nan 0.000 0.503 42 L N -1.058 120.162 121.223 -0.006 0.000 4.089 42 L HA -0.297 4.043 4.340 -0.001 0.000 0.408 42 L C 1.353 178.217 176.870 -0.009 0.000 1.184 42 L CA 0.221 55.060 54.840 -0.003 0.000 0.947 42 L CB -2.078 39.976 42.059 -0.008 0.000 2.066 42 L HN 0.261 nan 8.230 nan 0.000 0.851 43 A N -0.941 121.872 122.820 -0.011 0.000 2.014 43 A HA 0.270 4.590 4.320 -0.001 0.000 0.218 43 A C 0.922 178.501 177.584 -0.009 0.000 1.163 43 A CA 1.574 53.598 52.037 -0.022 0.000 0.652 43 A CB 0.105 19.090 19.000 -0.025 0.000 0.808 43 A HN 0.257 nan 8.150 nan 0.000 0.449 44 V N -0.051 119.870 119.914 0.011 0.000 2.604 44 V HA 0.709 4.829 4.120 -0.001 0.000 0.305 44 V C -0.343 175.775 176.094 0.039 0.000 1.043 44 V CA -0.926 61.394 62.300 0.033 0.000 0.888 44 V CB 1.313 33.165 31.823 0.050 0.000 0.995 44 V HN 0.706 nan 8.190 nan 0.000 0.429 45 R N 1.872 122.403 120.500 0.052 0.000 2.712 45 R HA 0.844 5.183 4.340 -0.001 0.000 0.272 45 R C -0.246 176.098 176.300 0.074 0.000 1.032 45 R CA -0.557 55.577 56.100 0.057 0.000 0.874 45 R CB 1.753 32.079 30.300 0.043 0.000 1.256 45 R HN 1.775 nan 8.270 nan 0.000 0.468 46 G N -0.346 108.504 108.800 0.083 0.000 3.067 46 G HA2 0.266 4.226 3.960 -0.001 0.000 0.686 46 G HA3 0.266 4.226 3.960 -0.001 0.000 0.686 46 G C 0.506 175.462 174.900 0.095 0.000 1.119 46 G CA -0.116 45.040 45.100 0.094 0.000 0.790 46 G HN 1.025 nan 8.290 nan 0.000 0.605 47 A N 3.450 126.328 122.820 0.096 0.000 1.869 47 A HA -0.000 4.320 4.320 -0.001 0.000 0.218 47 A C 0.713 178.351 177.584 0.090 0.000 1.203 47 A CA 2.972 55.063 52.037 0.090 0.000 0.638 47 A CB -1.259 17.793 19.000 0.087 0.000 0.831 47 A HN 0.631 nan 8.150 nan 0.000 0.450 48 P HA -0.094 nan 4.420 nan 0.000 0.216 48 P C 1.710 179.071 177.300 0.100 0.000 1.150 48 P CA 1.891 65.049 63.100 0.096 0.000 0.837 48 P CB -0.145 31.619 31.700 0.106 0.000 0.786 49 A N -0.602 122.285 122.820 0.111 0.000 1.902 49 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 49 A C 2.181 179.833 177.584 0.113 0.000 1.181 49 A CA 1.434 53.545 52.037 0.124 0.000 0.623 49 A CB -1.650 17.420 19.000 0.116 0.000 0.818 49 A HN 0.129 nan 8.150 nan 0.000 0.443 50 L N -1.017 120.262 121.223 0.094 0.000 2.217 50 L HA -0.123 4.216 4.340 -0.001 0.000 0.211 50 L C 2.602 179.515 176.870 0.073 0.000 1.107 50 L CA 1.394 56.284 54.840 0.083 0.000 0.783 50 L CB -0.344 41.761 42.059 0.076 0.000 0.919 50 L HN 0.592 nan 8.230 nan 0.000 0.442 51 E N 0.589 120.829 120.200 0.066 0.000 2.046 51 E HA -0.212 4.138 4.350 -0.001 0.000 0.190 51 E C 2.227 178.831 176.600 0.007 0.000 0.982 51 E CA 1.107 57.531 56.400 0.039 0.000 0.800 51 E CB 0.064 29.788 29.700 0.040 0.000 0.756 51 E HN 0.432 nan 8.360 nan 0.000 0.449 52 A N 1.187 124.021 122.820 0.024 0.000 1.972 52 A HA -0.075 4.245 4.320 -0.001 0.000 0.219 52 A C 2.339 179.970 177.584 0.078 0.000 1.169 52 A CA 1.655 53.675 52.037 -0.028 0.000 0.635 52 A CB -0.600 18.458 19.000 0.097 0.000 0.810 52 A HN 0.401 nan 8.150 nan 0.000 0.446 53 A N -0.355 122.555 122.820 0.150 0.000 1.902 53 A HA 0.135 4.455 4.320 -0.001 0.000 0.217 53 A C 2.420 180.084 177.584 0.134 0.000 1.181 53 A CA 1.884 54.031 52.037 0.185 0.000 0.623 53 A CB -1.400 17.678 19.000 0.131 0.000 0.818 53 A HN 0.703 nan 8.150 nan 0.000 0.443 54 G N -0.456 108.384 108.800 0.067 0.000 2.446 54 G HA2 -0.030 3.930 3.960 -0.001 0.000 0.217 54 G HA3 -0.030 3.930 3.960 -0.001 0.000 0.217 54 G C 1.760 176.664 174.900 0.007 0.000 1.168 54 G CA 1.618 46.736 45.100 0.031 0.000 0.771 54 G HN 0.804 nan 8.290 nan 0.000 0.551 55 A N -0.068 122.723 122.820 -0.050 0.000 1.873 55 A HA 0.071 4.391 4.320 -0.001 0.000 0.215 55 A C 2.255 179.810 177.584 -0.049 0.000 1.186 55 A CA 1.455 53.423 52.037 -0.114 0.000 0.616 55 A CB -0.615 18.243 19.000 -0.237 0.000 0.823 55 A HN 0.360 nan 8.150 nan 0.000 0.442 56 Y N 0.528 120.866 120.300 0.063 0.000 2.352 56 Y HA -0.027 4.523 4.550 -0.001 0.000 0.292 56 Y C 2.676 178.666 175.900 0.149 0.000 1.136 56 Y CA 0.314 58.492 58.100 0.129 0.000 1.227 56 Y CB -1.070 37.529 38.460 0.233 0.000 0.991 56 Y HN 0.315 nan 8.280 nan 0.000 0.545 57 G N 0.333 109.283 108.800 0.250 0.000 2.446 57 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.217 57 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.217 57 G C 1.624 176.609 174.900 0.142 0.000 1.168 57 G CA 1.153 46.366 45.100 0.188 0.000 0.771 57 G HN 0.242 nan 8.290 nan 0.000 0.551 58 I N 1.849 122.466 120.570 0.078 0.000 2.252 58 I HA -0.074 4.096 4.170 -0.001 0.000 0.245 58 I C 3.218 179.352 176.117 0.029 0.000 1.102 58 I CA 1.039 62.354 61.300 0.025 0.000 1.385 58 I CB -1.356 36.626 38.000 -0.030 0.000 1.064 58 I HN 0.259 nan 8.210 nan 0.000 0.414 59 A N 0.675 123.513 122.820 0.030 0.000 1.930 59 A HA -0.188 4.132 4.320 -0.001 0.000 0.217 59 A C 2.302 179.941 177.584 0.092 0.000 1.175 59 A CA 1.308 53.315 52.037 -0.049 0.000 0.627 59 A CB -0.781 18.081 19.000 -0.230 0.000 0.815 59 A HN 0.364 nan 8.150 nan 0.000 0.443 60 L N -0.113 121.268 121.223 0.263 0.000 2.005 60 L HA -0.006 4.334 4.340 -0.001 0.000 0.207 60 L C 2.666 179.677 176.870 0.236 0.000 1.072 60 L CA 2.295 57.344 54.840 0.347 0.000 0.744 60 L CB -1.039 41.208 42.059 0.313 0.000 0.895 60 L HN 0.322 nan 8.230 nan 0.000 0.433 61 A N -0.457 122.476 122.820 0.189 0.000 1.986 61 A HA -0.142 4.178 4.320 -0.001 0.000 0.220 61 A C 2.308 180.055 177.584 0.272 0.000 1.171 61 A CA 1.845 54.017 52.037 0.225 0.000 0.640 61 A CB -1.127 17.928 19.000 0.091 0.000 0.811 61 A HN 0.605 nan 8.150 nan 0.000 0.451 62 A N -1.327 121.565 122.820 0.120 0.000 2.208 62 A HA 0.119 4.439 4.320 -0.001 0.000 0.209 62 A C 2.055 179.657 177.584 0.031 0.000 1.161 62 A CA 0.918 52.939 52.037 -0.026 0.000 0.782 62 A CB -0.162 18.779 19.000 -0.098 0.000 0.816 62 A HN 0.538 nan 8.150 nan 0.000 0.477 63 R N -1.661 118.936 120.500 0.160 0.000 2.344 63 R HA 0.155 4.494 4.340 -0.001 0.000 0.209 63 R C 1.514 177.948 176.300 0.222 0.000 0.886 63 R CA 0.358 56.577 56.100 0.198 0.000 1.040 63 R CB 0.021 30.465 30.300 0.239 0.000 1.114 63 R HN 0.544 nan 8.270 nan 0.000 0.547 64 E N 0.789 121.127 120.200 0.231 0.000 2.164 64 E HA -0.223 4.126 4.350 -0.001 0.000 0.233 64 E C 0.335 177.003 176.600 0.114 0.000 1.073 64 E CA 1.741 58.243 56.400 0.170 0.000 0.941 64 E CB 0.231 30.048 29.700 0.195 0.000 0.820 64 E HN -0.046 nan 8.360 nan 0.000 0.486 65 R N -0.181 120.390 120.500 0.117 0.000 2.912 65 R HA 0.339 4.679 4.340 -0.001 0.000 0.262 65 R C -0.598 175.732 176.300 0.050 0.000 1.057 65 R CA -0.550 55.541 56.100 -0.016 0.000 0.981 65 R CB 1.106 31.283 30.300 -0.205 0.000 1.201 65 R HN 0.144 nan 8.270 nan 0.000 0.484 66 E N 0.598 120.776 120.200 -0.035 0.000 2.392 66 E HA 0.246 4.596 4.350 -0.001 0.000 0.256 66 E C -0.780 175.775 176.600 -0.074 0.000 1.145 66 E CA 0.259 56.699 56.400 0.067 0.000 0.929 66 E CB 0.564 30.276 29.700 0.019 0.000 0.998 66 E HN 0.146 nan 8.360 nan 0.000 0.442 67 F N -0.746 119.188 119.950 -0.027 0.000 2.574 67 F HA 0.318 4.845 4.527 -0.001 0.000 0.313 67 F C 0.537 176.328 175.800 -0.016 0.000 1.130 67 F CA -0.573 57.410 58.000 -0.029 0.000 0.936 67 F CB 1.710 40.694 39.000 -0.026 0.000 1.219 67 F HN 0.519 nan 8.300 nan 0.000 0.445 68 A N 0.786 123.683 122.820 0.129 0.000 1.956 68 A HA 0.060 4.379 4.320 -0.001 0.000 0.212 68 A C 0.422 178.059 177.584 0.089 0.000 1.188 68 A CA 0.677 52.762 52.037 0.080 0.000 0.675 68 A CB -0.072 18.948 19.000 0.033 0.000 0.845 68 A HN 0.652 nan 8.150 nan 0.000 0.455 69 D N -0.246 120.223 120.400 0.114 0.000 2.278 69 D HA 0.370 5.010 4.640 -0.001 0.000 0.245 69 D C 0.928 177.293 176.300 0.108 0.000 1.052 69 D CA -0.326 53.730 54.000 0.092 0.000 0.834 69 D CB 2.106 42.949 40.800 0.071 0.000 1.194 69 D HN -0.050 nan 8.370 nan 0.000 0.481 70 V N 3.685 123.631 119.914 0.054 0.000 2.255 70 V HA -0.234 3.886 4.120 -0.001 0.000 0.247 70 V C 1.804 177.907 176.094 0.015 0.000 1.051 70 V CA 1.642 63.950 62.300 0.014 0.000 1.018 70 V CB -0.420 31.401 31.823 -0.003 0.000 0.641 70 V HN 0.634 nan 8.190 nan 0.000 0.445 71 D N -0.126 120.292 120.400 0.030 0.000 2.221 71 D HA -0.169 4.471 4.640 -0.001 0.000 0.204 71 D C 2.166 178.504 176.300 0.062 0.000 0.982 71 D CA 1.233 55.253 54.000 0.033 0.000 0.857 71 D CB -0.141 40.678 40.800 0.031 0.000 0.934 71 D HN 0.632 nan 8.370 nan 0.000 0.475 72 E N 0.049 120.312 120.200 0.105 0.000 2.072 72 E HA -0.107 4.243 4.350 -0.001 0.000 0.190 72 E C 2.125 178.868 176.600 0.237 0.000 0.982 72 E CA 0.098 56.602 56.400 0.174 0.000 0.803 72 E CB -0.067 29.755 29.700 0.203 0.000 0.755 72 E HN 0.131 nan 8.360 nan 0.000 0.453 73 L N 2.233 123.535 121.223 0.132 0.000 1.970 73 L HA -0.214 4.126 4.340 -0.001 0.000 0.212 73 L C 1.958 178.765 176.870 -0.104 0.000 1.071 73 L CA 1.968 56.638 54.840 -0.284 0.000 0.751 73 L CB -0.363 41.375 42.059 -0.535 0.000 0.889 73 L HN -0.099 nan 8.230 nan 0.000 0.432 74 K N -0.479 119.887 120.400 -0.057 0.000 2.044 74 K HA -0.278 4.042 4.320 -0.001 0.000 0.210 74 K C 2.111 178.720 176.600 0.015 0.000 1.049 74 K CA 1.974 58.242 56.287 -0.030 0.000 0.927 74 K CB -0.370 32.117 32.500 -0.021 0.000 0.713 74 K HN 0.536 nan 8.250 nan 0.000 0.443 75 E N 0.414 120.648 120.200 0.057 0.000 2.085 75 E HA -0.282 4.068 4.350 -0.001 0.000 0.194 75 E C 2.104 178.764 176.600 0.100 0.000 0.994 75 E CA 1.459 57.903 56.400 0.073 0.000 0.801 75 E CB -0.074 29.680 29.700 0.091 0.000 0.743 75 E HN 0.357 nan 8.360 nan 0.000 0.453 76 H N 0.353 119.461 119.070 0.064 0.000 2.353 76 H HA -0.087 4.469 4.556 -0.001 0.000 0.300 76 H C 2.032 177.384 175.328 0.039 0.000 1.090 76 H CA 1.881 57.983 56.048 0.089 0.000 1.327 76 H CB -0.223 29.667 29.762 0.213 0.000 1.383 76 H HN 0.152 nan 8.280 nan 0.000 0.508 77 L N 0.117 121.305 121.223 -0.058 0.000 2.046 77 L HA -0.184 4.156 4.340 -0.001 0.000 0.208 77 L C 2.462 179.270 176.870 -0.104 0.000 1.077 77 L CA 1.686 56.454 54.840 -0.120 0.000 0.747 77 L CB -0.406 41.609 42.059 -0.073 0.000 0.896 77 L HN 0.312 nan 8.230 nan 0.000 0.432 78 K N 0.185 120.550 120.400 -0.058 0.000 2.097 78 K HA -0.171 4.149 4.320 -0.001 0.000 0.206 78 K C 2.133 178.714 176.600 -0.031 0.000 1.049 78 K CA 1.214 57.480 56.287 -0.035 0.000 0.933 78 K CB -0.042 32.451 32.500 -0.011 0.000 0.717 78 K HN 0.298 nan 8.250 nan 0.000 0.442 79 K N 0.485 120.854 120.400 -0.052 0.000 2.031 79 K HA -0.057 4.262 4.320 -0.001 0.000 0.205 79 K C 2.288 178.868 176.600 -0.035 0.000 1.049 79 K CA 1.143 57.409 56.287 -0.034 0.000 0.939 79 K CB -0.130 32.348 32.500 -0.038 0.000 0.717 79 K HN 0.096 nan 8.250 nan 0.000 0.438 80 A N 1.678 124.401 122.820 -0.161 0.000 1.902 80 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 80 A C 2.388 180.009 177.584 0.062 0.000 1.181 80 A CA 1.870 53.856 52.037 -0.085 0.000 0.623 80 A CB -0.708 18.155 19.000 -0.229 0.000 0.818 80 A HN 0.336 nan 8.150 nan 0.000 0.443 81 A N 0.068 122.886 122.820 -0.003 0.000 1.908 81 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 81 A C 1.790 179.391 177.584 0.029 0.000 1.181 81 A CA 2.080 54.116 52.037 -0.003 0.000 0.627 81 A CB -0.671 18.300 19.000 -0.048 0.000 0.818 81 A HN 0.455 nan 8.150 nan 0.000 0.445 82 D N -1.235 119.194 120.400 0.048 0.000 2.097 82 D HA -0.122 4.517 4.640 -0.001 0.000 0.195 82 D C 1.620 177.974 176.300 0.090 0.000 0.989 82 D CA 1.417 55.456 54.000 0.065 0.000 0.827 82 D CB -0.429 40.411 40.800 0.067 0.000 0.966 82 D HN 0.503 nan 8.370 nan 0.000 0.456 83 F N 0.897 120.841 119.950 -0.011 0.000 2.102 83 F HA -0.093 4.433 4.527 -0.001 0.000 0.298 83 F C 2.021 177.826 175.800 0.009 0.000 1.105 83 F CA 1.155 59.155 58.000 -0.000 0.000 1.239 83 F CB -0.262 38.733 39.000 -0.008 0.000 0.991 83 F HN -0.098 nan 8.300 nan 0.000 0.474 84 L N 0.041 121.276 121.223 0.020 0.000 2.056 84 L HA -0.152 4.187 4.340 -0.001 0.000 0.207 84 L C 2.801 179.599 176.870 -0.120 0.000 1.078 84 L CA 1.137 55.920 54.840 -0.096 0.000 0.749 84 L CB -0.980 41.133 42.059 0.090 0.000 0.901 84 L HN 0.301 nan 8.230 nan 0.000 0.433 85 A N -0.225 122.569 122.820 -0.044 0.000 1.972 85 A HA -0.199 4.120 4.320 -0.001 0.000 0.219 85 A C 2.436 180.001 177.584 -0.031 0.000 1.169 85 A CA 1.703 53.743 52.037 0.005 0.000 0.635 85 A CB -0.600 18.446 19.000 0.076 0.000 0.810 85 A HN 0.535 nan 8.150 nan 0.000 0.446 86 S N 0.154 115.796 115.700 -0.095 0.000 2.507 86 S HA -0.159 4.311 4.470 -0.001 0.000 0.235 86 S C 1.850 176.358 174.600 -0.152 0.000 0.988 86 S CA 1.743 59.877 58.200 -0.109 0.000 0.944 86 S CB -1.393 61.736 63.200 -0.120 0.000 0.762 86 S HN 0.813 nan 8.310 nan 0.000 0.526 87 T N 0.553 114.981 114.554 -0.211 0.000 2.849 87 T HA -0.149 4.200 4.350 -0.001 0.000 0.270 87 T C 0.903 175.552 174.700 -0.085 0.000 1.066 87 T CA 1.071 63.063 62.100 -0.179 0.000 1.130 87 T CB -0.705 68.065 68.868 -0.165 0.000 0.864 87 T HN 0.861 nan 8.240 nan 0.000 0.481 88 R N -0.658 119.810 120.500 -0.053 0.000 3.146 88 R HA 0.300 4.640 4.340 -0.001 0.000 0.283 88 R C -3.246 173.055 176.300 0.002 0.000 1.375 88 R CA -1.301 54.788 56.100 -0.019 0.000 1.029 88 R CB -0.115 30.183 30.300 -0.002 0.000 1.375 88 R HN -0.012 nan 8.270 nan 0.000 0.380 89 P HA -0.179 nan 4.420 nan 0.000 0.218 89 P C 1.135 178.430 177.300 -0.009 0.000 1.146 89 P CA 1.845 64.949 63.100 0.007 0.000 0.813 89 P CB 0.256 31.951 31.700 -0.009 0.000 0.778 90 T N -4.168 110.379 114.554 -0.012 0.000 3.113 90 T HA 0.242 4.592 4.350 -0.001 0.000 0.256 90 T C 1.017 175.713 174.700 -0.007 0.000 1.131 90 T CA 0.024 62.108 62.100 -0.026 0.000 1.074 90 T CB -0.618 68.239 68.868 -0.018 0.000 0.944 90 T HN 0.028 nan 8.240 nan 0.000 0.516 91 A N 1.826 124.662 122.820 0.027 0.000 2.457 91 A HA 0.539 4.859 4.320 -0.001 0.000 0.298 91 A C 1.500 179.135 177.584 0.085 0.000 1.288 91 A CA -0.514 51.555 52.037 0.053 0.000 0.956 91 A CB -0.241 18.796 19.000 0.063 0.000 1.135 91 A HN 0.246 nan 8.150 nan 0.000 0.535 92 V N 3.238 123.186 119.914 0.055 0.000 2.332 92 V HA -0.258 3.862 4.120 -0.001 0.000 0.248 92 V C 2.244 178.436 176.094 0.163 0.000 1.055 92 V CA 2.336 64.683 62.300 0.079 0.000 1.038 92 V CB -0.704 31.135 31.823 0.026 0.000 0.651 92 V HN 0.875 nan 8.190 nan 0.000 0.450 93 N N 0.076 118.846 118.700 0.116 0.000 2.142 93 N HA -0.115 4.625 4.740 -0.001 0.000 0.186 93 N C 1.804 177.376 175.510 0.103 0.000 1.023 93 N CA 1.358 54.473 53.050 0.108 0.000 0.852 93 N CB -0.281 38.258 38.487 0.087 0.000 0.998 93 N HN 0.395 nan 8.380 nan 0.000 0.424 94 L N 0.794 122.080 121.223 0.105 0.000 2.083 94 L HA -0.056 4.284 4.340 -0.001 0.000 0.209 94 L C 2.053 178.977 176.870 0.089 0.000 1.083 94 L CA 1.344 56.234 54.840 0.083 0.000 0.752 94 L CB -1.020 41.085 42.059 0.077 0.000 0.899 94 L HN 0.021 nan 8.230 nan 0.000 0.433 95 F N -0.797 119.155 119.950 0.003 0.000 2.134 95 F HA -0.171 4.355 4.527 -0.001 0.000 0.299 95 F C 2.159 177.960 175.800 0.000 0.000 1.097 95 F CA 1.945 59.945 58.000 -0.001 0.000 1.264 95 F CB -0.443 38.555 39.000 -0.003 0.000 1.001 95 F HN -0.082 nan 8.300 nan 0.000 0.479 96 V N 0.551 120.546 119.914 0.135 0.000 2.295 96 V HA -0.253 3.867 4.120 -0.001 0.000 0.246 96 V C 2.744 178.785 176.094 -0.089 0.000 1.049 96 V CA 2.037 64.355 62.300 0.030 0.000 1.024 96 V CB -1.580 30.311 31.823 0.115 0.000 0.648 96 V HN 0.567 nan 8.190 nan 0.000 0.447 97 G N 0.083 108.850 108.800 -0.055 0.000 2.421 97 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.216 97 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.216 97 G C 1.478 176.306 174.900 -0.121 0.000 1.171 97 G CA 0.990 46.045 45.100 -0.076 0.000 0.775 97 G HN 0.354 nan 8.290 nan 0.000 0.543 98 I N 2.100 122.583 120.570 -0.147 0.000 2.099 98 I HA -0.181 3.988 4.170 -0.001 0.000 0.239 98 I C 2.786 178.762 176.117 -0.235 0.000 1.066 98 I CA 2.011 63.209 61.300 -0.171 0.000 1.324 98 I CB -1.261 36.626 38.000 -0.189 0.000 1.037 98 I HN 0.444 nan 8.210 nan 0.000 0.401 99 E N 1.386 121.348 120.200 -0.397 0.000 2.153 99 E HA -0.202 4.148 4.350 -0.001 0.000 0.194 99 E C 2.208 178.685 176.600 -0.205 0.000 0.988 99 E CA 1.343 57.523 56.400 -0.367 0.000 0.811 99 E CB -0.408 28.927 29.700 -0.607 0.000 0.746 99 E HN 0.329 nan 8.360 nan 0.000 0.466 100 R N 0.042 120.441 120.500 -0.168 0.000 2.090 100 R HA 0.129 4.468 4.340 -0.001 0.000 0.228 100 R C 2.307 178.546 176.300 -0.102 0.000 1.110 100 R CA 1.135 57.170 56.100 -0.108 0.000 0.973 100 R CB -0.343 29.907 30.300 -0.083 0.000 0.869 100 R HN 0.372 nan 8.270 nan 0.000 0.440 101 A N 1.111 123.863 122.820 -0.115 0.000 1.897 101 A HA -0.119 4.201 4.320 -0.001 0.000 0.215 101 A C 2.059 179.586 177.584 -0.096 0.000 1.181 101 A CA 0.749 52.722 52.037 -0.106 0.000 0.620 101 A CB -0.364 18.572 19.000 -0.107 0.000 0.821 101 A HN 0.190 nan 8.150 nan 0.000 0.443 102 L N 0.989 122.151 121.223 -0.101 0.000 1.994 102 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 102 L C 2.139 178.962 176.870 -0.078 0.000 1.071 102 L CA 2.440 57.226 54.840 -0.090 0.000 0.745 102 L CB -0.878 41.121 42.059 -0.099 0.000 0.892 102 L HN 0.577 nan 8.230 nan 0.000 0.431 103 N N -0.396 118.255 118.700 -0.081 0.000 2.094 103 N HA -0.248 4.492 4.740 -0.001 0.000 0.191 103 N C 1.702 177.179 175.510 -0.056 0.000 1.023 103 N CA 1.740 54.753 53.050 -0.062 0.000 0.857 103 N CB 0.030 38.481 38.487 -0.060 0.000 1.013 103 N HN 0.517 nan 8.380 nan 0.000 0.426 104 A N 0.768 123.550 122.820 -0.063 0.000 1.872 104 A HA 0.133 4.452 4.320 -0.001 0.000 0.214 104 A C 2.434 179.981 177.584 -0.061 0.000 1.187 104 A CA 1.606 53.607 52.037 -0.059 0.000 0.614 104 A CB -0.891 18.069 19.000 -0.066 0.000 0.826 104 A HN 0.475 nan 8.150 nan 0.000 0.442 105 A N -0.026 122.751 122.820 -0.071 0.000 1.902 105 A HA -0.049 4.271 4.320 -0.001 0.000 0.217 105 A C 2.056 179.601 177.584 -0.065 0.000 1.181 105 A CA 1.439 53.432 52.037 -0.074 0.000 0.623 105 A CB -0.700 18.249 19.000 -0.084 0.000 0.818 105 A HN 0.465 nan 8.150 nan 0.000 0.443 106 L N -1.057 120.131 121.223 -0.059 0.000 2.349 106 L HA -0.171 4.169 4.340 -0.001 0.000 0.220 106 L C 2.214 179.060 176.870 -0.040 0.000 1.130 106 L CA 1.276 56.087 54.840 -0.048 0.000 0.791 106 L CB -0.378 41.656 42.059 -0.042 0.000 0.918 106 L HN 0.369 nan 8.230 nan 0.000 0.444 107 K N 0.121 120.496 120.400 -0.040 0.000 2.432 107 K HA 0.027 4.346 4.320 -0.001 0.000 0.196 107 K C 1.127 177.707 176.600 -0.033 0.000 1.038 107 K CA 0.123 56.390 56.287 -0.033 0.000 0.986 107 K CB -0.007 32.474 32.500 -0.033 0.000 0.782 107 K HN 0.293 nan 8.250 nan 0.000 0.485 108 G N 0.338 109.114 108.800 -0.040 0.000 2.503 108 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.257 108 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.257 108 G C 0.095 174.976 174.900 -0.031 0.000 1.214 108 G CA -0.335 44.742 45.100 -0.038 0.000 0.839 108 G HN 0.093 nan 8.290 nan 0.000 0.559 109 E N -0.769 119.417 120.200 -0.024 0.000 2.526 109 E HA 0.112 4.461 4.350 -0.001 0.000 0.208 109 E C 0.663 177.254 176.600 -0.014 0.000 0.997 109 E CA 0.148 56.538 56.400 -0.017 0.000 0.961 109 E CB 0.718 30.410 29.700 -0.012 0.000 1.030 109 E HN 0.512 nan 8.360 nan 0.000 0.483 110 S N -1.945 113.743 115.700 -0.019 0.000 2.618 110 S HA 0.313 4.782 4.470 -0.001 0.000 0.277 110 S C 1.157 175.743 174.600 -0.024 0.000 1.138 110 S CA -0.642 57.550 58.200 -0.013 0.000 0.844 110 S CB 1.680 64.875 63.200 -0.008 0.000 1.127 110 S HN -0.191 nan 8.310 nan 0.000 0.474 111 V N 1.317 121.222 119.914 -0.014 0.000 2.287 111 V HA -0.153 3.967 4.120 -0.001 0.000 0.248 111 V C 2.685 178.758 176.094 -0.034 0.000 1.053 111 V CA 2.244 64.528 62.300 -0.028 0.000 1.027 111 V CB -1.202 30.632 31.823 0.019 0.000 0.646 111 V HN 0.942 nan 8.190 nan 0.000 0.447 112 E N -0.020 120.171 120.200 -0.015 0.000 2.031 112 E HA -0.258 4.092 4.350 -0.001 0.000 0.193 112 E C 2.323 178.903 176.600 -0.033 0.000 0.994 112 E CA 1.570 57.960 56.400 -0.016 0.000 0.800 112 E CB -0.138 29.559 29.700 -0.005 0.000 0.752 112 E HN 0.685 nan 8.360 nan 0.000 0.447 113 E N 0.100 120.281 120.200 -0.032 0.000 2.065 113 E HA -0.216 4.133 4.350 -0.001 0.000 0.201 113 E C 2.151 178.718 176.600 -0.055 0.000 1.016 113 E CA 1.592 57.969 56.400 -0.039 0.000 0.818 113 E CB -0.020 29.661 29.700 -0.032 0.000 0.749 113 E HN 0.046 nan 8.360 nan 0.000 0.453 114 V N 1.083 120.958 119.914 -0.064 0.000 2.392 114 V HA -0.299 3.821 4.120 -0.001 0.000 0.249 114 V C 2.054 178.090 176.094 -0.097 0.000 1.059 114 V CA 1.893 64.142 62.300 -0.084 0.000 1.051 114 V CB -0.388 31.372 31.823 -0.105 0.000 0.658 114 V HN 0.218 nan 8.190 nan 0.000 0.455 115 K N 0.002 120.347 120.400 -0.092 0.000 2.025 115 K HA -0.221 4.099 4.320 -0.001 0.000 0.207 115 K C 2.240 178.777 176.600 -0.105 0.000 1.049 115 K CA 1.710 57.942 56.287 -0.092 0.000 0.933 115 K CB -0.213 32.253 32.500 -0.058 0.000 0.714 115 K HN 0.468 nan 8.250 nan 0.000 0.438 116 E N 1.594 121.743 120.200 -0.085 0.000 2.077 116 E HA -0.146 4.204 4.350 -0.001 0.000 0.193 116 E C 1.811 178.351 176.600 -0.100 0.000 0.989 116 E CA 1.274 57.620 56.400 -0.091 0.000 0.800 116 E CB -0.344 29.320 29.700 -0.059 0.000 0.746 116 E HN 0.207 nan 8.360 nan 0.000 0.452 117 L N 0.077 121.248 121.223 -0.085 0.000 2.083 117 L HA -0.125 4.215 4.340 -0.001 0.000 0.209 117 L C 2.567 179.377 176.870 -0.101 0.000 1.083 117 L CA 1.047 55.838 54.840 -0.082 0.000 0.752 117 L CB -0.698 41.320 42.059 -0.068 0.000 0.899 117 L HN 0.284 nan 8.230 nan 0.000 0.433 118 A N 0.227 122.979 122.820 -0.113 0.000 1.845 118 A HA -0.242 4.077 4.320 -0.001 0.000 0.215 118 A C 2.187 179.675 177.584 -0.160 0.000 1.195 118 A CA 1.742 53.705 52.037 -0.123 0.000 0.616 118 A CB -0.818 18.113 19.000 -0.116 0.000 0.832 118 A HN 0.305 nan 8.150 nan 0.000 0.443 119 L N 0.058 121.150 121.223 -0.219 0.000 2.042 119 L HA -0.144 4.195 4.340 -0.001 0.000 0.210 119 L C 2.449 179.198 176.870 -0.201 0.000 1.076 119 L CA 2.546 57.200 54.840 -0.311 0.000 0.749 119 L CB -0.736 41.033 42.059 -0.483 0.000 0.893 119 L HN 0.510 nan 8.230 nan 0.000 0.432 120 R N -0.764 119.646 120.500 -0.150 0.000 2.081 120 R HA -0.223 4.116 4.340 -0.001 0.000 0.235 120 R C 2.257 178.501 176.300 -0.094 0.000 1.131 120 R CA 1.589 57.629 56.100 -0.100 0.000 0.960 120 R CB -0.200 30.053 30.300 -0.079 0.000 0.856 120 R HN 0.467 nan 8.270 nan 0.000 0.436 121 E N 0.375 120.511 120.200 -0.107 0.000 2.072 121 E HA -0.103 4.247 4.350 -0.001 0.000 0.191 121 E C 1.701 178.212 176.600 -0.147 0.000 0.985 121 E CA 1.675 58.011 56.400 -0.106 0.000 0.801 121 E CB -0.232 29.407 29.700 -0.101 0.000 0.750 121 E HN 0.431 nan 8.360 nan 0.000 0.452 122 A N 0.866 123.563 122.820 -0.204 0.000 1.902 122 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 122 A C 2.069 179.418 177.584 -0.392 0.000 1.181 122 A CA 1.791 53.600 52.037 -0.380 0.000 0.623 122 A CB -0.619 18.105 19.000 -0.460 0.000 0.818 122 A HN 0.375 nan 8.150 nan 0.000 0.443 123 E N -0.525 119.582 120.200 -0.155 0.000 2.150 123 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 123 E C 2.068 178.658 176.600 -0.016 0.000 0.985 123 E CA 1.197 57.604 56.400 0.011 0.000 0.814 123 E CB -0.141 29.606 29.700 0.079 0.000 0.752 123 E HN 0.694 nan 8.360 nan 0.000 0.466 124 K N 1.319 121.687 120.400 -0.052 0.000 2.057 124 K HA -0.119 4.201 4.320 -0.001 0.000 0.206 124 K C 2.167 178.742 176.600 -0.042 0.000 1.050 124 K CA 0.751 57.016 56.287 -0.038 0.000 0.935 124 K CB -0.004 32.469 32.500 -0.044 0.000 0.715 124 K HN 0.079 nan 8.250 nan 0.000 0.439 125 L N 0.599 121.775 121.223 -0.079 0.000 2.083 125 L HA -0.140 4.199 4.340 -0.001 0.000 0.209 125 L C 2.675 179.519 176.870 -0.043 0.000 1.083 125 L CA 1.207 56.006 54.840 -0.068 0.000 0.752 125 L CB -0.538 41.457 42.059 -0.106 0.000 0.899 125 L HN 0.289 nan 8.230 nan 0.000 0.433 126 A N -0.030 122.755 122.820 -0.057 0.000 1.898 126 A HA -0.229 4.091 4.320 -0.001 0.000 0.216 126 A C 2.191 179.814 177.584 0.064 0.000 1.181 126 A CA 1.717 53.774 52.037 0.032 0.000 0.620 126 A CB -0.392 18.679 19.000 0.119 0.000 0.819 126 A HN 0.383 nan 8.150 nan 0.000 0.442 127 E N 0.578 120.806 120.200 0.046 0.000 2.077 127 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 127 E C 1.805 178.413 176.600 0.014 0.000 0.989 127 E CA 1.812 58.234 56.400 0.036 0.000 0.800 127 E CB -0.308 29.406 29.700 0.023 0.000 0.746 127 E HN 0.710 nan 8.360 nan 0.000 0.452 128 E N -0.133 120.071 120.200 0.007 0.000 2.150 128 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 128 E C 1.634 178.245 176.600 0.018 0.000 0.985 128 E CA 1.162 57.563 56.400 0.002 0.000 0.814 128 E CB -0.136 29.565 29.700 0.001 0.000 0.752 128 E HN 0.360 nan 8.360 nan 0.000 0.466 129 D N 0.282 120.705 120.400 0.038 0.000 2.117 129 D HA -0.134 4.505 4.640 -0.001 0.000 0.198 129 D C 1.901 178.240 176.300 0.065 0.000 0.982 129 D CA 0.870 54.907 54.000 0.062 0.000 0.828 129 D CB 0.160 41.009 40.800 0.081 0.000 0.967 129 D HN -0.057 nan 8.370 nan 0.000 0.464 130 V N 1.455 121.403 119.914 0.057 0.000 2.295 130 V HA -0.250 3.870 4.120 -0.001 0.000 0.246 130 V C 2.441 178.515 176.094 -0.033 0.000 1.049 130 V CA 2.196 64.522 62.300 0.043 0.000 1.024 130 V CB -0.963 30.882 31.823 0.036 0.000 0.648 130 V HN 0.460 nan 8.190 nan 0.000 0.447 131 E N 0.661 120.833 120.200 -0.047 0.000 2.077 131 E HA -0.273 4.076 4.350 -0.001 0.000 0.193 131 E C 2.328 178.883 176.600 -0.076 0.000 0.989 131 E CA 1.370 57.717 56.400 -0.090 0.000 0.800 131 E CB -0.433 29.224 29.700 -0.073 0.000 0.746 131 E HN 0.488 nan 8.360 nan 0.000 0.452 132 R N 0.575 121.062 120.500 -0.021 0.000 2.091 132 R HA -0.090 4.250 4.340 -0.001 0.000 0.238 132 R C 2.157 178.484 176.300 0.044 0.000 1.136 132 R CA 1.713 57.821 56.100 0.013 0.000 0.959 132 R CB -0.241 30.092 30.300 0.054 0.000 0.856 132 R HN 0.268 nan 8.270 nan 0.000 0.437 133 N N 0.353 119.093 118.700 0.066 0.000 2.188 133 N HA -0.110 4.630 4.740 -0.001 0.000 0.184 133 N C 1.692 177.263 175.510 0.102 0.000 1.018 133 N CA 1.092 54.235 53.050 0.154 0.000 0.858 133 N CB -0.161 38.478 38.487 0.253 0.000 0.989 133 N HN 0.227 nan 8.380 nan 0.000 0.426 134 R N 0.927 121.310 120.500 -0.195 0.000 2.075 134 R HA -0.029 4.310 4.340 -0.001 0.000 0.232 134 R C 2.132 178.303 176.300 -0.214 0.000 1.126 134 R CA 0.975 56.777 56.100 -0.495 0.000 0.963 134 R CB -0.103 29.803 30.300 -0.656 0.000 0.858 134 R HN 0.235 nan 8.270 nan 0.000 0.435 135 K N 1.009 121.324 120.400 -0.143 0.000 2.025 135 K HA -0.124 4.195 4.320 -0.001 0.000 0.207 135 K C 2.178 178.778 176.600 0.000 0.000 1.049 135 K CA 1.306 57.513 56.287 -0.134 0.000 0.933 135 K CB -0.049 32.394 32.500 -0.095 0.000 0.714 135 K HN 0.054 nan 8.250 nan 0.000 0.438 136 M N 0.184 119.859 119.600 0.125 0.000 2.108 136 M HA -0.125 4.355 4.480 -0.001 0.000 0.261 136 M C 1.919 178.338 176.300 0.199 0.000 1.066 136 M CA 2.179 57.614 55.300 0.225 0.000 1.107 136 M CB -0.459 32.251 32.600 0.183 0.000 1.356 136 M HN 0.323 nan 8.290 nan 0.000 0.406 137 G N 0.200 109.115 108.800 0.191 0.000 2.446 137 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.217 137 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.217 137 G C 1.329 176.316 174.900 0.145 0.000 1.168 137 G CA 0.896 46.144 45.100 0.246 0.000 0.771 137 G HN 0.540 nan 8.290 nan 0.000 0.551 138 E N -0.031 120.189 120.200 0.034 0.000 2.077 138 E HA -0.135 4.215 4.350 -0.001 0.000 0.193 138 E C 2.190 178.766 176.600 -0.041 0.000 0.989 138 E CA 0.920 57.283 56.400 -0.061 0.000 0.800 138 E CB -0.308 29.260 29.700 -0.219 0.000 0.746 138 E HN 0.687 nan 8.360 nan 0.000 0.452 139 Y N 0.538 120.837 120.300 -0.002 0.000 2.145 139 Y HA -0.152 4.398 4.550 -0.000 0.000 0.286 139 Y C 2.679 178.556 175.900 -0.037 0.000 1.145 139 Y CA 0.920 59.010 58.100 -0.017 0.000 1.148 139 Y CB -0.397 38.051 38.460 -0.020 0.000 0.981 139 Y HN 0.123 nan 8.280 nan 0.000 0.507 140 G N -0.569 108.314 108.800 0.138 0.000 2.408 140 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.217 140 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.217 140 G C 1.838 176.729 174.900 -0.016 0.000 1.150 140 G CA 0.733 45.836 45.100 0.005 0.000 0.776 140 G HN 0.454 nan 8.290 nan 0.000 0.542 141 A N 0.874 123.714 122.820 0.034 0.000 2.032 141 A HA -0.058 4.261 4.320 -0.001 0.000 0.221 141 A C 2.134 179.728 177.584 0.016 0.000 1.165 141 A CA 1.844 53.898 52.037 0.028 0.000 0.645 141 A CB -0.258 18.772 19.000 0.051 0.000 0.807 141 A HN 0.282 nan 8.150 nan 0.000 0.453 142 E N -0.156 120.058 120.200 0.023 0.000 2.333 142 E HA -0.086 4.264 4.350 -0.001 0.000 0.198 142 E C 1.487 178.097 176.600 0.017 0.000 1.007 142 E CA 0.655 57.074 56.400 0.030 0.000 0.845 142 E CB -0.258 29.478 29.700 0.060 0.000 0.766 142 E HN 0.732 nan 8.360 nan 0.000 0.507 143 L N -0.048 121.154 121.223 -0.035 0.000 2.592 143 L HA 0.092 4.432 4.340 -0.001 0.000 0.227 143 L C 0.213 177.084 176.870 0.002 0.000 1.127 143 L CA -0.187 54.614 54.840 -0.066 0.000 0.884 143 L CB 0.209 42.054 42.059 -0.356 0.000 1.065 143 L HN -0.029 nan 8.230 nan 0.000 0.457 144 L N 0.014 121.244 121.223 0.011 0.000 2.334 144 L HA 0.450 4.789 4.340 -0.001 0.000 0.276 144 L C -0.294 176.599 176.870 0.038 0.000 1.014 144 L CA -0.254 54.607 54.840 0.036 0.000 0.815 144 L CB 1.683 43.756 42.059 0.024 0.000 1.268 144 L HN -0.085 nan 8.230 nan 0.000 0.428 145 E N 0.532 120.758 120.200 0.044 0.000 2.263 145 E HA 0.318 4.668 4.350 -0.001 0.000 0.264 145 E C -1.177 175.440 176.600 0.029 0.000 0.923 145 E CA -0.786 55.636 56.400 0.037 0.000 0.802 145 E CB 1.049 30.774 29.700 0.042 0.000 1.228 145 E HN 0.429 nan 8.360 nan 0.000 0.417 146 D N 0.308 120.722 120.400 0.023 0.000 2.493 146 D HA 0.258 4.898 4.640 -0.001 0.000 0.240 146 D C 1.002 177.313 176.300 0.018 0.000 1.142 146 D CA 2.007 56.018 54.000 0.017 0.000 0.872 146 D CB 0.329 41.138 40.800 0.015 0.000 1.173 146 D HN 0.553 nan 8.370 nan 0.000 0.467 147 G N 3.068 111.877 108.800 0.014 0.000 2.195 147 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.246 147 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.246 147 G C 0.151 175.061 174.900 0.017 0.000 0.984 147 G CA 0.095 45.203 45.100 0.013 0.000 0.633 147 G HN 0.643 nan 8.290 nan 0.000 0.525 148 D N 0.078 120.492 120.400 0.023 0.000 2.443 148 D HA 0.385 5.025 4.640 -0.001 0.000 0.239 148 D C 0.386 176.700 176.300 0.023 0.000 1.136 148 D CA 0.403 54.421 54.000 0.030 0.000 0.879 148 D CB 1.819 42.644 40.800 0.042 0.000 1.195 148 D HN 0.477 nan 8.370 nan 0.000 0.443 149 V N 3.586 123.516 119.914 0.025 0.000 2.384 149 V HA 0.349 4.469 4.120 -0.001 0.000 0.287 149 V C -0.764 175.346 176.094 0.027 0.000 1.020 149 V CA -0.487 61.824 62.300 0.019 0.000 0.850 149 V CB 1.502 33.334 31.823 0.014 0.000 0.987 149 V HN 0.224 nan 8.190 nan 0.000 0.436 150 V N 8.095 128.022 119.914 0.023 0.000 2.370 150 V HA 0.423 4.543 4.120 -0.001 0.000 0.283 150 V C -0.126 175.983 176.094 0.024 0.000 1.023 150 V CA -0.677 61.640 62.300 0.029 0.000 0.857 150 V CB 1.443 33.282 31.823 0.026 0.000 0.985 150 V HN 0.777 nan 8.190 nan 0.000 0.443 151 L N 5.344 126.586 121.223 0.031 0.000 2.292 151 L HA 0.720 5.060 4.340 -0.001 0.000 0.284 151 L C 0.120 177.017 176.870 0.045 0.000 1.065 151 L CA 0.988 55.854 54.840 0.043 0.000 0.806 151 L CB 1.387 43.480 42.059 0.056 0.000 1.175 151 L HN 0.793 nan 8.230 nan 0.000 0.431 152 T N 3.519 118.112 114.554 0.065 0.000 2.888 152 T HA 0.582 4.932 4.350 -0.001 0.000 0.288 152 T C -1.790 173.016 174.700 0.175 0.000 1.063 152 T CA -0.294 61.853 62.100 0.078 0.000 1.010 152 T CB 0.948 69.838 68.868 0.037 0.000 1.214 152 T HN 0.468 nan 8.240 nan 0.000 0.533 153 Y N 0.220 120.527 120.300 0.011 0.000 2.534 153 Y HA 0.524 5.073 4.550 -0.001 0.000 0.345 153 Y C 0.686 176.610 175.900 0.041 0.000 1.031 153 Y CA -0.122 58.000 58.100 0.036 0.000 1.022 153 Y CB 1.222 39.719 38.460 0.063 0.000 1.292 153 Y HN 1.163 nan 8.280 nan 0.000 0.459 154 C N 2.093 121.233 119.300 -0.267 0.000 0.168 154 C HA -0.307 4.153 4.460 -0.001 0.000 0.017 154 C C 0.003 174.972 174.990 -0.036 0.000 0.171 154 C CA 0.842 59.791 59.018 -0.115 0.000 0.499 154 C CB -1.447 26.331 27.740 0.064 0.000 3.212 154 C HN 1.032 nan 8.230 nan 0.000 1.118 155 N N 0.637 119.351 118.700 0.024 0.000 2.751 155 N HA 0.473 5.213 4.740 -0.001 0.000 0.238 155 N C -0.796 174.748 175.510 0.057 0.000 1.351 155 N CA 0.539 53.609 53.050 0.034 0.000 0.751 155 N CB 0.869 39.374 38.487 0.030 0.000 1.342 155 N HN 1.113 nan 8.380 nan 0.000 0.540 156 A N 1.683 124.538 122.820 0.058 0.000 3.215 156 A HA 0.591 4.910 4.320 -0.001 0.000 0.269 156 A C 0.605 178.219 177.584 0.050 0.000 1.517 156 A CA -0.259 51.818 52.037 0.066 0.000 1.221 156 A CB -0.129 18.912 19.000 0.069 0.000 1.160 156 A HN 0.575 nan 8.150 nan 0.000 0.620 157 G N -0.125 108.706 108.800 0.051 0.000 3.217 157 G HA2 0.419 4.379 3.960 -0.001 0.000 0.213 157 G HA3 0.419 4.379 3.960 -0.001 0.000 0.213 157 G C 0.787 175.726 174.900 0.064 0.000 1.294 157 G CA -0.197 44.923 45.100 0.033 0.000 0.987 157 G HN 0.519 nan 8.290 nan 0.000 0.584 158 R N -0.572 119.965 120.500 0.060 0.000 2.280 158 R HA 0.192 4.532 4.340 -0.001 0.000 0.207 158 R C 1.710 178.088 176.300 0.130 0.000 1.043 158 R CA 0.687 56.850 56.100 0.105 0.000 1.006 158 R CB -0.338 30.020 30.300 0.096 0.000 0.885 158 R HN 0.348 nan 8.270 nan 0.000 0.467 159 L N 0.536 121.833 121.223 0.124 0.000 2.209 159 L HA 0.124 4.463 4.340 -0.001 0.000 0.207 159 L C 2.475 179.405 176.870 0.100 0.000 1.094 159 L CA 0.868 55.777 54.840 0.115 0.000 0.790 159 L CB -0.237 41.882 42.059 0.100 0.000 0.932 159 L HN 0.324 nan 8.230 nan 0.000 0.447 160 A N -0.604 122.274 122.820 0.096 0.000 2.208 160 A HA 0.056 4.376 4.320 -0.001 0.000 0.209 160 A C 1.188 178.837 177.584 0.109 0.000 1.161 160 A CA 1.072 53.166 52.037 0.095 0.000 0.782 160 A CB -0.526 18.527 19.000 0.090 0.000 0.816 160 A HN 0.450 nan 8.150 nan 0.000 0.477 161 T N -5.841 108.786 114.554 0.122 0.000 2.724 161 T HA 0.457 4.807 4.350 -0.001 0.000 0.274 161 T C 0.892 175.683 174.700 0.152 0.000 0.984 161 T CA 0.152 62.333 62.100 0.135 0.000 1.024 161 T CB 0.937 69.892 68.868 0.145 0.000 1.320 161 T HN -0.083 nan 8.240 nan 0.000 0.555 162 V N 0.368 120.379 119.914 0.162 0.000 2.379 162 V HA 0.173 4.292 4.120 -0.001 0.000 0.245 162 V C 0.602 176.808 176.094 0.186 0.000 1.044 162 V CA 1.926 64.338 62.300 0.187 0.000 1.036 162 V CB -0.748 31.185 31.823 0.183 0.000 0.664 162 V HN 1.000 nan 8.190 nan 0.000 0.453 163 D N -4.981 115.533 120.400 0.190 0.000 2.694 163 D HA 0.158 4.798 4.640 -0.001 0.000 0.260 163 D C -0.124 176.371 176.300 0.325 0.000 1.250 163 D CA -0.213 53.920 54.000 0.221 0.000 0.763 163 D CB 0.744 41.666 40.800 0.203 0.000 1.311 163 D HN 0.038 nan 8.370 nan 0.000 0.420 164 W N 1.464 122.794 121.300 0.049 0.000 0.537 164 W HA -0.334 4.326 4.660 -0.001 0.000 0.215 164 W C 0.685 177.231 176.519 0.045 0.000 0.916 164 W CA 2.740 60.108 57.345 0.038 0.000 0.333 164 W CB -1.445 28.033 29.460 0.029 0.000 1.910 164 W HN 1.402 nan 8.180 nan 0.000 1.297 165 G N -1.027 107.903 108.800 0.217 0.000 2.661 165 G HA2 -0.015 3.945 3.960 -0.001 0.000 0.685 165 G HA3 -0.015 3.945 3.960 -0.001 0.000 0.685 165 G C 0.340 175.331 174.900 0.152 0.000 1.298 165 G CA 1.044 46.214 45.100 0.115 0.000 0.855 165 G HN 0.927 nan 8.290 nan 0.000 0.560 166 T N -2.024 112.597 114.554 0.111 0.000 3.401 166 T HA 0.540 4.890 4.350 -0.001 0.000 0.225 166 T C 2.699 177.447 174.700 0.080 0.000 0.961 166 T CA 2.310 64.481 62.100 0.119 0.000 1.429 166 T CB -0.709 68.224 68.868 0.108 0.000 1.213 166 T HN 2.090 nan 8.240 nan 0.000 0.440 167 A N 1.398 124.250 122.820 0.053 0.000 1.902 167 A HA 0.173 4.492 4.320 -0.001 0.000 0.217 167 A C 2.479 180.060 177.584 -0.004 0.000 1.181 167 A CA 1.437 53.490 52.037 0.027 0.000 0.623 167 A CB -1.183 17.829 19.000 0.020 0.000 0.818 167 A HN 0.576 nan 8.150 nan 0.000 0.443 168 L N -0.841 120.366 121.223 -0.027 0.000 2.395 168 L HA -0.010 4.330 4.340 -0.001 0.000 0.218 168 L C 2.604 179.357 176.870 -0.195 0.000 1.130 168 L CA 0.604 55.390 54.840 -0.090 0.000 0.826 168 L CB -0.603 41.406 42.059 -0.084 0.000 0.941 168 L HN 0.497 nan 8.230 nan 0.000 0.451 169 G N -0.254 108.458 108.800 -0.147 0.000 2.421 169 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.217 169 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.217 169 G C 1.575 176.449 174.900 -0.044 0.000 1.143 169 G CA 0.472 45.416 45.100 -0.260 0.000 0.784 169 G HN 0.164 nan 8.290 nan 0.000 0.541 170 V N 0.466 120.396 119.914 0.027 0.000 2.427 170 V HA -0.132 3.987 4.120 -0.001 0.000 0.248 170 V C 2.965 179.062 176.094 0.004 0.000 1.051 170 V CA 1.242 63.575 62.300 0.056 0.000 1.048 170 V CB -0.061 31.779 31.823 0.030 0.000 0.666 170 V HN 0.243 nan 8.190 nan 0.000 0.456 171 V N -0.089 119.792 119.914 -0.056 0.000 2.307 171 V HA -0.227 3.892 4.120 -0.001 0.000 0.245 171 V C 2.582 178.602 176.094 -0.123 0.000 1.045 171 V CA 1.973 64.229 62.300 -0.074 0.000 1.024 171 V CB -0.735 31.036 31.823 -0.087 0.000 0.651 171 V HN 0.465 nan 8.190 nan 0.000 0.449 172 R N -0.018 120.314 120.500 -0.280 0.000 2.105 172 R HA -0.137 4.202 4.340 -0.001 0.000 0.239 172 R C 2.535 178.784 176.300 -0.084 0.000 1.135 172 R CA 1.718 57.562 56.100 -0.426 0.000 0.967 172 R CB -0.511 29.059 30.300 -1.217 0.000 0.861 172 R HN 0.455 nan 8.270 nan 0.000 0.442 173 S N 0.679 116.476 115.700 0.161 0.000 2.382 173 S HA -0.110 4.360 4.470 -0.001 0.000 0.228 173 S C 2.042 176.731 174.600 0.148 0.000 1.027 173 S CA 1.183 59.588 58.200 0.341 0.000 0.991 173 S CB -0.070 63.334 63.200 0.340 0.000 0.823 173 S HN 0.475 nan 8.310 nan 0.000 0.469 174 A N 0.986 123.850 122.820 0.073 0.000 1.930 174 A HA 0.014 4.333 4.320 -0.001 0.000 0.217 174 A C 2.298 179.899 177.584 0.029 0.000 1.175 174 A CA 1.131 53.194 52.037 0.042 0.000 0.627 174 A CB -0.758 18.256 19.000 0.023 0.000 0.815 174 A HN 0.333 nan 8.150 nan 0.000 0.443 175 V N 0.114 120.034 119.914 0.010 0.000 2.343 175 V HA -0.274 3.846 4.120 -0.001 0.000 0.247 175 V C 2.495 178.604 176.094 0.025 0.000 1.051 175 V CA 2.307 64.606 62.300 -0.002 0.000 1.036 175 V CB -0.668 31.130 31.823 -0.041 0.000 0.654 175 V HN 0.792 nan 8.190 nan 0.000 0.451 176 E N -0.065 120.173 120.200 0.064 0.000 2.160 176 E HA -0.276 4.073 4.350 -0.001 0.000 0.195 176 E C 2.105 178.740 176.600 0.059 0.000 0.991 176 E CA 1.262 57.718 56.400 0.093 0.000 0.810 176 E CB -0.068 29.747 29.700 0.191 0.000 0.742 176 E HN 0.688 nan 8.360 nan 0.000 0.466 177 Q N -1.103 118.727 119.800 0.051 0.000 2.482 177 Q HA 0.049 4.389 4.340 -0.001 0.000 0.209 177 Q C 0.991 177.004 176.000 0.021 0.000 0.961 177 Q CA 0.474 56.296 55.803 0.031 0.000 0.945 177 Q CB 0.562 29.317 28.738 0.029 0.000 1.012 177 Q HN 0.486 nan 8.270 nan 0.000 0.515 178 G N 1.334 110.146 108.800 0.020 0.000 2.141 178 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.242 178 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.242 178 G C -0.202 174.703 174.900 0.009 0.000 0.982 178 G CA -0.230 44.877 45.100 0.012 0.000 0.662 178 G HN 0.206 nan 8.290 nan 0.000 0.527 179 K N 0.797 121.203 120.400 0.012 0.000 2.249 179 K HA 0.439 4.758 4.320 -0.001 0.000 0.280 179 K C 0.424 177.027 176.600 0.004 0.000 1.033 179 K CA -0.242 56.051 56.287 0.010 0.000 0.946 179 K CB 0.873 33.382 32.500 0.015 0.000 1.005 179 K HN 0.465 nan 8.250 nan 0.000 0.469 180 E N 4.179 124.381 120.200 0.003 0.000 2.180 180 E HA 0.140 4.489 4.350 -0.001 0.000 0.283 180 E C -0.721 175.878 176.600 -0.001 0.000 1.061 180 E CA -0.221 56.178 56.400 -0.002 0.000 0.861 180 E CB 0.463 30.162 29.700 -0.001 0.000 1.056 180 E HN 0.260 nan 8.360 nan 0.000 0.407 181 I N 4.219 124.784 120.570 -0.008 0.000 2.545 181 I HA 0.442 4.612 4.170 -0.001 0.000 0.292 181 I C 0.106 176.214 176.117 -0.015 0.000 1.040 181 I CA -0.761 60.534 61.300 -0.007 0.000 1.068 181 I CB 1.638 39.632 38.000 -0.011 0.000 1.251 181 I HN 0.674 nan 8.210 nan 0.000 0.424 182 R N 3.515 124.009 120.500 -0.009 0.000 2.803 182 R HA 0.839 5.178 4.340 -0.001 0.000 0.276 182 R C -1.166 175.128 176.300 -0.010 0.000 0.978 182 R CA -0.888 55.203 56.100 -0.014 0.000 0.939 182 R CB 2.944 33.239 30.300 -0.009 0.000 1.179 182 R HN 0.321 nan 8.270 nan 0.000 0.472 183 V N 3.357 123.262 119.914 -0.015 0.000 2.680 183 V HA 0.488 4.608 4.120 -0.001 0.000 0.309 183 V C -0.240 175.852 176.094 -0.003 0.000 1.052 183 V CA -0.734 61.560 62.300 -0.009 0.000 0.908 183 V CB 2.137 33.948 31.823 -0.019 0.000 1.001 183 V HN 0.587 nan 8.190 nan 0.000 0.431 184 I N 3.501 124.076 120.570 0.008 0.000 2.362 184 I HA 0.684 4.853 4.170 -0.001 0.000 0.289 184 I C 0.185 176.315 176.117 0.021 0.000 0.994 184 I CA -0.448 60.859 61.300 0.012 0.000 1.158 184 I CB 1.719 39.730 38.000 0.018 0.000 1.315 184 I HN 0.704 nan 8.210 nan 0.000 0.451 185 A N 5.960 128.787 122.820 0.011 0.000 2.303 185 A HA 0.532 4.851 4.320 -0.001 0.000 0.320 185 A C -0.526 177.055 177.584 -0.005 0.000 1.192 185 A CA -0.394 51.645 52.037 0.004 0.000 0.821 185 A CB 0.755 19.749 19.000 -0.011 0.000 1.188 185 A HN 0.780 nan 8.150 nan 0.000 0.492 186 C N 2.349 121.643 119.300 -0.011 0.000 2.593 186 C HA 0.205 4.664 4.460 -0.001 0.000 0.409 186 C C 2.119 177.011 174.990 -0.163 0.000 1.304 186 C CA 0.219 59.209 59.018 -0.047 0.000 2.007 186 C CB -0.112 27.646 27.740 0.030 0.000 2.614 186 C HN 1.079 nan 8.230 nan 0.000 0.585 187 E N 1.208 121.347 120.200 -0.102 0.000 2.160 187 E HA -0.167 4.182 4.350 -0.001 0.000 0.195 187 E C 0.222 176.718 176.600 -0.173 0.000 0.991 187 E CA 1.489 57.828 56.400 -0.101 0.000 0.810 187 E CB -0.264 29.406 29.700 -0.049 0.000 0.742 187 E HN 0.769 nan 8.360 nan 0.000 0.466 188 T N 1.665 116.052 114.554 -0.279 0.000 3.245 188 T HA -0.117 4.232 4.350 -0.001 0.000 0.434 188 T C -0.336 174.280 174.700 -0.140 0.000 0.770 188 T CA 0.411 62.289 62.100 -0.369 0.000 2.278 188 T CB -0.821 67.760 68.868 -0.478 0.000 1.692 188 T HN 0.264 nan 8.240 nan 0.000 0.677 189 R N 2.389 122.856 120.500 -0.054 0.000 2.679 189 R HA 0.254 4.594 4.340 -0.001 0.000 0.269 189 R C -1.126 175.166 176.300 -0.013 0.000 1.076 189 R CA -1.779 54.310 56.100 -0.020 0.000 1.160 189 R CB 0.067 30.372 30.300 0.007 0.000 1.054 189 R HN 0.308 nan 8.270 nan 0.000 0.507 190 P HA 0.067 nan 4.420 nan 0.000 0.261 190 P C 0.607 177.894 177.300 -0.023 0.000 1.268 190 P CA 0.226 63.314 63.100 -0.019 0.000 0.833 190 P CB 0.551 32.240 31.700 -0.019 0.000 1.231 191 L N -0.160 121.042 121.223 -0.035 0.000 2.585 191 L HA 0.251 4.591 4.340 -0.001 0.000 0.226 191 L C -0.010 176.839 176.870 -0.036 0.000 1.113 191 L CA 0.326 55.146 54.840 -0.033 0.000 0.876 191 L CB -1.448 40.587 42.059 -0.040 0.000 1.072 191 L HN -0.104 nan 8.230 nan 0.000 0.468 192 N N -0.531 118.141 118.700 -0.047 0.000 2.740 192 N HA -0.272 4.468 4.740 -0.001 0.000 0.248 192 N C 0.945 176.424 175.510 -0.053 0.000 1.062 192 N CA 0.716 53.734 53.050 -0.053 0.000 0.704 192 N CB -1.065 37.404 38.487 -0.031 0.000 0.968 192 N HN 0.351 nan 8.380 nan 0.000 0.547 193 Q N -0.946 118.815 119.800 -0.065 0.000 2.170 193 Q HA 0.034 4.374 4.340 -0.001 0.000 0.203 193 Q C 2.262 178.233 176.000 -0.048 0.000 0.976 193 Q CA 1.608 57.383 55.803 -0.047 0.000 0.858 193 Q CB -0.141 28.573 28.738 -0.040 0.000 0.907 193 Q HN 0.640 nan 8.270 nan 0.000 0.433 194 G N 0.071 108.813 108.800 -0.096 0.000 2.402 194 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.216 194 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.216 194 G C 1.582 176.460 174.900 -0.037 0.000 1.162 194 G CA 1.065 46.110 45.100 -0.091 0.000 0.777 194 G HN 0.500 nan 8.290 nan 0.000 0.539 195 S N 0.173 115.854 115.700 -0.033 0.000 2.406 195 S HA 0.089 4.559 4.470 -0.001 0.000 0.224 195 S C 2.233 176.851 174.600 0.030 0.000 1.030 195 S CA 0.521 58.721 58.200 -0.001 0.000 0.958 195 S CB -0.188 63.008 63.200 -0.007 0.000 0.811 195 S HN 0.356 nan 8.310 nan 0.000 0.489 196 R N 0.798 121.309 120.500 0.018 0.000 2.062 196 R HA 0.211 4.551 4.340 -0.001 0.000 0.229 196 R C 2.184 178.523 176.300 0.065 0.000 1.128 196 R CA 1.425 57.541 56.100 0.028 0.000 0.960 196 R CB -0.432 29.862 30.300 -0.010 0.000 0.855 196 R HN 0.431 nan 8.270 nan 0.000 0.432 197 L N -1.320 119.939 121.223 0.060 0.000 2.347 197 L HA 0.097 4.437 4.340 -0.001 0.000 0.196 197 L C 2.277 179.242 176.870 0.158 0.000 1.072 197 L CA 0.603 55.505 54.840 0.103 0.000 0.817 197 L CB -0.594 41.493 42.059 0.046 0.000 1.029 197 L HN 0.034 nan 8.230 nan 0.000 0.478 198 T N -0.270 114.333 114.554 0.082 0.000 2.708 198 T HA -0.182 4.168 4.350 -0.001 0.000 0.266 198 T C 2.028 176.764 174.700 0.060 0.000 1.037 198 T CA 1.594 63.730 62.100 0.060 0.000 1.146 198 T CB -0.326 68.550 68.868 0.014 0.000 0.865 198 T HN 0.321 nan 8.240 nan 0.000 0.435 199 C N -0.103 119.234 119.300 0.063 0.000 2.425 199 C HA -0.041 4.418 4.460 -0.001 0.000 0.277 199 C C 2.363 177.384 174.990 0.052 0.000 1.280 199 C CA -0.329 58.714 59.018 0.041 0.000 1.744 199 C CB -1.290 26.473 27.740 0.039 0.000 1.989 199 C HN 0.765 nan 8.230 nan 0.000 0.491 200 W N 2.314 123.600 121.300 -0.023 0.000 2.353 200 W HA -0.170 4.490 4.660 0.000 0.000 0.319 200 W C 2.517 179.023 176.519 -0.022 0.000 1.207 200 W CA 2.095 59.429 57.345 -0.018 0.000 1.291 200 W CB -0.413 29.040 29.460 -0.013 0.000 1.159 200 W HN 0.519 nan 8.180 nan 0.000 0.478 201 E N -0.228 120.074 120.200 0.171 0.000 2.204 201 E HA -0.227 4.122 4.350 -0.001 0.000 0.195 201 E C 2.027 178.508 176.600 -0.198 0.000 0.990 201 E CA 1.656 58.028 56.400 -0.047 0.000 0.821 201 E CB -0.872 28.937 29.700 0.182 0.000 0.750 201 E HN 0.401 nan 8.360 nan 0.000 0.477 202 L N -0.004 121.136 121.223 -0.138 0.000 2.095 202 L HA -0.012 4.328 4.340 -0.001 0.000 0.204 202 L C 2.755 179.509 176.870 -0.193 0.000 1.080 202 L CA 0.949 55.701 54.840 -0.147 0.000 0.759 202 L CB -0.265 41.738 42.059 -0.092 0.000 0.914 202 L HN 0.178 nan 8.230 nan 0.000 0.439 203 M N -0.549 118.919 119.600 -0.220 0.000 2.229 203 M HA -0.206 4.274 4.480 -0.001 0.000 0.264 203 M C 2.129 178.239 176.300 -0.316 0.000 1.063 203 M CA 1.410 56.573 55.300 -0.229 0.000 1.114 203 M CB -0.225 32.253 32.600 -0.203 0.000 1.387 203 M HN 0.111 nan 8.290 nan 0.000 0.420 204 E N 0.948 120.839 120.200 -0.515 0.000 2.110 204 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 204 E C 0.798 177.201 176.600 -0.329 0.000 0.988 204 E CA 1.315 57.373 56.400 -0.571 0.000 0.804 204 E CB 0.032 29.087 29.700 -1.075 0.000 0.745 204 E HN 0.371 nan 8.360 nan 0.000 0.458 205 D N -1.203 119.034 120.400 -0.273 0.000 2.328 205 D HA 0.180 4.820 4.640 -0.001 0.000 0.221 205 D C 0.663 176.877 176.300 -0.143 0.000 1.072 205 D CA 0.772 54.662 54.000 -0.183 0.000 0.850 205 D CB 0.404 41.097 40.800 -0.178 0.000 0.922 205 D HN 0.289 nan 8.370 nan 0.000 0.516 206 G N 1.173 109.885 108.800 -0.145 0.000 2.176 206 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.252 206 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.252 206 G C 0.188 175.032 174.900 -0.094 0.000 1.024 206 G CA -0.240 44.796 45.100 -0.107 0.000 0.755 206 G HN 0.381 nan 8.290 nan 0.000 0.507 207 I N 0.970 121.476 120.570 -0.107 0.000 2.336 207 I HA 0.229 4.398 4.170 -0.001 0.000 0.292 207 I C -0.199 175.873 176.117 -0.074 0.000 0.991 207 I CA -0.977 60.270 61.300 -0.089 0.000 1.227 207 I CB 0.992 38.930 38.000 -0.104 0.000 1.366 207 I HN -0.081 nan 8.210 nan 0.000 0.466 208 D N 5.425 125.792 120.400 -0.055 0.000 2.493 208 D HA 0.172 4.812 4.640 -0.001 0.000 0.240 208 D C -0.396 175.881 176.300 -0.040 0.000 1.142 208 D CA 0.514 54.488 54.000 -0.044 0.000 0.872 208 D CB 1.447 42.229 40.800 -0.031 0.000 1.173 208 D HN 0.136 nan 8.370 nan 0.000 0.467 209 V N 2.235 122.128 119.914 -0.036 0.000 2.851 209 V HA 0.451 4.571 4.120 -0.001 0.000 0.307 209 V C -0.977 175.106 176.094 -0.019 0.000 1.129 209 V CA -0.339 61.945 62.300 -0.028 0.000 0.932 209 V CB 2.502 34.305 31.823 -0.033 0.000 1.024 209 V HN 0.569 nan 8.190 nan 0.000 0.426 210 T N 7.418 121.965 114.554 -0.011 0.000 2.824 210 T HA 0.495 4.845 4.350 -0.001 0.000 0.282 210 T C -0.681 174.017 174.700 -0.002 0.000 0.993 210 T CA -0.326 61.770 62.100 -0.006 0.000 0.967 210 T CB 1.439 70.305 68.868 -0.004 0.000 0.960 210 T HN 0.632 nan 8.240 nan 0.000 0.441 211 L N 5.651 126.873 121.223 -0.002 0.000 2.292 211 L HA 0.710 5.049 4.340 -0.001 0.000 0.284 211 L C -0.589 176.282 176.870 0.003 0.000 1.065 211 L CA -0.640 54.200 54.840 -0.001 0.000 0.806 211 L CB 0.483 42.542 42.059 -0.000 0.000 1.175 211 L HN 0.710 nan 8.230 nan 0.000 0.431 212 I N 0.170 120.743 120.570 0.005 0.000 3.074 212 I HA 0.460 4.630 4.170 -0.001 0.000 0.310 212 I C -0.224 175.902 176.117 0.014 0.000 1.153 212 I CA -0.693 60.614 61.300 0.012 0.000 0.993 212 I CB 2.211 40.223 38.000 0.021 0.000 1.237 212 I HN 0.357 nan 8.210 nan 0.000 0.443 213 T N 0.565 115.131 114.554 0.020 0.000 2.828 213 T HA 0.118 4.468 4.350 -0.001 0.000 0.290 213 T C 0.737 175.470 174.700 0.055 0.000 1.019 213 T CA 0.000 62.115 62.100 0.025 0.000 1.031 213 T CB 0.576 69.458 68.868 0.023 0.000 1.001 213 T HN 0.740 nan 8.240 nan 0.000 0.531 214 D N 1.231 121.679 120.400 0.081 0.000 2.144 214 D HA -0.105 4.534 4.640 -0.001 0.000 0.199 214 D C 2.270 178.645 176.300 0.125 0.000 0.984 214 D CA 1.628 55.734 54.000 0.176 0.000 0.834 214 D CB -0.469 40.480 40.800 0.249 0.000 0.955 214 D HN 0.647 nan 8.370 nan 0.000 0.465 215 S N 0.130 115.875 115.700 0.076 0.000 2.474 215 S HA -0.098 4.371 4.470 -0.001 0.000 0.235 215 S C 1.878 176.498 174.600 0.034 0.000 0.997 215 S CA 0.460 58.689 58.200 0.047 0.000 0.949 215 S CB -0.368 62.852 63.200 0.034 0.000 0.766 215 S HN 0.162 nan 8.310 nan 0.000 0.517 216 M N 1.128 120.751 119.600 0.038 0.000 2.659 216 M HA 0.122 4.602 4.480 -0.001 0.000 0.243 216 M C 1.494 177.806 176.300 0.020 0.000 1.111 216 M CA 0.150 55.464 55.300 0.023 0.000 1.070 216 M CB -0.207 32.405 32.600 0.021 0.000 1.525 216 M HN 0.201 nan 8.290 nan 0.000 0.517 217 V N -0.009 119.926 119.914 0.035 0.000 2.469 217 V HA -0.217 3.902 4.120 -0.001 0.000 0.251 217 V C 2.430 178.515 176.094 -0.014 0.000 1.064 217 V CA 2.160 64.476 62.300 0.025 0.000 1.066 217 V CB -1.486 30.360 31.823 0.040 0.000 0.667 217 V HN 0.642 nan 8.190 nan 0.000 0.461 218 G N -0.407 108.386 108.800 -0.012 0.000 2.433 218 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.216 218 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.216 218 G C 1.660 176.525 174.900 -0.058 0.000 1.186 218 G CA 0.983 46.069 45.100 -0.024 0.000 0.779 218 G HN 0.481 nan 8.290 nan 0.000 0.543 219 I N 1.499 122.049 120.570 -0.032 0.000 2.286 219 I HA -0.170 4.000 4.170 -0.001 0.000 0.248 219 I C 2.844 178.927 176.117 -0.057 0.000 1.115 219 I CA 1.373 62.652 61.300 -0.035 0.000 1.392 219 I CB 0.040 38.032 38.000 -0.013 0.000 1.065 219 I HN 0.154 nan 8.210 nan 0.000 0.418 220 V N -1.440 118.442 119.914 -0.052 0.000 2.427 220 V HA -0.255 3.865 4.120 -0.001 0.000 0.248 220 V C 2.255 178.291 176.094 -0.097 0.000 1.051 220 V CA 1.715 63.985 62.300 -0.051 0.000 1.048 220 V CB -0.853 30.956 31.823 -0.023 0.000 0.666 220 V HN 0.370 nan 8.190 nan 0.000 0.456 221 M N -0.259 119.236 119.600 -0.176 0.000 2.288 221 M HA -0.096 4.384 4.480 -0.001 0.000 0.266 221 M C 2.492 178.527 176.300 -0.441 0.000 1.072 221 M CA 1.922 57.032 55.300 -0.317 0.000 1.132 221 M CB -0.393 31.940 32.600 -0.445 0.000 1.386 221 M HN 0.444 nan 8.290 nan 0.000 0.432 222 Q N 1.190 120.760 119.800 -0.383 0.000 2.124 222 Q HA -0.171 4.169 4.340 -0.001 0.000 0.202 222 Q C 1.286 177.251 176.000 -0.058 0.000 0.977 222 Q CA 1.445 57.147 55.803 -0.168 0.000 0.850 222 Q CB 0.156 28.867 28.738 -0.044 0.000 0.901 222 Q HN 0.421 nan 8.270 nan 0.000 0.429 223 K N -1.065 119.298 120.400 -0.062 0.000 2.444 223 K HA 0.090 4.410 4.320 -0.001 0.000 0.193 223 K C 0.626 177.214 176.600 -0.020 0.000 1.024 223 K CA 0.452 56.724 56.287 -0.025 0.000 1.077 223 K CB 0.452 32.941 32.500 -0.019 0.000 0.833 223 K HN 0.420 nan 8.250 nan 0.000 0.517 224 G N 1.788 110.567 108.800 -0.036 0.000 2.176 224 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.252 224 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.252 224 G C 0.580 175.474 174.900 -0.010 0.000 1.024 224 G CA 0.358 45.450 45.100 -0.014 0.000 0.755 224 G HN 0.276 nan 8.290 nan 0.000 0.507 225 M N -0.828 118.761 119.600 -0.019 0.000 2.595 225 M HA 0.204 4.684 4.480 -0.001 0.000 0.248 225 M C 0.580 176.879 176.300 -0.001 0.000 1.119 225 M CA 0.780 56.075 55.300 -0.008 0.000 1.079 225 M CB 0.566 33.160 32.600 -0.011 0.000 1.472 225 M HN 0.068 nan 8.290 nan 0.000 0.501 226 V N 0.684 120.596 119.914 -0.003 0.000 2.448 226 V HA 0.153 4.272 4.120 -0.001 0.000 0.295 226 V C 0.066 176.174 176.094 0.024 0.000 1.025 226 V CA -0.571 61.736 62.300 0.011 0.000 0.859 226 V CB 1.804 33.632 31.823 0.010 0.000 0.988 226 V HN 0.162 nan 8.190 nan 0.000 0.431 227 D N 2.582 123.003 120.400 0.035 0.000 2.277 227 D HA 0.141 4.780 4.640 -0.001 0.000 0.209 227 D C 0.348 176.687 176.300 0.064 0.000 0.970 227 D CA 0.801 54.830 54.000 0.049 0.000 0.874 227 D CB 0.729 41.560 40.800 0.053 0.000 0.982 227 D HN 0.533 nan 8.370 nan 0.000 0.504 228 K N 0.143 120.582 120.400 0.065 0.000 2.575 228 K HA 0.489 4.808 4.320 -0.001 0.000 0.279 228 K C -1.231 175.396 176.600 0.044 0.000 0.969 228 K CA -0.697 55.632 56.287 0.071 0.000 0.868 228 K CB 2.742 35.345 32.500 0.172 0.000 1.457 228 K HN -0.278 nan 8.250 nan 0.000 0.426 229 V N 2.210 122.118 119.914 -0.011 0.000 2.555 229 V HA 0.556 4.676 4.120 -0.001 0.000 0.302 229 V C -0.466 175.527 176.094 -0.169 0.000 1.038 229 V CA -0.761 61.491 62.300 -0.080 0.000 0.887 229 V CB 1.485 33.257 31.823 -0.084 0.000 0.991 229 V HN 0.591 nan 8.190 nan 0.000 0.434 230 I N 5.475 125.967 120.570 -0.129 0.000 2.512 230 I HA 0.625 4.795 4.170 -0.001 0.000 0.287 230 I C -0.513 175.525 176.117 -0.132 0.000 1.069 230 I CA -0.780 60.457 61.300 -0.104 0.000 1.056 230 I CB 2.028 40.043 38.000 0.025 0.000 1.229 230 I HN 0.516 nan 8.210 nan 0.000 0.429 231 V N 2.176 121.970 119.914 -0.200 0.000 3.126 231 V HA 0.977 5.097 4.120 -0.001 0.000 0.314 231 V C 0.197 176.284 176.094 -0.013 0.000 1.138 231 V CA -0.458 61.796 62.300 -0.077 0.000 1.034 231 V CB 1.488 33.267 31.823 -0.073 0.000 1.075 231 V HN 0.711 nan 8.190 nan 0.000 0.442 232 G N -0.447 108.383 108.800 0.051 0.000 2.606 232 G HA2 0.880 4.840 3.960 -0.001 0.000 0.262 232 G HA3 0.880 4.840 3.960 -0.001 0.000 0.262 232 G C -0.488 174.454 174.900 0.071 0.000 1.394 232 G CA -0.388 44.750 45.100 0.063 0.000 1.044 232 G HN 1.812 nan 8.290 nan 0.000 0.553 233 A N -1.544 121.314 122.820 0.065 0.000 2.549 233 A HA 0.630 4.950 4.320 -0.001 0.000 0.297 233 A C -0.160 177.450 177.584 0.044 0.000 1.061 233 A CA -0.435 51.630 52.037 0.047 0.000 0.690 233 A CB 1.515 20.497 19.000 -0.029 0.000 1.287 233 A HN 0.417 nan 8.150 nan 0.000 0.402 234 D N 0.091 120.508 120.400 0.027 0.000 2.338 234 D HA 0.123 4.762 4.640 -0.001 0.000 0.208 234 D C 0.270 176.513 176.300 -0.095 0.000 0.997 234 D CA 0.834 54.811 54.000 -0.038 0.000 0.880 234 D CB 0.532 41.230 40.800 -0.171 0.000 0.980 234 D HN 0.461 nan 8.370 nan 0.000 0.509 235 R N 0.389 120.844 120.500 -0.074 0.000 2.633 235 R HA 0.335 4.674 4.340 -0.001 0.000 0.256 235 R C -1.932 174.363 176.300 -0.007 0.000 1.131 235 R CA -0.364 55.695 56.100 -0.068 0.000 0.994 235 R CB 1.165 31.374 30.300 -0.152 0.000 1.261 235 R HN -0.121 nan 8.270 nan 0.000 0.446 236 I N 5.219 125.735 120.570 -0.090 0.000 2.382 236 I HA 0.323 4.492 4.170 -0.001 0.000 0.286 236 I C 0.640 176.827 176.117 0.117 0.000 1.002 236 I CA -0.928 60.309 61.300 -0.105 0.000 1.135 236 I CB 1.792 39.430 38.000 -0.603 0.000 1.288 236 I HN 0.353 nan 8.210 nan 0.000 0.448 237 V N 3.167 123.167 119.914 0.144 0.000 3.267 237 V HA 0.514 4.634 4.120 -0.001 0.000 0.317 237 V C 1.239 177.216 176.094 -0.195 0.000 1.131 237 V CA -0.751 61.579 62.300 0.049 0.000 1.031 237 V CB 1.421 33.276 31.823 0.053 0.000 1.159 237 V HN 0.706 nan 8.190 nan 0.000 0.454 238 R N 0.646 120.763 120.500 -0.638 0.000 2.200 238 R HA -0.070 4.270 4.340 -0.001 0.000 0.234 238 R C 0.744 176.827 176.300 -0.363 0.000 1.127 238 R CA 1.750 57.224 56.100 -1.043 0.000 0.989 238 R CB -0.229 29.477 30.300 -0.990 0.000 0.869 238 R HN 0.996 nan 8.270 nan 0.000 0.459 239 D N -1.803 118.492 120.400 -0.174 0.000 2.503 239 D HA 0.263 4.903 4.640 -0.001 0.000 0.218 239 D C -0.175 176.092 176.300 -0.054 0.000 1.183 239 D CA -0.171 53.792 54.000 -0.062 0.000 0.827 239 D CB 0.716 41.479 40.800 -0.062 0.000 1.034 239 D HN 0.099 nan 8.370 nan 0.000 0.510 240 A N -0.528 122.256 122.820 -0.059 0.000 2.597 240 A HA 0.561 4.881 4.320 -0.001 0.000 0.292 240 A C -1.801 175.710 177.584 -0.121 0.000 1.057 240 A CA -0.753 51.201 52.037 -0.138 0.000 0.674 240 A CB 1.388 20.197 19.000 -0.318 0.000 1.278 240 A HN 0.003 nan 8.150 nan 0.000 0.416 241 V N 1.445 121.254 119.914 -0.175 0.000 2.347 241 V HA 0.476 4.595 4.120 -0.001 0.000 0.280 241 V C -1.041 174.946 176.094 -0.179 0.000 1.021 241 V CA -0.116 62.124 62.300 -0.101 0.000 0.847 241 V CB 0.606 32.413 31.823 -0.027 0.000 0.990 241 V HN 0.623 nan 8.190 nan 0.000 0.444 242 F N 4.484 124.392 119.950 -0.070 0.000 2.411 242 F HA 0.554 5.081 4.527 -0.001 0.000 0.350 242 F C 0.496 176.276 175.800 -0.034 0.000 1.114 242 F CA 0.126 58.082 58.000 -0.073 0.000 1.135 242 F CB 1.215 40.088 39.000 -0.212 0.000 1.120 242 F HN 0.545 nan 8.300 nan 0.000 0.495 243 N N 0.983 119.836 118.700 0.255 0.000 2.853 243 N HA 0.276 5.015 4.740 -0.001 0.000 0.258 243 N C -1.469 174.353 175.510 0.520 0.000 1.444 243 N CA -0.964 52.284 53.050 0.330 0.000 0.837 243 N CB 1.099 39.724 38.487 0.229 0.000 1.489 243 N HN 0.261 nan 8.380 nan 0.000 0.529 244 K N 1.102 121.780 120.400 0.463 0.000 2.543 244 K HA 0.043 4.363 4.320 -0.001 0.000 0.279 244 K C -0.529 176.239 176.600 0.280 0.000 1.001 244 K CA 0.148 56.625 56.287 0.318 0.000 1.088 244 K CB -0.634 32.022 32.500 0.259 0.000 0.863 244 K HN 0.427 nan 8.250 nan 0.000 0.488 245 I N 3.017 123.679 120.570 0.154 0.000 2.919 245 I HA 0.091 4.261 4.170 -0.001 0.000 0.303 245 I C 1.626 177.868 176.117 0.208 0.000 1.221 245 I CA 1.217 62.604 61.300 0.146 0.000 1.444 245 I CB -0.308 37.723 38.000 0.052 0.000 1.331 245 I HN 0.784 nan 8.210 nan 0.000 0.572 246 G N 2.542 111.406 108.800 0.106 0.000 2.307 246 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.210 246 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.210 246 G C 0.945 175.606 174.900 -0.398 0.000 1.005 246 G CA 0.204 45.280 45.100 -0.040 0.000 0.634 246 G HN 0.632 nan 8.290 nan 0.000 0.496 247 T N 0.194 114.577 114.554 -0.285 0.000 2.684 247 T HA -0.178 4.171 4.350 -0.001 0.000 0.267 247 T C 1.784 176.427 174.700 -0.095 0.000 1.036 247 T CA 2.010 63.977 62.100 -0.222 0.000 1.148 247 T CB -0.355 68.563 68.868 0.084 0.000 0.863 247 T HN 0.591 nan 8.240 nan 0.000 0.436 248 Y N 1.846 122.068 120.300 -0.130 0.000 2.165 248 Y HA -0.237 4.313 4.550 -0.000 0.000 0.286 248 Y C 2.574 178.371 175.900 -0.172 0.000 1.155 248 Y CA 1.724 59.728 58.100 -0.160 0.000 1.164 248 Y CB -0.644 37.743 38.460 -0.121 0.000 0.978 248 Y HN 0.117 nan 8.280 nan 0.000 0.513 249 T N 0.083 114.408 114.554 -0.381 0.000 2.684 249 T HA -0.224 4.126 4.350 -0.001 0.000 0.267 249 T C 1.942 176.427 174.700 -0.358 0.000 1.036 249 T CA 1.944 63.797 62.100 -0.411 0.000 1.148 249 T CB -0.806 67.953 68.868 -0.182 0.000 0.863 249 T HN 0.254 nan 8.240 nan 0.000 0.436 250 V N 2.233 121.974 119.914 -0.288 0.000 2.332 250 V HA -0.201 3.919 4.120 -0.001 0.000 0.248 250 V C 2.834 178.821 176.094 -0.178 0.000 1.055 250 V CA 2.062 64.268 62.300 -0.157 0.000 1.038 250 V CB -1.080 30.688 31.823 -0.092 0.000 0.651 250 V HN 0.701 nan 8.190 nan 0.000 0.450 251 S N -0.349 115.098 115.700 -0.422 0.000 2.399 251 S HA -0.145 4.325 4.470 -0.001 0.000 0.231 251 S C 1.901 176.197 174.600 -0.506 0.000 1.022 251 S CA 1.671 59.373 58.200 -0.831 0.000 0.983 251 S CB -0.380 62.139 63.200 -1.135 0.000 0.803 251 S HN 0.329 nan 8.310 nan 0.000 0.480 252 V N 1.435 121.054 119.914 -0.491 0.000 2.379 252 V HA -0.074 4.046 4.120 -0.001 0.000 0.245 252 V C 2.686 178.691 176.094 -0.149 0.000 1.044 252 V CA 1.505 63.593 62.300 -0.354 0.000 1.036 252 V CB -0.615 30.926 31.823 -0.470 0.000 0.664 252 V HN 0.473 nan 8.190 nan 0.000 0.453 253 V N 0.437 120.286 119.914 -0.107 0.000 2.358 253 V HA -0.227 3.893 4.120 -0.001 0.000 0.246 253 V C 2.720 178.913 176.094 0.166 0.000 1.047 253 V CA 1.956 64.295 62.300 0.064 0.000 1.035 253 V CB -1.163 30.683 31.823 0.039 0.000 0.658 253 V HN 0.542 nan 8.190 nan 0.000 0.452 254 A N 0.376 123.234 122.820 0.063 0.000 1.902 254 A HA -0.272 4.048 4.320 -0.001 0.000 0.217 254 A C 2.231 179.853 177.584 0.063 0.000 1.181 254 A CA 2.357 54.453 52.037 0.099 0.000 0.623 254 A CB -0.532 18.549 19.000 0.136 0.000 0.818 254 A HN 0.466 nan 8.150 nan 0.000 0.443 255 K N -0.128 120.259 120.400 -0.021 0.000 2.032 255 K HA -0.228 4.092 4.320 -0.001 0.000 0.209 255 K C 1.849 178.435 176.600 -0.024 0.000 1.048 255 K CA 2.332 58.598 56.287 -0.035 0.000 0.927 255 K CB -0.802 31.652 32.500 -0.077 0.000 0.712 255 K HN 0.627 nan 8.250 nan 0.000 0.441 256 H N -0.991 118.028 119.070 -0.084 0.000 2.421 256 H HA -0.052 4.504 4.556 -0.001 0.000 0.298 256 H C 0.856 176.021 175.328 -0.273 0.000 1.087 256 H CA 2.153 58.101 56.048 -0.167 0.000 1.330 256 H CB -0.062 29.578 29.762 -0.205 0.000 1.388 256 H HN 0.481 nan 8.280 nan 0.000 0.526 257 H N -0.478 118.573 119.070 -0.031 0.000 2.526 257 H HA 0.194 4.750 4.556 -0.000 0.000 0.274 257 H C 0.002 175.300 175.328 -0.050 0.000 0.999 257 H CA 0.430 56.451 56.048 -0.044 0.000 1.157 257 H CB -0.109 29.670 29.762 0.028 0.000 1.407 257 H HN 0.455 nan 8.280 nan 0.000 0.568 258 N N 0.520 119.216 118.700 -0.007 0.000 2.727 258 N HA -0.175 4.564 4.740 -0.001 0.000 0.249 258 N C -1.025 174.506 175.510 0.036 0.000 1.048 258 N CA 0.204 53.253 53.050 -0.002 0.000 0.714 258 N CB -1.025 37.448 38.487 -0.023 0.000 0.959 258 N HN 0.389 nan 8.380 nan 0.000 0.544 259 I N 0.493 121.099 120.570 0.060 0.000 2.331 259 I HA 0.288 4.458 4.170 -0.001 0.000 0.292 259 I C -1.957 174.173 176.117 0.022 0.000 0.998 259 I CA -2.013 59.321 61.300 0.056 0.000 1.267 259 I CB 1.103 39.151 38.000 0.080 0.000 1.386 259 I HN -0.232 nan 8.210 nan 0.000 0.476 260 P HA -0.047 nan 4.420 nan 0.000 0.262 260 P C -0.966 176.151 177.300 -0.304 0.000 1.182 260 P CA 0.360 63.326 63.100 -0.222 0.000 0.761 260 P CB 0.140 31.699 31.700 -0.236 0.000 0.795 261 F N 4.970 124.623 119.950 -0.496 0.000 2.403 261 F HA 0.438 4.965 4.527 -0.000 0.000 0.355 261 F C -1.090 174.489 175.800 -0.368 0.000 1.119 261 F CA -0.674 57.132 58.000 -0.323 0.000 1.007 261 F CB 0.657 39.574 39.000 -0.138 0.000 1.194 261 F HN 0.219 nan 8.300 nan 0.000 0.443 262 Y N 4.312 124.475 120.300 -0.228 0.000 2.446 262 Y HA 0.651 5.201 4.550 -0.001 0.000 0.338 262 Y C -0.599 175.148 175.900 -0.254 0.000 1.055 262 Y CA -1.394 56.625 58.100 -0.135 0.000 1.101 262 Y CB 1.827 40.241 38.460 -0.076 0.000 1.221 262 Y HN 0.230 nan 8.280 nan 0.000 0.460 263 V N 2.689 122.653 119.914 0.083 0.000 2.409 263 V HA 0.714 4.834 4.120 -0.001 0.000 0.291 263 V C -0.357 175.766 176.094 0.048 0.000 1.020 263 V CA -1.037 61.273 62.300 0.017 0.000 0.848 263 V CB 1.247 33.094 31.823 0.040 0.000 0.990 263 V HN 0.879 nan 8.190 nan 0.000 0.430 264 A N 4.362 127.206 122.820 0.040 0.000 2.249 264 A HA 0.939 5.258 4.320 -0.001 0.000 0.314 264 A C 0.068 177.699 177.584 0.079 0.000 1.290 264 A CA 0.026 52.101 52.037 0.064 0.000 0.893 264 A CB 0.749 19.787 19.000 0.062 0.000 1.165 264 A HN 1.523 nan 8.150 nan 0.000 0.530 265 A N 4.313 127.202 122.820 0.116 0.000 2.577 265 A HA 0.838 5.158 4.320 -0.001 0.000 0.297 265 A C -3.243 174.489 177.584 0.246 0.000 1.060 265 A CA -1.249 50.870 52.037 0.137 0.000 0.697 265 A CB 1.373 20.398 19.000 0.041 0.000 1.281 265 A HN 0.567 nan 8.150 nan 0.000 0.402 266 P HA 0.181 nan 4.420 nan 0.000 0.276 266 P C 0.501 178.011 177.300 0.351 0.000 1.252 266 P CA -0.285 62.971 63.100 0.260 0.000 0.802 266 P CB 1.063 32.883 31.700 0.200 0.000 1.035 267 K N 1.434 121.980 120.400 0.244 0.000 2.089 267 K HA -0.222 4.098 4.320 -0.001 0.000 0.210 267 K C 1.854 178.621 176.600 0.278 0.000 1.048 267 K CA 2.046 58.384 56.287 0.085 0.000 0.926 267 K CB -0.828 31.615 32.500 -0.096 0.000 0.714 267 K HN 0.459 nan 8.250 nan 0.000 0.448 268 A N 0.070 123.034 122.820 0.241 0.000 2.125 268 A HA -0.093 4.226 4.320 -0.001 0.000 0.219 268 A C 1.863 179.580 177.584 0.221 0.000 1.156 268 A CA 1.848 54.010 52.037 0.209 0.000 0.671 268 A CB -0.502 18.593 19.000 0.158 0.000 0.794 268 A HN 0.432 nan 8.150 nan 0.000 0.459 269 T N -0.459 114.256 114.554 0.267 0.000 3.088 269 T HA 0.204 4.553 4.350 -0.001 0.000 0.259 269 T C -0.006 174.769 174.700 0.124 0.000 1.122 269 T CA 0.039 62.228 62.100 0.147 0.000 1.095 269 T CB -0.324 68.587 68.868 0.072 0.000 0.930 269 T HN 0.297 nan 8.240 nan 0.000 0.508 270 F N 2.182 122.207 119.950 0.124 0.000 2.429 270 F HA 0.381 4.908 4.527 -0.001 0.000 0.348 270 F C 0.810 176.732 175.800 0.202 0.000 1.109 270 F CA -1.282 56.842 58.000 0.206 0.000 1.232 270 F CB 0.487 39.631 39.000 0.240 0.000 1.157 270 F HN -0.124 nan 8.300 nan 0.000 0.564 271 D N 2.560 123.184 120.400 0.373 0.000 2.656 271 D HA 0.012 4.652 4.640 -0.001 0.000 0.303 271 D C 0.390 176.846 176.300 0.261 0.000 1.199 271 D CA -0.248 53.876 54.000 0.206 0.000 0.797 271 D CB -0.193 40.647 40.800 0.067 0.000 1.170 271 D HN 0.654 nan 8.370 nan 0.000 0.509 272 W N 1.302 122.649 121.300 0.079 0.000 2.721 272 W HA -0.057 4.603 4.660 -0.001 0.000 0.245 272 W C 0.878 177.389 176.519 -0.014 0.000 1.276 272 W CA 0.358 57.750 57.345 0.078 0.000 1.342 272 W CB 0.610 30.156 29.460 0.143 0.000 1.135 272 W HN 0.300 nan 8.180 nan 0.000 0.654 273 E N 0.112 120.311 120.200 -0.001 0.000 2.371 273 E HA -0.016 4.333 4.350 -0.001 0.000 0.194 273 E C 0.884 177.417 176.600 -0.112 0.000 1.012 273 E CA 0.739 57.095 56.400 -0.074 0.000 0.860 273 E CB 0.117 29.780 29.700 -0.062 0.000 0.811 273 E HN 0.181 nan 8.360 nan 0.000 0.502 274 R N 0.591 121.025 120.500 -0.111 0.000 2.691 274 R HA 0.425 4.764 4.340 -0.001 0.000 0.259 274 R C 0.653 176.860 176.300 -0.154 0.000 1.048 274 R CA -0.187 55.845 56.100 -0.113 0.000 1.086 274 R CB 0.967 31.216 30.300 -0.086 0.000 1.166 274 R HN 0.009 nan 8.270 nan 0.000 0.526 275 T N -3.877 110.613 114.554 -0.105 0.000 2.907 275 T HA 0.474 4.824 4.350 -0.001 0.000 0.290 275 T C 1.070 175.777 174.700 0.011 0.000 1.066 275 T CA -0.362 61.688 62.100 -0.083 0.000 1.012 275 T CB 1.817 70.632 68.868 -0.089 0.000 1.184 275 T HN 0.453 nan 8.240 nan 0.000 0.522 276 A N 0.910 123.778 122.820 0.080 0.000 1.978 276 A HA -0.113 4.207 4.320 -0.001 0.000 0.220 276 A C 2.177 179.849 177.584 0.148 0.000 1.170 276 A CA 2.075 54.257 52.037 0.242 0.000 0.636 276 A CB -1.063 18.025 19.000 0.147 0.000 0.810 276 A HN 0.994 nan 8.150 nan 0.000 0.448 277 K N -0.712 119.716 120.400 0.047 0.000 2.360 277 K HA -0.155 4.165 4.320 -0.001 0.000 0.201 277 K C 0.408 177.005 176.600 -0.007 0.000 1.046 277 K CA 1.594 57.892 56.287 0.019 0.000 0.945 277 K CB -0.239 32.258 32.500 -0.005 0.000 0.750 277 K HN 0.300 nan 8.250 nan 0.000 0.464 278 D N 1.121 121.503 120.400 -0.029 0.000 2.347 278 D HA 0.008 4.648 4.640 -0.001 0.000 0.213 278 D C 0.146 176.385 176.300 -0.102 0.000 0.985 278 D CA 0.374 54.336 54.000 -0.063 0.000 0.879 278 D CB 0.324 41.078 40.800 -0.076 0.000 0.919 278 D HN 0.022 nan 8.370 nan 0.000 0.526 279 V N 2.068 121.900 119.914 -0.136 0.000 2.465 279 V HA 0.202 4.322 4.120 -0.001 0.000 0.279 279 V C 0.440 176.437 176.094 -0.163 0.000 1.045 279 V CA -0.850 61.285 62.300 -0.275 0.000 0.938 279 V CB 1.732 33.119 31.823 -0.727 0.000 0.986 279 V HN -0.055 nan 8.190 nan 0.000 0.467 280 V N 3.886 123.716 119.914 -0.140 0.000 2.398 280 V HA 0.632 4.751 4.120 -0.001 0.000 0.286 280 V C -0.307 175.779 176.094 -0.014 0.000 1.026 280 V CA -0.600 61.674 62.300 -0.044 0.000 0.868 280 V CB 1.294 33.103 31.823 -0.024 0.000 0.982 280 V HN 0.657 nan 8.190 nan 0.000 0.443 281 I N 5.590 126.205 120.570 0.076 0.000 2.312 281 I HA 0.318 4.488 4.170 -0.001 0.000 0.291 281 I C 0.865 177.060 176.117 0.130 0.000 1.031 281 I CA -0.261 61.138 61.300 0.165 0.000 1.293 281 I CB 0.967 39.116 38.000 0.248 0.000 1.403 281 I HN 0.824 nan 8.210 nan 0.000 0.484 282 E N 6.531 126.811 120.200 0.132 0.000 2.390 282 E HA 0.231 4.580 4.350 -0.001 0.000 0.261 282 E C -0.697 175.913 176.600 0.016 0.000 1.076 282 E CA -0.678 55.764 56.400 0.070 0.000 0.905 282 E CB 1.190 30.933 29.700 0.072 0.000 0.984 282 E HN 0.386 nan 8.360 nan 0.000 0.427 283 E N 1.652 121.853 120.200 0.001 0.000 2.266 283 E HA 0.238 4.588 4.350 -0.001 0.000 0.277 283 E C -0.207 176.361 176.600 -0.053 0.000 1.018 283 E CA -0.648 55.727 56.400 -0.042 0.000 0.840 283 E CB 1.227 30.926 29.700 -0.000 0.000 1.082 283 E HN 0.311 nan 8.360 nan 0.000 0.395 284 R N 1.662 122.110 120.500 -0.087 0.000 2.596 284 R HA 0.434 4.774 4.340 -0.001 0.000 0.267 284 R C -2.234 174.038 176.300 -0.046 0.000 1.026 284 R CA -2.405 53.650 56.100 -0.074 0.000 1.087 284 R CB -0.391 29.846 30.300 -0.105 0.000 1.132 284 R HN 0.241 nan 8.270 nan 0.000 0.531 285 P HA -0.035 nan 4.420 nan 0.000 0.260 285 P C 0.526 177.825 177.300 -0.001 0.000 1.172 285 P CA 0.356 63.451 63.100 -0.009 0.000 0.760 285 P CB 0.349 32.046 31.700 -0.005 0.000 0.773 286 R N 4.043 124.551 120.500 0.013 0.000 2.193 286 R HA -0.191 4.149 4.340 -0.001 0.000 0.229 286 R C 1.396 177.722 176.300 0.043 0.000 1.110 286 R CA 1.692 57.806 56.100 0.023 0.000 0.988 286 R CB -0.712 29.607 30.300 0.032 0.000 0.871 286 R HN 0.513 nan 8.270 nan 0.000 0.458 287 E N 1.747 121.984 120.200 0.062 0.000 2.338 287 E HA -0.157 4.193 4.350 -0.001 0.000 0.197 287 E C 1.103 177.771 176.600 0.113 0.000 1.007 287 E CA 1.000 57.473 56.400 0.122 0.000 0.849 287 E CB -0.056 29.723 29.700 0.131 0.000 0.774 287 E HN 0.565 nan 8.360 nan 0.000 0.506 288 E N 0.232 120.465 120.200 0.054 0.000 2.333 288 E HA -0.085 4.265 4.350 -0.001 0.000 0.198 288 E C 1.367 177.986 176.600 0.032 0.000 1.007 288 E CA 0.427 56.848 56.400 0.036 0.000 0.845 288 E CB 0.142 29.841 29.700 -0.001 0.000 0.766 288 E HN 0.351 nan 8.360 nan 0.000 0.507 289 L N -0.151 121.089 121.223 0.027 0.000 2.638 289 L HA 0.179 4.519 4.340 -0.001 0.000 0.232 289 L C 1.742 178.605 176.870 -0.012 0.000 1.099 289 L CA 0.525 55.370 54.840 0.008 0.000 0.883 289 L CB 0.095 42.154 42.059 0.001 0.000 1.136 289 L HN 0.167 nan 8.230 nan 0.000 0.492 290 I N -1.806 118.764 120.570 0.001 0.000 3.265 290 I HA -0.007 4.163 4.170 -0.001 0.000 0.282 290 I C 0.170 176.105 176.117 -0.305 0.000 1.207 290 I CA 0.586 61.816 61.300 -0.117 0.000 1.449 290 I CB 0.417 38.384 38.000 -0.055 0.000 1.121 290 I HN -0.077 nan 8.210 nan 0.000 0.442 291 F N -0.597 119.350 119.950 -0.005 0.000 2.577 291 F HA 0.454 4.981 4.527 -0.001 0.000 0.318 291 F C -0.501 175.294 175.800 -0.008 0.000 1.065 291 F CA -0.965 57.031 58.000 -0.006 0.000 0.929 291 F CB 1.940 40.936 39.000 -0.007 0.000 1.237 291 F HN -0.308 nan 8.300 nan 0.000 0.468 292 C N 3.146 122.562 119.300 0.194 0.000 2.478 292 C HA 0.676 5.136 4.460 -0.001 0.000 0.334 292 C C 0.499 175.552 174.990 0.105 0.000 1.106 292 C CA 0.497 59.578 59.018 0.105 0.000 1.363 292 C CB -0.564 27.207 27.740 0.052 0.000 1.941 292 C HN 1.234 nan 8.230 nan 0.000 0.436 293 G N 5.600 114.448 108.800 0.081 0.000 2.536 293 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.277 293 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.277 293 G C 0.449 175.394 174.900 0.076 0.000 1.155 293 G CA 0.666 45.797 45.100 0.052 0.000 0.960 293 G HN 1.270 nan 8.290 nan 0.000 0.544 294 K N 0.175 120.628 120.400 0.088 0.000 2.506 294 K HA 0.592 4.911 4.320 -0.001 0.000 0.204 294 K C 0.695 177.454 176.600 0.266 0.000 1.045 294 K CA -0.316 56.034 56.287 0.107 0.000 1.074 294 K CB 0.713 33.220 32.500 0.011 0.000 0.842 294 K HN 0.416 nan 8.250 nan 0.000 0.514 295 R N 2.449 123.089 120.500 0.233 0.000 2.265 295 R HA 0.105 4.444 4.340 -0.001 0.000 0.314 295 R C -0.813 175.567 176.300 0.133 0.000 1.053 295 R CA -0.273 55.925 56.100 0.163 0.000 0.931 295 R CB 0.903 31.248 30.300 0.075 0.000 1.024 295 R HN 0.355 nan 8.270 nan 0.000 0.457 296 Q N 5.344 125.124 119.800 -0.035 0.000 2.293 296 Q HA 0.131 4.470 4.340 -0.001 0.000 0.263 296 Q C 0.414 176.247 176.000 -0.279 0.000 1.002 296 Q CA -0.007 55.497 55.803 -0.499 0.000 0.910 296 Q CB 0.558 29.005 28.738 -0.485 0.000 1.185 296 Q HN 0.869 nan 8.270 nan 0.000 0.401 297 I N 0.395 120.799 120.570 -0.277 0.000 4.018 297 I HA 0.570 4.740 4.170 -0.001 0.000 0.337 297 I C -0.019 176.015 176.117 -0.138 0.000 1.327 297 I CA -0.435 60.778 61.300 -0.146 0.000 1.100 297 I CB 0.639 38.591 38.000 -0.080 0.000 1.025 297 I HN 0.375 nan 8.210 nan 0.000 0.396 298 A N 1.056 123.759 122.820 -0.195 0.000 2.609 298 A HA 0.804 5.124 4.320 -0.001 0.000 0.291 298 A C -2.963 174.530 177.584 -0.152 0.000 1.096 298 A CA -1.345 50.610 52.037 -0.137 0.000 0.684 298 A CB 0.668 19.606 19.000 -0.104 0.000 1.282 298 A HN -0.051 nan 8.150 nan 0.000 0.412 299 P HA 0.224 nan 4.420 nan 0.000 0.268 299 P C 0.865 178.117 177.300 -0.080 0.000 1.205 299 P CA -0.139 62.915 63.100 -0.077 0.000 0.771 299 P CB 0.414 32.088 31.700 -0.043 0.000 0.858 300 L N 1.712 122.893 121.223 -0.069 0.000 2.081 300 L HA -0.195 4.144 4.340 -0.001 0.000 0.212 300 L C 1.187 178.058 176.870 0.001 0.000 1.080 300 L CA 1.555 56.376 54.840 -0.032 0.000 0.754 300 L CB -0.533 41.536 42.059 0.016 0.000 0.893 300 L HN 0.442 nan 8.230 nan 0.000 0.433 301 N N -0.568 118.132 118.700 -0.001 0.000 2.251 301 N HA 0.080 4.820 4.740 -0.001 0.000 0.217 301 N C 0.017 175.530 175.510 0.006 0.000 1.124 301 N CA 0.030 53.086 53.050 0.009 0.000 0.843 301 N CB 0.579 39.072 38.487 0.010 0.000 1.024 301 N HN -0.004 nan 8.380 nan 0.000 0.501 302 V N 1.210 121.122 119.914 -0.003 0.000 2.740 302 V HA 0.003 4.123 4.120 -0.001 0.000 0.303 302 V C 0.618 176.720 176.094 0.014 0.000 1.054 302 V CA -0.430 61.871 62.300 0.000 0.000 1.106 302 V CB 0.733 32.550 31.823 -0.010 0.000 0.957 302 V HN 0.136 nan 8.190 nan 0.000 0.486 303 K N 4.799 125.211 120.400 0.020 0.000 2.350 303 K HA 0.451 4.770 4.320 -0.001 0.000 0.279 303 K C -1.148 175.480 176.600 0.047 0.000 1.027 303 K CA -0.382 55.924 56.287 0.033 0.000 0.969 303 K CB 0.974 33.492 32.500 0.031 0.000 0.954 303 K HN 0.566 nan 8.250 nan 0.000 0.474 304 V N 4.885 124.837 119.914 0.062 0.000 2.604 304 V HA 0.234 4.354 4.120 -0.001 0.000 0.305 304 V C -1.342 174.836 176.094 0.139 0.000 1.043 304 V CA -0.921 61.425 62.300 0.077 0.000 0.888 304 V CB 1.344 33.192 31.823 0.042 0.000 0.995 304 V HN 0.705 nan 8.190 nan 0.000 0.429 305 Y N 4.414 124.721 120.300 0.010 0.000 2.356 305 Y HA 0.602 5.152 4.550 -0.000 0.000 0.334 305 Y C -0.058 175.850 175.900 0.014 0.000 0.958 305 Y CA -1.202 56.906 58.100 0.013 0.000 1.196 305 Y CB 1.342 39.811 38.460 0.015 0.000 1.137 305 Y HN 0.683 nan 8.280 nan 0.000 0.485 306 N N 8.400 126.869 118.700 -0.386 0.000 2.723 306 N HA 0.303 5.043 4.740 -0.001 0.000 0.290 306 N C -3.192 172.082 175.510 -0.392 0.000 1.882 306 N CA -2.199 50.650 53.050 -0.336 0.000 0.851 306 N CB 0.870 39.271 38.487 -0.143 0.000 1.234 306 N HN 0.302 nan 8.380 nan 0.000 0.491 307 P HA 0.055 nan 4.420 nan 0.000 0.267 307 P C 0.329 177.486 177.300 -0.238 0.000 1.200 307 P CA 0.010 62.901 63.100 -0.348 0.000 0.772 307 P CB 1.373 32.881 31.700 -0.321 0.000 0.855 308 A N 2.729 125.406 122.820 -0.239 0.000 1.970 308 A HA 0.153 4.473 4.320 -0.001 0.000 0.216 308 A C 0.557 177.712 177.584 -0.716 0.000 1.170 308 A CA 1.029 52.751 52.037 -0.525 0.000 0.645 308 A CB -0.511 18.058 19.000 -0.719 0.000 0.816 308 A HN 0.554 nan 8.150 nan 0.000 0.447 309 F N -1.221 118.774 119.950 0.074 0.000 2.692 309 F HA 0.534 5.060 4.527 -0.001 0.000 0.320 309 F C -0.971 174.910 175.800 0.136 0.000 1.123 309 F CA -1.125 56.955 58.000 0.133 0.000 0.961 309 F CB 1.437 40.566 39.000 0.215 0.000 1.383 309 F HN 0.141 nan 8.300 nan 0.000 0.483 310 D N -0.873 119.734 120.400 0.344 0.000 2.581 310 D HA 0.526 5.166 4.640 -0.001 0.000 0.232 310 D C -3.275 172.985 176.300 -0.066 0.000 1.143 310 D CA -2.283 51.809 54.000 0.154 0.000 0.881 310 D CB 2.015 42.888 40.800 0.121 0.000 1.500 310 D HN 0.067 nan 8.370 nan 0.000 0.458 311 P HA 0.307 nan 4.420 nan 0.000 0.301 311 P C -0.734 176.299 177.300 -0.446 0.000 1.338 311 P CA -0.413 62.212 63.100 -0.792 0.000 0.834 311 P CB 1.340 32.428 31.700 -1.020 0.000 0.967 312 T N 5.990 120.375 114.554 -0.282 0.000 2.749 312 T HA 0.373 4.723 4.350 -0.001 0.000 0.287 312 T C -2.250 172.377 174.700 -0.122 0.000 0.970 312 T CA -1.582 60.479 62.100 -0.065 0.000 0.980 312 T CB 0.556 69.427 68.868 0.005 0.000 0.924 312 T HN 0.338 nan 8.240 nan 0.000 0.456 313 P HA 0.131 nan 4.420 nan 0.000 0.268 313 P C 0.769 178.070 177.300 0.002 0.000 1.205 313 P CA -0.252 62.811 63.100 -0.061 0.000 0.771 313 P CB 0.954 32.634 31.700 -0.034 0.000 0.858 314 L N 1.205 122.456 121.223 0.047 0.000 2.353 314 L HA -0.130 4.209 4.340 -0.001 0.000 0.220 314 L C 2.431 179.446 176.870 0.241 0.000 1.133 314 L CA 1.139 56.067 54.840 0.145 0.000 0.798 314 L CB -0.621 41.573 42.059 0.225 0.000 0.922 314 L HN 0.503 nan 8.230 nan 0.000 0.445 315 E N 0.640 120.927 120.200 0.144 0.000 2.268 315 E HA -0.174 4.175 4.350 -0.001 0.000 0.195 315 E C 0.812 177.457 176.600 0.076 0.000 0.995 315 E CA 0.757 57.226 56.400 0.114 0.000 0.836 315 E CB 0.140 29.879 29.700 0.064 0.000 0.763 315 E HN 0.502 nan 8.360 nan 0.000 0.491 316 N N -0.369 118.348 118.700 0.029 0.000 2.268 316 N HA 0.047 4.787 4.740 -0.001 0.000 0.204 316 N C -0.766 174.708 175.510 -0.060 0.000 1.124 316 N CA 0.076 53.077 53.050 -0.081 0.000 0.838 316 N CB 1.152 39.508 38.487 -0.219 0.000 0.994 316 N HN -0.137 nan 8.380 nan 0.000 0.489 317 V N 0.636 120.634 119.914 0.139 0.000 2.357 317 V HA 0.172 4.292 4.120 -0.001 0.000 0.284 317 V C 1.114 177.408 176.094 0.333 0.000 1.018 317 V CA -0.322 62.154 62.300 0.293 0.000 0.841 317 V CB 1.546 33.523 31.823 0.256 0.000 0.991 317 V HN 0.123 nan 8.190 nan 0.000 0.437 318 T N 3.045 117.743 114.554 0.239 0.000 2.821 318 T HA 0.212 4.561 4.350 -0.001 0.000 0.267 318 T C 0.596 175.522 174.700 0.377 0.000 1.046 318 T CA 1.450 63.676 62.100 0.211 0.000 1.139 318 T CB 0.150 68.992 68.868 -0.044 0.000 0.871 318 T HN 0.955 nan 8.240 nan 0.000 0.454 319 A N -0.075 122.998 122.820 0.423 0.000 2.597 319 A HA 0.649 4.969 4.320 -0.001 0.000 0.292 319 A C -1.928 175.815 177.584 0.265 0.000 1.057 319 A CA -0.904 51.319 52.037 0.310 0.000 0.674 319 A CB 0.680 19.664 19.000 -0.027 0.000 1.278 319 A HN 0.229 nan 8.150 nan 0.000 0.416 320 L N 1.442 122.741 121.223 0.128 0.000 2.295 320 L HA 0.574 4.914 4.340 -0.001 0.000 0.285 320 L C -0.709 176.166 176.870 0.009 0.000 1.035 320 L CA -0.394 54.493 54.840 0.078 0.000 0.806 320 L CB 1.459 43.575 42.059 0.093 0.000 1.214 320 L HN 0.575 nan 8.230 nan 0.000 0.426 321 I N 2.797 123.382 120.570 0.025 0.000 2.328 321 I HA 0.334 4.504 4.170 -0.001 0.000 0.287 321 I C 0.384 176.537 176.117 0.060 0.000 1.012 321 I CA -0.111 61.183 61.300 -0.011 0.000 1.195 321 I CB 1.571 39.559 38.000 -0.020 0.000 1.350 321 I HN 0.672 nan 8.210 nan 0.000 0.464 322 T N 1.155 115.727 114.554 0.030 0.000 2.858 322 T HA 0.282 4.632 4.350 -0.001 0.000 0.285 322 T C 0.797 175.566 174.700 0.115 0.000 1.052 322 T CA -0.682 61.477 62.100 0.099 0.000 1.009 322 T CB 1.805 70.707 68.868 0.057 0.000 1.241 322 T HN 0.615 nan 8.240 nan 0.000 0.542 323 E N -0.059 120.249 120.200 0.181 0.000 2.511 323 E HA -0.071 4.279 4.350 -0.001 0.000 0.196 323 E C 0.321 176.966 176.600 0.075 0.000 1.066 323 E CA 0.738 57.238 56.400 0.168 0.000 0.871 323 E CB -0.351 29.397 29.700 0.080 0.000 0.863 323 E HN 0.841 nan 8.360 nan 0.000 0.520 324 Y N 0.797 121.036 120.300 -0.102 0.000 2.458 324 Y HA 0.338 4.887 4.550 -0.000 0.000 0.256 324 Y C 1.238 176.819 175.900 -0.532 0.000 1.159 324 Y CA 0.464 58.443 58.100 -0.202 0.000 1.261 324 Y CB 1.206 39.522 38.460 -0.240 0.000 1.119 324 Y HN 0.254 nan 8.280 nan 0.000 0.524 325 G N -0.399 107.924 108.800 -0.795 0.000 2.354 325 G HA2 -0.014 3.946 3.960 -0.001 0.000 0.582 325 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.582 325 G C -1.701 172.863 174.900 -0.560 0.000 1.316 325 G CA -1.104 43.229 45.100 -1.279 0.000 0.995 325 G HN -0.162 nan 8.290 nan 0.000 0.573 326 V N 0.791 120.457 119.914 -0.412 0.000 2.498 326 V HA 0.527 4.647 4.120 -0.001 0.000 0.279 326 V C 0.744 176.669 176.094 -0.281 0.000 1.048 326 V CA -0.144 61.982 62.300 -0.291 0.000 0.967 326 V CB 1.058 32.722 31.823 -0.266 0.000 0.988 326 V HN 0.577 nan 8.190 nan 0.000 0.473 327 I N 5.457 125.879 120.570 -0.247 0.000 2.378 327 I HA 0.466 4.635 4.170 -0.001 0.000 0.291 327 I C -0.781 175.305 176.117 -0.052 0.000 0.992 327 I CA -0.489 60.754 61.300 -0.094 0.000 1.154 327 I CB 1.255 39.255 38.000 -0.000 0.000 1.315 327 I HN 0.485 nan 8.210 nan 0.000 0.448 328 Y N 5.864 126.234 120.300 0.116 0.000 2.602 328 Y HA 0.486 5.036 4.550 -0.001 0.000 0.330 328 Y C -2.267 173.441 175.900 -0.321 0.000 1.114 328 Y CA -2.565 55.544 58.100 0.015 0.000 1.182 328 Y CB 0.826 39.281 38.460 -0.007 0.000 1.305 328 Y HN 0.343 nan 8.280 nan 0.000 0.502 329 P HA 0.089 nan 4.420 nan 0.000 0.274 329 P C -2.552 174.619 177.300 -0.214 0.000 1.231 329 P CA -1.098 61.614 63.100 -0.646 0.000 0.790 329 P CB 0.002 31.431 31.700 -0.451 0.000 0.951 330 P HA 0.100 nan 4.420 nan 0.000 0.282 330 P C 0.007 177.268 177.300 -0.066 0.000 1.274 330 P CA 0.038 63.060 63.100 -0.131 0.000 0.770 330 P CB 0.471 32.163 31.700 -0.014 0.000 0.867 331 Y N 1.153 121.564 120.300 0.184 0.000 2.274 331 Y HA -0.221 4.328 4.550 -0.001 0.000 0.290 331 Y C 2.602 178.694 175.900 0.320 0.000 1.145 331 Y CA 1.084 59.323 58.100 0.233 0.000 1.203 331 Y CB -0.289 38.380 38.460 0.348 0.000 0.984 331 Y HN 0.353 nan 8.280 nan 0.000 0.533 332 E N 0.155 120.636 120.200 0.469 0.000 2.160 332 E HA -0.150 4.199 4.350 -0.001 0.000 0.195 332 E C 1.950 178.732 176.600 0.305 0.000 0.991 332 E CA 1.239 57.908 56.400 0.449 0.000 0.810 332 E CB -0.159 29.704 29.700 0.271 0.000 0.742 332 E HN 0.248 nan 8.360 nan 0.000 0.466 333 V N 0.643 120.668 119.914 0.185 0.000 2.492 333 V HA -0.076 4.043 4.120 -0.001 0.000 0.241 333 V C 1.618 177.740 176.094 0.048 0.000 1.041 333 V CA 1.439 63.801 62.300 0.103 0.000 1.057 333 V CB -0.366 31.493 31.823 0.060 0.000 0.711 333 V HN 0.249 nan 8.190 nan 0.000 0.468 334 N N 0.197 118.922 118.700 0.041 0.000 2.354 334 N HA -0.041 4.699 4.740 -0.001 0.000 0.179 334 N C 1.710 177.134 175.510 -0.144 0.000 1.021 334 N CA 0.793 53.829 53.050 -0.022 0.000 0.887 334 N CB -0.054 38.448 38.487 0.025 0.000 0.974 334 N HN 0.294 nan 8.380 nan 0.000 0.437 335 V N 2.159 121.958 119.914 -0.191 0.000 2.270 335 V HA -0.126 3.994 4.120 -0.001 0.000 0.245 335 V C -0.675 174.909 176.094 -0.851 0.000 1.043 335 V CA 1.784 63.725 62.300 -0.598 0.000 1.014 335 V CB -1.187 30.052 31.823 -0.973 0.000 0.645 335 V HN 0.189 nan 8.190 nan 0.000 0.447 336 P HA -0.158 nan 4.420 nan 0.000 0.216 336 P C 1.692 178.746 177.300 -0.410 0.000 1.153 336 P CA 1.418 64.240 63.100 -0.465 0.000 0.848 336 P CB -0.017 31.709 31.700 0.043 0.000 0.787 337 K N 0.043 120.287 120.400 -0.261 0.000 2.002 337 K HA -0.115 4.204 4.320 -0.001 0.000 0.209 337 K C 1.808 178.255 176.600 -0.254 0.000 1.048 337 K CA 1.681 57.855 56.287 -0.188 0.000 0.930 337 K CB -0.643 31.794 32.500 -0.106 0.000 0.714 337 K HN -0.096 nan 8.250 nan 0.000 0.438 338 V N 1.724 121.448 119.914 -0.316 0.000 2.427 338 V HA -0.193 3.926 4.120 -0.001 0.000 0.248 338 V C 2.125 177.936 176.094 -0.471 0.000 1.051 338 V CA 1.380 63.492 62.300 -0.312 0.000 1.048 338 V CB -0.281 31.366 31.823 -0.292 0.000 0.666 338 V HN 0.330 nan 8.190 nan 0.000 0.456 339 L N -0.469 120.258 121.223 -0.827 0.000 2.599 339 L HA 0.111 4.451 4.340 -0.001 0.000 0.230 339 L C 0.755 177.077 176.870 -0.913 0.000 1.141 339 L CA 0.211 54.331 54.840 -1.201 0.000 0.877 339 L CB -0.591 40.495 42.059 -1.623 0.000 1.009 339 L HN 0.371 nan 8.230 nan 0.000 0.447 340 K N 0.125 120.194 120.400 -0.553 0.000 3.257 340 K HA -0.195 4.125 4.320 -0.001 0.000 0.270 340 K C 0.024 176.567 176.600 -0.096 0.000 0.984 340 K CA 0.292 56.431 56.287 -0.245 0.000 0.739 340 K CB -1.917 30.517 32.500 -0.109 0.000 1.351 340 K HN 0.185 nan 8.250 nan 0.000 0.463 341 F N 0.000 119.837 119.950 -0.189 0.000 2.286 341 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 341 F CA 0.000 57.923 58.000 -0.129 0.000 1.383 341 F CB 0.000 38.927 39.000 -0.122 0.000 1.145 341 F HN 0.000 nan 8.300 nan 0.000 0.574