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 2g9a_1_A DATA FIRST_RESID 24 DATA SEQUENCE GPLGSTPVKP NYALKFTLAG HTKAVSSVKF SPNGEWLASS SADKLIKIWG DATA SEQUENCE AYDGKFEKTI SGHKLGISDV AWSSDSNLLV SASDDKTLKI WDVSSGKCLK DATA SEQUENCE TLKGHSNYVF CCNFNPQSNL IVSGSFDESV RIWDVKTGKC LKTLPAHSDP DATA SEQUENCE VSAVHFNRDG SLIVSSSYDG LCRIWDTASG QCLKTLIDDD NPPVSFVKFS DATA SEQUENCE PNGKYILAAT LDNTLKLWDY SKGKCLKTYT GHKNEKYCIF ANFSVTGGKW DATA SEQUENCE IVSGSEDNLV YIWNLQTKEI VQKLQGHTDV VISTACHPTE NIIASAALEN DATA SEQUENCE DKTIKLWKSD 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 24 G C 0.000 174.902 174.900 0.003 0.000 0.946 24 G CA 0.000 45.101 45.100 0.002 0.000 0.502 25 P HA -0.100 nan 4.420 nan 0.000 0.219 25 P C 0.869 178.173 177.300 0.007 0.000 1.153 25 P CA 1.017 64.116 63.100 -0.001 0.000 0.865 25 P CB 0.041 31.735 31.700 -0.009 0.000 0.788 26 L N -1.479 119.751 121.223 0.012 0.000 2.421 26 L HA 0.336 4.670 4.340 -0.009 0.000 0.263 26 L C 2.100 178.995 176.870 0.041 0.000 1.122 26 L CA -0.340 54.518 54.840 0.030 0.000 0.804 26 L CB 0.040 42.123 42.059 0.041 0.000 1.150 26 L HN -0.000 nan 8.230 nan 0.000 0.457 27 G N 0.587 109.415 108.800 0.046 0.000 3.944 27 G HA2 -0.322 3.633 3.960 -0.009 0.000 0.639 27 G HA3 -0.322 3.633 3.960 -0.009 0.000 0.639 27 G C 0.832 175.751 174.900 0.030 0.000 0.858 27 G CA 1.206 46.329 45.100 0.039 0.000 0.744 27 G HN 0.757 nan 8.290 nan 0.000 1.428 28 S N -4.696 111.014 115.700 0.018 0.000 2.518 28 S HA 0.110 4.575 4.470 -0.009 0.000 0.174 28 S C 0.362 174.924 174.600 -0.063 0.000 0.802 28 S CA 1.069 59.262 58.200 -0.011 0.000 1.700 28 S CB -0.240 62.954 63.200 -0.010 0.000 1.216 28 S HN 0.978 nan 8.310 nan 0.000 0.574 29 T N 3.521 118.056 114.554 -0.033 0.000 3.967 29 T HA 0.328 4.673 4.350 -0.009 0.000 0.262 29 T C -2.803 171.915 174.700 0.029 0.000 0.966 29 T CA -0.511 61.558 62.100 -0.051 0.000 1.169 29 T CB 1.273 70.121 68.868 -0.033 0.000 1.038 29 T HN 0.409 nan 8.240 nan 0.000 0.541 30 P HA 0.350 nan 4.420 nan 0.000 0.274 30 P C 1.119 178.563 177.300 0.240 0.000 1.246 30 P CA -0.407 62.794 63.100 0.169 0.000 0.795 30 P CB 1.359 33.191 31.700 0.221 0.000 1.006 31 V N 0.707 120.728 119.914 0.179 0.000 2.307 31 V HA -0.111 4.004 4.120 -0.009 0.000 0.245 31 V C 1.136 177.364 176.094 0.222 0.000 1.045 31 V CA 1.843 64.247 62.300 0.172 0.000 1.024 31 V CB -0.737 31.144 31.823 0.097 0.000 0.651 31 V HN 0.643 nan 8.190 nan 0.000 0.449 32 K N -0.540 119.956 120.400 0.160 0.000 2.546 32 K HA 0.421 4.736 4.320 -0.009 0.000 0.264 32 K C -2.850 173.746 176.600 -0.007 0.000 0.937 32 K CA -1.417 54.877 56.287 0.012 0.000 0.833 32 K CB 2.803 35.272 32.500 -0.053 0.000 1.378 32 K HN -0.009 nan 8.250 nan 0.000 0.432 33 P HA 0.252 nan 4.420 nan 0.000 0.284 33 P C -1.139 176.094 177.300 -0.112 0.000 1.287 33 P CA -0.647 62.403 63.100 -0.083 0.000 0.824 33 P CB 0.598 32.236 31.700 -0.102 0.000 1.180 34 N N -1.346 117.276 118.700 -0.131 0.000 2.696 34 N HA 0.131 4.866 4.740 -0.009 0.000 0.308 34 N C -0.903 174.552 175.510 -0.093 0.000 1.915 34 N CA -0.707 52.288 53.050 -0.092 0.000 0.906 34 N CB -0.988 37.459 38.487 -0.068 0.000 1.284 34 N HN 0.183 nan 8.380 nan 0.000 0.488 35 Y N 1.133 121.399 120.300 -0.057 0.000 2.811 35 Y HA 0.241 4.793 4.550 0.004 0.000 0.334 35 Y C 0.881 176.838 175.900 0.096 0.000 1.247 35 Y CA 0.532 58.643 58.100 0.018 0.000 1.526 35 Y CB 0.566 38.993 38.460 -0.055 0.000 1.284 35 Y HN 0.520 nan 8.280 nan 0.000 0.586 36 A N 3.951 126.953 122.820 0.305 0.000 2.455 36 A HA 0.518 4.833 4.320 -0.009 0.000 0.300 36 A C -1.550 176.165 177.584 0.218 0.000 1.040 36 A CA -0.937 51.252 52.037 0.255 0.000 0.697 36 A CB 1.015 20.062 19.000 0.078 0.000 1.265 36 A HN 0.642 nan 8.150 nan 0.000 0.407 37 L N 1.623 122.896 121.223 0.083 0.000 2.578 37 L HA 0.212 4.547 4.340 -0.009 0.000 0.279 37 L C 0.730 177.391 176.870 -0.349 0.000 1.227 37 L CA 1.107 55.706 54.840 -0.401 0.000 0.900 37 L CB 0.142 41.852 42.059 -0.583 0.000 1.144 37 L HN 0.738 nan 8.230 nan 0.000 0.496 38 K N 4.503 124.640 120.400 -0.438 0.000 2.511 38 K HA 0.315 4.629 4.320 -0.009 0.000 0.206 38 K C -0.707 175.136 176.600 -1.261 0.000 1.333 38 K CA 0.444 56.310 56.287 -0.701 0.000 0.957 38 K CB 0.627 32.851 32.500 -0.461 0.000 1.172 38 K HN 0.473 nan 8.250 nan 0.000 0.547 39 F N -0.093 119.716 119.950 -0.234 0.000 2.654 39 F HA 0.332 4.844 4.527 -0.024 0.000 0.308 39 F C -0.526 175.106 175.800 -0.280 0.000 1.108 39 F CA -0.861 57.023 58.000 -0.193 0.000 0.957 39 F CB 2.138 41.077 39.000 -0.102 0.000 1.309 39 F HN -0.414 nan 8.300 nan 0.000 0.446 40 T N 3.613 118.148 114.554 -0.032 0.000 2.840 40 T HA 0.648 4.993 4.350 -0.009 0.000 0.287 40 T C -0.844 173.812 174.700 -0.072 0.000 0.991 40 T CA -0.612 61.412 62.100 -0.127 0.000 0.964 40 T CB 0.928 69.702 68.868 -0.157 0.000 0.954 40 T HN 0.362 nan 8.240 nan 0.000 0.438 41 L N 2.413 123.530 121.223 -0.176 0.000 2.309 41 L HA 0.907 5.241 4.340 -0.009 0.000 0.282 41 L C 0.055 176.815 176.870 -0.184 0.000 1.036 41 L CA -1.112 53.569 54.840 -0.266 0.000 0.806 41 L CB 1.354 42.885 42.059 -0.880 0.000 1.220 41 L HN 0.690 nan 8.230 nan 0.000 0.429 42 A N 1.244 124.082 122.820 0.030 0.000 2.422 42 A HA 0.847 5.162 4.320 -0.009 0.000 0.302 42 A C 0.262 177.965 177.584 0.197 0.000 1.041 42 A CA 0.317 52.410 52.037 0.093 0.000 0.708 42 A CB 1.904 20.932 19.000 0.047 0.000 1.257 42 A HN 0.891 nan 8.150 nan 0.000 0.414 43 G N 0.248 109.145 108.800 0.161 0.000 4.062 43 G HA2 0.097 4.052 3.960 -0.009 0.000 0.171 43 G HA3 0.097 4.052 3.960 -0.009 0.000 0.171 43 G C -0.010 174.882 174.900 -0.013 0.000 0.858 43 G CA -0.340 44.767 45.100 0.013 0.000 0.924 43 G HN 0.732 nan 8.290 nan 0.000 0.359 44 H N 2.071 121.233 119.070 0.153 0.000 2.964 44 H HA 0.256 4.806 4.556 -0.009 0.000 0.328 44 H C 1.657 177.009 175.328 0.041 0.000 1.030 44 H CA 1.288 57.391 56.048 0.091 0.000 1.445 44 H CB 1.669 31.495 29.762 0.107 0.000 1.449 44 H HN 0.304 nan 8.280 nan 0.000 0.581 45 T N 0.545 115.188 114.554 0.148 0.000 3.129 45 T HA 0.172 4.517 4.350 -0.009 0.000 0.251 45 T C 0.619 175.356 174.700 0.060 0.000 1.117 45 T CA 0.191 62.336 62.100 0.074 0.000 1.034 45 T CB 0.559 69.452 68.868 0.041 0.000 0.968 45 T HN 0.404 nan 8.240 nan 0.000 0.526 46 K N -0.221 120.222 120.400 0.071 0.000 2.175 46 K HA 0.738 5.053 4.320 -0.009 0.000 0.257 46 K C -0.868 175.730 176.600 -0.004 0.000 1.026 46 K CA -1.103 55.197 56.287 0.022 0.000 0.866 46 K CB 1.424 33.925 32.500 0.001 0.000 1.474 46 K HN 0.066 nan 8.250 nan 0.000 0.442 47 A N 1.252 124.048 122.820 -0.039 0.000 2.520 47 A HA 0.260 4.575 4.320 -0.009 0.000 0.245 47 A C -0.057 177.451 177.584 -0.127 0.000 1.072 47 A CA -0.164 51.830 52.037 -0.072 0.000 0.761 47 A CB -0.075 18.880 19.000 -0.074 0.000 1.004 47 A HN 0.306 nan 8.150 nan 0.000 0.499 48 V N 3.330 123.160 119.914 -0.139 0.000 2.583 48 V HA 0.209 4.324 4.120 -0.009 0.000 0.287 48 V C 1.366 177.365 176.094 -0.158 0.000 1.051 48 V CA 0.734 62.911 62.300 -0.205 0.000 1.010 48 V CB 1.311 33.043 31.823 -0.151 0.000 0.988 48 V HN 1.174 nan 8.190 nan 0.000 0.478 49 S N 2.324 117.930 115.700 -0.157 0.000 2.460 49 S HA 0.174 4.639 4.470 -0.009 0.000 0.226 49 S C 0.675 175.263 174.600 -0.019 0.000 1.057 49 S CA 0.344 58.495 58.200 -0.080 0.000 0.948 49 S CB 0.255 63.397 63.200 -0.096 0.000 0.822 49 S HN 0.980 nan 8.310 nan 0.000 0.512 50 S N 0.308 115.940 115.700 -0.113 0.000 2.596 50 S HA 0.726 5.191 4.470 -0.009 0.000 0.270 50 S C -1.183 173.264 174.600 -0.254 0.000 1.155 50 S CA -0.416 57.620 58.200 -0.273 0.000 0.827 50 S CB 1.582 64.571 63.200 -0.351 0.000 1.130 50 S HN 1.108 nan 8.310 nan 0.000 0.467 51 V N -1.126 118.578 119.914 -0.350 0.000 2.841 51 V HA 0.909 5.024 4.120 -0.009 0.000 0.310 51 V C -1.532 174.419 176.094 -0.238 0.000 1.090 51 V CA -0.808 61.352 62.300 -0.233 0.000 0.930 51 V CB 1.845 33.512 31.823 -0.260 0.000 1.014 51 V HN 0.993 nan 8.190 nan 0.000 0.425 52 K N 3.393 123.759 120.400 -0.057 0.000 2.553 52 K HA 0.529 4.844 4.320 -0.009 0.000 0.250 52 K C -1.431 175.328 176.600 0.266 0.000 0.953 52 K CA -0.199 56.163 56.287 0.124 0.000 0.800 52 K CB 2.469 35.189 32.500 0.367 0.000 1.243 52 K HN 0.743 nan 8.250 nan 0.000 0.435 53 F N 1.615 121.652 119.950 0.144 0.000 2.429 53 F HA 0.061 4.584 4.527 -0.007 0.000 0.348 53 F C 1.634 177.146 175.800 -0.480 0.000 1.109 53 F CA -0.117 57.843 58.000 -0.066 0.000 1.232 53 F CB 0.926 39.850 39.000 -0.126 0.000 1.157 53 F HN 0.442 nan 8.300 nan 0.000 0.564 54 S N 2.906 118.164 115.700 -0.737 0.000 2.579 54 S HA 0.122 4.587 4.470 -0.009 0.000 0.275 54 S C -2.001 172.253 174.600 -0.578 0.000 1.345 54 S CA -1.090 56.244 58.200 -1.442 0.000 1.031 54 S CB 1.106 63.526 63.200 -1.300 0.000 0.892 54 S HN 0.386 nan 8.310 nan 0.000 0.529 55 P HA -0.109 nan 4.420 nan 0.000 0.218 55 P C 0.802 177.991 177.300 -0.184 0.000 1.148 55 P CA 1.274 64.268 63.100 -0.176 0.000 0.822 55 P CB -0.232 31.429 31.700 -0.065 0.000 0.784 56 N N -1.147 117.435 118.700 -0.198 0.000 2.449 56 N HA 0.068 4.803 4.740 -0.009 0.000 0.191 56 N C 1.161 176.564 175.510 -0.177 0.000 1.161 56 N CA 0.690 53.651 53.050 -0.148 0.000 0.863 56 N CB -1.393 37.032 38.487 -0.103 0.000 0.980 56 N HN 0.086 nan 8.380 nan 0.000 0.458 57 G N -0.112 108.517 108.800 -0.284 0.000 2.212 57 G HA2 -0.327 3.628 3.960 -0.009 0.000 0.267 57 G HA3 -0.327 3.628 3.960 -0.009 0.000 0.267 57 G C 0.752 175.538 174.900 -0.189 0.000 1.002 57 G CA 0.703 45.607 45.100 -0.328 0.000 0.729 57 G HN 0.431 nan 8.290 nan 0.000 0.517 58 E N -1.541 118.453 120.200 -0.342 0.000 2.364 58 E HA 0.147 4.492 4.350 -0.009 0.000 0.196 58 E C 0.955 177.050 176.600 -0.842 0.000 0.990 58 E CA 0.526 56.559 56.400 -0.613 0.000 0.886 58 E CB 0.261 29.422 29.700 -0.899 0.000 0.866 58 E HN 0.778 nan 8.360 nan 0.000 0.493 59 W N -0.088 121.183 121.300 -0.049 0.000 3.021 59 W HA 0.575 5.234 4.660 -0.002 0.000 0.337 59 W C -0.846 175.786 176.519 0.188 0.000 1.171 59 W CA -1.049 56.340 57.345 0.072 0.000 1.060 59 W CB 0.794 30.333 29.460 0.131 0.000 1.472 59 W HN -0.242 nan 8.180 nan 0.000 0.594 60 L N 1.601 123.216 121.223 0.653 0.000 2.470 60 L HA 0.829 5.164 4.340 -0.009 0.000 0.268 60 L C -1.020 176.229 176.870 0.633 0.000 0.964 60 L CA -0.587 54.542 54.840 0.481 0.000 0.839 60 L CB 1.421 43.624 42.059 0.241 0.000 1.276 60 L HN 0.508 nan 8.230 nan 0.000 0.403 61 A N 2.936 126.105 122.820 0.582 0.000 2.337 61 A HA 0.912 5.227 4.320 -0.009 0.000 0.329 61 A C -0.732 176.996 177.584 0.239 0.000 1.146 61 A CA -0.054 52.198 52.037 0.359 0.000 0.800 61 A CB 1.359 20.380 19.000 0.035 0.000 1.220 61 A HN 0.879 nan 8.150 nan 0.000 0.472 62 S N 0.931 116.808 115.700 0.296 0.000 2.538 62 S HA 0.780 5.245 4.470 -0.009 0.000 0.288 62 S C -0.316 174.367 174.600 0.139 0.000 1.108 62 S CA -0.212 58.130 58.200 0.236 0.000 0.971 62 S CB 1.433 64.903 63.200 0.450 0.000 1.041 62 S HN 1.451 nan 8.310 nan 0.000 0.483 63 S N 1.351 117.019 115.700 -0.053 0.000 2.593 63 S HA 0.884 5.349 4.470 -0.009 0.000 0.297 63 S C -0.274 174.146 174.600 -0.300 0.000 1.112 63 S CA -0.705 57.419 58.200 -0.128 0.000 1.043 63 S CB 1.522 64.657 63.200 -0.108 0.000 1.054 63 S HN 1.115 nan 8.310 nan 0.000 0.516 64 S N -0.335 115.183 115.700 -0.303 0.000 2.607 64 S HA 0.652 5.116 4.470 -0.009 0.000 0.273 64 S C 0.727 175.227 174.600 -0.166 0.000 1.148 64 S CA -0.185 57.807 58.200 -0.346 0.000 0.833 64 S CB 0.975 63.769 63.200 -0.676 0.000 1.130 64 S HN 1.296 nan 8.310 nan 0.000 0.470 65 A N 1.392 124.134 122.820 -0.129 0.000 2.070 65 A HA -0.021 4.294 4.320 -0.009 0.000 0.220 65 A C 1.329 178.887 177.584 -0.043 0.000 1.159 65 A CA 1.843 53.832 52.037 -0.081 0.000 0.656 65 A CB -0.798 18.163 19.000 -0.065 0.000 0.800 65 A HN 0.896 nan 8.150 nan 0.000 0.453 66 D N -0.633 119.754 120.400 -0.023 0.000 2.348 66 D HA -0.055 4.580 4.640 -0.009 0.000 0.248 66 D C 0.462 176.783 176.300 0.034 0.000 1.142 66 D CA 0.506 54.521 54.000 0.025 0.000 0.904 66 D CB -0.655 40.192 40.800 0.078 0.000 0.901 66 D HN 0.525 nan 8.370 nan 0.000 0.523 67 K N -1.538 118.870 120.400 0.013 0.000 3.472 67 K HA -0.187 4.128 4.320 -0.009 0.000 0.315 67 K C -0.113 176.519 176.600 0.054 0.000 1.320 67 K CA 0.832 57.143 56.287 0.040 0.000 0.962 67 K CB -1.759 30.780 32.500 0.064 0.000 1.251 67 K HN 0.340 nan 8.250 nan 0.000 0.443 68 L N 0.373 121.626 121.223 0.051 0.000 2.303 68 L HA 0.680 5.015 4.340 -0.009 0.000 0.266 68 L C 0.122 177.031 176.870 0.066 0.000 1.011 68 L CA -1.358 53.509 54.840 0.046 0.000 0.818 68 L CB 1.469 43.581 42.059 0.088 0.000 1.326 68 L HN -0.060 nan 8.230 nan 0.000 0.435 69 I N 0.823 121.362 120.570 -0.051 0.000 2.509 69 I HA 0.414 4.579 4.170 -0.009 0.000 0.293 69 I C -0.633 175.435 176.117 -0.083 0.000 1.020 69 I CA -0.513 60.741 61.300 -0.076 0.000 1.088 69 I CB 2.099 39.889 38.000 -0.350 0.000 1.267 69 I HN 0.477 nan 8.210 nan 0.000 0.430 70 K N 6.052 126.464 120.400 0.020 0.000 2.371 70 K HA 0.647 4.962 4.320 -0.009 0.000 0.251 70 K C -1.296 175.103 176.600 -0.334 0.000 0.934 70 K CA -0.822 55.326 56.287 -0.231 0.000 0.798 70 K CB 2.625 34.935 32.500 -0.316 0.000 1.204 70 K HN 0.327 nan 8.250 nan 0.000 0.427 71 I N 1.917 122.083 120.570 -0.673 0.000 2.460 71 I HA 0.444 4.609 4.170 -0.009 0.000 0.298 71 I C -0.968 174.776 176.117 -0.622 0.000 0.989 71 I CA -0.731 60.315 61.300 -0.425 0.000 1.173 71 I CB 0.875 38.586 38.000 -0.482 0.000 1.338 71 I HN 0.591 nan 8.210 nan 0.000 0.456 72 W N 2.506 123.855 121.300 0.081 0.000 3.127 72 W HA 0.631 5.285 4.660 -0.009 0.000 0.330 72 W C 0.346 177.067 176.519 0.337 0.000 1.187 72 W CA -1.119 56.307 57.345 0.135 0.000 1.198 72 W CB 0.846 30.375 29.460 0.115 0.000 1.408 72 W HN 0.664 nan 8.180 nan 0.000 0.529 73 G N 0.748 109.856 108.800 0.514 0.000 2.340 73 G HA2 0.376 4.331 3.960 -0.009 0.000 0.245 73 G HA3 0.376 4.331 3.960 -0.009 0.000 0.245 73 G C 0.830 175.823 174.900 0.156 0.000 1.294 73 G CA 0.168 45.471 45.100 0.338 0.000 0.896 73 G HN 0.847 nan 8.290 nan 0.000 0.522 74 A N 2.543 125.357 122.820 -0.010 0.000 1.933 74 A HA -0.029 4.286 4.320 -0.009 0.000 0.218 74 A C 1.769 179.130 177.584 -0.373 0.000 1.175 74 A CA 1.437 53.380 52.037 -0.156 0.000 0.628 74 A CB -0.304 18.433 19.000 -0.437 0.000 0.814 74 A HN 0.778 nan 8.150 nan 0.000 0.444 75 Y N -0.150 120.099 120.300 -0.085 0.000 2.503 75 Y HA 0.085 4.624 4.550 -0.018 0.000 0.277 75 Y C 1.871 177.609 175.900 -0.270 0.000 1.102 75 Y CA 0.529 58.546 58.100 -0.138 0.000 1.261 75 Y CB 0.006 38.385 38.460 -0.135 0.000 1.096 75 Y HN 0.533 nan 8.280 nan 0.000 0.546 76 D N -2.075 118.197 120.400 -0.212 0.000 2.392 76 D HA 0.200 4.835 4.640 -0.009 0.000 0.206 76 D C 1.917 177.632 176.300 -0.975 0.000 1.046 76 D CA 0.794 54.479 54.000 -0.525 0.000 0.865 76 D CB -0.007 40.702 40.800 -0.153 0.000 0.969 76 D HN 0.231 nan 8.370 nan 0.000 0.509 77 G N 0.558 109.041 108.800 -0.528 0.000 2.179 77 G HA2 -0.363 3.592 3.960 -0.009 0.000 0.260 77 G HA3 -0.363 3.592 3.960 -0.009 0.000 0.260 77 G C 0.269 175.213 174.900 0.074 0.000 0.977 77 G CA 0.241 45.169 45.100 -0.286 0.000 0.641 77 G HN 0.581 nan 8.290 nan 0.000 0.533 78 K N 0.436 120.880 120.400 0.074 0.000 2.447 78 K HA 0.290 4.605 4.320 -0.009 0.000 0.281 78 K C 0.462 177.247 176.600 0.308 0.000 1.031 78 K CA -0.715 55.692 56.287 0.200 0.000 1.019 78 K CB -0.017 32.561 32.500 0.131 0.000 0.918 78 K HN 0.172 nan 8.250 nan 0.000 0.476 79 F N 3.659 123.723 119.950 0.189 0.000 2.602 79 F HA -0.070 4.451 4.527 -0.011 0.000 0.367 79 F C 1.044 176.764 175.800 -0.134 0.000 1.126 79 F CA 0.584 58.539 58.000 -0.075 0.000 1.321 79 F CB 0.935 39.817 39.000 -0.196 0.000 1.094 79 F HN 0.789 nan 8.300 nan 0.000 0.594 80 E N 3.427 122.805 120.200 -1.370 0.000 2.592 80 E HA 0.229 4.574 4.350 -0.009 0.000 0.184 80 E C -0.840 175.002 176.600 -1.263 0.000 1.056 80 E CA 0.458 56.271 56.400 -0.979 0.000 1.151 80 E CB 0.210 29.485 29.700 -0.708 0.000 1.435 80 E HN 0.615 nan 8.360 nan 0.000 0.496 81 K N -1.469 118.098 120.400 -1.388 0.000 2.522 81 K HA 0.567 4.882 4.320 -0.009 0.000 0.275 81 K C -1.432 174.825 176.600 -0.572 0.000 1.006 81 K CA -0.855 54.947 56.287 -0.809 0.000 0.890 81 K CB 1.738 33.949 32.500 -0.481 0.000 1.475 81 K HN -0.084 nan 8.250 nan 0.000 0.441 82 T N 1.927 116.374 114.554 -0.178 0.000 2.864 82 T HA 0.401 4.746 4.350 -0.009 0.000 0.310 82 T C -0.666 173.927 174.700 -0.179 0.000 1.040 82 T CA -0.558 61.475 62.100 -0.112 0.000 0.977 82 T CB 0.010 68.887 68.868 0.016 0.000 0.976 82 T HN 0.364 nan 8.240 nan 0.000 0.459 83 I N 3.846 124.246 120.570 -0.284 0.000 2.395 83 I HA 0.460 4.625 4.170 -0.009 0.000 0.289 83 I C 0.725 176.581 176.117 -0.435 0.000 1.023 83 I CA 0.233 61.301 61.300 -0.387 0.000 1.350 83 I CB 1.068 38.701 38.000 -0.611 0.000 1.409 83 I HN 0.652 nan 8.210 nan 0.000 0.507 84 S N 2.843 118.361 115.700 -0.302 0.000 2.651 84 S HA 0.941 5.406 4.470 -0.009 0.000 0.279 84 S C 0.107 174.767 174.600 0.100 0.000 1.148 84 S CA -0.019 58.090 58.200 -0.153 0.000 0.837 84 S CB 2.115 65.287 63.200 -0.046 0.000 1.138 84 S HN 1.001 nan 8.310 nan 0.000 0.478 85 G N -0.316 108.588 108.800 0.173 0.000 3.609 85 G HA2 0.030 3.985 3.960 -0.009 0.000 0.219 85 G HA3 0.030 3.985 3.960 -0.009 0.000 0.219 85 G C -0.227 174.755 174.900 0.137 0.000 0.951 85 G CA -0.542 44.691 45.100 0.221 0.000 0.867 85 G HN 0.781 nan 8.290 nan 0.000 0.478 86 H N 1.274 120.478 119.070 0.223 0.000 2.897 86 H HA 0.264 4.814 4.556 -0.009 0.000 0.347 86 H C 1.149 176.528 175.328 0.085 0.000 1.068 86 H CA 0.736 56.873 56.048 0.148 0.000 1.426 86 H CB 1.452 31.296 29.762 0.137 0.000 1.410 86 H HN 0.250 nan 8.280 nan 0.000 0.597 87 K N 2.110 122.643 120.400 0.222 0.000 2.243 87 K HA 0.128 4.442 4.320 -0.009 0.000 0.201 87 K C 0.626 177.288 176.600 0.104 0.000 1.051 87 K CA 0.612 56.977 56.287 0.129 0.000 0.970 87 K CB 0.607 33.168 32.500 0.102 0.000 0.755 87 K HN 0.342 nan 8.250 nan 0.000 0.465 88 L N -1.586 119.702 121.223 0.109 0.000 2.563 88 L HA 0.402 4.737 4.340 -0.009 0.000 0.255 88 L C 0.527 177.402 176.870 0.008 0.000 1.444 88 L CA -1.222 53.649 54.840 0.052 0.000 1.526 88 L CB 0.466 42.557 42.059 0.054 0.000 1.929 88 L HN -0.029 nan 8.230 nan 0.000 0.563 89 G N 0.236 109.008 108.800 -0.046 0.000 2.503 89 G HA2 0.532 4.487 3.960 -0.009 0.000 0.257 89 G HA3 0.532 4.487 3.960 -0.009 0.000 0.257 89 G C -0.782 174.028 174.900 -0.150 0.000 1.214 89 G CA -0.352 44.694 45.100 -0.089 0.000 0.839 89 G HN 0.293 nan 8.290 nan 0.000 0.559 90 I N 1.140 121.612 120.570 -0.164 0.000 2.330 90 I HA 0.140 4.305 4.170 -0.009 0.000 0.289 90 I C 0.765 176.780 176.117 -0.170 0.000 1.001 90 I CA -0.414 60.757 61.300 -0.214 0.000 1.193 90 I CB 2.012 39.900 38.000 -0.187 0.000 1.345 90 I HN 0.424 nan 8.210 nan 0.000 0.461 91 S N 2.877 118.467 115.700 -0.182 0.000 2.548 91 S HA 0.116 4.580 4.470 -0.009 0.000 0.215 91 S C 0.061 174.548 174.600 -0.189 0.000 0.976 91 S CA 0.082 58.139 58.200 -0.239 0.000 0.908 91 S CB -0.143 62.816 63.200 -0.401 0.000 0.781 91 S HN 0.708 nan 8.310 nan 0.000 0.519 92 D N -0.492 119.851 120.400 -0.094 0.000 2.663 92 D HA 0.501 5.136 4.640 -0.009 0.000 0.233 92 D C -1.816 174.496 176.300 0.020 0.000 1.240 92 D CA -0.312 53.705 54.000 0.027 0.000 0.774 92 D CB 2.241 43.082 40.800 0.067 0.000 1.443 92 D HN -0.082 nan 8.370 nan 0.000 0.441 93 V N 0.825 120.763 119.914 0.041 0.000 2.891 93 V HA 0.913 5.028 4.120 -0.009 0.000 0.304 93 V C -1.713 174.406 176.094 0.042 0.000 1.171 93 V CA -0.013 62.289 62.300 0.004 0.000 0.943 93 V CB 1.464 33.239 31.823 -0.080 0.000 1.037 93 V HN 0.872 nan 8.190 nan 0.000 0.427 94 A N 5.261 128.122 122.820 0.069 0.000 2.539 94 A HA 0.920 5.235 4.320 -0.009 0.000 0.296 94 A C -1.688 176.063 177.584 0.279 0.000 1.073 94 A CA -0.648 51.517 52.037 0.213 0.000 0.700 94 A CB 1.320 20.503 19.000 0.305 0.000 1.296 94 A HN 0.907 nan 8.150 nan 0.000 0.405 95 W N 0.961 122.481 121.300 0.366 0.000 2.332 95 W HA 0.567 5.223 4.660 -0.006 0.000 0.351 95 W C 0.924 177.611 176.519 0.279 0.000 1.195 95 W CA 0.271 57.808 57.345 0.320 0.000 1.334 95 W CB 1.393 30.972 29.460 0.199 0.000 1.206 95 W HN 0.839 nan 8.180 nan 0.000 0.637 96 S N -0.589 115.178 115.700 0.113 0.000 2.713 96 S HA 0.335 4.800 4.470 -0.009 0.000 0.283 96 S C 0.740 175.307 174.600 -0.054 0.000 1.161 96 S CA -0.540 57.380 58.200 -0.466 0.000 0.999 96 S CB 1.407 63.986 63.200 -1.034 0.000 1.039 96 S HN 0.392 nan 8.310 nan 0.000 0.548 97 S N 1.384 117.032 115.700 -0.087 0.000 2.370 97 S HA -0.138 4.327 4.470 -0.009 0.000 0.226 97 S C 1.339 175.934 174.600 -0.008 0.000 1.033 97 S CA 1.679 59.870 58.200 -0.015 0.000 1.011 97 S CB -0.753 62.430 63.200 -0.028 0.000 0.852 97 S HN 0.963 nan 8.310 nan 0.000 0.457 98 D N 0.879 121.265 120.400 -0.024 0.000 2.371 98 D HA 0.067 4.701 4.640 -0.009 0.000 0.234 98 D C 0.355 176.688 176.300 0.055 0.000 1.049 98 D CA 0.511 54.514 54.000 0.006 0.000 0.907 98 D CB -0.703 40.095 40.800 -0.004 0.000 0.891 98 D HN 0.147 nan 8.370 nan 0.000 0.531 99 S N -0.834 114.924 115.700 0.097 0.000 3.445 99 S HA -0.217 4.248 4.470 -0.009 0.000 0.319 99 S C 0.791 175.597 174.600 0.345 0.000 1.209 99 S CA 0.753 59.081 58.200 0.214 0.000 0.934 99 S CB -1.699 61.518 63.200 0.028 0.000 0.999 99 S HN 0.520 nan 8.310 nan 0.000 0.582 100 N N -0.089 118.742 118.700 0.218 0.000 2.322 100 N HA 0.314 5.048 4.740 -0.009 0.000 0.181 100 N C 0.350 175.955 175.510 0.157 0.000 1.088 100 N CA 0.520 53.677 53.050 0.178 0.000 0.885 100 N CB 0.334 38.872 38.487 0.085 0.000 1.013 100 N HN 0.478 nan 8.380 nan 0.000 0.472 101 L N 0.524 121.824 121.223 0.127 0.000 2.327 101 L HA 0.582 4.917 4.340 -0.009 0.000 0.258 101 L C -0.784 176.206 176.870 0.199 0.000 1.024 101 L CA -0.736 54.182 54.840 0.131 0.000 0.825 101 L CB 2.482 44.594 42.059 0.088 0.000 1.386 101 L HN -0.257 nan 8.230 nan 0.000 0.417 102 L N 1.197 122.590 121.223 0.283 0.000 2.388 102 L HA 0.713 5.048 4.340 -0.009 0.000 0.264 102 L C -1.118 175.994 176.870 0.403 0.000 0.998 102 L CA -0.837 54.142 54.840 0.232 0.000 0.817 102 L CB 2.759 44.751 42.059 -0.112 0.000 1.338 102 L HN 0.264 nan 8.230 nan 0.000 0.414 103 V N 1.402 121.454 119.914 0.230 0.000 2.823 103 V HA 0.815 4.930 4.120 -0.009 0.000 0.312 103 V C -0.775 175.395 176.094 0.126 0.000 1.072 103 V CA -0.124 62.211 62.300 0.058 0.000 0.937 103 V CB 2.391 33.971 31.823 -0.405 0.000 1.013 103 V HN 0.896 nan 8.190 nan 0.000 0.430 104 S N 4.765 120.591 115.700 0.210 0.000 2.540 104 S HA 0.888 5.352 4.470 -0.009 0.000 0.275 104 S C -0.623 174.048 174.600 0.117 0.000 1.123 104 S CA -0.221 58.093 58.200 0.190 0.000 0.907 104 S CB 1.784 65.169 63.200 0.309 0.000 1.081 104 S HN 1.722 nan 8.310 nan 0.000 0.476 105 A N 1.745 124.569 122.820 0.007 0.000 2.260 105 A HA 0.795 5.109 4.320 -0.009 0.000 0.308 105 A C 0.154 177.647 177.584 -0.151 0.000 1.254 105 A CA -0.578 51.446 52.037 -0.022 0.000 0.874 105 A CB 0.733 19.746 19.000 0.022 0.000 1.153 105 A HN 0.961 nan 8.150 nan 0.000 0.527 106 S N 0.637 116.220 115.700 -0.194 0.000 2.648 106 S HA 0.436 4.901 4.470 -0.009 0.000 0.305 106 S C 0.090 174.681 174.600 -0.016 0.000 1.094 106 S CA -0.527 57.505 58.200 -0.281 0.000 0.983 106 S CB 1.264 64.046 63.200 -0.697 0.000 1.101 106 S HN 0.613 nan 8.310 nan 0.000 0.514 107 D N 1.103 121.506 120.400 0.006 0.000 2.363 107 D HA 0.023 4.658 4.640 -0.009 0.000 0.220 107 D C 0.728 177.176 176.300 0.247 0.000 0.994 107 D CA 0.589 54.703 54.000 0.191 0.000 0.890 107 D CB -0.107 40.671 40.800 -0.038 0.000 0.906 107 D HN 0.695 nan 8.370 nan 0.000 0.530 108 D N 0.237 120.723 120.400 0.142 0.000 2.338 108 D HA -0.063 4.572 4.640 -0.009 0.000 0.239 108 D C 0.297 176.677 176.300 0.134 0.000 1.095 108 D CA 0.045 54.131 54.000 0.144 0.000 0.888 108 D CB -0.261 40.637 40.800 0.163 0.000 0.899 108 D HN 0.025 nan 8.370 nan 0.000 0.525 109 K N -1.709 118.782 120.400 0.150 0.000 3.446 109 K HA -0.173 4.142 4.320 -0.009 0.000 0.312 109 K C 0.097 176.789 176.600 0.153 0.000 1.329 109 K CA 1.299 57.671 56.287 0.141 0.000 0.935 109 K CB -2.539 30.016 32.500 0.092 0.000 1.281 109 K HN 0.594 nan 8.250 nan 0.000 0.457 110 T N -1.911 112.727 114.554 0.141 0.000 2.858 110 T HA 0.807 5.152 4.350 -0.009 0.000 0.285 110 T C -0.418 174.343 174.700 0.101 0.000 1.052 110 T CA -1.126 61.030 62.100 0.093 0.000 1.009 110 T CB 2.109 71.019 68.868 0.069 0.000 1.241 110 T HN 0.079 nan 8.240 nan 0.000 0.542 111 L N 0.176 121.370 121.223 -0.047 0.000 2.370 111 L HA 0.685 5.020 4.340 -0.009 0.000 0.266 111 L C -0.343 176.445 176.870 -0.137 0.000 1.002 111 L CA -0.816 53.977 54.840 -0.079 0.000 0.818 111 L CB 2.340 44.183 42.059 -0.360 0.000 1.325 111 L HN 0.662 nan 8.230 nan 0.000 0.418 112 K N 2.981 123.340 120.400 -0.068 0.000 2.427 112 K HA 0.607 4.922 4.320 -0.009 0.000 0.252 112 K C -1.335 174.965 176.600 -0.501 0.000 0.931 112 K CA -0.801 55.239 56.287 -0.413 0.000 0.793 112 K CB 2.582 34.655 32.500 -0.712 0.000 1.211 112 K HN 0.319 nan 8.250 nan 0.000 0.426 113 I N 1.878 122.105 120.570 -0.572 0.000 2.396 113 I HA 0.327 4.492 4.170 -0.009 0.000 0.292 113 I C -0.659 175.121 176.117 -0.562 0.000 0.999 113 I CA -0.461 60.645 61.300 -0.324 0.000 1.310 113 I CB 0.499 38.412 38.000 -0.146 0.000 1.404 113 I HN 0.521 nan 8.210 nan 0.000 0.496 114 W N 3.167 124.469 121.300 0.004 0.000 2.819 114 W HA 0.309 4.965 4.660 -0.007 0.000 0.337 114 W C -0.378 176.130 176.519 -0.019 0.000 1.077 114 W CA -0.612 56.712 57.345 -0.035 0.000 1.226 114 W CB 1.045 30.457 29.460 -0.080 0.000 1.419 114 W HN 0.365 nan 8.180 nan 0.000 0.502 115 D N 1.744 122.266 120.400 0.204 0.000 2.456 115 D HA 0.093 4.727 4.640 -0.009 0.000 0.219 115 D C 0.873 177.229 176.300 0.095 0.000 1.126 115 D CA -0.053 54.017 54.000 0.116 0.000 0.890 115 D CB 1.583 42.425 40.800 0.069 0.000 1.025 115 D HN 0.248 nan 8.370 nan 0.000 0.511 116 V N 3.491 123.446 119.914 0.067 0.000 2.546 116 V HA -0.208 3.907 4.120 -0.009 0.000 0.254 116 V C 1.918 177.983 176.094 -0.049 0.000 1.076 116 V CA 2.490 64.778 62.300 -0.021 0.000 1.087 116 V CB -0.255 31.584 31.823 0.025 0.000 0.674 116 V HN 0.621 nan 8.190 nan 0.000 0.470 117 S N 0.226 115.929 115.700 0.005 0.000 2.345 117 S HA -0.148 4.317 4.470 -0.009 0.000 0.220 117 S C 2.078 176.660 174.600 -0.030 0.000 1.031 117 S CA 2.020 60.213 58.200 -0.012 0.000 0.996 117 S CB -0.362 62.854 63.200 0.027 0.000 0.882 117 S HN 0.941 nan 8.310 nan 0.000 0.445 118 S N -0.529 115.170 115.700 -0.003 0.000 2.558 118 S HA 0.345 4.810 4.470 -0.009 0.000 0.217 118 S C 1.597 176.197 174.600 -0.000 0.000 0.975 118 S CA 0.894 59.092 58.200 -0.003 0.000 0.912 118 S CB -0.182 63.026 63.200 0.013 0.000 0.776 118 S HN 1.183 nan 8.310 nan 0.000 0.526 119 G N 1.351 110.152 108.800 0.002 0.000 2.196 119 G HA2 -0.327 3.628 3.960 -0.009 0.000 0.268 119 G HA3 -0.327 3.628 3.960 -0.009 0.000 0.268 119 G C 0.004 174.991 174.900 0.145 0.000 0.975 119 G CA 0.808 45.913 45.100 0.008 0.000 0.648 119 G HN 0.638 nan 8.290 nan 0.000 0.538 120 K N -0.443 120.042 120.400 0.143 0.000 2.118 120 K HA 0.519 4.834 4.320 -0.009 0.000 0.264 120 K C 0.488 177.181 176.600 0.154 0.000 1.000 120 K CA -0.356 56.021 56.287 0.149 0.000 0.929 120 K CB 1.585 34.116 32.500 0.051 0.000 1.021 120 K HN 0.263 nan 8.250 nan 0.000 0.463 121 C N 4.207 123.493 119.300 -0.023 0.000 2.373 121 C HA 0.197 4.652 4.460 -0.009 0.000 0.354 121 C C 1.431 176.226 174.990 -0.325 0.000 1.249 121 C CA -0.619 58.112 59.018 -0.479 0.000 1.784 121 C CB -1.232 26.038 27.740 -0.784 0.000 2.408 121 C HN 0.758 nan 8.230 nan 0.000 0.542 122 L N 4.462 125.501 121.223 -0.307 0.000 2.068 122 L HA 0.283 4.618 4.340 -0.009 0.000 0.204 122 L C 1.265 178.010 176.870 -0.208 0.000 1.076 122 L CA 1.814 56.542 54.840 -0.187 0.000 0.753 122 L CB -0.433 41.559 42.059 -0.111 0.000 0.910 122 L HN 0.619 nan 8.230 nan 0.000 0.439 123 K N -1.018 119.209 120.400 -0.288 0.000 2.502 123 K HA 0.502 4.817 4.320 -0.009 0.000 0.257 123 K C -1.027 175.368 176.600 -0.340 0.000 0.938 123 K CA -0.289 55.850 56.287 -0.247 0.000 0.819 123 K CB 2.227 34.629 32.500 -0.163 0.000 1.333 123 K HN -0.243 nan 8.250 nan 0.000 0.434 124 T N 2.598 116.991 114.554 -0.268 0.000 2.912 124 T HA 0.361 4.706 4.350 -0.009 0.000 0.326 124 T C 0.095 174.654 174.700 -0.235 0.000 1.080 124 T CA -0.617 61.318 62.100 -0.274 0.000 1.000 124 T CB 0.122 68.859 68.868 -0.219 0.000 1.008 124 T HN 0.246 nan 8.240 nan 0.000 0.473 125 L N 4.135 125.147 121.223 -0.353 0.000 2.407 125 L HA 0.345 4.680 4.340 -0.009 0.000 0.282 125 L C 0.612 177.242 176.870 -0.399 0.000 1.110 125 L CA -0.135 54.386 54.840 -0.532 0.000 0.863 125 L CB -0.179 41.159 42.059 -1.201 0.000 1.207 125 L HN 0.329 nan 8.230 nan 0.000 0.454 126 K N 2.427 122.766 120.400 -0.101 0.000 2.138 126 K HA 0.695 5.010 4.320 -0.009 0.000 0.263 126 K C 0.643 177.383 176.600 0.234 0.000 0.965 126 K CA -0.150 56.162 56.287 0.041 0.000 0.868 126 K CB 2.188 34.712 32.500 0.041 0.000 1.083 126 K HN 0.735 nan 8.250 nan 0.000 0.443 127 G N 1.141 110.069 108.800 0.214 0.000 4.040 127 G HA2 -0.105 3.850 3.960 -0.009 0.000 0.192 127 G HA3 -0.105 3.850 3.960 -0.009 0.000 0.192 127 G C -0.339 174.642 174.900 0.135 0.000 0.963 127 G CA -0.492 44.724 45.100 0.194 0.000 0.886 127 G HN 0.537 nan 8.290 nan 0.000 0.333 128 H N 1.743 120.959 119.070 0.242 0.000 2.871 128 H HA 0.382 4.933 4.556 -0.009 0.000 0.355 128 H C 1.637 177.019 175.328 0.090 0.000 1.092 128 H CA 0.997 57.140 56.048 0.159 0.000 1.420 128 H CB 1.707 31.578 29.762 0.182 0.000 1.400 128 H HN 0.372 nan 8.280 nan 0.000 0.604 129 S N 1.331 117.153 115.700 0.203 0.000 2.556 129 S HA 0.066 4.531 4.470 -0.009 0.000 0.216 129 S C 0.739 175.347 174.600 0.014 0.000 0.970 129 S CA -0.292 57.961 58.200 0.088 0.000 0.912 129 S CB 0.517 63.754 63.200 0.062 0.000 0.790 129 S HN 0.534 nan 8.310 nan 0.000 0.504 130 N N -0.360 118.350 118.700 0.016 0.000 3.343 130 N HA 0.390 5.125 4.740 -0.009 0.000 0.330 130 N C -1.568 173.883 175.510 -0.099 0.000 1.560 130 N CA -0.795 52.152 53.050 -0.172 0.000 0.752 130 N CB 0.548 38.987 38.487 -0.080 0.000 1.863 130 N HN 0.059 nan 8.380 nan 0.000 0.636 131 Y N 0.065 120.380 120.300 0.025 0.000 2.683 131 Y HA 0.094 4.639 4.550 -0.008 0.000 0.340 131 Y C 0.592 176.548 175.900 0.094 0.000 1.245 131 Y CA -0.172 57.956 58.100 0.048 0.000 1.485 131 Y CB 0.087 38.562 38.460 0.026 0.000 1.328 131 Y HN -0.034 nan 8.280 nan 0.000 0.603 132 V N 4.840 124.905 119.914 0.251 0.000 2.333 132 V HA 0.070 4.185 4.120 -0.009 0.000 0.274 132 V C 0.314 176.536 176.094 0.214 0.000 1.028 132 V CA -0.463 61.940 62.300 0.172 0.000 0.851 132 V CB 0.436 32.365 31.823 0.178 0.000 1.000 132 V HN 0.850 nan 8.190 nan 0.000 0.456 133 F N 4.502 124.499 119.950 0.079 0.000 2.387 133 F HA 0.180 4.702 4.527 -0.008 0.000 0.294 133 F C 1.063 176.914 175.800 0.085 0.000 1.093 133 F CA 0.166 58.218 58.000 0.086 0.000 1.420 133 F CB 0.529 39.590 39.000 0.102 0.000 1.086 133 F HN 0.599 nan 8.300 nan 0.000 0.531 134 C N -0.925 118.507 119.300 0.219 0.000 3.090 134 C HA 0.786 5.241 4.460 -0.009 0.000 0.305 134 C C -0.506 174.587 174.990 0.172 0.000 1.292 134 C CA -1.272 57.846 59.018 0.167 0.000 1.482 134 C CB 0.934 28.820 27.740 0.243 0.000 1.897 134 C HN 0.530 nan 8.230 nan 0.000 0.469 135 C N 0.639 120.046 119.300 0.178 0.000 3.311 135 C HA 0.926 5.381 4.460 -0.009 0.000 0.325 135 C C -1.276 173.832 174.990 0.197 0.000 1.352 135 C CA -0.382 58.729 59.018 0.155 0.000 1.308 135 C CB 0.661 28.443 27.740 0.069 0.000 1.619 135 C HN 1.231 nan 8.230 nan 0.000 0.469 136 N N -0.827 117.981 118.700 0.180 0.000 2.935 136 N HA 0.583 5.317 4.740 -0.009 0.000 0.248 136 N C -1.741 173.937 175.510 0.281 0.000 1.276 136 N CA -0.458 52.764 53.050 0.286 0.000 0.906 136 N CB 1.370 40.110 38.487 0.422 0.000 1.564 136 N HN 0.695 nan 8.380 nan 0.000 0.500 137 F N 0.991 121.129 119.950 0.314 0.000 2.380 137 F HA 0.378 4.900 4.527 -0.009 0.000 0.321 137 F C 1.093 176.931 175.800 0.063 0.000 1.103 137 F CA -0.520 57.597 58.000 0.195 0.000 1.067 137 F CB 0.873 39.953 39.000 0.133 0.000 1.265 137 F HN 0.477 nan 8.300 nan 0.000 0.517 138 N N 1.155 119.759 118.700 -0.159 0.000 2.434 138 N HA 0.311 5.046 4.740 -0.009 0.000 0.266 138 N C -2.437 172.941 175.510 -0.221 0.000 1.223 138 N CA -1.512 51.071 53.050 -0.779 0.000 0.972 138 N CB 0.876 38.493 38.487 -1.450 0.000 1.207 138 N HN 0.160 nan 8.380 nan 0.000 0.525 139 P HA -0.217 nan 4.420 nan 0.000 0.215 139 P C 1.128 178.380 177.300 -0.080 0.000 1.153 139 P CA 1.429 64.482 63.100 -0.078 0.000 0.853 139 P CB 0.085 31.744 31.700 -0.068 0.000 0.788 140 Q N -0.539 119.195 119.800 -0.109 0.000 2.515 140 Q HA -0.009 4.326 4.340 -0.009 0.000 0.212 140 Q C 0.179 176.140 176.000 -0.064 0.000 0.970 140 Q CA 0.367 56.124 55.803 -0.077 0.000 0.941 140 Q CB -0.617 28.077 28.738 -0.074 0.000 0.998 140 Q HN -0.047 nan 8.270 nan 0.000 0.518 141 S N 0.911 116.572 115.700 -0.063 0.000 3.419 141 S HA -0.207 4.258 4.470 -0.009 0.000 0.350 141 S C 0.471 175.114 174.600 0.072 0.000 1.128 141 S CA 1.024 59.206 58.200 -0.029 0.000 0.999 141 S CB -1.499 61.568 63.200 -0.221 0.000 0.923 141 S HN 0.828 nan 8.310 nan 0.000 0.522 142 N N 0.163 118.895 118.700 0.053 0.000 2.254 142 N HA 0.175 4.910 4.740 -0.009 0.000 0.190 142 N C 0.197 175.778 175.510 0.118 0.000 1.107 142 N CA 0.045 53.141 53.050 0.077 0.000 0.869 142 N CB 0.261 38.766 38.487 0.031 0.000 0.983 142 N HN 0.473 nan 8.380 nan 0.000 0.487 143 L N 0.742 122.035 121.223 0.117 0.000 2.333 143 L HA 0.575 4.910 4.340 -0.009 0.000 0.263 143 L C -0.799 176.216 176.870 0.242 0.000 1.014 143 L CA -0.978 53.957 54.840 0.157 0.000 0.820 143 L CB 2.446 44.556 42.059 0.086 0.000 1.352 143 L HN -0.136 nan 8.230 nan 0.000 0.421 144 I N 2.071 122.830 120.570 0.316 0.000 2.498 144 I HA 0.386 4.551 4.170 -0.009 0.000 0.290 144 I C -0.627 175.787 176.117 0.494 0.000 1.032 144 I CA -0.560 60.906 61.300 0.277 0.000 1.073 144 I CB 2.383 40.428 38.000 0.075 0.000 1.251 144 I HN 0.204 nan 8.210 nan 0.000 0.426 145 V N 6.657 126.844 119.914 0.455 0.000 2.483 145 V HA 0.739 4.854 4.120 -0.009 0.000 0.295 145 V C -0.107 176.154 176.094 0.279 0.000 1.035 145 V CA -0.063 62.404 62.300 0.278 0.000 0.896 145 V CB 1.973 33.740 31.823 -0.093 0.000 0.986 145 V HN 0.939 nan 8.190 nan 0.000 0.447 146 S N 4.223 120.125 115.700 0.337 0.000 2.548 146 S HA 0.901 5.366 4.470 -0.009 0.000 0.286 146 S C -0.378 174.402 174.600 0.301 0.000 1.098 146 S CA -0.250 58.177 58.200 0.378 0.000 0.930 146 S CB 1.847 65.431 63.200 0.641 0.000 1.070 146 S HN 1.379 nan 8.310 nan 0.000 0.480 147 G N 0.189 109.114 108.800 0.209 0.000 2.530 147 G HA2 0.621 4.576 3.960 -0.009 0.000 0.316 147 G HA3 0.621 4.576 3.960 -0.009 0.000 0.316 147 G C -0.825 174.076 174.900 0.002 0.000 1.298 147 G CA -0.583 44.574 45.100 0.095 0.000 0.948 147 G HN 0.877 nan 8.290 nan 0.000 0.486 148 S N 1.183 116.765 115.700 -0.197 0.000 2.751 148 S HA 0.554 5.019 4.470 -0.009 0.000 0.310 148 S C 0.583 175.157 174.600 -0.043 0.000 1.128 148 S CA -0.677 57.380 58.200 -0.239 0.000 0.931 148 S CB 1.251 63.938 63.200 -0.856 0.000 1.177 148 S HN 0.502 nan 8.310 nan 0.000 0.530 149 F N 1.931 121.827 119.950 -0.090 0.000 2.259 149 F HA 0.012 4.534 4.527 -0.009 0.000 0.298 149 F C 1.888 177.628 175.800 -0.101 0.000 1.088 149 F CA 2.226 60.179 58.000 -0.078 0.000 1.358 149 F CB -0.246 38.735 39.000 -0.031 0.000 1.040 149 F HN 0.780 nan 8.300 nan 0.000 0.505 150 D N 0.209 120.648 120.400 0.066 0.000 2.411 150 D HA -0.239 4.396 4.640 -0.009 0.000 0.226 150 D C 0.375 176.644 176.300 -0.051 0.000 0.988 150 D CA 1.189 55.203 54.000 0.023 0.000 0.938 150 D CB -0.970 39.873 40.800 0.071 0.000 0.883 150 D HN 0.662 nan 8.370 nan 0.000 0.525 151 E N -1.663 118.473 120.200 -0.107 0.000 3.181 151 E HA -0.205 4.139 4.350 -0.009 0.000 0.293 151 E C -0.386 176.209 176.600 -0.008 0.000 0.936 151 E CA 0.724 57.079 56.400 -0.074 0.000 0.975 151 E CB -2.535 27.119 29.700 -0.077 0.000 1.496 151 E HN 0.569 nan 8.360 nan 0.000 0.429 152 S N -0.852 114.843 115.700 -0.008 0.000 2.704 152 S HA 0.783 5.248 4.470 -0.009 0.000 0.305 152 S C -0.108 174.497 174.600 0.009 0.000 1.107 152 S CA -0.737 57.465 58.200 0.004 0.000 0.993 152 S CB 2.845 66.085 63.200 0.067 0.000 1.110 152 S HN 0.132 nan 8.310 nan 0.000 0.534 153 V N 1.302 121.167 119.914 -0.083 0.000 2.577 153 V HA 0.550 4.665 4.120 -0.009 0.000 0.303 153 V C -0.428 175.593 176.094 -0.122 0.000 1.042 153 V CA -0.628 61.610 62.300 -0.104 0.000 0.872 153 V CB 1.658 33.269 31.823 -0.354 0.000 0.998 153 V HN 0.888 nan 8.190 nan 0.000 0.423 154 R N 4.421 124.923 120.500 0.003 0.000 2.637 154 R HA 0.718 5.053 4.340 -0.009 0.000 0.291 154 R C -1.149 174.974 176.300 -0.295 0.000 0.963 154 R CA -0.720 55.212 56.100 -0.280 0.000 0.901 154 R CB 2.460 32.432 30.300 -0.546 0.000 1.160 154 R HN 0.576 nan 8.270 nan 0.000 0.457 155 I N 2.346 122.646 120.570 -0.449 0.000 2.362 155 I HA 0.342 4.507 4.170 -0.009 0.000 0.289 155 I C -0.885 175.026 176.117 -0.344 0.000 0.994 155 I CA -0.595 60.593 61.300 -0.186 0.000 1.158 155 I CB 0.993 38.956 38.000 -0.061 0.000 1.315 155 I HN 0.376 nan 8.210 nan 0.000 0.451 156 W N 4.154 125.480 121.300 0.045 0.000 2.647 156 W HA 0.380 5.035 4.660 -0.008 0.000 0.353 156 W C -0.044 176.498 176.519 0.038 0.000 1.080 156 W CA -0.609 56.747 57.345 0.017 0.000 1.208 156 W CB 0.642 30.095 29.460 -0.011 0.000 1.396 156 W HN 0.290 nan 8.180 nan 0.000 0.573 157 D N 1.114 121.674 120.400 0.267 0.000 2.359 157 D HA 0.138 4.773 4.640 -0.009 0.000 0.230 157 D C 0.928 177.329 176.300 0.169 0.000 1.118 157 D CA -0.039 54.063 54.000 0.170 0.000 0.844 157 D CB 1.921 42.787 40.800 0.110 0.000 1.059 157 D HN 0.196 nan 8.370 nan 0.000 0.493 158 V N 5.088 125.103 119.914 0.168 0.000 2.324 158 V HA -0.273 3.842 4.120 -0.009 0.000 0.250 158 V C 2.354 178.509 176.094 0.102 0.000 1.060 158 V CA 1.744 64.140 62.300 0.159 0.000 1.042 158 V CB -0.256 31.711 31.823 0.241 0.000 0.650 158 V HN 0.558 nan 8.190 nan 0.000 0.450 159 K N 0.210 120.660 120.400 0.084 0.000 2.031 159 K HA -0.116 4.199 4.320 -0.009 0.000 0.205 159 K C 2.205 178.830 176.600 0.041 0.000 1.049 159 K CA 1.829 58.148 56.287 0.053 0.000 0.939 159 K CB -0.482 32.044 32.500 0.043 0.000 0.717 159 K HN 0.660 nan 8.250 nan 0.000 0.438 160 T N -2.281 112.304 114.554 0.052 0.000 3.081 160 T HA 0.096 4.441 4.350 -0.009 0.000 0.255 160 T C 1.478 176.210 174.700 0.053 0.000 1.113 160 T CA 0.636 62.763 62.100 0.044 0.000 1.082 160 T CB 0.054 68.950 68.868 0.045 0.000 0.939 160 T HN 0.376 nan 8.240 nan 0.000 0.506 161 G N 1.618 110.461 108.800 0.072 0.000 2.187 161 G HA2 -0.279 3.676 3.960 -0.009 0.000 0.261 161 G HA3 -0.279 3.676 3.960 -0.009 0.000 0.261 161 G C -0.009 174.985 174.900 0.157 0.000 1.000 161 G CA 0.645 45.789 45.100 0.073 0.000 0.718 161 G HN 0.683 nan 8.290 nan 0.000 0.519 162 K N -0.891 119.612 120.400 0.172 0.000 2.123 162 K HA 0.547 4.861 4.320 -0.009 0.000 0.248 162 K C 0.185 176.909 176.600 0.207 0.000 0.969 162 K CA -0.523 55.871 56.287 0.178 0.000 0.882 162 K CB 1.844 34.389 32.500 0.075 0.000 1.080 162 K HN 0.217 nan 8.250 nan 0.000 0.441 163 C N 3.379 122.696 119.300 0.029 0.000 2.325 163 C HA 0.278 4.732 4.460 -0.009 0.000 0.347 163 C C 1.664 176.479 174.990 -0.292 0.000 1.263 163 C CA -0.545 58.219 59.018 -0.422 0.000 1.806 163 C CB -1.400 25.810 27.740 -0.883 0.000 2.405 163 C HN 0.811 nan 8.230 nan 0.000 0.537 164 L N 3.590 124.648 121.223 -0.275 0.000 2.162 164 L HA 0.211 4.546 4.340 -0.009 0.000 0.205 164 L C 1.003 177.761 176.870 -0.186 0.000 1.086 164 L CA 1.069 55.811 54.840 -0.163 0.000 0.778 164 L CB -0.352 41.657 42.059 -0.084 0.000 0.928 164 L HN 0.661 nan 8.230 nan 0.000 0.446 165 K N -1.253 118.981 120.400 -0.277 0.000 2.551 165 K HA 0.391 4.706 4.320 -0.009 0.000 0.269 165 K C -1.142 175.274 176.600 -0.307 0.000 0.949 165 K CA -0.455 55.693 56.287 -0.233 0.000 0.849 165 K CB 2.386 34.791 32.500 -0.159 0.000 1.411 165 K HN -0.359 nan 8.250 nan 0.000 0.432 166 T N 2.286 116.701 114.554 -0.233 0.000 3.064 166 T HA 0.338 4.682 4.350 -0.009 0.000 0.367 166 T C -0.493 174.093 174.700 -0.190 0.000 1.202 166 T CA -0.648 61.320 62.100 -0.219 0.000 1.133 166 T CB -0.073 68.692 68.868 -0.170 0.000 1.074 166 T HN 0.241 nan 8.240 nan 0.000 0.519 167 L N 4.324 125.385 121.223 -0.270 0.000 2.361 167 L HA 0.308 4.643 4.340 -0.009 0.000 0.278 167 L C -1.986 174.710 176.870 -0.291 0.000 1.113 167 L CA -2.070 52.554 54.840 -0.360 0.000 0.849 167 L CB 0.441 42.030 42.059 -0.784 0.000 1.155 167 L HN 0.233 nan 8.230 nan 0.000 0.452 168 P HA 0.102 nan 4.420 nan 0.000 0.226 168 P C 0.682 177.945 177.300 -0.061 0.000 1.783 168 P CA -0.060 62.994 63.100 -0.076 0.000 0.980 168 P CB 0.696 32.384 31.700 -0.020 0.000 1.967 169 A N 0.737 123.437 122.820 -0.199 0.000 1.869 169 A HA -0.205 4.110 4.320 -0.009 0.000 0.218 169 A C 0.687 178.150 177.584 -0.201 0.000 1.203 169 A CA 1.761 53.696 52.037 -0.171 0.000 0.638 169 A CB -0.938 17.929 19.000 -0.222 0.000 0.831 169 A HN 0.371 nan 8.150 nan 0.000 0.450 170 H N -3.495 115.596 119.070 0.035 0.000 3.218 170 H HA 0.558 5.109 4.556 -0.009 0.000 0.303 170 H C 0.400 175.717 175.328 -0.018 0.000 1.605 170 H CA -0.026 56.036 56.048 0.024 0.000 1.298 170 H CB 1.116 30.878 29.762 -0.001 0.000 1.856 170 H HN 0.193 nan 8.280 nan 0.000 0.656 171 S N -0.454 115.317 115.700 0.118 0.000 2.843 171 S HA 0.382 4.847 4.470 -0.009 0.000 0.249 171 S C -0.501 174.079 174.600 -0.034 0.000 1.047 171 S CA -0.437 57.775 58.200 0.020 0.000 1.042 171 S CB 0.102 63.310 63.200 0.013 0.000 0.936 171 S HN 0.472 nan 8.310 nan 0.000 0.531 172 D N 0.688 121.051 120.400 -0.062 0.000 2.713 172 D HA 0.399 5.034 4.640 -0.009 0.000 0.306 172 D C -3.295 172.842 176.300 -0.272 0.000 1.299 172 D CA -1.437 52.452 54.000 -0.186 0.000 0.823 172 D CB 1.411 42.147 40.800 -0.107 0.000 1.353 172 D HN -0.083 nan 8.370 nan 0.000 0.447 173 P HA 0.086 nan 4.420 nan 0.000 0.269 173 P C -0.397 176.746 177.300 -0.260 0.000 1.209 173 P CA -0.216 62.597 63.100 -0.478 0.000 0.776 173 P CB 0.587 31.842 31.700 -0.742 0.000 0.876 174 V N 2.897 122.680 119.914 -0.218 0.000 2.385 174 V HA 0.063 4.178 4.120 -0.009 0.000 0.269 174 V C 1.409 177.423 176.094 -0.134 0.000 1.043 174 V CA 0.456 62.631 62.300 -0.209 0.000 0.906 174 V CB 0.598 32.353 31.823 -0.115 0.000 0.995 174 V HN 0.676 nan 8.190 nan 0.000 0.467 175 S N 3.130 118.737 115.700 -0.155 0.000 2.501 175 S HA 0.490 4.955 4.470 -0.009 0.000 0.220 175 S C 0.615 175.339 174.600 0.206 0.000 0.997 175 S CA 0.356 58.529 58.200 -0.044 0.000 0.919 175 S CB 0.347 63.463 63.200 -0.140 0.000 0.778 175 S HN 1.189 nan 8.310 nan 0.000 0.523 176 A N 0.739 123.588 122.820 0.048 0.000 2.594 176 A HA 0.650 4.964 4.320 -0.009 0.000 0.296 176 A C -1.098 176.493 177.584 0.012 0.000 1.061 176 A CA -0.541 51.514 52.037 0.030 0.000 0.689 176 A CB 1.401 20.290 19.000 -0.185 0.000 1.280 176 A HN 1.054 nan 8.150 nan 0.000 0.406 177 V N -0.233 119.730 119.914 0.083 0.000 2.686 177 V HA 0.909 5.023 4.120 -0.009 0.000 0.306 177 V C -0.929 175.283 176.094 0.197 0.000 1.065 177 V CA -0.503 61.848 62.300 0.085 0.000 0.894 177 V CB 1.305 33.167 31.823 0.065 0.000 1.004 177 V HN 1.401 nan 8.190 nan 0.000 0.424 178 H N 3.130 122.226 119.070 0.044 0.000 2.996 178 H HA 0.753 5.303 4.556 -0.009 0.000 0.368 178 H C -1.961 173.491 175.328 0.206 0.000 1.185 178 H CA -0.756 55.407 56.048 0.192 0.000 1.160 178 H CB 2.021 31.936 29.762 0.257 0.000 1.820 178 H HN 0.677 nan 8.280 nan 0.000 0.547 179 F N 2.667 122.462 119.950 -0.258 0.000 2.432 179 F HA 0.292 4.813 4.527 -0.009 0.000 0.329 179 F C 0.733 176.220 175.800 -0.522 0.000 1.076 179 F CA -0.696 57.164 58.000 -0.233 0.000 1.018 179 F CB 1.079 39.993 39.000 -0.143 0.000 1.201 179 F HN 0.642 nan 8.300 nan 0.000 0.489 180 N N 1.587 120.003 118.700 -0.472 0.000 2.434 180 N HA 0.205 4.940 4.740 -0.009 0.000 0.266 180 N C 0.750 176.110 175.510 -0.251 0.000 1.223 180 N CA -0.656 51.971 53.050 -0.705 0.000 0.972 180 N CB 0.406 38.220 38.487 -1.121 0.000 1.207 180 N HN 0.532 nan 8.380 nan 0.000 0.525 181 R N -0.313 120.091 120.500 -0.161 0.000 2.208 181 R HA -0.226 4.109 4.340 -0.009 0.000 0.262 181 R C -0.138 176.125 176.300 -0.062 0.000 1.166 181 R CA 2.209 58.270 56.100 -0.064 0.000 0.987 181 R CB -0.918 29.363 30.300 -0.032 0.000 0.887 181 R HN 0.812 nan 8.270 nan 0.000 0.459 182 D N -1.610 118.744 120.400 -0.077 0.000 2.501 182 D HA 0.138 4.773 4.640 -0.009 0.000 0.224 182 D C 0.840 177.103 176.300 -0.062 0.000 1.202 182 D CA 0.183 54.148 54.000 -0.058 0.000 0.829 182 D CB 0.154 40.932 40.800 -0.036 0.000 1.023 182 D HN 0.278 nan 8.370 nan 0.000 0.499 183 G N 0.927 109.686 108.800 -0.067 0.000 2.296 183 G HA2 -0.367 3.588 3.960 -0.009 0.000 0.282 183 G HA3 -0.367 3.588 3.960 -0.009 0.000 0.282 183 G C 1.039 176.008 174.900 0.115 0.000 1.014 183 G CA 1.032 46.122 45.100 -0.017 0.000 0.812 183 G HN 0.673 nan 8.290 nan 0.000 0.508 184 S N -1.668 114.069 115.700 0.063 0.000 2.503 184 S HA 0.540 5.005 4.470 -0.009 0.000 0.217 184 S C 0.782 175.444 174.600 0.104 0.000 0.999 184 S CA 0.242 58.489 58.200 0.077 0.000 0.914 184 S CB 0.511 63.731 63.200 0.033 0.000 0.782 184 S HN 0.514 nan 8.310 nan 0.000 0.520 185 L N 1.106 122.369 121.223 0.067 0.000 2.388 185 L HA 0.649 4.984 4.340 -0.009 0.000 0.264 185 L C -1.093 175.834 176.870 0.095 0.000 0.998 185 L CA -0.927 53.954 54.840 0.068 0.000 0.817 185 L CB 2.215 44.271 42.059 -0.006 0.000 1.338 185 L HN 0.123 nan 8.230 nan 0.000 0.414 186 I N 2.305 122.971 120.570 0.161 0.000 2.465 186 I HA 0.440 4.605 4.170 -0.009 0.000 0.291 186 I C -0.729 175.577 176.117 0.315 0.000 1.014 186 I CA -0.821 60.530 61.300 0.086 0.000 1.093 186 I CB 2.432 40.347 38.000 -0.141 0.000 1.267 186 I HN 0.199 nan 8.210 nan 0.000 0.431 187 V N 6.097 126.188 119.914 0.296 0.000 2.513 187 V HA 0.728 4.843 4.120 -0.009 0.000 0.299 187 V C -0.196 175.946 176.094 0.080 0.000 1.035 187 V CA 0.019 62.349 62.300 0.050 0.000 0.889 187 V CB 1.981 33.543 31.823 -0.435 0.000 0.988 187 V HN 0.890 nan 8.190 nan 0.000 0.440 188 S N 4.299 120.080 115.700 0.135 0.000 2.570 188 S HA 0.880 5.345 4.470 -0.009 0.000 0.286 188 S C -0.596 174.028 174.600 0.040 0.000 1.099 188 S CA -0.286 57.992 58.200 0.130 0.000 0.913 188 S CB 1.994 65.382 63.200 0.315 0.000 1.085 188 S HN 1.316 nan 8.310 nan 0.000 0.480 189 S N 0.522 116.145 115.700 -0.130 0.000 2.634 189 S HA 0.912 5.377 4.470 -0.009 0.000 0.296 189 S C -0.538 173.781 174.600 -0.467 0.000 1.104 189 S CA -0.723 57.329 58.200 -0.245 0.000 0.920 189 S CB 1.558 64.621 63.200 -0.227 0.000 1.111 189 S HN 1.356 nan 8.310 nan 0.000 0.493 190 S N -0.761 114.671 115.700 -0.447 0.000 2.565 190 S HA 0.461 4.926 4.470 -0.009 0.000 0.269 190 S C -0.744 173.725 174.600 -0.218 0.000 1.153 190 S CA -0.665 57.285 58.200 -0.416 0.000 0.835 190 S CB 0.499 63.257 63.200 -0.737 0.000 1.122 190 S HN 0.689 nan 8.310 nan 0.000 0.462 191 Y N 1.307 121.454 120.300 -0.255 0.000 2.574 191 Y HA -0.060 4.485 4.550 -0.009 0.000 0.294 191 Y C 1.976 177.798 175.900 -0.129 0.000 1.142 191 Y CA 1.418 59.408 58.100 -0.183 0.000 1.314 191 Y CB 0.064 38.399 38.460 -0.207 0.000 0.991 191 Y HN 0.763 nan 8.280 nan 0.000 0.555 192 D N -0.850 119.560 120.400 0.016 0.000 2.358 192 D HA -0.006 4.629 4.640 -0.009 0.000 0.241 192 D C 1.775 178.084 176.300 0.016 0.000 1.094 192 D CA 0.885 54.901 54.000 0.028 0.000 0.907 192 D CB -0.604 40.238 40.800 0.070 0.000 0.893 192 D HN 0.315 nan 8.370 nan 0.000 0.528 193 G N -0.528 108.256 108.800 -0.027 0.000 2.168 193 G HA2 -0.266 3.688 3.960 -0.009 0.000 0.263 193 G HA3 -0.266 3.688 3.960 -0.009 0.000 0.263 193 G C -0.176 174.708 174.900 -0.026 0.000 0.977 193 G CA 0.537 45.615 45.100 -0.036 0.000 0.659 193 G HN 0.392 nan 8.290 nan 0.000 0.533 194 L N -0.366 120.860 121.223 0.005 0.000 2.330 194 L HA 0.791 5.126 4.340 -0.009 0.000 0.271 194 L C 0.253 177.136 176.870 0.021 0.000 1.013 194 L CA -0.946 53.910 54.840 0.027 0.000 0.816 194 L CB 1.954 44.085 42.059 0.120 0.000 1.287 194 L HN 0.179 nan 8.230 nan 0.000 0.435 195 C N 2.422 121.672 119.300 -0.083 0.000 2.345 195 C HA 0.719 5.174 4.460 -0.009 0.000 0.323 195 C C 0.017 174.930 174.990 -0.129 0.000 1.276 195 C CA -0.699 58.233 59.018 -0.143 0.000 1.543 195 C CB 1.046 28.551 27.740 -0.392 0.000 2.211 195 C HN 0.725 nan 8.230 nan 0.000 0.493 196 R N 2.730 123.219 120.500 -0.020 0.000 2.744 196 R HA 0.726 5.061 4.340 -0.009 0.000 0.279 196 R C -1.581 174.571 176.300 -0.246 0.000 0.977 196 R CA -0.683 55.306 56.100 -0.186 0.000 0.906 196 R CB 1.813 31.998 30.300 -0.192 0.000 1.197 196 R HN 0.480 nan 8.270 nan 0.000 0.463 197 I N 1.801 122.080 120.570 -0.486 0.000 2.378 197 I HA 0.367 4.532 4.170 -0.009 0.000 0.291 197 I C -1.032 174.761 176.117 -0.541 0.000 0.992 197 I CA -0.315 60.783 61.300 -0.336 0.000 1.154 197 I CB 1.031 38.867 38.000 -0.273 0.000 1.315 197 I HN 0.409 nan 8.210 nan 0.000 0.448 198 W N 4.160 125.439 121.300 -0.035 0.000 2.761 198 W HA 0.405 5.059 4.660 -0.009 0.000 0.340 198 W C -0.054 176.465 176.519 -0.001 0.000 1.072 198 W CA -0.684 56.644 57.345 -0.028 0.000 1.215 198 W CB 0.854 30.285 29.460 -0.048 0.000 1.420 198 W HN 0.343 nan 8.180 nan 0.000 0.519 199 D N 1.668 122.191 120.400 0.204 0.000 2.365 199 D HA 0.062 4.696 4.640 -0.009 0.000 0.237 199 D C 0.926 177.326 176.300 0.166 0.000 1.190 199 D CA 0.274 54.361 54.000 0.145 0.000 0.867 199 D CB 1.235 42.093 40.800 0.096 0.000 1.050 199 D HN 0.400 nan 8.370 nan 0.000 0.491 200 T N 2.849 117.505 114.554 0.170 0.000 2.721 200 T HA -0.226 4.119 4.350 -0.009 0.000 0.268 200 T C 1.794 176.570 174.700 0.128 0.000 1.038 200 T CA 1.675 63.882 62.100 0.179 0.000 1.145 200 T CB 0.060 69.091 68.868 0.273 0.000 0.858 200 T HN 0.585 nan 8.240 nan 0.000 0.459 201 A N 1.685 124.567 122.820 0.104 0.000 1.855 201 A HA -0.068 4.246 4.320 -0.009 0.000 0.215 201 A C 2.579 180.199 177.584 0.060 0.000 1.191 201 A CA 2.072 54.152 52.037 0.072 0.000 0.613 201 A CB -0.691 18.344 19.000 0.059 0.000 0.829 201 A HN 0.617 nan 8.150 nan 0.000 0.442 202 S N -2.622 113.119 115.700 0.068 0.000 2.486 202 S HA 0.386 4.851 4.470 -0.009 0.000 0.220 202 S C 1.531 176.177 174.600 0.077 0.000 1.011 202 S CA 1.145 59.381 58.200 0.060 0.000 0.921 202 S CB -0.021 63.212 63.200 0.055 0.000 0.785 202 S HN 1.953 nan 8.310 nan 0.000 0.517 203 G N 1.100 109.969 108.800 0.115 0.000 2.162 203 G HA2 -0.318 3.636 3.960 -0.009 0.000 0.260 203 G HA3 -0.318 3.636 3.960 -0.009 0.000 0.260 203 G C -0.113 174.957 174.900 0.283 0.000 0.976 203 G CA 0.378 45.571 45.100 0.156 0.000 0.655 203 G HN 0.742 nan 8.290 nan 0.000 0.533 204 Q N -0.025 119.895 119.800 0.200 0.000 2.314 204 Q HA 0.383 4.718 4.340 -0.009 0.000 0.258 204 Q C 0.674 176.715 176.000 0.068 0.000 0.954 204 Q CA -0.297 55.594 55.803 0.146 0.000 0.890 204 Q CB 0.724 29.495 28.738 0.056 0.000 1.210 204 Q HN 0.522 nan 8.270 nan 0.000 0.410 205 C N 6.440 125.652 119.300 -0.147 0.000 2.619 205 C HA 0.176 4.630 4.460 -0.009 0.000 0.389 205 C C 1.493 176.231 174.990 -0.421 0.000 1.314 205 C CA -0.401 58.180 59.018 -0.728 0.000 1.678 205 C CB -1.509 25.728 27.740 -0.838 0.000 2.398 205 C HN 0.977 nan 8.230 nan 0.000 0.582 206 L N 3.736 124.725 121.223 -0.390 0.000 2.249 206 L HA 0.247 4.582 4.340 -0.009 0.000 0.207 206 L C 1.048 177.812 176.870 -0.177 0.000 1.090 206 L CA 0.783 55.507 54.840 -0.194 0.000 0.802 206 L CB -0.345 41.663 42.059 -0.084 0.000 0.947 206 L HN 0.660 nan 8.230 nan 0.000 0.453 207 K N -0.876 119.364 120.400 -0.266 0.000 2.568 207 K HA 0.364 4.679 4.320 -0.009 0.000 0.273 207 K C -1.472 174.967 176.600 -0.267 0.000 0.951 207 K CA -0.439 55.736 56.287 -0.186 0.000 0.854 207 K CB 2.312 34.789 32.500 -0.039 0.000 1.424 207 K HN -0.315 nan 8.250 nan 0.000 0.427 208 T N 3.150 117.580 114.554 -0.206 0.000 2.847 208 T HA 0.378 4.722 4.350 -0.009 0.000 0.291 208 T C -0.740 173.836 174.700 -0.206 0.000 0.998 208 T CA -0.622 61.346 62.100 -0.219 0.000 0.967 208 T CB 0.438 69.194 68.868 -0.186 0.000 0.954 208 T HN 0.326 nan 8.240 nan 0.000 0.441 209 L N 4.318 125.353 121.223 -0.315 0.000 2.278 209 L HA 0.575 4.910 4.340 -0.009 0.000 0.287 209 L C -0.291 176.367 176.870 -0.352 0.000 1.072 209 L CA -0.631 53.905 54.840 -0.506 0.000 0.819 209 L CB 0.601 42.029 42.059 -1.051 0.000 1.176 209 L HN 0.518 nan 8.230 nan 0.000 0.435 210 I N 2.965 123.451 120.570 -0.140 0.000 2.957 210 I HA 0.544 4.709 4.170 -0.009 0.000 0.310 210 I C -0.924 175.273 176.117 0.134 0.000 1.063 210 I CA -0.164 61.128 61.300 -0.013 0.000 1.033 210 I CB 2.309 40.305 38.000 -0.006 0.000 1.230 210 I HN 0.550 nan 8.210 nan 0.000 0.447 211 D N 2.220 122.682 120.400 0.102 0.000 2.732 211 D HA 0.305 4.940 4.640 -0.009 0.000 0.229 211 D C -0.579 175.755 176.300 0.058 0.000 1.152 211 D CA -0.286 53.784 54.000 0.117 0.000 0.854 211 D CB 1.624 42.499 40.800 0.126 0.000 1.590 211 D HN 0.494 nan 8.370 nan 0.000 0.468 212 D N 1.597 122.025 120.400 0.045 0.000 2.338 212 D HA 0.024 4.659 4.640 -0.009 0.000 0.239 212 D C -0.198 176.111 176.300 0.016 0.000 1.095 212 D CA 0.632 54.647 54.000 0.025 0.000 0.888 212 D CB 0.467 41.277 40.800 0.018 0.000 0.899 212 D HN 0.424 nan 8.370 nan 0.000 0.525 213 D N -0.749 119.662 120.400 0.019 0.000 2.403 213 D HA -0.013 4.622 4.640 -0.009 0.000 0.280 213 D C 0.090 176.395 176.300 0.007 0.000 1.091 213 D CA -0.147 53.858 54.000 0.009 0.000 0.884 213 D CB 0.331 41.134 40.800 0.005 0.000 1.427 213 D HN -0.143 nan 8.370 nan 0.000 0.504 214 N N 0.628 119.336 118.700 0.014 0.000 2.780 214 N HA -0.095 4.640 4.740 -0.009 0.000 0.247 214 N C -2.644 172.860 175.510 -0.009 0.000 1.076 214 N CA 0.311 53.364 53.050 0.005 0.000 0.688 214 N CB -0.400 38.089 38.487 0.004 0.000 0.957 214 N HN 0.179 nan 8.380 nan 0.000 0.551 215 P HA 0.267 nan 4.420 nan 0.000 0.275 215 P C -2.549 174.708 177.300 -0.072 0.000 1.228 215 P CA -0.985 62.093 63.100 -0.036 0.000 0.786 215 P CB 0.478 32.158 31.700 -0.032 0.000 0.927 216 P HA -0.046 nan 4.420 nan 0.000 0.264 216 P C -0.469 176.667 177.300 -0.273 0.000 1.179 216 P CA 0.447 63.408 63.100 -0.232 0.000 0.763 216 P CB 0.191 31.671 31.700 -0.367 0.000 0.806 217 V N 2.793 122.530 119.914 -0.295 0.000 2.333 217 V HA 0.090 4.205 4.120 -0.009 0.000 0.274 217 V C 1.312 177.212 176.094 -0.323 0.000 1.028 217 V CA 0.258 62.421 62.300 -0.230 0.000 0.851 217 V CB 0.656 32.374 31.823 -0.175 0.000 1.000 217 V HN 0.652 nan 8.190 nan 0.000 0.456 218 S N 3.806 119.359 115.700 -0.244 0.000 2.458 218 S HA 0.226 4.691 4.470 -0.009 0.000 0.223 218 S C 0.049 174.675 174.600 0.043 0.000 1.019 218 S CA 0.263 58.351 58.200 -0.188 0.000 0.937 218 S CB 0.132 63.260 63.200 -0.119 0.000 0.788 218 S HN 0.552 nan 8.310 nan 0.000 0.511 219 F N -0.048 119.831 119.950 -0.118 0.000 2.645 219 F HA 0.719 5.241 4.527 -0.007 0.000 0.310 219 F C -1.460 174.305 175.800 -0.059 0.000 1.102 219 F CA -1.102 56.844 58.000 -0.089 0.000 0.952 219 F CB 2.084 41.034 39.000 -0.083 0.000 1.326 219 F HN -0.053 nan 8.300 nan 0.000 0.456 220 V N 4.495 123.619 119.914 -1.316 0.000 3.098 220 V HA 0.656 4.771 4.120 -0.009 0.000 0.294 220 V C -1.997 173.511 176.094 -0.977 0.000 1.351 220 V CA -0.459 61.353 62.300 -0.812 0.000 0.999 220 V CB 2.156 33.715 31.823 -0.439 0.000 1.104 220 V HN 1.036 nan 8.190 nan 0.000 0.438 221 K N 4.307 124.442 120.400 -0.442 0.000 2.587 221 K HA 0.483 4.798 4.320 -0.009 0.000 0.276 221 K C -1.993 174.664 176.600 0.095 0.000 0.956 221 K CA -0.633 55.504 56.287 -0.249 0.000 0.857 221 K CB 1.748 34.176 32.500 -0.121 0.000 1.431 221 K HN 0.505 nan 8.250 nan 0.000 0.420 222 F N 1.778 121.909 119.950 0.301 0.000 2.382 222 F HA 0.190 4.711 4.527 -0.010 0.000 0.331 222 F C 1.133 177.089 175.800 0.260 0.000 1.121 222 F CA 0.325 58.532 58.000 0.346 0.000 1.183 222 F CB 1.427 40.653 39.000 0.377 0.000 1.207 222 F HN 0.575 nan 8.300 nan 0.000 0.555 223 S N 2.715 118.607 115.700 0.321 0.000 2.614 223 S HA 0.235 4.700 4.470 -0.009 0.000 0.265 223 S C -1.877 172.636 174.600 -0.146 0.000 1.303 223 S CA -1.122 56.840 58.200 -0.396 0.000 1.000 223 S CB 0.869 63.946 63.200 -0.205 0.000 0.935 223 S HN 0.481 nan 8.310 nan 0.000 0.551 224 P HA 0.004 nan 4.420 nan 0.000 0.244 224 P C 0.111 177.420 177.300 0.014 0.000 1.211 224 P CA 0.707 63.770 63.100 -0.061 0.000 0.760 224 P CB -0.453 31.206 31.700 -0.069 0.000 0.961 225 N N -1.655 117.078 118.700 0.055 0.000 2.159 225 N HA 0.096 4.831 4.740 -0.009 0.000 0.217 225 N C 1.319 176.895 175.510 0.111 0.000 1.223 225 N CA 0.433 53.536 53.050 0.088 0.000 0.896 225 N CB -0.481 38.080 38.487 0.124 0.000 1.064 225 N HN 0.088 nan 8.380 nan 0.000 0.518 226 G N 0.976 109.876 108.800 0.167 0.000 2.184 226 G HA2 -0.373 3.582 3.960 -0.009 0.000 0.264 226 G HA3 -0.373 3.582 3.960 -0.009 0.000 0.264 226 G C 0.870 175.968 174.900 0.330 0.000 0.975 226 G CA 0.743 45.980 45.100 0.228 0.000 0.642 226 G HN 0.478 nan 8.290 nan 0.000 0.536 227 K N -1.033 119.461 120.400 0.156 0.000 2.361 227 K HA 0.260 4.575 4.320 -0.009 0.000 0.196 227 K C 0.322 176.760 176.600 -0.270 0.000 1.039 227 K CA 0.678 56.866 56.287 -0.165 0.000 1.001 227 K CB 0.200 32.353 32.500 -0.579 0.000 0.795 227 K HN 0.551 nan 8.250 nan 0.000 0.495 228 Y N -0.399 120.108 120.300 0.345 0.000 2.633 228 Y HA 0.445 4.991 4.550 -0.008 0.000 0.339 228 Y C -0.106 175.995 175.900 0.336 0.000 1.045 228 Y CA -1.554 56.755 58.100 0.349 0.000 1.098 228 Y CB 1.226 39.874 38.460 0.314 0.000 1.296 228 Y HN -0.277 nan 8.280 nan 0.000 0.494 229 I N 2.773 123.629 120.570 0.477 0.000 2.466 229 I HA 0.296 4.461 4.170 -0.009 0.000 0.289 229 I C -0.967 175.378 176.117 0.380 0.000 1.026 229 I CA -0.782 60.661 61.300 0.237 0.000 1.078 229 I CB 1.815 39.780 38.000 -0.059 0.000 1.249 229 I HN 0.513 nan 8.210 nan 0.000 0.429 230 L N 5.724 127.146 121.223 0.332 0.000 2.272 230 L HA 0.747 5.082 4.340 -0.009 0.000 0.289 230 L C -0.290 176.669 176.870 0.149 0.000 1.032 230 L CA -0.257 54.730 54.840 0.245 0.000 0.810 230 L CB 1.443 43.532 42.059 0.049 0.000 1.205 230 L HN 0.796 nan 8.230 nan 0.000 0.422 231 A N 4.274 127.218 122.820 0.207 0.000 2.401 231 A HA 0.876 5.191 4.320 -0.009 0.000 0.310 231 A C -1.002 176.683 177.584 0.168 0.000 1.075 231 A CA -0.475 51.640 52.037 0.130 0.000 0.746 231 A CB 1.791 20.851 19.000 0.100 0.000 1.277 231 A HN 0.804 nan 8.150 nan 0.000 0.425 232 A N 1.270 124.180 122.820 0.150 0.000 2.331 232 A HA 0.811 5.126 4.320 -0.009 0.000 0.320 232 A C 0.028 177.644 177.584 0.053 0.000 1.138 232 A CA -0.068 52.053 52.037 0.140 0.000 0.790 232 A CB 0.650 19.776 19.000 0.210 0.000 1.206 232 A HN 1.526 nan 8.150 nan 0.000 0.470 233 T N 0.307 114.880 114.554 0.031 0.000 2.863 233 T HA 0.525 4.870 4.350 -0.009 0.000 0.285 233 T C 0.141 174.809 174.700 -0.053 0.000 1.009 233 T CA -0.634 61.447 62.100 -0.030 0.000 0.989 233 T CB 0.965 69.829 68.868 -0.007 0.000 1.004 233 T HN 0.405 nan 8.240 nan 0.000 0.455 234 L N 2.848 124.010 121.223 -0.101 0.000 3.168 234 L HA 0.145 4.480 4.340 -0.009 0.000 0.253 234 L C 0.519 177.343 176.870 -0.076 0.000 1.384 234 L CA 0.161 54.944 54.840 -0.094 0.000 1.131 234 L CB -0.855 41.128 42.059 -0.126 0.000 1.552 234 L HN 0.789 nan 8.230 nan 0.000 0.431 235 D N -1.380 118.976 120.400 -0.073 0.000 2.837 235 D HA -0.015 4.620 4.640 -0.009 0.000 0.340 235 D C -0.034 176.204 176.300 -0.103 0.000 1.451 235 D CA -0.569 53.389 54.000 -0.070 0.000 0.798 235 D CB -0.190 40.581 40.800 -0.048 0.000 1.169 235 D HN 0.135 nan 8.370 nan 0.000 0.449 236 N N 0.228 118.830 118.700 -0.163 0.000 2.725 236 N HA -0.140 4.595 4.740 -0.009 0.000 0.251 236 N C -0.865 174.479 175.510 -0.277 0.000 1.031 236 N CA 1.211 54.057 53.050 -0.340 0.000 0.720 236 N CB -1.665 36.651 38.487 -0.286 0.000 0.930 236 N HN 0.408 nan 8.380 nan 0.000 0.543 237 T N 0.488 114.976 114.554 -0.110 0.000 2.916 237 T HA 0.653 4.998 4.350 -0.009 0.000 0.305 237 T C 0.032 174.775 174.700 0.072 0.000 1.119 237 T CA -0.552 61.549 62.100 0.002 0.000 1.008 237 T CB 2.530 71.383 68.868 -0.025 0.000 1.129 237 T HN 0.099 nan 8.240 nan 0.000 0.480 238 L N 2.401 123.656 121.223 0.053 0.000 2.362 238 L HA 0.619 4.954 4.340 -0.009 0.000 0.275 238 L C -0.493 176.419 176.870 0.070 0.000 0.998 238 L CA -0.782 54.086 54.840 0.047 0.000 0.820 238 L CB 1.852 43.843 42.059 -0.114 0.000 1.270 238 L HN 0.427 nan 8.230 nan 0.000 0.415 239 K N 3.218 123.692 120.400 0.123 0.000 2.375 239 K HA 0.564 4.879 4.320 -0.009 0.000 0.249 239 K C -1.528 175.178 176.600 0.176 0.000 0.942 239 K CA -0.904 55.418 56.287 0.059 0.000 0.806 239 K CB 2.903 35.424 32.500 0.034 0.000 1.227 239 K HN 0.200 nan 8.250 nan 0.000 0.430 240 L N 3.036 124.292 121.223 0.055 0.000 2.280 240 L HA 0.473 4.808 4.340 -0.009 0.000 0.287 240 L C -1.819 175.121 176.870 0.117 0.000 1.023 240 L CA -0.156 54.805 54.840 0.202 0.000 0.819 240 L CB 0.393 42.573 42.059 0.202 0.000 1.212 240 L HN 0.517 nan 8.230 nan 0.000 0.420 241 W N 3.329 124.748 121.300 0.199 0.000 2.627 241 W HA 0.392 5.047 4.660 -0.010 0.000 0.339 241 W C -0.159 176.527 176.519 0.279 0.000 1.058 241 W CA -0.465 56.990 57.345 0.184 0.000 1.223 241 W CB 1.180 30.710 29.460 0.116 0.000 1.389 241 W HN 0.426 nan 8.180 nan 0.000 0.541 242 D N 2.326 122.992 120.400 0.443 0.000 2.396 242 D HA -0.014 4.621 4.640 -0.009 0.000 0.225 242 D C 0.535 176.973 176.300 0.229 0.000 1.121 242 D CA -0.379 53.768 54.000 0.244 0.000 0.853 242 D CB 0.658 41.537 40.800 0.132 0.000 1.043 242 D HN 0.506 nan 8.370 nan 0.000 0.500 243 Y N 3.203 123.577 120.300 0.123 0.000 2.314 243 Y HA -0.115 4.430 4.550 -0.009 0.000 0.293 243 Y C 2.057 177.981 175.900 0.041 0.000 1.129 243 Y CA 1.378 59.522 58.100 0.074 0.000 1.201 243 Y CB -0.473 37.997 38.460 0.016 0.000 0.999 243 Y HN 0.308 nan 8.280 nan 0.000 0.541 244 S N 0.742 115.934 115.700 -0.846 0.000 2.359 244 S HA -0.246 4.219 4.470 -0.009 0.000 0.224 244 S C 1.768 176.223 174.600 -0.241 0.000 1.035 244 S CA 1.653 59.452 58.200 -0.668 0.000 1.018 244 S CB -0.572 62.318 63.200 -0.518 0.000 0.876 244 S HN 0.612 nan 8.310 nan 0.000 0.448 245 K N 0.889 121.208 120.400 -0.135 0.000 2.305 245 K HA 0.244 4.559 4.320 -0.009 0.000 0.199 245 K C 1.157 177.782 176.600 0.043 0.000 1.047 245 K CA 0.389 56.655 56.287 -0.034 0.000 0.976 245 K CB -0.484 32.008 32.500 -0.013 0.000 0.765 245 K HN 0.596 nan 8.250 nan 0.000 0.474 246 G N 2.163 111.027 108.800 0.107 0.000 2.314 246 G HA2 -0.249 3.706 3.960 -0.009 0.000 0.292 246 G HA3 -0.249 3.706 3.960 -0.009 0.000 0.292 246 G C -0.643 174.453 174.900 0.328 0.000 1.059 246 G CA 0.268 45.500 45.100 0.220 0.000 0.982 246 G HN 0.101 nan 8.290 nan 0.000 0.505 247 K N -0.940 119.646 120.400 0.309 0.000 2.375 247 K HA 0.650 4.965 4.320 -0.009 0.000 0.249 247 K C -0.111 176.456 176.600 -0.055 0.000 0.942 247 K CA -0.765 55.599 56.287 0.129 0.000 0.806 247 K CB 1.795 34.320 32.500 0.042 0.000 1.227 247 K HN 0.398 nan 8.250 nan 0.000 0.430 248 C N 4.938 123.943 119.300 -0.492 0.000 2.281 248 C HA 0.313 4.768 4.460 -0.009 0.000 0.336 248 C C 1.028 175.779 174.990 -0.398 0.000 1.217 248 C CA -0.573 57.934 59.018 -0.851 0.000 1.730 248 C CB -1.465 25.575 27.740 -1.167 0.000 2.338 248 C HN 0.712 nan 8.230 nan 0.000 0.521 249 L N 4.489 125.563 121.223 -0.249 0.000 2.127 249 L HA 0.291 4.626 4.340 -0.009 0.000 0.203 249 L C 1.152 177.903 176.870 -0.199 0.000 1.080 249 L CA 1.725 56.486 54.840 -0.132 0.000 0.768 249 L CB -0.588 41.479 42.059 0.013 0.000 0.924 249 L HN 0.558 nan 8.230 nan 0.000 0.444 250 K N -0.803 119.433 120.400 -0.272 0.000 2.426 250 K HA 0.573 4.888 4.320 -0.009 0.000 0.251 250 K C -0.897 175.350 176.600 -0.587 0.000 0.941 250 K CA -0.244 55.775 56.287 -0.447 0.000 0.808 250 K CB 2.101 34.290 32.500 -0.519 0.000 1.265 250 K HN -0.279 nan 8.250 nan 0.000 0.432 251 T N 2.441 116.590 114.554 -0.676 0.000 2.864 251 T HA 0.459 4.804 4.350 -0.009 0.000 0.299 251 T C -1.118 173.184 174.700 -0.662 0.000 1.011 251 T CA -0.509 61.273 62.100 -0.531 0.000 0.975 251 T CB 0.061 68.744 68.868 -0.308 0.000 0.962 251 T HN 0.225 nan 8.240 nan 0.000 0.448 252 Y N 2.444 122.530 120.300 -0.356 0.000 2.328 252 Y HA 0.597 5.143 4.550 -0.007 0.000 0.337 252 Y C 1.254 176.911 175.900 -0.405 0.000 1.008 252 Y CA -0.801 56.921 58.100 -0.629 0.000 1.129 252 Y CB 1.356 39.032 38.460 -1.307 0.000 1.185 252 Y HN 0.654 nan 8.280 nan 0.000 0.476 253 T N -1.846 112.739 114.554 0.051 0.000 2.669 253 T HA 0.741 5.086 4.350 -0.009 0.000 0.283 253 T C 0.643 175.690 174.700 0.578 0.000 1.019 253 T CA -0.487 61.784 62.100 0.285 0.000 1.039 253 T CB 1.546 70.485 68.868 0.118 0.000 1.374 253 T HN 1.027 nan 8.240 nan 0.000 0.523 254 G N 0.395 109.416 108.800 0.368 0.000 2.231 254 G HA2 -0.085 3.870 3.960 -0.009 0.000 0.206 254 G HA3 -0.085 3.870 3.960 -0.009 0.000 0.206 254 G C 0.152 175.166 174.900 0.190 0.000 0.996 254 G CA 0.320 45.610 45.100 0.317 0.000 0.645 254 G HN 1.401 nan 8.290 nan 0.000 0.498 255 H N -0.038 118.948 119.070 -0.140 0.000 2.850 255 H HA 0.827 5.379 4.556 -0.007 0.000 0.297 255 H C -0.745 174.482 175.328 -0.167 0.000 1.508 255 H CA -0.782 54.971 56.048 -0.492 0.000 1.513 255 H CB 0.978 30.134 29.762 -1.011 0.000 1.803 255 H HN -0.003 nan 8.280 nan 0.000 0.830 256 K N 1.132 121.411 120.400 -0.203 0.000 2.425 256 K HA 0.229 4.544 4.320 -0.009 0.000 0.259 256 K C -0.998 175.536 176.600 -0.111 0.000 0.978 256 K CA -0.531 55.666 56.287 -0.151 0.000 0.883 256 K CB 0.648 33.142 32.500 -0.011 0.000 1.110 256 K HN 0.636 nan 8.250 nan 0.000 0.436 257 N N 2.605 121.199 118.700 -0.178 0.000 2.664 257 N HA 0.127 4.862 4.740 -0.009 0.000 0.268 257 N C -0.514 174.960 175.510 -0.060 0.000 1.222 257 N CA -0.060 52.959 53.050 -0.052 0.000 0.805 257 N CB 0.850 39.333 38.487 -0.007 0.000 1.399 257 N HN 0.527 nan 8.380 nan 0.000 0.547 258 E N 1.018 121.203 120.200 -0.026 0.000 2.568 258 E HA 0.213 4.558 4.350 -0.009 0.000 0.220 258 E C 0.421 176.985 176.600 -0.060 0.000 0.869 258 E CA 0.269 56.642 56.400 -0.046 0.000 1.268 258 E CB 0.912 30.587 29.700 -0.042 0.000 1.252 258 E HN 0.386 nan 8.360 nan 0.000 0.606 259 K N -0.533 119.820 120.400 -0.078 0.000 2.403 259 K HA 0.179 4.493 4.320 -0.009 0.000 0.199 259 K C 0.005 176.374 176.600 -0.384 0.000 1.199 259 K CA 0.367 56.493 56.287 -0.268 0.000 0.924 259 K CB 0.681 32.912 32.500 -0.448 0.000 1.137 259 K HN -0.090 nan 8.250 nan 0.000 0.510 260 Y N -0.332 120.011 120.300 0.071 0.000 2.602 260 Y HA 0.302 4.848 4.550 -0.007 0.000 0.330 260 Y C -0.023 175.935 175.900 0.096 0.000 1.114 260 Y CA -1.515 56.648 58.100 0.106 0.000 1.182 260 Y CB 1.046 39.559 38.460 0.088 0.000 1.305 260 Y HN -0.176 nan 8.280 nan 0.000 0.502 261 C N 4.077 123.581 119.300 0.340 0.000 2.135 261 C HA 0.414 4.869 4.460 -0.009 0.000 0.345 261 C C -0.327 174.718 174.990 0.091 0.000 1.067 261 C CA -0.957 58.195 59.018 0.223 0.000 1.517 261 C CB -2.378 25.624 27.740 0.437 0.000 1.923 261 C HN 0.318 nan 8.230 nan 0.000 0.466 262 I N 3.686 124.294 120.570 0.064 0.000 2.371 262 I HA 0.269 4.434 4.170 -0.009 0.000 0.290 262 I C 0.403 176.403 176.117 -0.196 0.000 1.028 262 I CA -0.306 61.005 61.300 0.018 0.000 1.345 262 I CB -0.131 37.910 38.000 0.069 0.000 1.407 262 I HN 0.358 nan 8.210 nan 0.000 0.501 263 F N 4.159 123.857 119.950 -0.420 0.000 2.490 263 F HA 0.445 4.969 4.527 -0.006 0.000 0.336 263 F C 0.876 176.210 175.800 -0.777 0.000 1.178 263 F CA -0.114 57.258 58.000 -1.046 0.000 1.301 263 F CB 0.499 39.097 39.000 -0.671 0.000 1.175 263 F HN 0.546 nan 8.300 nan 0.000 0.593 264 A N 2.113 124.479 122.820 -0.757 0.000 2.414 264 A HA 0.695 5.010 4.320 -0.009 0.000 0.306 264 A C -0.994 176.548 177.584 -0.070 0.000 1.054 264 A CA -0.900 51.003 52.037 -0.223 0.000 0.724 264 A CB 1.198 20.152 19.000 -0.076 0.000 1.267 264 A HN 0.708 nan 8.150 nan 0.000 0.418 265 N N 0.143 118.813 118.700 -0.049 0.000 2.381 265 N HA 0.622 5.357 4.740 -0.009 0.000 0.294 265 N C -1.696 173.790 175.510 -0.040 0.000 1.216 265 N CA -0.243 52.836 53.050 0.048 0.000 0.803 265 N CB 1.337 39.890 38.487 0.110 0.000 1.372 265 N HN 0.464 nan 8.380 nan 0.000 0.500 266 F N 0.304 120.338 119.950 0.139 0.000 2.411 266 F HA 0.284 4.804 4.527 -0.011 0.000 0.352 266 F C 0.893 176.775 175.800 0.137 0.000 1.123 266 F CA -0.464 57.609 58.000 0.122 0.000 1.044 266 F CB 1.574 40.649 39.000 0.126 0.000 1.135 266 F HN 0.176 nan 8.300 nan 0.000 0.461 267 S N 2.291 118.179 115.700 0.314 0.000 2.508 267 S HA 0.593 5.058 4.470 -0.009 0.000 0.284 267 S C 0.493 175.194 174.600 0.168 0.000 1.192 267 S CA -0.525 57.848 58.200 0.289 0.000 1.070 267 S CB 1.107 64.585 63.200 0.462 0.000 1.004 267 S HN 0.567 nan 8.310 nan 0.000 0.493 268 V N 1.948 121.945 119.914 0.138 0.000 3.245 268 V HA 0.114 4.229 4.120 -0.009 0.000 0.246 268 V C 2.038 178.158 176.094 0.044 0.000 1.487 268 V CA 0.612 62.943 62.300 0.052 0.000 1.154 268 V CB -0.977 30.885 31.823 0.065 0.000 0.971 268 V HN 0.802 nan 8.190 nan 0.000 0.443 269 T N 0.445 115.058 114.554 0.098 0.000 2.620 269 T HA -0.061 4.284 4.350 -0.009 0.000 0.267 269 T C 1.497 176.245 174.700 0.079 0.000 1.044 269 T CA 2.339 64.496 62.100 0.095 0.000 1.161 269 T CB -1.108 67.841 68.868 0.136 0.000 0.862 269 T HN 0.964 nan 8.240 nan 0.000 0.438 270 G N 1.051 109.922 108.800 0.119 0.000 3.411 270 G HA2 0.553 4.508 3.960 -0.009 0.000 0.186 270 G HA3 0.553 4.508 3.960 -0.009 0.000 0.186 270 G C 0.713 175.605 174.900 -0.012 0.000 1.766 270 G CA -0.180 44.986 45.100 0.109 0.000 0.971 270 G HN 0.703 nan 8.290 nan 0.000 0.590 271 G N -0.802 107.955 108.800 -0.070 0.000 2.527 271 G HA2 0.407 4.362 3.960 -0.009 0.000 0.279 271 G HA3 0.407 4.362 3.960 -0.009 0.000 0.279 271 G C -0.336 174.029 174.900 -0.892 0.000 1.374 271 G CA -0.291 44.420 45.100 -0.649 0.000 1.053 271 G HN 0.272 nan 8.290 nan 0.000 0.539 272 K N 0.606 120.336 120.400 -1.116 0.000 2.478 272 K HA 0.232 4.547 4.320 -0.009 0.000 0.236 272 K C -1.247 175.059 176.600 -0.490 0.000 1.021 272 K CA -0.141 55.798 56.287 -0.580 0.000 1.010 272 K CB 0.901 33.234 32.500 -0.278 0.000 1.331 272 K HN 0.511 nan 8.250 nan 0.000 0.470 273 W N 2.418 123.785 121.300 0.112 0.000 2.703 273 W HA 0.556 5.208 4.660 -0.014 0.000 0.359 273 W C 0.215 176.739 176.519 0.008 0.000 1.168 273 W CA -1.145 56.245 57.345 0.075 0.000 1.177 273 W CB 0.831 30.335 29.460 0.075 0.000 1.434 273 W HN 0.034 nan 8.180 nan 0.000 0.618 274 I N 2.281 122.969 120.570 0.198 0.000 2.418 274 I HA 0.375 4.540 4.170 -0.009 0.000 0.287 274 I C -0.603 175.583 176.117 0.116 0.000 1.008 274 I CA -0.979 60.261 61.300 -0.100 0.000 1.104 274 I CB 1.083 38.709 38.000 -0.623 0.000 1.264 274 I HN 0.143 nan 8.210 nan 0.000 0.438 275 V N 4.933 124.874 119.914 0.044 0.000 2.715 275 V HA 0.739 4.854 4.120 -0.009 0.000 0.310 275 V C -0.064 176.043 176.094 0.021 0.000 1.054 275 V CA -0.431 61.888 62.300 0.032 0.000 0.928 275 V CB 2.215 34.013 31.823 -0.042 0.000 1.007 275 V HN 0.858 nan 8.190 nan 0.000 0.437 276 S N 1.787 117.499 115.700 0.020 0.000 2.543 276 S HA 0.696 5.160 4.470 -0.009 0.000 0.274 276 S C -0.147 174.436 174.600 -0.029 0.000 1.149 276 S CA 0.062 58.262 58.200 -0.001 0.000 0.866 276 S CB 1.593 64.818 63.200 0.042 0.000 1.111 276 S HN 1.203 nan 8.310 nan 0.000 0.457 277 G N 1.264 110.050 108.800 -0.024 0.000 2.588 277 G HA2 0.608 4.563 3.960 -0.009 0.000 0.278 277 G HA3 0.608 4.563 3.960 -0.009 0.000 0.278 277 G C -0.185 174.750 174.900 0.058 0.000 1.307 277 G CA 0.031 45.125 45.100 -0.009 0.000 1.016 277 G HN 0.990 nan 8.290 nan 0.000 0.503 278 S N -2.406 113.344 115.700 0.084 0.000 2.688 278 S HA 0.346 4.811 4.470 -0.009 0.000 0.275 278 S C 0.184 174.845 174.600 0.103 0.000 1.175 278 S CA -0.494 57.788 58.200 0.137 0.000 0.818 278 S CB 1.590 64.900 63.200 0.184 0.000 1.157 278 S HN 0.555 nan 8.310 nan 0.000 0.482 279 E N 0.145 120.412 120.200 0.112 0.000 2.474 279 E HA 0.061 4.406 4.350 -0.009 0.000 0.195 279 E C -0.238 176.418 176.600 0.093 0.000 1.039 279 E CA 0.308 56.770 56.400 0.103 0.000 0.881 279 E CB 0.186 29.968 29.700 0.136 0.000 0.970 279 E HN 0.584 nan 8.360 nan 0.000 0.486 280 D N -0.414 120.055 120.400 0.115 0.000 2.395 280 D HA 0.004 4.638 4.640 -0.009 0.000 0.226 280 D C -0.247 176.116 176.300 0.105 0.000 1.146 280 D CA -0.294 53.773 54.000 0.112 0.000 0.830 280 D CB -0.148 40.736 40.800 0.140 0.000 0.958 280 D HN -0.109 nan 8.370 nan 0.000 0.501 281 N N -0.899 117.856 118.700 0.091 0.000 2.863 281 N HA -0.173 4.562 4.740 -0.009 0.000 0.245 281 N C -0.501 175.073 175.510 0.107 0.000 1.001 281 N CA 0.764 53.867 53.050 0.089 0.000 0.901 281 N CB -1.612 36.930 38.487 0.093 0.000 1.124 281 N HN 0.416 nan 8.380 nan 0.000 0.582 282 L N -0.511 120.773 121.223 0.102 0.000 2.335 282 L HA 0.743 5.077 4.340 -0.009 0.000 0.268 282 L C 0.386 177.260 176.870 0.007 0.000 1.016 282 L CA -1.213 53.635 54.840 0.012 0.000 0.805 282 L CB 1.334 43.332 42.059 -0.102 0.000 1.311 282 L HN -0.222 nan 8.230 nan 0.000 0.456 283 V N 0.280 120.069 119.914 -0.208 0.000 2.448 283 V HA 0.367 4.482 4.120 -0.009 0.000 0.295 283 V C -1.034 174.828 176.094 -0.388 0.000 1.025 283 V CA -0.572 61.582 62.300 -0.244 0.000 0.859 283 V CB 1.394 32.938 31.823 -0.465 0.000 0.988 283 V HN 0.340 nan 8.190 nan 0.000 0.431 284 Y N 4.715 124.719 120.300 -0.493 0.000 2.387 284 Y HA 0.717 5.263 4.550 -0.007 0.000 0.330 284 Y C -0.077 175.379 175.900 -0.741 0.000 1.133 284 Y CA -1.155 56.484 58.100 -0.768 0.000 1.152 284 Y CB 1.646 39.369 38.460 -1.228 0.000 1.215 284 Y HN 0.432 nan 8.280 nan 0.000 0.466 285 I N 2.657 122.835 120.570 -0.654 0.000 2.466 285 I HA 0.303 4.468 4.170 -0.009 0.000 0.289 285 I C -1.078 174.822 176.117 -0.361 0.000 1.026 285 I CA -0.898 60.141 61.300 -0.434 0.000 1.078 285 I CB 1.090 38.752 38.000 -0.564 0.000 1.249 285 I HN 0.429 nan 8.210 nan 0.000 0.429 286 W N 3.256 124.526 121.300 -0.050 0.000 2.706 286 W HA 0.383 5.038 4.660 -0.007 0.000 0.346 286 W C 0.009 176.700 176.519 0.287 0.000 1.071 286 W CA -0.814 56.574 57.345 0.071 0.000 1.206 286 W CB 1.844 31.321 29.460 0.028 0.000 1.413 286 W HN 0.404 nan 8.180 nan 0.000 0.542 287 N N 1.798 120.872 118.700 0.623 0.000 2.470 287 N HA 0.082 4.817 4.740 -0.009 0.000 0.268 287 N C 0.991 176.760 175.510 0.432 0.000 1.136 287 N CA -0.061 53.347 53.050 0.596 0.000 0.961 287 N CB 1.030 39.790 38.487 0.456 0.000 1.067 287 N HN 0.508 nan 8.380 nan 0.000 0.468 288 L N 2.804 124.199 121.223 0.287 0.000 2.042 288 L HA -0.195 4.139 4.340 -0.009 0.000 0.210 288 L C 1.921 178.957 176.870 0.275 0.000 1.076 288 L CA 1.360 56.350 54.840 0.250 0.000 0.749 288 L CB -0.146 41.989 42.059 0.126 0.000 0.893 288 L HN 0.723 nan 8.230 nan 0.000 0.432 289 Q N -0.752 119.148 119.800 0.166 0.000 2.033 289 Q HA -0.131 4.203 4.340 -0.009 0.000 0.196 289 Q C 2.252 178.317 176.000 0.108 0.000 0.970 289 Q CA 2.149 58.016 55.803 0.106 0.000 0.828 289 Q CB -0.348 28.428 28.738 0.063 0.000 0.895 289 Q HN 0.658 nan 8.270 nan 0.000 0.440 290 T N -2.424 112.220 114.554 0.150 0.000 3.088 290 T HA 0.074 4.419 4.350 -0.009 0.000 0.259 290 T C 0.612 175.404 174.700 0.152 0.000 1.122 290 T CA 0.499 62.678 62.100 0.132 0.000 1.095 290 T CB 0.119 69.073 68.868 0.144 0.000 0.930 290 T HN 0.327 nan 8.240 nan 0.000 0.508 291 K N 0.527 121.081 120.400 0.256 0.000 3.349 291 K HA -0.163 4.151 4.320 -0.009 0.000 0.310 291 K C -0.452 176.396 176.600 0.413 0.000 1.267 291 K CA 1.086 57.546 56.287 0.289 0.000 0.920 291 K CB -1.635 30.809 32.500 -0.094 0.000 1.240 291 K HN 0.650 nan 8.250 nan 0.000 0.453 292 E N 0.857 121.284 120.200 0.379 0.000 2.301 292 E HA 0.290 4.635 4.350 -0.009 0.000 0.275 292 E C 0.258 177.090 176.600 0.388 0.000 1.030 292 E CA -0.533 56.070 56.400 0.338 0.000 0.852 292 E CB 0.971 30.795 29.700 0.208 0.000 1.060 292 E HN 0.127 nan 8.360 nan 0.000 0.401 293 I N 2.841 123.560 120.570 0.249 0.000 2.648 293 I HA -0.083 4.081 4.170 -0.009 0.000 0.284 293 I C 1.317 177.376 176.117 -0.097 0.000 1.153 293 I CA 0.099 61.332 61.300 -0.111 0.000 1.426 293 I CB 0.656 38.515 38.000 -0.236 0.000 1.381 293 I HN 0.475 nan 8.210 nan 0.000 0.571 294 V N 1.800 121.587 119.914 -0.211 0.000 3.570 294 V HA 0.284 4.399 4.120 -0.009 0.000 0.257 294 V C 0.191 176.093 176.094 -0.321 0.000 1.272 294 V CA 0.175 62.337 62.300 -0.229 0.000 1.079 294 V CB 0.088 31.712 31.823 -0.331 0.000 0.829 294 V HN 0.897 nan 8.190 nan 0.000 0.454 295 Q N 0.297 119.849 119.800 -0.414 0.000 2.545 295 Q HA 0.487 4.822 4.340 -0.009 0.000 0.273 295 Q C -1.986 173.695 176.000 -0.531 0.000 0.975 295 Q CA -0.640 54.919 55.803 -0.407 0.000 0.876 295 Q CB 2.218 30.734 28.738 -0.369 0.000 1.472 295 Q HN 0.402 nan 8.270 nan 0.000 0.389 296 K N 3.148 123.241 120.400 -0.511 0.000 2.604 296 K HA 0.334 4.649 4.320 -0.009 0.000 0.247 296 K C -1.376 174.920 176.600 -0.507 0.000 0.956 296 K CA -0.809 55.083 56.287 -0.658 0.000 0.896 296 K CB 1.256 33.293 32.500 -0.772 0.000 1.131 296 K HN 0.403 nan 8.250 nan 0.000 0.440 297 L N 3.091 123.957 121.223 -0.594 0.000 2.369 297 L HA 0.169 4.503 4.340 -0.009 0.000 0.279 297 L C 0.438 177.050 176.870 -0.429 0.000 1.108 297 L CA 0.542 54.971 54.840 -0.685 0.000 0.852 297 L CB 0.402 41.615 42.059 -1.411 0.000 1.169 297 L HN 0.542 nan 8.230 nan 0.000 0.452 298 Q N 1.688 121.399 119.800 -0.148 0.000 2.256 298 Q HA 0.596 4.931 4.340 -0.009 0.000 0.257 298 Q C 0.422 176.561 176.000 0.231 0.000 0.936 298 Q CA 0.373 56.187 55.803 0.018 0.000 0.903 298 Q CB 1.363 30.096 28.738 -0.009 0.000 1.263 298 Q HN 0.831 nan 8.270 nan 0.000 0.440 299 G N 2.653 111.566 108.800 0.189 0.000 3.847 299 G HA2 -0.075 3.880 3.960 -0.009 0.000 0.189 299 G HA3 -0.075 3.880 3.960 -0.009 0.000 0.189 299 G C -0.212 174.682 174.900 -0.011 0.000 0.907 299 G CA -0.465 44.700 45.100 0.108 0.000 0.893 299 G HN 0.644 nan 8.290 nan 0.000 0.379 300 H N 1.365 120.526 119.070 0.152 0.000 2.690 300 H HA 0.414 4.966 4.556 -0.008 0.000 0.365 300 H C 0.866 176.222 175.328 0.047 0.000 1.142 300 H CA 1.384 57.483 56.048 0.085 0.000 1.417 300 H CB 1.599 31.412 29.762 0.085 0.000 1.446 300 H HN 0.258 nan 8.280 nan 0.000 0.599 301 T N -1.160 113.493 114.554 0.165 0.000 3.266 301 T HA 0.226 4.570 4.350 -0.009 0.000 0.278 301 T C -0.200 174.543 174.700 0.071 0.000 1.010 301 T CA -0.572 61.582 62.100 0.090 0.000 0.909 301 T CB -0.059 68.843 68.868 0.056 0.000 1.122 301 T HN 0.507 nan 8.240 nan 0.000 0.536 302 D N -0.133 120.312 120.400 0.075 0.000 2.728 302 D HA 0.243 4.878 4.640 -0.009 0.000 0.249 302 D C -0.659 175.625 176.300 -0.027 0.000 1.225 302 D CA -0.578 53.432 54.000 0.017 0.000 0.748 302 D CB 1.580 42.376 40.800 -0.007 0.000 1.326 302 D HN 0.010 nan 8.370 nan 0.000 0.426 303 V N 1.049 120.923 119.914 -0.067 0.000 2.839 303 V HA -0.025 4.090 4.120 -0.009 0.000 0.296 303 V C 0.481 176.472 176.094 -0.171 0.000 1.239 303 V CA 0.235 62.469 62.300 -0.110 0.000 1.349 303 V CB 0.187 31.873 31.823 -0.229 0.000 0.852 303 V HN 0.360 nan 8.190 nan 0.000 0.504 304 V N 7.134 126.965 119.914 -0.138 0.000 2.304 304 V HA 0.210 4.324 4.120 -0.009 0.000 0.262 304 V C 0.993 177.009 176.094 -0.131 0.000 1.061 304 V CA 0.125 62.298 62.300 -0.213 0.000 0.872 304 V CB 0.700 32.420 31.823 -0.172 0.000 1.077 304 V HN 0.855 nan 8.190 nan 0.000 0.480 305 I N 2.887 123.368 120.570 -0.149 0.000 2.617 305 I HA 0.052 4.217 4.170 -0.009 0.000 0.256 305 I C 1.035 177.183 176.117 0.052 0.000 1.167 305 I CA 0.919 62.187 61.300 -0.055 0.000 1.469 305 I CB 0.598 38.547 38.000 -0.084 0.000 1.098 305 I HN 0.639 nan 8.210 nan 0.000 0.436 306 S N -0.508 115.171 115.700 -0.035 0.000 2.548 306 S HA 0.541 5.006 4.470 -0.009 0.000 0.276 306 S C -0.406 174.109 174.600 -0.143 0.000 1.129 306 S CA -0.423 57.737 58.200 -0.067 0.000 0.931 306 S CB 1.403 64.461 63.200 -0.237 0.000 1.068 306 S HN 0.289 nan 8.310 nan 0.000 0.480 307 T N 0.911 115.376 114.554 -0.147 0.000 2.906 307 T HA 0.938 5.283 4.350 -0.009 0.000 0.295 307 T C -0.550 174.077 174.700 -0.121 0.000 1.075 307 T CA -0.741 61.293 62.100 -0.111 0.000 1.005 307 T CB 1.532 70.349 68.868 -0.085 0.000 1.136 307 T HN 1.293 nan 8.240 nan 0.000 0.498 308 A N 0.258 123.055 122.820 -0.039 0.000 2.574 308 A HA 0.685 5.000 4.320 -0.009 0.000 0.297 308 A C -0.821 176.962 177.584 0.331 0.000 1.062 308 A CA -0.877 51.193 52.037 0.055 0.000 0.686 308 A CB 1.138 20.040 19.000 -0.164 0.000 1.285 308 A HN 1.074 nan 8.150 nan 0.000 0.403 309 C N 1.266 120.799 119.300 0.388 0.000 2.322 309 C HA 0.581 5.036 4.460 -0.009 0.000 0.324 309 C C 0.489 175.666 174.990 0.312 0.000 1.284 309 C CA -0.195 59.047 59.018 0.375 0.000 1.606 309 C CB -0.013 27.880 27.740 0.255 0.000 2.251 309 C HN 1.032 nan 8.230 nan 0.000 0.502 310 H N 5.747 124.731 119.070 -0.143 0.000 3.001 310 H HA 0.080 4.640 4.556 0.006 0.000 0.334 310 H C -1.032 174.171 175.328 -0.209 0.000 1.034 310 H CA -0.243 55.396 56.048 -0.682 0.000 1.420 310 H CB 0.960 30.264 29.762 -0.763 0.000 1.405 310 H HN 0.461 nan 8.280 nan 0.000 0.593 311 P HA -0.172 nan 4.420 nan 0.000 0.218 311 P C 0.699 177.934 177.300 -0.107 0.000 1.148 311 P CA 2.268 65.191 63.100 -0.296 0.000 0.822 311 P CB 0.413 31.905 31.700 -0.348 0.000 0.784 312 T N -6.414 108.155 114.554 0.024 0.000 2.966 312 T HA 0.189 4.534 4.350 -0.009 0.000 0.254 312 T C 0.652 175.496 174.700 0.241 0.000 0.961 312 T CA -0.215 61.984 62.100 0.165 0.000 0.915 312 T CB 0.297 69.245 68.868 0.133 0.000 1.186 312 T HN -0.106 nan 8.240 nan 0.000 0.505 313 E N 2.302 122.754 120.200 0.419 0.000 2.221 313 E HA 0.415 4.760 4.350 -0.009 0.000 0.268 313 E C -0.876 175.789 176.600 0.108 0.000 0.933 313 E CA -0.755 55.709 56.400 0.105 0.000 0.809 313 E CB 1.100 30.726 29.700 -0.124 0.000 1.190 313 E HN 0.156 nan 8.360 nan 0.000 0.406 314 N N 2.284 121.043 118.700 0.099 0.000 2.605 314 N HA 0.124 4.859 4.740 -0.009 0.000 0.282 314 N C -0.481 175.185 175.510 0.261 0.000 1.206 314 N CA 0.282 53.449 53.050 0.196 0.000 1.074 314 N CB -0.140 38.393 38.487 0.078 0.000 1.434 314 N HN 0.258 nan 8.380 nan 0.000 0.506 315 I N 1.967 122.698 120.570 0.267 0.000 2.498 315 I HA 0.469 4.634 4.170 -0.009 0.000 0.290 315 I C 0.257 176.610 176.117 0.393 0.000 1.032 315 I CA -0.578 60.891 61.300 0.281 0.000 1.073 315 I CB 1.667 39.631 38.000 -0.061 0.000 1.251 315 I HN 0.032 nan 8.210 nan 0.000 0.426 316 I N 4.112 124.963 120.570 0.469 0.000 2.530 316 I HA 0.669 4.834 4.170 -0.009 0.000 0.297 316 I C 0.028 176.447 176.117 0.504 0.000 1.011 316 I CA -0.719 60.798 61.300 0.363 0.000 1.107 316 I CB 2.362 40.313 38.000 -0.081 0.000 1.285 316 I HN 0.711 nan 8.210 nan 0.000 0.436 317 A N 4.337 127.361 122.820 0.340 0.000 2.311 317 A HA 0.712 5.027 4.320 -0.009 0.000 0.306 317 A C -0.396 177.233 177.584 0.075 0.000 1.189 317 A CA -0.470 51.654 52.037 0.144 0.000 0.791 317 A CB 0.980 19.788 19.000 -0.321 0.000 1.172 317 A HN 0.685 nan 8.150 nan 0.000 0.481 318 S N 1.251 117.087 115.700 0.226 0.000 2.537 318 S HA 0.885 5.350 4.470 -0.009 0.000 0.301 318 S C -0.268 174.368 174.600 0.059 0.000 1.092 318 S CA -0.161 58.130 58.200 0.150 0.000 1.048 318 S CB 1.860 65.269 63.200 0.349 0.000 1.053 318 S HN 1.885 nan 8.310 nan 0.000 0.501 319 A N 1.252 123.987 122.820 -0.141 0.000 2.393 319 A HA 0.904 5.219 4.320 -0.009 0.000 0.306 319 A C -0.110 177.289 177.584 -0.309 0.000 1.050 319 A CA -0.683 51.249 52.037 -0.174 0.000 0.724 319 A CB 1.190 20.107 19.000 -0.139 0.000 1.248 319 A HN 1.499 nan 8.150 nan 0.000 0.424 320 A N 1.778 124.423 122.820 -0.292 0.000 2.261 320 A HA 0.831 5.146 4.320 -0.009 0.000 0.323 320 A C -0.043 177.449 177.584 -0.154 0.000 1.107 320 A CA -0.616 51.261 52.037 -0.266 0.000 0.883 320 A CB 0.429 19.317 19.000 -0.187 0.000 1.251 320 A HN 0.864 nan 8.150 nan 0.000 0.502 321 L N 0.347 121.474 121.223 -0.160 0.000 2.479 321 L HA 0.190 4.524 4.340 -0.009 0.000 0.249 321 L C 2.168 178.994 176.870 -0.074 0.000 1.178 321 L CA -0.471 54.281 54.840 -0.147 0.000 0.811 321 L CB 0.334 42.252 42.059 -0.236 0.000 1.187 321 L HN 1.047 nan 8.230 nan 0.000 0.480 322 E N 0.342 120.507 120.200 -0.057 0.000 2.208 322 E HA -0.335 4.010 4.350 -0.009 0.000 0.202 322 E C 1.170 177.767 176.600 -0.006 0.000 1.014 322 E CA 2.182 58.570 56.400 -0.021 0.000 0.819 322 E CB -0.568 29.126 29.700 -0.010 0.000 0.735 322 E HN 0.648 nan 8.360 nan 0.000 0.469 323 N N 0.965 119.660 118.700 -0.010 0.000 2.364 323 N HA -0.119 4.616 4.740 -0.009 0.000 0.183 323 N C 1.338 176.857 175.510 0.016 0.000 1.022 323 N CA 1.572 54.625 53.050 0.005 0.000 0.883 323 N CB -0.060 38.431 38.487 0.006 0.000 0.965 323 N HN 0.405 nan 8.380 nan 0.000 0.438 324 D N -0.528 119.882 120.400 0.017 0.000 2.856 324 D HA 0.049 4.684 4.640 -0.009 0.000 0.283 324 D C 0.108 176.436 176.300 0.047 0.000 1.051 324 D CA 0.558 54.586 54.000 0.046 0.000 0.965 324 D CB 0.374 41.224 40.800 0.083 0.000 1.201 324 D HN -0.062 nan 8.370 nan 0.000 0.474 325 K N 0.214 120.633 120.400 0.033 0.000 3.407 325 K HA -0.143 4.172 4.320 -0.009 0.000 0.312 325 K C 0.005 176.648 176.600 0.070 0.000 1.302 325 K CA 1.106 57.420 56.287 0.045 0.000 0.931 325 K CB -2.162 30.369 32.500 0.053 0.000 1.257 325 K HN 0.489 nan 8.250 nan 0.000 0.454 326 T N -1.805 112.797 114.554 0.080 0.000 2.927 326 T HA 0.803 5.148 4.350 -0.009 0.000 0.286 326 T C 0.013 174.765 174.700 0.086 0.000 1.040 326 T CA -1.042 61.096 62.100 0.065 0.000 1.010 326 T CB 2.065 70.955 68.868 0.037 0.000 1.177 326 T HN 0.144 nan 8.240 nan 0.000 0.546 327 I N 0.650 121.202 120.570 -0.030 0.000 2.498 327 I HA 0.490 4.655 4.170 -0.009 0.000 0.290 327 I C -0.355 175.711 176.117 -0.084 0.000 1.032 327 I CA -0.894 60.371 61.300 -0.058 0.000 1.073 327 I CB 2.204 40.015 38.000 -0.313 0.000 1.251 327 I HN 0.537 nan 8.210 nan 0.000 0.426 328 K N 6.268 126.683 120.400 0.026 0.000 2.316 328 K HA 0.699 5.014 4.320 -0.009 0.000 0.251 328 K C -1.346 175.156 176.600 -0.163 0.000 0.934 328 K CA -0.598 55.561 56.287 -0.214 0.000 0.802 328 K CB 2.482 34.679 32.500 -0.505 0.000 1.171 328 K HN 0.434 nan 8.250 nan 0.000 0.426 329 L N 3.166 124.235 121.223 -0.255 0.000 2.305 329 L HA 0.493 4.828 4.340 -0.009 0.000 0.284 329 L C -1.339 175.471 176.870 -0.100 0.000 1.013 329 L CA -0.753 54.105 54.840 0.030 0.000 0.819 329 L CB 0.695 42.886 42.059 0.221 0.000 1.227 329 L HN 0.515 nan 8.230 nan 0.000 0.417 330 W N 3.269 124.682 121.300 0.188 0.000 2.475 330 W HA 0.602 5.254 4.660 -0.014 0.000 0.317 330 W C -0.319 176.400 176.519 0.332 0.000 1.046 330 W CA -0.828 56.644 57.345 0.211 0.000 1.215 330 W CB 0.986 30.559 29.460 0.188 0.000 1.335 330 W HN 0.215 nan 8.180 nan 0.000 0.471 331 K N 1.994 122.623 120.400 0.382 0.000 2.207 331 K HA 0.744 5.058 4.320 -0.009 0.000 0.255 331 K C -0.071 176.490 176.600 -0.064 0.000 0.941 331 K CA -0.638 55.763 56.287 0.189 0.000 0.825 331 K CB 1.836 34.401 32.500 0.108 0.000 1.119 331 K HN 0.471 nan 8.250 nan 0.000 0.430 332 S N 0.307 115.796 115.700 -0.353 0.000 2.661 332 S HA 0.490 4.955 4.470 -0.009 0.000 0.285 332 S C -0.834 173.603 174.600 -0.271 0.000 1.138 332 S CA -1.086 56.790 58.200 -0.539 0.000 0.855 332 S CB 1.593 63.965 63.200 -1.380 0.000 1.136 332 S HN 0.403 nan 8.310 nan 0.000 0.484 333 D N 0.000 120.286 120.400 -0.190 0.000 6.856 333 D HA 0.000 4.635 4.640 -0.009 0.000 0.175 333 D CA 0.000 53.948 54.000 -0.087 0.000 0.868 333 D CB 0.000 40.766 40.800 -0.056 0.000 0.688 333 D HN 0.000 nan 8.370 nan 0.000 0.683