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 3ffs_1_A DATA FIRST_RESID 3 DATA SEQUENCE TKNIGKGLTF EDILLVPNYS EVLPREVSLE TKLTKNVSLK IPLISSAMDT DATA SEQUENCE VTEHLMAVGM ARLGGIGIIH KNMDMESQVN EVLKVKNWIX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX AYSNENLDNK GRLRVGAAIG VNXIERAKLL DATA SEQUENCE VEAGVDVIVL DSAHGHSLNI IRTLKEIKSK MNIDVIVGNV VTEEATKELI DATA SEQUENCE ENGADGIKVG IXXXXXXXXX IVAGVGVPQI TAIEKCSSVA SKFGIPIIAD DATA SEQUENCE GGIRYSGDIG KALAVGASSV MIGSILAGTE ESPGEKELIG DTVYKYXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XRVKYKGEME GVVYQLVGGL DATA SEQUENCE RSCMGYLGSA SIEELWKKSS YVEITTS 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.699 174.700 -0.002 0.000 1.109 3 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 3 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 4 K N 2.189 122.587 120.400 -0.003 0.000 2.025 4 K HA -0.030 4.290 4.320 -0.000 0.000 0.207 4 K C 1.046 177.644 176.600 -0.005 0.000 1.049 4 K CA 0.396 56.680 56.287 -0.004 0.000 0.933 4 K CB -0.443 32.054 32.500 -0.005 0.000 0.714 4 K HN 0.535 nan 8.250 nan 0.000 0.438 5 N N 2.430 121.127 118.700 -0.005 0.000 2.386 5 N HA -0.076 4.664 4.740 -0.000 0.000 0.273 5 N C 0.806 176.313 175.510 -0.005 0.000 1.331 5 N CA 0.095 53.142 53.050 -0.006 0.000 0.891 5 N CB 0.375 38.859 38.487 -0.006 0.000 1.139 5 N HN 0.194 nan 8.380 nan 0.000 0.487 6 I N 2.252 122.819 120.570 -0.006 0.000 3.627 6 I HA 0.413 4.583 4.170 -0.000 0.000 0.221 6 I C 1.292 177.406 176.117 -0.005 0.000 1.024 6 I CA -0.124 61.173 61.300 -0.005 0.000 1.456 6 I CB -0.788 37.209 38.000 -0.005 0.000 1.325 6 I HN 0.307 nan 8.210 nan 0.000 0.426 7 G N -0.104 108.692 108.800 -0.007 0.000 2.795 7 G HA2 0.636 4.596 3.960 -0.000 0.000 0.267 7 G HA3 0.636 4.596 3.960 -0.000 0.000 0.267 7 G C -1.016 173.880 174.900 -0.007 0.000 1.362 7 G CA -0.194 44.903 45.100 -0.005 0.000 1.048 7 G HN 0.662 nan 8.290 nan 0.000 0.547 8 K N -0.595 119.802 120.400 -0.005 0.000 2.183 8 K HA 0.715 5.035 4.320 -0.000 0.000 0.274 8 K C 0.361 176.954 176.600 -0.012 0.000 1.009 8 K CA -0.144 56.139 56.287 -0.007 0.000 0.888 8 K CB 1.083 33.582 32.500 -0.001 0.000 1.078 8 K HN 1.208 nan 8.250 nan 0.000 0.459 9 G N 0.872 109.657 108.800 -0.024 0.000 2.400 9 G HA2 0.599 4.559 3.960 -0.000 0.000 0.301 9 G HA3 0.599 4.559 3.960 -0.000 0.000 0.301 9 G C -0.794 174.074 174.900 -0.053 0.000 1.154 9 G CA -0.416 44.659 45.100 -0.042 0.000 0.852 9 G HN 0.515 nan 8.290 nan 0.000 0.511 10 L N 0.667 121.839 121.223 -0.084 0.000 2.386 10 L HA 0.528 4.868 4.340 -0.000 0.000 0.271 10 L C 0.514 177.261 176.870 -0.205 0.000 0.993 10 L CA -0.479 54.295 54.840 -0.111 0.000 0.819 10 L CB 2.483 44.490 42.059 -0.087 0.000 1.294 10 L HN 0.461 nan 8.230 nan 0.000 0.414 11 T N 0.567 115.002 114.554 -0.198 0.000 2.923 11 T HA 0.399 4.749 4.350 -0.000 0.000 0.281 11 T C 1.215 175.759 174.700 -0.259 0.000 0.995 11 T CA -0.270 61.649 62.100 -0.302 0.000 0.985 11 T CB 0.728 69.493 68.868 -0.172 0.000 1.114 11 T HN 0.311 nan 8.240 nan 0.000 0.548 12 F N 0.568 120.472 119.950 -0.076 0.000 2.091 12 F HA -0.141 4.386 4.527 -0.000 0.000 0.299 12 F C 2.581 178.358 175.800 -0.039 0.000 1.103 12 F CA 1.124 59.083 58.000 -0.070 0.000 1.228 12 F CB -0.296 38.671 39.000 -0.055 0.000 0.984 12 F HN 0.595 nan 8.300 nan 0.000 0.477 13 E N 0.042 120.332 120.200 0.149 0.000 2.333 13 E HA -0.186 4.164 4.350 -0.000 0.000 0.198 13 E C 1.125 177.756 176.600 0.053 0.000 1.007 13 E CA 1.101 57.561 56.400 0.100 0.000 0.845 13 E CB -0.376 29.372 29.700 0.081 0.000 0.766 13 E HN 0.598 nan 8.360 nan 0.000 0.507 14 D N 0.773 121.183 120.400 0.016 0.000 2.349 14 D HA 0.055 4.695 4.640 -0.000 0.000 0.215 14 D C 0.973 177.289 176.300 0.027 0.000 1.016 14 D CA 0.359 54.364 54.000 0.009 0.000 0.870 14 D CB 0.385 41.174 40.800 -0.018 0.000 0.917 14 D HN 0.270 nan 8.370 nan 0.000 0.524 15 I N -2.254 118.331 120.570 0.024 0.000 2.865 15 I HA 0.469 4.639 4.170 -0.000 0.000 0.302 15 I C -1.604 174.552 176.117 0.066 0.000 1.140 15 I CA -1.036 60.294 61.300 0.049 0.000 1.021 15 I CB 2.368 40.309 38.000 -0.098 0.000 1.233 15 I HN -0.358 nan 8.210 nan 0.000 0.427 16 L N 5.303 126.585 121.223 0.099 0.000 2.385 16 L HA 0.554 4.893 4.340 -0.000 0.000 0.273 16 L C -0.573 176.365 176.870 0.113 0.000 0.990 16 L CA -0.748 54.136 54.840 0.074 0.000 0.821 16 L CB 2.095 44.175 42.059 0.036 0.000 1.279 16 L HN 0.587 nan 8.230 nan 0.000 0.412 17 L N 2.991 124.269 121.223 0.091 0.000 2.452 17 L HA 0.305 4.645 4.340 -0.000 0.000 0.267 17 L C -0.343 176.568 176.870 0.068 0.000 1.188 17 L CA -0.487 54.425 54.840 0.119 0.000 0.821 17 L CB 0.943 43.062 42.059 0.100 0.000 1.102 17 L HN 0.263 nan 8.230 nan 0.000 0.470 18 V N 2.644 122.608 119.914 0.084 0.000 2.384 18 V HA 0.300 4.420 4.120 -0.000 0.000 0.287 18 V C -2.127 174.004 176.094 0.062 0.000 1.020 18 V CA -1.745 60.587 62.300 0.054 0.000 0.850 18 V CB 1.356 33.207 31.823 0.047 0.000 0.987 18 V HN 0.616 nan 8.190 nan 0.000 0.436 19 P HA 0.220 nan 4.420 nan 0.000 0.271 19 P C -0.636 176.721 177.300 0.095 0.000 1.216 19 P CA -0.044 63.115 63.100 0.098 0.000 0.771 19 P CB 0.435 32.206 31.700 0.118 0.000 0.864 20 N N 1.574 120.336 118.700 0.102 0.000 2.653 20 N HA 0.217 4.957 4.740 -0.000 0.000 0.294 20 N C -0.738 174.846 175.510 0.122 0.000 1.305 20 N CA -0.829 52.288 53.050 0.111 0.000 0.827 20 N CB 0.690 39.240 38.487 0.105 0.000 1.415 20 N HN 0.280 nan 8.380 nan 0.000 0.546 21 Y N 0.634 120.955 120.300 0.035 0.000 2.717 21 Y HA 0.028 4.578 4.550 -0.000 0.000 0.330 21 Y C -0.164 175.749 175.900 0.021 0.000 1.217 21 Y CA 0.709 58.824 58.100 0.025 0.000 1.506 21 Y CB 0.456 38.927 38.460 0.017 0.000 1.268 21 Y HN 0.482 nan 8.280 nan 0.000 0.561 22 S N 4.764 120.013 115.700 -0.752 0.000 2.594 22 S HA 0.299 4.769 4.470 -0.000 0.000 0.296 22 S C -0.021 174.189 174.600 -0.649 0.000 1.124 22 S CA -0.678 57.192 58.200 -0.549 0.000 1.011 22 S CB 1.357 64.404 63.200 -0.255 0.000 1.016 22 S HN 0.919 nan 8.310 nan 0.000 0.485 23 E N 1.774 121.709 120.200 -0.442 0.000 2.340 23 E HA 0.138 4.488 4.350 -0.000 0.000 0.198 23 E C 0.236 176.744 176.600 -0.154 0.000 0.961 23 E CA 0.262 56.505 56.400 -0.261 0.000 0.905 23 E CB 0.790 30.411 29.700 -0.132 0.000 0.884 23 E HN 0.617 nan 8.360 nan 0.000 0.491 24 V N 0.133 119.962 119.914 -0.141 0.000 2.532 24 V HA 0.346 4.466 4.120 -0.000 0.000 0.295 24 V C -0.033 175.998 176.094 -0.106 0.000 1.041 24 V CA -1.121 61.119 62.300 -0.099 0.000 0.926 24 V CB 1.506 33.285 31.823 -0.074 0.000 0.992 24 V HN -0.059 nan 8.190 nan 0.000 0.457 25 L N 4.964 126.134 121.223 -0.089 0.000 2.395 25 L HA 0.369 4.709 4.340 -0.000 0.000 0.269 25 L C -1.090 175.730 176.870 -0.084 0.000 1.133 25 L CA -1.532 53.253 54.840 -0.092 0.000 0.812 25 L CB 1.049 43.064 42.059 -0.073 0.000 1.125 25 L HN 0.482 nan 8.230 nan 0.000 0.452 26 P HA -0.211 nan 4.420 nan 0.000 0.218 26 P C 1.217 178.485 177.300 -0.054 0.000 1.152 26 P CA 1.717 64.772 63.100 -0.075 0.000 0.857 26 P CB 0.102 31.752 31.700 -0.083 0.000 0.787 27 R N -0.459 120.010 120.500 -0.051 0.000 2.236 27 R HA 0.061 4.401 4.340 -0.000 0.000 0.208 27 R C 1.538 177.815 176.300 -0.038 0.000 1.036 27 R CA 0.953 57.029 56.100 -0.040 0.000 1.001 27 R CB -0.705 29.573 30.300 -0.036 0.000 0.896 27 R HN 0.206 nan 8.270 nan 0.000 0.464 28 E N 1.180 121.354 120.200 -0.043 0.000 2.481 28 E HA 0.112 4.462 4.350 -0.000 0.000 0.198 28 E C -0.337 176.239 176.600 -0.040 0.000 1.027 28 E CA -0.145 56.232 56.400 -0.039 0.000 0.900 28 E CB 0.926 30.601 29.700 -0.041 0.000 0.993 28 E HN 0.055 nan 8.360 nan 0.000 0.482 29 V N 1.568 121.457 119.914 -0.042 0.000 2.686 29 V HA 0.027 4.147 4.120 -0.000 0.000 0.295 29 V C 0.449 176.518 176.094 -0.041 0.000 1.055 29 V CA -0.128 62.146 62.300 -0.043 0.000 1.050 29 V CB 1.543 33.341 31.823 -0.042 0.000 0.984 29 V HN 0.016 nan 8.190 nan 0.000 0.482 30 S N 4.078 119.750 115.700 -0.046 0.000 2.457 30 S HA 0.493 4.963 4.470 -0.000 0.000 0.289 30 S C 0.183 174.751 174.600 -0.054 0.000 1.163 30 S CA -0.715 57.457 58.200 -0.047 0.000 1.078 30 S CB 0.405 63.575 63.200 -0.049 0.000 0.987 30 S HN 0.591 nan 8.310 nan 0.000 0.482 31 L N 4.027 125.223 121.223 -0.045 0.000 2.872 31 L HA 0.346 4.686 4.340 -0.000 0.000 0.245 31 L C 0.507 177.351 176.870 -0.044 0.000 1.211 31 L CA -0.140 54.673 54.840 -0.044 0.000 1.013 31 L CB -0.143 41.897 42.059 -0.031 0.000 1.326 31 L HN 0.623 nan 8.230 nan 0.000 0.525 32 E N 0.799 120.968 120.200 -0.051 0.000 2.373 32 E HA 0.276 4.626 4.350 -0.000 0.000 0.267 32 E C -0.032 176.530 176.600 -0.064 0.000 1.032 32 E CA 0.225 56.596 56.400 -0.047 0.000 0.889 32 E CB 1.995 31.669 29.700 -0.044 0.000 0.984 32 E HN -0.004 nan 8.360 nan 0.000 0.425 33 T N 1.414 115.942 114.554 -0.042 0.000 2.598 33 T HA 0.390 4.740 4.350 -0.000 0.000 0.289 33 T C -1.516 173.182 174.700 -0.004 0.000 1.056 33 T CA -0.741 61.336 62.100 -0.038 0.000 1.088 33 T CB 1.234 70.095 68.868 -0.012 0.000 1.519 33 T HN 0.304 nan 8.240 nan 0.000 0.488 34 K N 0.994 121.413 120.400 0.032 0.000 2.371 34 K HA 0.573 4.893 4.320 -0.000 0.000 0.251 34 K C 0.095 176.730 176.600 0.058 0.000 0.934 34 K CA -0.615 55.699 56.287 0.045 0.000 0.798 34 K CB 2.154 34.691 32.500 0.063 0.000 1.204 34 K HN 0.305 nan 8.250 nan 0.000 0.427 35 L N 1.202 122.450 121.223 0.042 0.000 2.221 35 L HA 0.151 4.491 4.340 -0.000 0.000 0.202 35 L C 0.523 177.417 176.870 0.041 0.000 1.074 35 L CA 1.438 56.302 54.840 0.040 0.000 0.795 35 L CB 0.519 42.593 42.059 0.024 0.000 0.960 35 L HN 0.891 nan 8.230 nan 0.000 0.458 36 T N -4.686 109.890 114.554 0.037 0.000 2.778 36 T HA 0.247 4.597 4.350 -0.000 0.000 0.293 36 T C 0.606 175.330 174.700 0.040 0.000 1.144 36 T CA -0.300 61.822 62.100 0.036 0.000 1.010 36 T CB 1.122 70.004 68.868 0.024 0.000 1.325 36 T HN 0.203 nan 8.240 nan 0.000 0.515 37 K N 0.675 121.099 120.400 0.040 0.000 2.211 37 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 37 K C 1.132 177.751 176.600 0.032 0.000 1.047 37 K CA 1.412 57.724 56.287 0.042 0.000 0.935 37 K CB -0.332 32.193 32.500 0.042 0.000 0.728 37 K HN 0.422 nan 8.250 nan 0.000 0.452 38 N N 0.475 119.190 118.700 0.024 0.000 2.227 38 N HA 0.066 4.806 4.740 -0.000 0.000 0.196 38 N C -0.596 174.923 175.510 0.015 0.000 1.142 38 N CA 0.152 53.213 53.050 0.018 0.000 0.887 38 N CB 1.228 39.724 38.487 0.014 0.000 1.022 38 N HN -0.078 nan 8.380 nan 0.000 0.500 39 V N 2.261 122.185 119.914 0.016 0.000 2.357 39 V HA 0.302 4.422 4.120 -0.000 0.000 0.284 39 V C 0.303 176.405 176.094 0.014 0.000 1.018 39 V CA -0.687 61.620 62.300 0.012 0.000 0.841 39 V CB 1.376 33.205 31.823 0.011 0.000 0.991 39 V HN 0.117 nan 8.190 nan 0.000 0.437 40 S N 5.998 121.703 115.700 0.008 0.000 2.730 40 S HA 0.882 5.352 4.470 -0.000 0.000 0.284 40 S C -0.542 174.059 174.600 0.002 0.000 1.153 40 S CA -0.817 57.386 58.200 0.006 0.000 0.995 40 S CB 1.583 64.783 63.200 0.000 0.000 1.058 40 S HN 0.447 nan 8.310 nan 0.000 0.552 41 L N 0.120 121.342 121.223 -0.002 0.000 2.350 41 L HA 0.547 4.887 4.340 -0.000 0.000 0.260 41 L C 0.654 177.516 176.870 -0.013 0.000 1.015 41 L CA -0.932 53.904 54.840 -0.006 0.000 0.821 41 L CB 1.963 44.021 42.059 -0.002 0.000 1.370 41 L HN 0.636 nan 8.230 nan 0.000 0.416 42 K N 1.174 121.565 120.400 -0.015 0.000 2.335 42 K HA 0.323 4.643 4.320 -0.000 0.000 0.195 42 K C 0.082 176.669 176.600 -0.021 0.000 1.058 42 K CA 0.653 56.928 56.287 -0.019 0.000 0.988 42 K CB 0.882 33.371 32.500 -0.018 0.000 0.880 42 K HN 0.587 nan 8.250 nan 0.000 0.513 43 I N -2.038 118.521 120.570 -0.019 0.000 2.828 43 I HA 0.373 4.543 4.170 -0.000 0.000 0.302 43 I C -2.691 173.419 176.117 -0.011 0.000 1.101 43 I CA -2.745 58.544 61.300 -0.017 0.000 1.031 43 I CB 2.620 40.608 38.000 -0.019 0.000 1.231 43 I HN -0.286 nan 8.210 nan 0.000 0.427 44 P HA 0.324 nan 4.420 nan 0.000 0.236 44 P C -0.833 176.471 177.300 0.008 0.000 1.709 44 P CA 0.193 63.298 63.100 0.008 0.000 0.942 44 P CB -0.190 31.520 31.700 0.018 0.000 1.615 45 L N 0.490 121.711 121.223 -0.003 0.000 2.341 45 L HA 0.538 4.878 4.340 -0.000 0.000 0.278 45 L C 0.106 176.971 176.870 -0.008 0.000 1.005 45 L CA -0.861 53.974 54.840 -0.008 0.000 0.818 45 L CB 1.830 43.879 42.059 -0.018 0.000 1.259 45 L HN -0.143 nan 8.230 nan 0.000 0.418 46 I N 1.518 122.085 120.570 -0.005 0.000 2.509 46 I HA 0.362 4.532 4.170 -0.000 0.000 0.293 46 I C 0.119 176.232 176.117 -0.007 0.000 1.020 46 I CA -0.591 60.706 61.300 -0.004 0.000 1.088 46 I CB 2.213 40.216 38.000 0.005 0.000 1.267 46 I HN 0.570 nan 8.210 nan 0.000 0.430 47 S N 3.492 119.186 115.700 -0.009 0.000 2.452 47 S HA 0.417 4.887 4.470 -0.000 0.000 0.284 47 S C 0.091 174.695 174.600 0.007 0.000 1.171 47 S CA -0.702 57.494 58.200 -0.007 0.000 1.064 47 S CB 1.023 64.214 63.200 -0.014 0.000 0.967 47 S HN 0.587 nan 8.310 nan 0.000 0.484 48 S N 2.241 117.947 115.700 0.011 0.000 2.537 48 S HA 0.207 4.677 4.470 -0.000 0.000 0.280 48 S C 0.989 175.614 174.600 0.042 0.000 1.335 48 S CA 0.157 58.370 58.200 0.022 0.000 1.025 48 S CB 0.018 63.228 63.200 0.018 0.000 0.836 48 S HN 1.194 nan 8.310 nan 0.000 0.523 49 A N 2.324 125.175 122.820 0.051 0.000 3.105 49 A HA 0.409 4.729 4.320 -0.000 0.000 0.272 49 A C 0.122 177.776 177.584 0.115 0.000 1.466 49 A CA -0.208 51.880 52.037 0.085 0.000 1.101 49 A CB -0.685 18.356 19.000 0.068 0.000 1.065 49 A HN 0.699 nan 8.150 nan 0.000 0.643 50 M N 0.475 120.131 119.600 0.094 0.000 2.404 50 M HA 0.221 4.701 4.480 -0.000 0.000 0.338 50 M C 0.675 176.974 176.300 -0.002 0.000 1.150 50 M CA -0.647 54.678 55.300 0.042 0.000 1.016 50 M CB 1.711 34.322 32.600 0.017 0.000 1.672 50 M HN 0.499 nan 8.290 nan 0.000 0.448 51 D N -0.507 119.757 120.400 -0.226 0.000 2.350 51 D HA -0.130 4.510 4.640 -0.000 0.000 0.216 51 D C 1.333 177.572 176.300 -0.102 0.000 0.968 51 D CA 1.339 55.012 54.000 -0.546 0.000 0.894 51 D CB -0.541 39.834 40.800 -0.707 0.000 0.909 51 D HN 0.707 nan 8.370 nan 0.000 0.520 52 T N -2.487 112.070 114.554 0.004 0.000 3.081 52 T HA 0.132 4.482 4.350 -0.000 0.000 0.250 52 T C 1.704 176.444 174.700 0.066 0.000 1.100 52 T CA 0.554 62.705 62.100 0.084 0.000 1.038 52 T CB -0.043 68.857 68.868 0.054 0.000 0.962 52 T HN 0.197 nan 8.240 nan 0.000 0.516 53 V N -1.802 118.145 119.914 0.055 0.000 2.840 53 V HA 0.426 4.546 4.120 -0.000 0.000 0.234 53 V C 0.530 176.661 176.094 0.061 0.000 1.159 53 V CA 0.179 62.507 62.300 0.046 0.000 1.194 53 V CB 0.016 31.855 31.823 0.027 0.000 0.971 53 V HN 0.280 nan 8.190 nan 0.000 0.494 54 T N 1.650 116.267 114.554 0.105 0.000 2.815 54 T HA 0.599 4.949 4.350 -0.000 0.000 0.289 54 T C -0.281 174.505 174.700 0.143 0.000 1.000 54 T CA -0.262 61.892 62.100 0.090 0.000 0.958 54 T CB 2.354 71.256 68.868 0.057 0.000 0.944 54 T HN 0.549 nan 8.240 nan 0.000 0.442 55 E N 1.243 121.495 120.200 0.088 0.000 3.980 55 E HA 0.185 4.535 4.350 -0.000 0.000 0.275 55 E C 1.325 177.971 176.600 0.076 0.000 0.939 55 E CA -0.499 55.952 56.400 0.085 0.000 1.170 55 E CB 0.347 30.135 29.700 0.147 0.000 2.606 55 E HN 0.751 nan 8.360 nan 0.000 0.510 56 H N 0.676 119.744 119.070 -0.003 0.000 2.379 56 H HA 0.077 4.633 4.556 -0.000 0.000 0.308 56 H C 2.157 177.456 175.328 -0.049 0.000 1.047 56 H CA 0.522 56.559 56.048 -0.019 0.000 1.371 56 H CB -0.422 29.353 29.762 0.021 0.000 1.449 56 H HN 0.229 nan 8.280 nan 0.000 0.564 57 L N 0.832 121.696 121.223 -0.598 0.000 2.265 57 L HA -0.064 4.276 4.340 -0.000 0.000 0.215 57 L C 2.575 179.307 176.870 -0.231 0.000 1.117 57 L CA 1.480 56.071 54.840 -0.414 0.000 0.782 57 L CB -0.598 41.227 42.059 -0.390 0.000 0.914 57 L HN 0.302 nan 8.230 nan 0.000 0.441 58 M N -0.664 118.838 119.600 -0.163 0.000 2.134 58 M HA 0.070 4.550 4.480 -0.000 0.000 0.262 58 M C 2.212 178.444 176.300 -0.114 0.000 1.076 58 M CA 1.960 57.197 55.300 -0.106 0.000 1.143 58 M CB -0.636 31.933 32.600 -0.051 0.000 1.346 58 M HN 0.167 nan 8.290 nan 0.000 0.421 59 A N -0.684 122.074 122.820 -0.103 0.000 2.024 59 A HA -0.090 4.229 4.320 -0.000 0.000 0.220 59 A C 2.153 179.634 177.584 -0.172 0.000 1.164 59 A CA 1.965 53.940 52.037 -0.104 0.000 0.643 59 A CB -1.237 17.722 19.000 -0.069 0.000 0.806 59 A HN 0.419 nan 8.150 nan 0.000 0.451 60 V N -0.599 119.151 119.914 -0.273 0.000 2.488 60 V HA -0.080 4.040 4.120 -0.000 0.000 0.246 60 V C 2.738 178.618 176.094 -0.356 0.000 1.046 60 V CA 1.597 63.625 62.300 -0.454 0.000 1.053 60 V CB -0.988 30.310 31.823 -0.874 0.000 0.679 60 V HN 0.601 nan 8.190 nan 0.000 0.458 61 G N -0.438 108.208 108.800 -0.257 0.000 2.421 61 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 61 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 61 G C 1.551 176.375 174.900 -0.126 0.000 1.171 61 G CA 0.960 45.960 45.100 -0.166 0.000 0.775 61 G HN 0.252 nan 8.290 nan 0.000 0.543 62 M N 1.336 120.868 119.600 -0.113 0.000 2.065 62 M HA -0.017 4.463 4.480 -0.000 0.000 0.259 62 M C 3.083 179.334 176.300 -0.082 0.000 1.071 62 M CA 1.533 56.784 55.300 -0.082 0.000 1.109 62 M CB -1.509 31.050 32.600 -0.067 0.000 1.313 62 M HN 0.315 nan 8.290 nan 0.000 0.408 63 A N 0.327 123.087 122.820 -0.101 0.000 1.917 63 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 63 A C 2.413 179.950 177.584 -0.079 0.000 1.182 63 A CA 3.080 55.064 52.037 -0.088 0.000 0.633 63 A CB -1.153 17.783 19.000 -0.105 0.000 0.819 63 A HN 0.564 nan 8.150 nan 0.000 0.448 64 R N -0.357 120.082 120.500 -0.102 0.000 2.293 64 R HA 0.238 4.578 4.340 -0.000 0.000 0.219 64 R C 1.665 177.938 176.300 -0.045 0.000 1.091 64 R CA 1.579 57.636 56.100 -0.071 0.000 1.004 64 R CB -1.229 29.020 30.300 -0.086 0.000 0.865 64 R HN 0.599 nan 8.270 nan 0.000 0.469 65 L N -1.697 119.496 121.223 -0.049 0.000 2.693 65 L HA 0.379 4.719 4.340 -0.000 0.000 0.235 65 L C 1.746 178.598 176.870 -0.031 0.000 1.127 65 L CA 0.528 55.346 54.840 -0.036 0.000 0.914 65 L CB 0.793 42.828 42.059 -0.039 0.000 1.193 65 L HN 0.554 nan 8.230 nan 0.000 0.502 66 G N -0.413 108.368 108.800 -0.032 0.000 2.424 66 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.207 66 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.207 66 G C 0.689 175.573 174.900 -0.026 0.000 1.061 66 G CA -0.277 44.807 45.100 -0.026 0.000 0.657 66 G HN 0.430 nan 8.290 nan 0.000 0.508 67 G N 0.272 109.054 108.800 -0.030 0.000 2.489 67 G HA2 0.706 4.666 3.960 -0.000 0.000 0.271 67 G HA3 0.706 4.666 3.960 -0.000 0.000 0.271 67 G C 0.259 175.139 174.900 -0.032 0.000 1.427 67 G CA 0.305 45.389 45.100 -0.026 0.000 1.057 67 G HN 1.652 nan 8.290 nan 0.000 0.532 68 I N -3.896 116.657 120.570 -0.029 0.000 3.279 68 I HA 0.844 5.013 4.170 -0.000 0.000 0.315 68 I C -0.082 176.015 176.117 -0.033 0.000 1.187 68 I CA -1.250 60.029 61.300 -0.035 0.000 0.953 68 I CB 1.941 39.925 38.000 -0.027 0.000 1.279 68 I HN 0.752 nan 8.210 nan 0.000 0.465 69 G N 2.466 111.244 108.800 -0.037 0.000 2.454 69 G HA2 0.691 4.650 3.960 -0.000 0.000 0.329 69 G HA3 0.691 4.650 3.960 -0.000 0.000 0.329 69 G C -0.924 173.967 174.900 -0.015 0.000 1.177 69 G CA -0.613 44.471 45.100 -0.027 0.000 0.951 69 G HN 0.458 nan 8.290 nan 0.000 0.485 70 I N 2.248 122.818 120.570 -0.001 0.000 2.537 70 I HA 0.227 4.397 4.170 -0.000 0.000 0.276 70 I C -0.063 176.060 176.117 0.010 0.000 1.063 70 I CA -0.665 60.637 61.300 0.004 0.000 1.144 70 I CB 0.878 38.886 38.000 0.014 0.000 1.252 70 I HN 0.289 nan 8.210 nan 0.000 0.480 71 I N 5.860 126.421 120.570 -0.016 0.000 2.906 71 I HA -0.164 4.006 4.170 -0.000 0.000 0.301 71 I C 1.146 177.222 176.117 -0.068 0.000 1.221 71 I CA 0.426 61.688 61.300 -0.063 0.000 1.435 71 I CB -0.184 37.751 38.000 -0.108 0.000 1.345 71 I HN 0.559 nan 8.210 nan 0.000 0.558 72 H N 5.433 124.518 119.070 0.024 0.000 2.913 72 H HA 0.085 4.641 4.556 -0.000 0.000 0.365 72 H C 0.739 176.081 175.328 0.024 0.000 1.155 72 H CA -0.453 55.611 56.048 0.025 0.000 1.417 72 H CB 0.360 30.141 29.762 0.032 0.000 1.386 72 H HN 0.632 nan 8.280 nan 0.000 0.614 73 K N 0.691 121.192 120.400 0.169 0.000 2.387 73 K HA 0.038 4.358 4.320 -0.000 0.000 0.198 73 K C 0.349 177.052 176.600 0.171 0.000 1.022 73 K CA 0.044 56.392 56.287 0.101 0.000 1.128 73 K CB 0.154 32.692 32.500 0.063 0.000 0.853 73 K HN 0.427 nan 8.250 nan 0.000 0.523 74 N N 1.899 120.830 118.700 0.385 0.000 2.482 74 N HA 0.070 4.810 4.740 -0.000 0.000 0.220 74 N C -0.594 175.053 175.510 0.229 0.000 1.255 74 N CA 0.088 53.292 53.050 0.256 0.000 0.850 74 N CB -0.133 38.424 38.487 0.116 0.000 1.127 74 N HN 0.496 nan 8.380 nan 0.000 0.475 75 M N -4.698 115.001 119.600 0.166 0.000 2.779 75 M HA 0.533 5.013 4.480 -0.000 0.000 0.277 75 M C -0.117 176.212 176.300 0.048 0.000 1.284 75 M CA -1.061 54.301 55.300 0.103 0.000 0.801 75 M CB 0.230 32.881 32.600 0.085 0.000 1.712 75 M HN -0.158 nan 8.290 nan 0.000 0.453 76 D N 0.796 121.214 120.400 0.030 0.000 2.378 76 D HA 0.254 4.893 4.640 -0.000 0.000 0.238 76 D C 0.782 177.085 176.300 0.005 0.000 1.180 76 D CA 0.057 54.067 54.000 0.016 0.000 0.895 76 D CB 0.334 41.141 40.800 0.011 0.000 1.192 76 D HN 0.744 nan 8.370 nan 0.000 0.438 77 M N 0.742 120.343 119.600 0.003 0.000 2.086 77 M HA -0.048 4.432 4.480 -0.000 0.000 0.261 77 M C 2.964 179.258 176.300 -0.009 0.000 1.067 77 M CA 2.346 57.644 55.300 -0.003 0.000 1.116 77 M CB -0.811 31.788 32.600 -0.001 0.000 1.348 77 M HN 0.829 nan 8.290 nan 0.000 0.407 78 E N 0.557 120.753 120.200 -0.007 0.000 2.048 78 E HA -0.224 4.126 4.350 -0.000 0.000 0.202 78 E C 1.916 178.506 176.600 -0.017 0.000 1.021 78 E CA 2.334 58.728 56.400 -0.010 0.000 0.825 78 E CB -1.296 28.400 29.700 -0.007 0.000 0.756 78 E HN 0.567 nan 8.360 nan 0.000 0.454 79 S N 0.035 115.726 115.700 -0.015 0.000 2.372 79 S HA -0.268 4.202 4.470 -0.000 0.000 0.227 79 S C 2.276 176.852 174.600 -0.040 0.000 1.044 79 S CA 1.631 59.817 58.200 -0.023 0.000 1.050 79 S CB -0.299 62.895 63.200 -0.010 0.000 0.901 79 S HN 0.641 nan 8.310 nan 0.000 0.447 80 Q N 0.257 120.030 119.800 -0.045 0.000 2.119 80 Q HA -0.065 4.275 4.340 -0.000 0.000 0.201 80 Q C 2.099 178.071 176.000 -0.045 0.000 0.972 80 Q CA 1.045 56.809 55.803 -0.064 0.000 0.847 80 Q CB -0.059 28.639 28.738 -0.066 0.000 0.903 80 Q HN 0.387 nan 8.270 nan 0.000 0.433 81 V N 1.344 121.240 119.914 -0.031 0.000 2.407 81 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 81 V C 2.394 178.472 176.094 -0.026 0.000 1.055 81 V CA 2.122 64.408 62.300 -0.024 0.000 1.049 81 V CB -1.505 30.308 31.823 -0.016 0.000 0.662 81 V HN 0.600 nan 8.190 nan 0.000 0.455 82 N N -0.486 118.193 118.700 -0.035 0.000 2.300 82 N HA -0.169 4.571 4.740 -0.000 0.000 0.179 82 N C 1.832 177.303 175.510 -0.065 0.000 1.016 82 N CA 1.229 54.252 53.050 -0.046 0.000 0.876 82 N CB -0.331 38.125 38.487 -0.052 0.000 0.979 82 N HN 0.558 nan 8.380 nan 0.000 0.432 83 E N 0.049 120.211 120.200 -0.063 0.000 2.152 83 E HA -0.068 4.282 4.350 -0.000 0.000 0.192 83 E C 2.213 178.807 176.600 -0.009 0.000 0.983 83 E CA 0.947 57.315 56.400 -0.053 0.000 0.818 83 E CB -0.413 29.263 29.700 -0.041 0.000 0.758 83 E HN 0.488 nan 8.360 nan 0.000 0.467 84 V N 0.894 120.797 119.914 -0.017 0.000 2.379 84 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 84 V C 2.226 178.326 176.094 0.010 0.000 1.044 84 V CA 1.033 63.330 62.300 -0.005 0.000 1.036 84 V CB -0.284 31.531 31.823 -0.013 0.000 0.664 84 V HN 0.158 nan 8.190 nan 0.000 0.453 85 L N -0.076 121.150 121.223 0.004 0.000 1.970 85 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 85 L C 2.743 179.646 176.870 0.056 0.000 1.071 85 L CA 2.527 57.379 54.840 0.020 0.000 0.751 85 L CB -0.769 41.292 42.059 0.004 0.000 0.889 85 L HN 0.271 nan 8.230 nan 0.000 0.432 86 K N -0.559 119.867 120.400 0.042 0.000 2.228 86 K HA -0.204 4.116 4.320 -0.000 0.000 0.205 86 K C 1.845 178.619 176.600 0.290 0.000 1.045 86 K CA 1.408 57.771 56.287 0.126 0.000 0.931 86 K CB -0.219 32.261 32.500 -0.034 0.000 0.727 86 K HN 0.206 nan 8.250 nan 0.000 0.458 87 V N 0.922 120.923 119.914 0.145 0.000 2.535 87 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 87 V C 1.968 178.110 176.094 0.079 0.000 1.045 87 V CA 1.273 63.596 62.300 0.038 0.000 1.058 87 V CB -0.218 31.583 31.823 -0.037 0.000 0.689 87 V HN 0.147 nan 8.190 nan 0.000 0.461 88 K N 0.895 121.345 120.400 0.083 0.000 2.097 88 K HA -0.012 4.308 4.320 -0.000 0.000 0.205 88 K C 0.858 177.529 176.600 0.118 0.000 1.050 88 K CA 0.804 57.135 56.287 0.074 0.000 0.938 88 K CB -0.520 32.008 32.500 0.047 0.000 0.718 88 K HN 0.467 nan 8.250 nan 0.000 0.442 89 N N 0.407 119.200 118.700 0.154 0.000 3.229 89 N HA 0.004 4.744 4.740 -0.000 0.000 0.275 89 N C -0.980 174.697 175.510 0.279 0.000 1.225 89 N CA -0.050 53.095 53.050 0.159 0.000 1.119 89 N CB -0.040 38.501 38.487 0.090 0.000 1.392 89 N HN 0.054 nan 8.380 nan 0.000 0.520 90 W N 3.670 124.980 121.300 0.017 0.000 2.313 90 W HA 0.310 4.970 4.660 -0.000 0.000 0.315 90 W C 0.837 177.364 176.519 0.013 0.000 0.917 90 W CA -0.981 56.376 57.345 0.020 0.000 1.626 90 W CB 0.143 29.619 29.460 0.026 0.000 1.574 90 W HN 0.193 nan 8.180 nan 0.000 0.395 124 Y N 0.974 121.292 120.300 0.030 0.000 2.470 124 Y HA 0.585 5.135 4.550 -0.000 0.000 0.352 124 Y C 1.215 177.124 175.900 0.014 0.000 0.967 124 Y CA 0.823 58.937 58.100 0.023 0.000 1.121 124 Y CB -0.022 38.458 38.460 0.034 0.000 1.149 124 Y HN 1.582 nan 8.280 nan 0.000 0.641 125 S N -1.397 114.309 115.700 0.009 0.000 2.383 125 S HA -0.173 4.297 4.470 -0.000 0.000 0.227 125 S C 0.817 175.417 174.600 0.000 0.000 1.026 125 S CA 1.549 59.752 58.200 0.005 0.000 0.981 125 S CB -0.471 62.730 63.200 0.003 0.000 0.818 125 S HN 0.745 nan 8.310 nan 0.000 0.472 126 N N 2.499 121.196 118.700 -0.004 0.000 2.597 126 N HA 0.075 4.815 4.740 -0.000 0.000 0.269 126 N C -0.272 175.231 175.510 -0.012 0.000 1.204 126 N CA -0.214 52.831 53.050 -0.009 0.000 0.947 126 N CB 0.164 38.643 38.487 -0.013 0.000 1.258 126 N HN 0.721 nan 8.380 nan 0.000 0.508 127 E N -0.164 120.032 120.200 -0.008 0.000 2.349 127 E HA 0.114 4.464 4.350 -0.000 0.000 0.265 127 E C -0.766 175.826 176.600 -0.013 0.000 1.064 127 E CA -0.656 55.737 56.400 -0.012 0.000 0.886 127 E CB 0.817 30.516 29.700 -0.002 0.000 1.036 127 E HN -0.010 nan 8.360 nan 0.000 0.413 128 N N 2.579 121.267 118.700 -0.019 0.000 2.511 128 N HA 0.278 5.018 4.740 -0.000 0.000 0.249 128 N C -1.551 173.951 175.510 -0.013 0.000 0.971 128 N CA -0.435 52.605 53.050 -0.016 0.000 0.938 128 N CB 0.635 39.110 38.487 -0.021 0.000 1.131 128 N HN 0.480 nan 8.380 nan 0.000 0.505 129 L N 1.162 122.383 121.223 -0.004 0.000 2.332 129 L HA 0.576 4.916 4.340 -0.000 0.000 0.269 129 L C 0.386 177.257 176.870 0.002 0.000 1.016 129 L CA -1.241 53.600 54.840 0.002 0.000 0.809 129 L CB 1.129 43.193 42.059 0.010 0.000 1.280 129 L HN 0.519 nan 8.230 nan 0.000 0.447 130 D N -0.838 119.566 120.400 0.006 0.000 2.451 130 D HA 0.046 4.686 4.640 -0.000 0.000 0.259 130 D C 0.279 176.584 176.300 0.008 0.000 1.201 130 D CA -0.578 53.426 54.000 0.006 0.000 1.028 130 D CB 0.289 41.093 40.800 0.007 0.000 1.095 130 D HN 0.353 nan 8.370 nan 0.000 0.539 131 N N -1.232 117.473 118.700 0.008 0.000 2.635 131 N HA -0.070 4.670 4.740 -0.000 0.000 0.191 131 N C 0.284 175.800 175.510 0.009 0.000 1.155 131 N CA 0.721 53.776 53.050 0.008 0.000 0.927 131 N CB -0.042 38.449 38.487 0.007 0.000 0.976 131 N HN 0.365 nan 8.380 nan 0.000 0.448 132 K N -1.506 118.900 120.400 0.011 0.000 2.447 132 K HA 0.286 4.606 4.320 -0.000 0.000 0.205 132 K C 0.585 177.196 176.600 0.018 0.000 1.059 132 K CA 0.143 56.438 56.287 0.014 0.000 1.065 132 K CB 1.023 33.531 32.500 0.014 0.000 0.885 132 K HN 0.032 nan 8.250 nan 0.000 0.545 133 G N 2.770 111.581 108.800 0.018 0.000 2.149 133 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.235 133 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.235 133 G C -0.330 174.589 174.900 0.031 0.000 1.018 133 G CA 0.382 45.496 45.100 0.022 0.000 0.728 133 G HN 0.377 nan 8.290 nan 0.000 0.508 134 R N -0.833 119.686 120.500 0.031 0.000 2.795 134 R HA 0.769 5.109 4.340 -0.000 0.000 0.275 134 R C 0.051 176.367 176.300 0.027 0.000 0.981 134 R CA -1.312 54.814 56.100 0.043 0.000 0.917 134 R CB 1.345 31.675 30.300 0.050 0.000 1.202 134 R HN 0.115 nan 8.270 nan 0.000 0.469 135 L N 2.453 123.691 121.223 0.025 0.000 2.514 135 L HA 0.117 4.457 4.340 -0.000 0.000 0.280 135 L C 0.744 177.601 176.870 -0.022 0.000 1.223 135 L CA -0.010 54.821 54.840 -0.015 0.000 0.864 135 L CB 0.144 42.164 42.059 -0.064 0.000 1.118 135 L HN 0.420 nan 8.230 nan 0.000 0.494 136 R N 2.136 122.618 120.500 -0.029 0.000 2.539 136 R HA 0.542 4.882 4.340 -0.000 0.000 0.275 136 R C -0.497 175.782 176.300 -0.035 0.000 1.077 136 R CA -0.341 55.745 56.100 -0.024 0.000 1.097 136 R CB 1.578 31.866 30.300 -0.019 0.000 1.018 136 R HN 0.419 nan 8.270 nan 0.000 0.483 137 V N 0.081 119.981 119.914 -0.024 0.000 3.178 137 V HA 0.792 4.912 4.120 -0.000 0.000 0.302 137 V C -0.844 175.241 176.094 -0.016 0.000 1.262 137 V CA -0.478 61.806 62.300 -0.027 0.000 1.030 137 V CB 2.607 34.413 31.823 -0.028 0.000 1.074 137 V HN 0.916 nan 8.190 nan 0.000 0.438 138 G N 1.806 110.596 108.800 -0.016 0.000 2.672 138 G HA2 0.953 4.913 3.960 -0.000 0.000 0.292 138 G HA3 0.953 4.913 3.960 -0.000 0.000 0.292 138 G C -1.305 173.589 174.900 -0.011 0.000 1.375 138 G CA -0.187 44.908 45.100 -0.010 0.000 0.890 138 G HN 1.524 nan 8.290 nan 0.000 0.476 139 A N -0.506 122.309 122.820 -0.008 0.000 2.486 139 A HA 0.916 5.236 4.320 -0.000 0.000 0.300 139 A C 0.054 177.637 177.584 -0.002 0.000 1.048 139 A CA 0.034 52.064 52.037 -0.012 0.000 0.696 139 A CB 1.454 20.442 19.000 -0.021 0.000 1.278 139 A HN 2.123 nan 8.150 nan 0.000 0.405 140 A N 1.508 124.331 122.820 0.005 0.000 2.322 140 A HA 0.751 5.071 4.320 -0.000 0.000 0.269 140 A C -0.128 177.464 177.584 0.015 0.000 1.094 140 A CA -0.262 51.785 52.037 0.018 0.000 0.807 140 A CB 0.346 19.368 19.000 0.038 0.000 1.047 140 A HN 1.278 nan 8.150 nan 0.000 0.487 141 I N 0.286 120.866 120.570 0.016 0.000 2.769 141 I HA 0.618 4.788 4.170 -0.000 0.000 0.298 141 I C 0.220 176.347 176.117 0.016 0.000 1.128 141 I CA -0.639 60.669 61.300 0.013 0.000 1.031 141 I CB 2.176 40.180 38.000 0.007 0.000 1.235 141 I HN 0.761 nan 8.210 nan 0.000 0.423 142 G N 4.976 113.785 108.800 0.016 0.000 2.389 142 G HA2 0.517 4.477 3.960 -0.000 0.000 0.328 142 G HA3 0.517 4.477 3.960 -0.000 0.000 0.328 142 G C -0.500 174.406 174.900 0.010 0.000 1.133 142 G CA -0.494 44.616 45.100 0.016 0.000 0.891 142 G HN 0.507 nan 8.290 nan 0.000 0.485 143 V N 1.528 121.447 119.914 0.008 0.000 2.780 143 V HA 0.227 4.347 4.120 -0.000 0.000 0.301 143 V C 1.260 177.356 176.094 0.002 0.000 1.168 143 V CA 0.929 63.230 62.300 0.003 0.000 1.305 143 V CB -1.925 29.899 31.823 0.002 0.000 0.858 143 V HN 1.922 nan 8.190 nan 0.000 0.502 147 E N 2.066 122.266 120.200 0.000 0.000 2.118 147 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 147 E C 1.956 178.556 176.600 -0.000 0.000 0.992 147 E CA 2.080 58.480 56.400 0.000 0.000 0.804 147 E CB -0.578 29.122 29.700 0.001 0.000 0.741 147 E HN 0.508 nan 8.360 nan 0.000 0.458 148 R N -0.285 120.215 120.500 0.001 0.000 2.062 148 R HA 0.106 4.446 4.340 -0.000 0.000 0.229 148 R C 2.713 179.012 176.300 -0.002 0.000 1.128 148 R CA 1.520 57.619 56.100 -0.000 0.000 0.960 148 R CB -0.509 29.792 30.300 0.002 0.000 0.855 148 R HN 0.383 nan 8.270 nan 0.000 0.432 149 A N 1.732 124.552 122.820 -0.001 0.000 1.881 149 A HA -0.300 4.020 4.320 -0.000 0.000 0.219 149 A C 2.132 179.714 177.584 -0.003 0.000 1.215 149 A CA 2.055 54.091 52.037 -0.002 0.000 0.648 149 A CB -0.828 18.171 19.000 -0.002 0.000 0.832 149 A HN 0.440 nan 8.150 nan 0.000 0.455 150 K N -0.719 119.680 120.400 -0.002 0.000 2.034 150 K HA -0.178 4.142 4.320 -0.000 0.000 0.214 150 K C 1.967 178.566 176.600 -0.003 0.000 1.051 150 K CA 1.975 58.260 56.287 -0.002 0.000 0.931 150 K CB -0.416 32.083 32.500 -0.002 0.000 0.715 150 K HN 0.531 nan 8.250 nan 0.000 0.446 151 L N 0.782 122.003 121.223 -0.003 0.000 2.201 151 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 151 L C 2.314 179.180 176.870 -0.005 0.000 1.105 151 L CA 0.663 55.501 54.840 -0.004 0.000 0.775 151 L CB -0.210 41.846 42.059 -0.005 0.000 0.913 151 L HN 0.224 nan 8.230 nan 0.000 0.440 152 L N -1.270 119.950 121.223 -0.006 0.000 2.095 152 L HA -0.116 4.224 4.340 -0.000 0.000 0.204 152 L C 2.444 179.311 176.870 -0.005 0.000 1.080 152 L CA 0.541 55.377 54.840 -0.007 0.000 0.759 152 L CB -0.339 41.714 42.059 -0.009 0.000 0.914 152 L HN 0.026 nan 8.230 nan 0.000 0.439 153 V N 0.284 120.196 119.914 -0.003 0.000 2.490 153 V HA -0.254 3.866 4.120 -0.000 0.000 0.250 153 V C 2.963 179.056 176.094 -0.001 0.000 1.061 153 V CA 2.119 64.418 62.300 -0.002 0.000 1.064 153 V CB -1.261 30.561 31.823 -0.001 0.000 0.670 153 V HN 0.622 nan 8.190 nan 0.000 0.461 154 E N 0.416 120.615 120.200 -0.001 0.000 2.106 154 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 154 E C 2.191 178.791 176.600 -0.000 0.000 0.984 154 E CA 1.467 57.866 56.400 -0.001 0.000 0.806 154 E CB -0.705 28.994 29.700 -0.001 0.000 0.750 154 E HN 0.720 nan 8.360 nan 0.000 0.458 155 A N -0.995 121.824 122.820 -0.001 0.000 2.119 155 A HA 0.411 4.731 4.320 -0.000 0.000 0.217 155 A C 2.376 179.962 177.584 0.003 0.000 1.153 155 A CA 1.604 53.641 52.037 -0.001 0.000 0.692 155 A CB -0.284 18.714 19.000 -0.004 0.000 0.799 155 A HN 1.581 nan 8.150 nan 0.000 0.458 156 G N -2.056 106.746 108.800 0.003 0.000 2.179 156 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.220 156 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.220 156 G C 0.378 175.280 174.900 0.004 0.000 0.990 156 G CA 0.095 45.198 45.100 0.005 0.000 0.646 156 G HN 1.071 nan 8.290 nan 0.000 0.517 157 V N 0.579 120.493 119.914 0.000 0.000 2.953 157 V HA 0.181 4.301 4.120 -0.000 0.000 0.304 157 V C 1.472 177.565 176.094 -0.001 0.000 1.138 157 V CA 2.076 64.374 62.300 -0.003 0.000 1.266 157 V CB 0.833 32.652 31.823 -0.006 0.000 0.923 157 V HN 0.441 nan 8.190 nan 0.000 0.505 158 D N 3.011 123.409 120.400 -0.002 0.000 2.262 158 D HA 0.203 4.843 4.640 -0.000 0.000 0.212 158 D C -0.125 176.176 176.300 0.000 0.000 0.964 158 D CA 0.770 54.770 54.000 -0.001 0.000 0.875 158 D CB 0.592 41.391 40.800 -0.002 0.000 0.996 158 D HN 0.337 nan 8.370 nan 0.000 0.497 159 V N 0.502 120.416 119.914 -0.001 0.000 2.971 159 V HA 0.407 4.527 4.120 -0.000 0.000 0.309 159 V C -1.724 174.370 176.094 0.000 0.000 1.130 159 V CA -0.826 61.475 62.300 0.001 0.000 0.964 159 V CB 2.375 34.200 31.823 0.004 0.000 1.029 159 V HN -0.074 nan 8.190 nan 0.000 0.427 160 I N 5.362 125.933 120.570 0.001 0.000 2.355 160 I HA 0.449 4.619 4.170 -0.000 0.000 0.288 160 I C -0.780 175.339 176.117 0.003 0.000 0.999 160 I CA -0.686 60.614 61.300 0.001 0.000 1.163 160 I CB 1.946 39.946 38.000 -0.000 0.000 1.316 160 I HN 0.345 nan 8.210 nan 0.000 0.454 161 V N 7.786 127.704 119.914 0.006 0.000 2.333 161 V HA 0.211 4.331 4.120 -0.000 0.000 0.274 161 V C 0.140 176.241 176.094 0.011 0.000 1.028 161 V CA -0.561 61.745 62.300 0.010 0.000 0.851 161 V CB 1.599 33.430 31.823 0.014 0.000 1.000 161 V HN 0.473 nan 8.190 nan 0.000 0.456 162 L N 5.204 126.432 121.223 0.008 0.000 2.315 162 L HA 0.492 4.832 4.340 -0.000 0.000 0.278 162 L C -0.370 176.507 176.870 0.011 0.000 1.088 162 L CA 0.366 55.211 54.840 0.008 0.000 0.899 162 L CB 0.621 42.681 42.059 0.002 0.000 1.277 162 L HN 0.601 nan 8.230 nan 0.000 0.431 163 D N 2.302 122.712 120.400 0.018 0.000 2.193 163 D HA 0.473 5.113 4.640 -0.000 0.000 0.249 163 D C -1.006 175.308 176.300 0.024 0.000 1.034 163 D CA 0.164 54.178 54.000 0.023 0.000 0.902 163 D CB 2.029 42.846 40.800 0.029 0.000 1.182 163 D HN 0.488 nan 8.370 nan 0.000 0.436 164 S N -0.230 115.488 115.700 0.029 0.000 2.547 164 S HA 0.466 4.936 4.470 -0.000 0.000 0.270 164 S C 0.599 175.232 174.600 0.055 0.000 1.150 164 S CA -0.080 58.142 58.200 0.036 0.000 0.850 164 S CB 1.590 64.805 63.200 0.025 0.000 1.118 164 S HN 0.444 nan 8.310 nan 0.000 0.461 165 A N 1.729 124.587 122.820 0.063 0.000 1.917 165 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 165 A C 0.699 178.366 177.584 0.138 0.000 1.182 165 A CA 1.919 54.002 52.037 0.076 0.000 0.633 165 A CB -0.544 18.494 19.000 0.064 0.000 0.819 165 A HN 0.820 nan 8.150 nan 0.000 0.448 166 H N -2.086 116.993 119.070 0.014 0.000 2.906 166 H HA 0.522 5.078 4.556 -0.000 0.000 0.324 166 H C 0.801 176.147 175.328 0.030 0.000 0.973 166 H CA -0.571 55.489 56.048 0.020 0.000 1.321 166 H CB 1.046 30.815 29.762 0.012 0.000 1.535 166 H HN 0.013 nan 8.280 nan 0.000 0.518 167 G N 2.203 110.992 108.800 -0.019 0.000 2.545 167 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.212 167 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.212 167 G C 0.422 175.251 174.900 -0.119 0.000 1.144 167 G CA -0.119 44.943 45.100 -0.063 0.000 0.813 167 G HN 0.711 nan 8.290 nan 0.000 0.531 168 H N 1.276 120.141 119.070 -0.342 0.000 2.998 168 H HA 0.410 4.965 4.556 -0.000 0.000 0.241 168 H C -0.252 174.822 175.328 -0.422 0.000 1.852 168 H CA -0.251 55.631 56.048 -0.277 0.000 1.419 168 H CB -0.269 29.432 29.762 -0.102 0.000 1.793 168 H HN 0.321 nan 8.280 nan 0.000 0.553 169 S N 3.091 118.588 115.700 -0.338 0.000 2.632 169 S HA 0.151 4.620 4.470 -0.000 0.000 0.289 169 S C 0.804 175.307 174.600 -0.162 0.000 1.115 169 S CA -1.062 56.956 58.200 -0.303 0.000 0.889 169 S CB 1.783 64.822 63.200 -0.268 0.000 1.116 169 S HN 0.401 nan 8.310 nan 0.000 0.486 170 L N 1.005 122.151 121.223 -0.129 0.000 2.109 170 L HA -0.025 4.315 4.340 -0.000 0.000 0.207 170 L C 1.852 178.691 176.870 -0.053 0.000 1.086 170 L CA 1.529 56.322 54.840 -0.079 0.000 0.760 170 L CB -1.196 40.823 42.059 -0.066 0.000 0.910 170 L HN 0.776 nan 8.230 nan 0.000 0.437 171 N N 0.302 118.971 118.700 -0.051 0.000 2.120 171 N HA -0.197 4.543 4.740 -0.000 0.000 0.188 171 N C 1.769 177.260 175.510 -0.032 0.000 1.024 171 N CA 1.360 54.389 53.050 -0.034 0.000 0.852 171 N CB 0.111 38.582 38.487 -0.027 0.000 1.003 171 N HN 0.307 nan 8.380 nan 0.000 0.424 172 I N 1.486 122.030 120.570 -0.043 0.000 2.286 172 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 172 I C 2.268 178.371 176.117 -0.024 0.000 1.104 172 I CA 0.697 61.977 61.300 -0.034 0.000 1.397 172 I CB -0.801 37.171 38.000 -0.047 0.000 1.072 172 I HN 0.053 nan 8.210 nan 0.000 0.417 173 I N 0.321 120.877 120.570 -0.023 0.000 2.286 173 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 173 I C 2.690 178.798 176.117 -0.016 0.000 1.115 173 I CA 1.150 62.442 61.300 -0.013 0.000 1.392 173 I CB -0.327 37.670 38.000 -0.004 0.000 1.065 173 I HN 0.117 nan 8.210 nan 0.000 0.418 174 R N 0.340 120.829 120.500 -0.019 0.000 2.092 174 R HA -0.097 4.243 4.340 -0.000 0.000 0.231 174 R C 2.069 178.361 176.300 -0.013 0.000 1.119 174 R CA 1.637 57.727 56.100 -0.016 0.000 0.970 174 R CB -0.404 29.886 30.300 -0.017 0.000 0.864 174 R HN 0.264 nan 8.270 nan 0.000 0.440 175 T N 0.522 115.068 114.554 -0.013 0.000 3.085 175 T HA 0.027 4.377 4.350 -0.000 0.000 0.263 175 T C 1.480 176.173 174.700 -0.010 0.000 1.127 175 T CA 0.419 62.513 62.100 -0.010 0.000 1.103 175 T CB 0.091 68.954 68.868 -0.009 0.000 0.921 175 T HN 0.141 nan 8.240 nan 0.000 0.510 176 L N 1.263 122.478 121.223 -0.013 0.000 2.130 176 L HA 0.061 4.400 4.340 -0.000 0.000 0.200 176 L C 2.538 179.399 176.870 -0.015 0.000 1.075 176 L CA 1.242 56.073 54.840 -0.014 0.000 0.768 176 L CB -0.137 41.911 42.059 -0.017 0.000 0.933 176 L HN 0.260 nan 8.230 nan 0.000 0.451 177 K N -0.839 119.552 120.400 -0.015 0.000 2.296 177 K HA -0.120 4.200 4.320 -0.000 0.000 0.200 177 K C 1.313 177.906 176.600 -0.012 0.000 1.048 177 K CA 1.015 57.293 56.287 -0.015 0.000 0.966 177 K CB -0.140 32.350 32.500 -0.016 0.000 0.754 177 K HN 0.301 nan 8.250 nan 0.000 0.466 178 E N 0.418 120.612 120.200 -0.010 0.000 2.502 178 E HA 0.095 4.445 4.350 -0.000 0.000 0.194 178 E C 1.245 177.841 176.600 -0.007 0.000 1.062 178 E CA 0.089 56.484 56.400 -0.008 0.000 0.867 178 E CB 0.113 29.808 29.700 -0.008 0.000 0.888 178 E HN 0.401 nan 8.360 nan 0.000 0.510 179 I N 0.151 120.717 120.570 -0.008 0.000 3.194 179 I HA -0.088 4.082 4.170 -0.000 0.000 0.271 179 I C 1.874 177.987 176.117 -0.007 0.000 1.150 179 I CA 0.107 61.403 61.300 -0.007 0.000 1.440 179 I CB 0.306 38.302 38.000 -0.007 0.000 1.276 179 I HN -0.160 nan 8.210 nan 0.000 0.457 180 K N 0.973 121.368 120.400 -0.009 0.000 2.442 180 K HA -0.057 4.263 4.320 -0.000 0.000 0.198 180 K C 1.971 178.566 176.600 -0.008 0.000 1.044 180 K CA 1.368 57.649 56.287 -0.010 0.000 0.948 180 K CB -0.141 32.351 32.500 -0.014 0.000 0.762 180 K HN 0.428 nan 8.250 nan 0.000 0.472 181 S N -0.232 115.463 115.700 -0.007 0.000 2.468 181 S HA 0.096 4.566 4.470 -0.000 0.000 0.226 181 S C 1.727 176.324 174.600 -0.004 0.000 1.051 181 S CA -0.067 58.130 58.200 -0.006 0.000 0.943 181 S CB 0.187 63.383 63.200 -0.006 0.000 0.810 181 S HN 0.051 nan 8.310 nan 0.000 0.509 182 K N 0.698 121.095 120.400 -0.004 0.000 2.098 182 K HA 0.307 4.627 4.320 -0.000 0.000 0.203 182 K C 0.691 177.289 176.600 -0.003 0.000 1.051 182 K CA 0.729 57.014 56.287 -0.003 0.000 0.957 182 K CB -0.170 32.328 32.500 -0.003 0.000 0.738 182 K HN 0.458 nan 8.250 nan 0.000 0.447 183 M N -0.214 119.384 119.600 -0.003 0.000 2.821 183 M HA 0.167 4.646 4.480 -0.000 0.000 0.304 183 M C 0.787 177.085 176.300 -0.003 0.000 1.233 183 M CA -0.393 54.906 55.300 -0.003 0.000 0.851 183 M CB 1.707 34.306 32.600 -0.003 0.000 1.723 183 M HN 0.087 nan 8.290 nan 0.000 0.493 184 N N -0.251 118.448 118.700 -0.002 0.000 2.210 184 N HA 0.236 4.976 4.740 -0.000 0.000 0.203 184 N C 0.183 175.693 175.510 -0.001 0.000 1.175 184 N CA -0.359 52.690 53.050 -0.001 0.000 0.894 184 N CB 0.756 39.243 38.487 -0.000 0.000 1.041 184 N HN 0.566 nan 8.380 nan 0.000 0.506 185 I N 1.882 122.452 120.570 -0.001 0.000 3.058 185 I HA -0.137 4.033 4.170 -0.000 0.000 0.299 185 I C -0.131 175.986 176.117 -0.001 0.000 1.238 185 I CA 0.275 61.575 61.300 -0.000 0.000 1.423 185 I CB 0.426 38.425 38.000 -0.001 0.000 1.330 185 I HN 0.199 nan 8.210 nan 0.000 0.589 186 D N 5.580 125.981 120.400 0.001 0.000 2.414 186 D HA 0.195 4.835 4.640 -0.000 0.000 0.242 186 D C -0.755 175.545 176.300 0.001 0.000 1.129 186 D CA 0.280 54.281 54.000 0.002 0.000 0.885 186 D CB 1.333 42.136 40.800 0.005 0.000 1.198 186 D HN 0.168 nan 8.370 nan 0.000 0.437 187 V N 4.139 124.052 119.914 -0.001 0.000 2.525 187 V HA 0.331 4.451 4.120 -0.000 0.000 0.299 187 V C 0.293 176.387 176.094 -0.001 0.000 1.034 187 V CA -0.680 61.619 62.300 -0.002 0.000 0.863 187 V CB 1.675 33.494 31.823 -0.006 0.000 0.999 187 V HN 0.350 nan 8.190 nan 0.000 0.423 188 I N 4.644 125.216 120.570 0.003 0.000 2.488 188 I HA 0.555 4.725 4.170 -0.000 0.000 0.299 188 I C -0.539 175.579 176.117 0.003 0.000 0.984 188 I CA -0.690 60.613 61.300 0.005 0.000 1.250 188 I CB 1.945 39.952 38.000 0.011 0.000 1.389 188 I HN 0.264 nan 8.210 nan 0.000 0.488 189 V N 4.758 124.672 119.914 0.001 0.000 2.577 189 V HA 0.659 4.779 4.120 -0.000 0.000 0.303 189 V C 0.556 176.652 176.094 0.003 0.000 1.042 189 V CA -0.362 61.937 62.300 -0.002 0.000 0.872 189 V CB 0.906 32.723 31.823 -0.011 0.000 0.998 189 V HN 1.100 nan 8.190 nan 0.000 0.423 190 G N 5.331 114.135 108.800 0.007 0.000 2.622 190 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.272 190 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.272 190 G C -0.389 174.525 174.900 0.024 0.000 1.308 190 G CA 0.167 45.275 45.100 0.013 0.000 0.919 190 G HN 0.791 nan 8.290 nan 0.000 0.565 191 N N -1.419 117.304 118.700 0.039 0.000 2.346 191 N HA 0.665 5.405 4.740 -0.000 0.000 0.289 191 N C -0.772 174.780 175.510 0.070 0.000 1.027 191 N CA -0.303 52.776 53.050 0.048 0.000 0.864 191 N CB 2.172 40.689 38.487 0.050 0.000 1.370 191 N HN 0.604 nan 8.380 nan 0.000 0.481 192 V N 1.746 121.689 119.914 0.048 0.000 2.841 192 V HA 0.422 4.542 4.120 -0.000 0.000 0.310 192 V C 0.466 176.576 176.094 0.027 0.000 1.090 192 V CA -0.679 61.650 62.300 0.048 0.000 0.930 192 V CB 2.092 33.919 31.823 0.007 0.000 1.014 192 V HN 0.564 nan 8.190 nan 0.000 0.425 193 V N -0.002 119.931 119.914 0.030 0.000 3.411 193 V HA 0.315 4.435 4.120 -0.000 0.000 0.287 193 V C 0.453 176.544 176.094 -0.005 0.000 1.543 193 V CA 0.529 62.831 62.300 0.004 0.000 1.028 193 V CB 0.225 32.048 31.823 -0.001 0.000 0.840 193 V HN 0.846 nan 8.190 nan 0.000 0.435 194 T N -1.807 112.749 114.554 0.002 0.000 2.918 194 T HA 0.539 4.889 4.350 -0.000 0.000 0.286 194 T C 0.685 175.363 174.700 -0.037 0.000 1.026 194 T CA 0.119 62.215 62.100 -0.006 0.000 1.031 194 T CB 2.330 71.214 68.868 0.026 0.000 1.046 194 T HN 0.399 nan 8.240 nan 0.000 0.479 195 E N 0.980 121.161 120.200 -0.032 0.000 2.106 195 E HA -0.049 4.301 4.350 -0.000 0.000 0.192 195 E C 2.386 178.949 176.600 -0.062 0.000 0.984 195 E CA 1.104 57.481 56.400 -0.039 0.000 0.806 195 E CB -0.603 29.084 29.700 -0.022 0.000 0.750 195 E HN 0.895 nan 8.360 nan 0.000 0.458 196 E N 1.779 121.944 120.200 -0.059 0.000 2.130 196 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 196 E C 2.069 178.499 176.600 -0.283 0.000 0.998 196 E CA 1.628 57.976 56.400 -0.086 0.000 0.806 196 E CB -0.801 28.899 29.700 0.001 0.000 0.738 196 E HN 0.399 nan 8.360 nan 0.000 0.459 197 A N 0.158 122.732 122.820 -0.410 0.000 1.929 197 A HA 0.000 4.320 4.320 -0.000 0.000 0.216 197 A C 2.681 180.021 177.584 -0.407 0.000 1.176 197 A CA 2.417 53.974 52.037 -0.799 0.000 0.628 197 A CB -0.664 18.083 19.000 -0.422 0.000 0.816 197 A HN 0.641 nan 8.150 nan 0.000 0.444 198 T N -1.926 112.505 114.554 -0.206 0.000 3.067 198 T HA -0.001 4.349 4.350 -0.000 0.000 0.261 198 T C 1.773 176.419 174.700 -0.090 0.000 1.110 198 T CA 1.462 63.493 62.100 -0.115 0.000 1.113 198 T CB -0.213 68.619 68.868 -0.060 0.000 0.917 198 T HN 0.476 nan 8.240 nan 0.000 0.499 199 K N 0.538 120.885 120.400 -0.089 0.000 2.025 199 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 199 K C 2.354 178.890 176.600 -0.106 0.000 1.049 199 K CA 1.538 57.797 56.287 -0.047 0.000 0.933 199 K CB -0.138 32.359 32.500 -0.005 0.000 0.714 199 K HN 0.504 nan 8.250 nan 0.000 0.438 200 E N 0.471 120.600 120.200 -0.118 0.000 2.106 200 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 200 E C 2.031 178.583 176.600 -0.080 0.000 0.984 200 E CA 0.764 57.119 56.400 -0.075 0.000 0.806 200 E CB 0.059 29.760 29.700 0.001 0.000 0.750 200 E HN 0.268 nan 8.360 nan 0.000 0.458 201 L N 0.584 121.749 121.223 -0.097 0.000 2.093 201 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 201 L C 2.436 179.243 176.870 -0.104 0.000 1.085 201 L CA 0.814 55.608 54.840 -0.076 0.000 0.755 201 L CB -0.327 41.693 42.059 -0.066 0.000 0.904 201 L HN 0.266 nan 8.230 nan 0.000 0.435 202 I N -0.210 120.268 120.570 -0.154 0.000 2.163 202 I HA -0.280 3.890 4.170 -0.000 0.000 0.240 202 I C 2.340 178.294 176.117 -0.272 0.000 1.081 202 I CA 1.276 62.434 61.300 -0.237 0.000 1.353 202 I CB -0.275 37.500 38.000 -0.376 0.000 1.054 202 I HN 0.232 nan 8.210 nan 0.000 0.407 203 E N 0.790 120.829 120.200 -0.268 0.000 2.331 203 E HA -0.192 4.158 4.350 -0.000 0.000 0.199 203 E C 1.428 177.954 176.600 -0.123 0.000 1.008 203 E CA 0.869 57.146 56.400 -0.204 0.000 0.843 203 E CB 0.036 29.653 29.700 -0.138 0.000 0.761 203 E HN 0.449 nan 8.360 nan 0.000 0.507 204 N N -1.424 117.215 118.700 -0.101 0.000 2.236 204 N HA 0.055 4.795 4.740 -0.000 0.000 0.196 204 N C 0.488 175.962 175.510 -0.061 0.000 1.114 204 N CA 0.754 53.766 53.050 -0.064 0.000 0.859 204 N CB 1.659 40.121 38.487 -0.042 0.000 0.982 204 N HN 0.207 nan 8.380 nan 0.000 0.493 205 G N 0.724 109.475 108.800 -0.081 0.000 2.141 205 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.164 205 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.164 205 G C 0.031 174.900 174.900 -0.053 0.000 1.009 205 G CA -0.084 44.977 45.100 -0.065 0.000 0.677 205 G HN 0.438 nan 8.290 nan 0.000 0.508 206 A N 0.215 122.999 122.820 -0.060 0.000 2.440 206 A HA 0.581 4.901 4.320 -0.000 0.000 0.251 206 A C 0.995 178.558 177.584 -0.036 0.000 1.089 206 A CA 0.542 52.554 52.037 -0.042 0.000 0.779 206 A CB 0.367 19.342 19.000 -0.041 0.000 1.022 206 A HN 0.206 nan 8.150 nan 0.000 0.492 207 D N 1.392 121.782 120.400 -0.016 0.000 2.360 207 D HA 0.248 4.888 4.640 -0.000 0.000 0.210 207 D C 0.695 177.002 176.300 0.012 0.000 1.047 207 D CA 1.279 55.279 54.000 -0.001 0.000 0.854 207 D CB 0.653 41.455 40.800 0.004 0.000 0.936 207 D HN 0.721 nan 8.370 nan 0.000 0.514 208 G N 1.090 109.895 108.800 0.008 0.000 2.667 208 G HA2 0.508 4.468 3.960 -0.000 0.000 0.294 208 G HA3 0.508 4.468 3.960 -0.000 0.000 0.294 208 G C -1.436 173.469 174.900 0.008 0.000 1.467 208 G CA -0.775 44.335 45.100 0.017 0.000 0.852 208 G HN 0.064 nan 8.290 nan 0.000 0.521 209 I N -1.098 119.477 120.570 0.009 0.000 2.569 209 I HA 0.651 4.821 4.170 -0.000 0.000 0.290 209 I C -0.645 175.478 176.117 0.010 0.000 1.088 209 I CA -1.152 60.149 61.300 0.003 0.000 1.047 209 I CB 2.348 40.341 38.000 -0.012 0.000 1.237 209 I HN 0.604 nan 8.210 nan 0.000 0.421 210 K N 5.204 125.612 120.400 0.013 0.000 2.095 210 K HA 0.763 5.083 4.320 -0.000 0.000 0.252 210 K C -1.082 175.528 176.600 0.017 0.000 0.977 210 K CA -0.903 55.395 56.287 0.020 0.000 0.900 210 K CB 2.498 35.013 32.500 0.025 0.000 1.060 210 K HN 0.474 nan 8.250 nan 0.000 0.449 211 V N 0.611 120.537 119.914 0.020 0.000 2.407 211 V HA 0.630 4.750 4.120 -0.000 0.000 0.291 211 V C -0.309 175.795 176.094 0.017 0.000 1.018 211 V CA -0.472 61.836 62.300 0.013 0.000 0.842 211 V CB 1.231 33.054 31.823 0.000 0.000 0.996 211 V HN 1.049 nan 8.190 nan 0.000 0.426 212 G N 5.946 114.756 108.800 0.016 0.000 1.895 212 G HA2 0.491 4.451 3.960 -0.000 0.000 0.302 212 G HA3 0.491 4.451 3.960 -0.000 0.000 0.302 212 G C -1.465 173.444 174.900 0.016 0.000 1.691 212 G CA -0.407 44.702 45.100 0.014 0.000 0.929 212 G HN 0.380 nan 8.290 nan 0.000 0.629 224 V N 2.424 122.330 119.914 -0.013 0.000 2.446 224 V HA 0.140 4.260 4.120 -0.000 0.000 0.244 224 V C 2.982 179.066 176.094 -0.017 0.000 1.039 224 V CA 1.983 64.275 62.300 -0.013 0.000 1.045 224 V CB -0.510 31.306 31.823 -0.011 0.000 0.681 224 V HN 0.596 nan 8.190 nan 0.000 0.459 225 A N 0.182 122.991 122.820 -0.019 0.000 1.837 225 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 225 A C 2.279 179.845 177.584 -0.029 0.000 1.210 225 A CA 2.507 54.529 52.037 -0.026 0.000 0.632 225 A CB -1.317 17.666 19.000 -0.028 0.000 0.843 225 A HN 1.421 nan 8.150 nan 0.000 0.448 226 G N -3.242 105.542 108.800 -0.027 0.000 2.159 226 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.256 226 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.256 226 G C 0.120 175.000 174.900 -0.033 0.000 0.977 226 G CA 0.301 45.385 45.100 -0.027 0.000 0.652 226 G HN 1.256 nan 8.290 nan 0.000 0.531 227 V N -0.009 119.881 119.914 -0.040 0.000 2.604 227 V HA 0.946 5.066 4.120 -0.000 0.000 0.305 227 V C 0.545 176.612 176.094 -0.044 0.000 1.043 227 V CA 0.241 62.511 62.300 -0.050 0.000 0.888 227 V CB 1.648 33.427 31.823 -0.073 0.000 0.995 227 V HN 1.640 nan 8.190 nan 0.000 0.429 228 G N 2.661 111.435 108.800 -0.043 0.000 2.386 228 G HA2 0.433 4.393 3.960 -0.000 0.000 0.302 228 G HA3 0.433 4.393 3.960 -0.000 0.000 0.302 228 G C -2.005 172.871 174.900 -0.040 0.000 1.629 228 G CA -0.530 44.547 45.100 -0.039 0.000 0.917 228 G HN 0.531 nan 8.290 nan 0.000 0.676 229 V N 2.400 122.289 119.914 -0.040 0.000 2.483 229 V HA 0.584 4.704 4.120 -0.000 0.000 0.295 229 V C -1.735 174.317 176.094 -0.071 0.000 1.035 229 V CA -1.422 60.848 62.300 -0.049 0.000 0.896 229 V CB 1.917 33.715 31.823 -0.042 0.000 0.986 229 V HN 0.666 nan 8.190 nan 0.000 0.447 230 P HA 0.095 nan 4.420 nan 0.000 0.268 230 P C 0.626 177.808 177.300 -0.198 0.000 1.208 230 P CA -0.179 62.837 63.100 -0.140 0.000 0.777 230 P CB 0.530 32.144 31.700 -0.144 0.000 0.875 231 Q N 1.071 120.689 119.800 -0.304 0.000 2.050 231 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 231 Q C 1.786 177.544 176.000 -0.403 0.000 0.980 231 Q CA 1.629 57.207 55.803 -0.375 0.000 0.840 231 Q CB -0.340 28.042 28.738 -0.594 0.000 0.898 231 Q HN 0.494 nan 8.270 nan 0.000 0.424 232 I N 0.063 120.317 120.570 -0.526 0.000 2.315 232 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 232 I C 1.921 177.910 176.117 -0.213 0.000 1.117 232 I CA 1.188 62.257 61.300 -0.384 0.000 1.404 232 I CB -0.738 37.000 38.000 -0.437 0.000 1.071 232 I HN 0.155 nan 8.210 nan 0.000 0.419 233 T N 0.839 115.287 114.554 -0.177 0.000 3.014 233 T HA 0.083 4.433 4.350 -0.000 0.000 0.263 233 T C 2.014 176.665 174.700 -0.083 0.000 1.078 233 T CA 1.052 63.093 62.100 -0.098 0.000 1.135 233 T CB 0.092 68.913 68.868 -0.077 0.000 0.895 233 T HN 0.404 nan 8.240 nan 0.000 0.480 234 A N 1.509 124.269 122.820 -0.100 0.000 1.855 234 A HA 0.046 4.366 4.320 -0.000 0.000 0.215 234 A C 2.136 179.680 177.584 -0.067 0.000 1.191 234 A CA 1.064 53.057 52.037 -0.074 0.000 0.613 234 A CB -0.746 18.210 19.000 -0.074 0.000 0.829 234 A HN 0.504 nan 8.150 nan 0.000 0.442 235 I N -0.538 119.984 120.570 -0.079 0.000 2.530 235 I HA -0.254 3.916 4.170 -0.000 0.000 0.257 235 I C 2.440 178.510 176.117 -0.078 0.000 1.179 235 I CA 1.564 62.825 61.300 -0.064 0.000 1.440 235 I CB -0.271 37.703 38.000 -0.043 0.000 1.087 235 I HN 0.478 nan 8.210 nan 0.000 0.440 236 E N 1.032 121.189 120.200 -0.071 0.000 2.033 236 E HA -0.162 4.188 4.350 -0.000 0.000 0.189 236 E C 2.162 178.726 176.600 -0.059 0.000 0.979 236 E CA 0.922 57.287 56.400 -0.058 0.000 0.802 236 E CB 0.175 29.860 29.700 -0.025 0.000 0.763 236 E HN 0.328 nan 8.360 nan 0.000 0.449 237 K N -0.205 120.166 120.400 -0.049 0.000 2.097 237 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 237 K C 2.185 178.758 176.600 -0.045 0.000 1.049 237 K CA 1.278 57.541 56.287 -0.041 0.000 0.933 237 K CB -0.091 32.390 32.500 -0.033 0.000 0.717 237 K HN 0.238 nan 8.250 nan 0.000 0.442 238 C N 0.502 119.771 119.300 -0.051 0.000 2.446 238 C HA 0.003 4.463 4.460 -0.000 0.000 0.279 238 C C 2.626 177.581 174.990 -0.060 0.000 1.366 238 C CA 0.605 59.594 59.018 -0.048 0.000 1.763 238 C CB -0.590 27.124 27.740 -0.043 0.000 1.929 238 C HN 0.413 nan 8.230 nan 0.000 0.509 239 S N 1.266 116.909 115.700 -0.095 0.000 2.414 239 S HA -0.100 4.370 4.470 -0.000 0.000 0.227 239 S C 1.972 176.503 174.600 -0.115 0.000 1.022 239 S CA 1.149 59.262 58.200 -0.146 0.000 0.958 239 S CB -0.288 62.768 63.200 -0.240 0.000 0.797 239 S HN 0.707 nan 8.310 nan 0.000 0.493 240 S N 1.763 117.414 115.700 -0.082 0.000 2.381 240 S HA -0.152 4.318 4.470 -0.000 0.000 0.230 240 S C 1.932 176.501 174.600 -0.052 0.000 1.052 240 S CA 1.762 59.925 58.200 -0.062 0.000 1.068 240 S CB -0.562 62.613 63.200 -0.042 0.000 0.918 240 S HN 0.401 nan 8.310 nan 0.000 0.448 241 V N 1.331 121.233 119.914 -0.020 0.000 2.374 241 V HA 0.065 4.184 4.120 -0.000 0.000 0.241 241 V C 2.635 178.786 176.094 0.095 0.000 1.034 241 V CA 1.233 63.559 62.300 0.042 0.000 1.037 241 V CB -1.262 30.610 31.823 0.082 0.000 0.682 241 V HN 0.528 nan 8.190 nan 0.000 0.463 242 A N 1.015 123.876 122.820 0.068 0.000 1.858 242 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 242 A C 1.830 179.447 177.584 0.056 0.000 1.190 242 A CA 1.599 53.698 52.037 0.103 0.000 0.617 242 A CB -0.865 18.153 19.000 0.030 0.000 0.827 242 A HN 0.660 nan 8.150 nan 0.000 0.443 243 S N -0.714 114.954 115.700 -0.053 0.000 3.829 243 S HA 0.421 4.891 4.470 -0.000 0.000 0.250 243 S C 0.177 174.735 174.600 -0.071 0.000 1.263 243 S CA 0.465 58.626 58.200 -0.065 0.000 0.955 243 S CB 0.377 63.467 63.200 -0.184 0.000 1.611 243 S HN 0.604 nan 8.310 nan 0.000 0.483 244 K N 0.672 121.020 120.400 -0.087 0.000 1.429 244 K HA 0.079 4.399 4.320 -0.000 0.000 0.089 244 K C -0.266 176.087 176.600 -0.411 0.000 2.304 244 K CA 0.036 56.166 56.287 -0.261 0.000 1.024 244 K CB -0.374 31.902 32.500 -0.374 0.000 2.538 244 K HN 0.498 nan 8.250 nan 0.000 0.354 245 F N 0.691 120.644 119.950 0.006 0.000 2.682 245 F HA 0.288 4.815 4.527 -0.000 0.000 0.308 245 F C 1.218 177.032 175.800 0.023 0.000 1.093 245 F CA 0.489 58.495 58.000 0.010 0.000 1.244 245 F CB 1.969 40.969 39.000 0.001 0.000 1.052 245 F HN 0.274 nan 8.300 nan 0.000 0.573 246 G N 1.389 110.291 108.800 0.170 0.000 2.143 246 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.248 246 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.248 246 G C 0.065 175.052 174.900 0.146 0.000 0.991 246 G CA -0.284 44.903 45.100 0.145 0.000 0.689 246 G HN 0.164 nan 8.290 nan 0.000 0.522 247 I N 1.476 122.137 120.570 0.152 0.000 2.312 247 I HA 0.279 4.449 4.170 -0.000 0.000 0.291 247 I C -1.957 174.218 176.117 0.097 0.000 1.031 247 I CA -2.446 58.921 61.300 0.112 0.000 1.293 247 I CB 0.960 39.018 38.000 0.097 0.000 1.403 247 I HN -0.117 nan 8.210 nan 0.000 0.484 248 P HA 0.364 nan 4.420 nan 0.000 0.275 248 P C -0.307 177.038 177.300 0.075 0.000 1.227 248 P CA -0.237 62.936 63.100 0.121 0.000 0.781 248 P CB 1.014 32.791 31.700 0.129 0.000 0.906 249 I N 3.132 123.741 120.570 0.065 0.000 2.437 249 I HA 0.311 4.481 4.170 -0.000 0.000 0.298 249 I C -0.022 176.131 176.117 0.060 0.000 0.984 249 I CA -0.747 60.575 61.300 0.036 0.000 1.214 249 I CB 1.085 39.078 38.000 -0.011 0.000 1.365 249 I HN 0.139 nan 8.210 nan 0.000 0.469 250 I N 5.378 125.975 120.570 0.046 0.000 2.362 250 I HA 0.360 4.530 4.170 -0.000 0.000 0.289 250 I C 0.236 176.383 176.117 0.050 0.000 0.994 250 I CA -0.114 61.217 61.300 0.051 0.000 1.158 250 I CB 1.704 39.728 38.000 0.040 0.000 1.315 250 I HN 0.517 nan 8.210 nan 0.000 0.451 251 A N 4.334 127.194 122.820 0.065 0.000 2.343 251 A HA 0.446 4.766 4.320 -0.000 0.000 0.305 251 A C -0.491 177.137 177.584 0.073 0.000 1.308 251 A CA -0.217 51.870 52.037 0.083 0.000 0.949 251 A CB -0.220 18.856 19.000 0.127 0.000 1.148 251 A HN 0.647 nan 8.150 nan 0.000 0.545 252 D N 2.225 122.662 120.400 0.063 0.000 2.303 252 D HA 0.531 5.171 4.640 -0.000 0.000 0.236 252 D C 0.420 176.753 176.300 0.055 0.000 1.068 252 D CA 1.223 55.252 54.000 0.048 0.000 0.830 252 D CB 1.070 41.891 40.800 0.035 0.000 1.109 252 D HN 1.206 nan 8.370 nan 0.000 0.496 253 G N 1.932 110.760 108.800 0.047 0.000 2.764 253 G HA2 0.383 4.343 3.960 -0.000 0.000 0.686 253 G HA3 0.383 4.343 3.960 -0.000 0.000 0.686 253 G C 0.706 175.659 174.900 0.088 0.000 1.258 253 G CA -0.028 45.097 45.100 0.042 0.000 0.846 253 G HN 1.528 nan 8.290 nan 0.000 0.596 254 G N -0.368 108.472 108.800 0.067 0.000 2.163 254 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.213 254 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.213 254 G C 0.270 175.212 174.900 0.070 0.000 0.991 254 G CA 0.328 45.507 45.100 0.132 0.000 0.653 254 G HN 1.616 nan 8.290 nan 0.000 0.518 255 I N 1.853 122.385 120.570 -0.063 0.000 2.313 255 I HA 0.332 4.502 4.170 -0.000 0.000 0.286 255 I C 1.544 177.513 176.117 -0.247 0.000 1.091 255 I CA -0.370 60.800 61.300 -0.217 0.000 1.216 255 I CB 0.451 38.342 38.000 -0.183 0.000 1.434 255 I HN 0.153 nan 8.210 nan 0.000 0.487 256 R N 4.544 124.796 120.500 -0.412 0.000 2.066 256 R HA 0.043 4.383 4.340 -0.000 0.000 0.224 256 R C -0.330 175.678 176.300 -0.487 0.000 1.122 256 R CA 1.245 57.007 56.100 -0.565 0.000 0.974 256 R CB 0.197 29.905 30.300 -0.987 0.000 0.871 256 R HN 0.561 nan 8.270 nan 0.000 0.435 257 Y N -3.969 116.272 120.300 -0.098 0.000 2.744 257 Y HA 0.331 4.881 4.550 -0.000 0.000 0.330 257 Y C 1.217 177.052 175.900 -0.109 0.000 1.263 257 Y CA -1.463 56.585 58.100 -0.086 0.000 1.065 257 Y CB 0.243 38.667 38.460 -0.060 0.000 1.306 257 Y HN -0.274 nan 8.280 nan 0.000 0.459 258 S N 0.384 116.178 115.700 0.157 0.000 2.389 258 S HA -0.253 4.217 4.470 -0.000 0.000 0.231 258 S C 2.015 176.634 174.600 0.031 0.000 1.052 258 S CA 2.092 60.323 58.200 0.052 0.000 1.053 258 S CB -1.125 62.094 63.200 0.032 0.000 0.886 258 S HN 1.064 nan 8.310 nan 0.000 0.456 259 G N 1.977 110.829 108.800 0.086 0.000 2.469 259 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 259 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 259 G C 1.011 175.887 174.900 -0.040 0.000 1.136 259 G CA 1.230 46.358 45.100 0.046 0.000 0.759 259 G HN 0.434 nan 8.290 nan 0.000 0.562 260 D N 0.187 120.497 120.400 -0.149 0.000 2.149 260 D HA -0.049 4.591 4.640 -0.000 0.000 0.201 260 D C 2.335 178.331 176.300 -0.506 0.000 0.972 260 D CA -0.012 53.656 54.000 -0.554 0.000 0.835 260 D CB -0.116 40.196 40.800 -0.813 0.000 0.966 260 D HN 0.193 nan 8.370 nan 0.000 0.476 261 I N 1.241 121.653 120.570 -0.263 0.000 2.226 261 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 261 I C 2.152 178.230 176.117 -0.066 0.000 1.100 261 I CA 1.297 62.505 61.300 -0.152 0.000 1.374 261 I CB -0.925 37.023 38.000 -0.086 0.000 1.057 261 I HN -0.048 nan 8.210 nan 0.000 0.413 262 G N 0.736 109.515 108.800 -0.035 0.000 2.433 262 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 262 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 262 G C 1.759 176.690 174.900 0.052 0.000 1.186 262 G CA 0.551 45.664 45.100 0.023 0.000 0.779 262 G HN 0.356 nan 8.290 nan 0.000 0.543 263 K N 0.654 121.074 120.400 0.033 0.000 2.211 263 K HA -0.014 4.306 4.320 -0.000 0.000 0.204 263 K C 2.849 179.561 176.600 0.187 0.000 1.047 263 K CA 0.853 57.202 56.287 0.105 0.000 0.935 263 K CB -0.159 32.433 32.500 0.154 0.000 0.728 263 K HN 0.308 nan 8.250 nan 0.000 0.452 264 A N 1.489 124.407 122.820 0.163 0.000 1.832 264 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 264 A C 2.085 179.777 177.584 0.180 0.000 1.200 264 A CA 1.139 53.324 52.037 0.247 0.000 0.610 264 A CB -0.684 18.411 19.000 0.157 0.000 0.842 264 A HN 0.159 nan 8.150 nan 0.000 0.444 265 L N -0.473 120.854 121.223 0.174 0.000 2.265 265 L HA -0.142 4.198 4.340 -0.000 0.000 0.215 265 L C 2.835 179.925 176.870 0.367 0.000 1.117 265 L CA 0.849 55.853 54.840 0.274 0.000 0.782 265 L CB -0.517 41.673 42.059 0.218 0.000 0.914 265 L HN 0.426 nan 8.230 nan 0.000 0.441 266 A N -0.565 122.407 122.820 0.253 0.000 2.066 266 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 266 A C 1.930 179.649 177.584 0.225 0.000 1.157 266 A CA 1.038 53.237 52.037 0.270 0.000 0.670 266 A CB -0.230 18.888 19.000 0.196 0.000 0.804 266 A HN 0.240 nan 8.150 nan 0.000 0.453 267 V N -1.423 118.567 119.914 0.127 0.000 3.376 267 V HA 0.441 4.561 4.120 -0.000 0.000 0.313 267 V C 1.389 177.424 176.094 -0.098 0.000 1.393 267 V CA 0.730 63.058 62.300 0.046 0.000 1.125 267 V CB -0.306 31.529 31.823 0.020 0.000 1.037 267 V HN 0.877 nan 8.190 nan 0.000 0.440 268 G N 0.130 108.792 108.800 -0.229 0.000 2.318 268 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.172 268 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.172 268 G C 0.329 174.958 174.900 -0.452 0.000 1.002 268 G CA -0.097 44.623 45.100 -0.633 0.000 0.697 268 G HN 0.812 nan 8.290 nan 0.000 0.483 269 A N 0.577 123.372 122.820 -0.042 0.000 2.388 269 A HA 0.751 5.071 4.320 -0.000 0.000 0.257 269 A C 1.369 179.164 177.584 0.352 0.000 1.095 269 A CA 1.123 53.223 52.037 0.106 0.000 0.791 269 A CB 0.820 19.895 19.000 0.124 0.000 1.029 269 A HN 0.706 nan 8.150 nan 0.000 0.489 270 S N -0.022 115.873 115.700 0.325 0.000 2.470 270 S HA 0.150 4.620 4.470 -0.000 0.000 0.222 270 S C 0.588 175.308 174.600 0.201 0.000 1.024 270 S CA 0.789 59.227 58.200 0.396 0.000 0.931 270 S CB -0.147 63.256 63.200 0.338 0.000 0.791 270 S HN 1.188 nan 8.310 nan 0.000 0.513 271 S N -0.383 115.404 115.700 0.145 0.000 2.547 271 S HA 0.638 5.108 4.470 -0.000 0.000 0.270 271 S C -1.085 173.557 174.600 0.071 0.000 1.150 271 S CA -0.769 57.483 58.200 0.087 0.000 0.850 271 S CB 1.585 64.822 63.200 0.062 0.000 1.118 271 S HN -0.060 nan 8.310 nan 0.000 0.461 272 V N 2.913 122.854 119.914 0.044 0.000 2.617 272 V HA 0.610 4.729 4.120 -0.000 0.000 0.298 272 V C -0.273 175.828 176.094 0.013 0.000 1.048 272 V CA -0.930 61.385 62.300 0.025 0.000 0.964 272 V CB 1.766 33.583 31.823 -0.010 0.000 1.004 272 V HN 0.979 nan 8.190 nan 0.000 0.466 273 M N 6.972 126.579 119.600 0.013 0.000 2.205 273 M HA 0.578 5.058 4.480 -0.000 0.000 0.344 273 M C -0.770 175.524 176.300 -0.009 0.000 1.085 273 M CA -0.601 54.702 55.300 0.005 0.000 1.001 273 M CB 1.096 33.705 32.600 0.015 0.000 1.626 273 M HN 0.674 nan 8.290 nan 0.000 0.442 274 I N 1.642 122.202 120.570 -0.017 0.000 2.437 274 I HA 0.840 5.010 4.170 -0.000 0.000 0.298 274 I C 0.092 176.196 176.117 -0.021 0.000 0.984 274 I CA -0.427 60.856 61.300 -0.029 0.000 1.214 274 I CB 1.597 39.575 38.000 -0.036 0.000 1.365 274 I HN 0.781 nan 8.210 nan 0.000 0.469 275 G N 2.766 111.550 108.800 -0.026 0.000 2.474 275 G HA2 0.015 3.975 3.960 -0.000 0.000 0.182 275 G HA3 0.015 3.975 3.960 -0.000 0.000 0.182 275 G C 1.005 175.890 174.900 -0.024 0.000 1.702 275 G CA 0.511 45.601 45.100 -0.017 0.000 0.708 275 G HN 0.661 nan 8.290 nan 0.000 0.753 276 S N 0.627 116.309 115.700 -0.030 0.000 2.469 276 S HA -0.038 4.431 4.470 -0.000 0.000 0.238 276 S C 2.131 176.706 174.600 -0.042 0.000 0.998 276 S CA 0.987 59.166 58.200 -0.035 0.000 0.957 276 S CB -0.130 63.048 63.200 -0.038 0.000 0.764 276 S HN 0.100 nan 8.310 nan 0.000 0.514 277 I N 1.310 121.852 120.570 -0.047 0.000 2.676 277 I HA 0.132 4.302 4.170 -0.000 0.000 0.259 277 I C 1.322 177.408 176.117 -0.051 0.000 1.194 277 I CA 0.696 61.967 61.300 -0.048 0.000 1.473 277 I CB -0.444 37.526 38.000 -0.050 0.000 1.096 277 I HN 0.342 nan 8.210 nan 0.000 0.443 278 L N -0.866 120.329 121.223 -0.046 0.000 3.017 278 L HA 0.365 4.705 4.340 -0.000 0.000 0.255 278 L C 1.892 178.736 176.870 -0.043 0.000 1.247 278 L CA -0.086 54.723 54.840 -0.050 0.000 1.038 278 L CB -0.260 41.775 42.059 -0.040 0.000 1.380 278 L HN 0.023 nan 8.230 nan 0.000 0.548 279 A N 0.555 123.350 122.820 -0.042 0.000 1.840 279 A HA 0.061 4.381 4.320 -0.000 0.000 0.214 279 A C 1.814 179.394 177.584 -0.007 0.000 1.198 279 A CA 1.431 53.456 52.037 -0.021 0.000 0.608 279 A CB -0.591 18.394 19.000 -0.025 0.000 0.839 279 A HN 0.397 nan 8.150 nan 0.000 0.443 280 G N 0.718 109.494 108.800 -0.040 0.000 3.949 280 G HA2 0.417 4.377 3.960 -0.000 0.000 0.295 280 G HA3 0.417 4.377 3.960 -0.000 0.000 0.295 280 G C 0.285 175.099 174.900 -0.144 0.000 1.286 280 G CA 0.450 45.541 45.100 -0.015 0.000 1.171 280 G HN 0.559 nan 8.290 nan 0.000 0.586 281 T N -2.881 111.597 114.554 -0.127 0.000 2.922 281 T HA 0.318 4.668 4.350 -0.000 0.000 0.285 281 T C 1.090 175.747 174.700 -0.072 0.000 1.005 281 T CA -0.472 61.505 62.100 -0.205 0.000 1.061 281 T CB 2.415 71.197 68.868 -0.144 0.000 1.007 281 T HN 0.038 nan 8.240 nan 0.000 0.502 282 E N 0.743 120.910 120.200 -0.055 0.000 2.187 282 E HA -0.196 4.154 4.350 -0.000 0.000 0.199 282 E C 1.437 178.073 176.600 0.061 0.000 1.004 282 E CA 1.603 58.072 56.400 0.114 0.000 0.813 282 E CB -0.231 29.541 29.700 0.120 0.000 0.736 282 E HN 0.792 nan 8.360 nan 0.000 0.468 283 E N -0.398 119.804 120.200 0.004 0.000 2.474 283 E HA 0.094 4.444 4.350 -0.000 0.000 0.194 283 E C 0.272 176.861 176.600 -0.018 0.000 1.041 283 E CA 0.351 56.737 56.400 -0.024 0.000 0.874 283 E CB 0.322 29.990 29.700 -0.054 0.000 0.914 283 E HN 0.139 nan 8.360 nan 0.000 0.498 284 S N 0.884 116.590 115.700 0.010 0.000 2.585 284 S HA 0.103 4.573 4.470 -0.000 0.000 0.273 284 S C -1.630 173.007 174.600 0.061 0.000 1.339 284 S CA -1.295 56.927 58.200 0.036 0.000 1.028 284 S CB 1.023 64.247 63.200 0.040 0.000 0.906 284 S HN -0.223 nan 8.310 nan 0.000 0.528 285 P HA 0.050 nan 4.420 nan 0.000 0.217 285 P C 0.930 178.252 177.300 0.037 0.000 1.148 285 P CA 1.181 64.322 63.100 0.068 0.000 0.828 285 P CB -0.498 31.253 31.700 0.086 0.000 0.783 286 G N -0.616 108.224 108.800 0.067 0.000 2.716 286 G HA2 0.388 4.348 3.960 -0.000 0.000 0.251 286 G HA3 0.388 4.348 3.960 -0.000 0.000 0.251 286 G C -0.180 174.747 174.900 0.045 0.000 1.224 286 G CA -0.020 45.104 45.100 0.040 0.000 0.891 286 G HN 0.316 nan 8.290 nan 0.000 0.561 287 E N -0.145 120.073 120.200 0.030 0.000 2.202 287 E HA 0.512 4.862 4.350 -0.000 0.000 0.272 287 E C 0.139 176.768 176.600 0.049 0.000 0.951 287 E CA -0.861 55.559 56.400 0.034 0.000 0.813 287 E CB 0.960 30.665 29.700 0.008 0.000 1.151 287 E HN 0.585 nan 8.360 nan 0.000 0.398 288 K N 0.500 120.908 120.400 0.013 0.000 2.180 288 K HA 0.471 4.791 4.320 -0.000 0.000 0.251 288 K C -0.142 176.452 176.600 -0.011 0.000 1.014 288 K CA -0.022 56.243 56.287 -0.036 0.000 0.913 288 K CB 0.709 33.118 32.500 -0.152 0.000 1.008 288 K HN 0.749 nan 8.250 nan 0.000 0.490 289 E N 1.717 121.913 120.200 -0.006 0.000 2.649 289 E HA 0.067 4.417 4.350 -0.000 0.000 0.308 289 E C -2.084 174.542 176.600 0.044 0.000 1.017 289 E CA -0.500 55.912 56.400 0.019 0.000 0.848 289 E CB 0.966 30.691 29.700 0.041 0.000 1.240 289 E HN 0.440 nan 8.360 nan 0.000 0.421 290 L N 5.971 127.208 121.223 0.024 0.000 2.275 290 L HA 0.434 4.773 4.340 -0.000 0.000 0.288 290 L C -0.443 176.439 176.870 0.020 0.000 1.046 290 L CA -0.307 54.560 54.840 0.044 0.000 0.805 290 L CB 0.567 42.639 42.059 0.021 0.000 1.193 290 L HN 0.598 nan 8.230 nan 0.000 0.426 291 I N 3.574 124.155 120.570 0.018 0.000 5.682 291 I HA 0.295 4.465 4.170 -0.000 0.000 0.235 291 I C 1.280 177.382 176.117 -0.025 0.000 0.788 291 I CA 0.289 61.546 61.300 -0.072 0.000 2.300 291 I CB -1.000 36.839 38.000 -0.267 0.000 1.429 291 I HN 0.693 nan 8.210 nan 0.000 0.494 292 G N 1.295 110.079 108.800 -0.025 0.000 3.101 292 G HA2 0.352 4.312 3.960 -0.000 0.000 0.272 292 G HA3 0.352 4.312 3.960 -0.000 0.000 0.272 292 G C 0.525 175.467 174.900 0.070 0.000 0.801 292 G CA 0.612 45.724 45.100 0.021 0.000 1.978 292 G HN 0.797 nan 8.290 nan 0.000 0.591 293 D N -0.057 120.377 120.400 0.057 0.000 2.792 293 D HA -0.117 4.523 4.640 -0.000 0.000 0.231 293 D C 0.794 177.146 176.300 0.087 0.000 1.160 293 D CA 1.604 55.639 54.000 0.058 0.000 0.697 293 D CB -2.135 38.691 40.800 0.042 0.000 1.070 293 D HN 1.370 nan 8.370 nan 0.000 0.426 294 T N -4.772 109.868 114.554 0.144 0.000 2.923 294 T HA 0.623 4.973 4.350 -0.000 0.000 0.311 294 T C -0.479 174.367 174.700 0.243 0.000 1.183 294 T CA -0.217 61.983 62.100 0.167 0.000 1.020 294 T CB 2.207 71.190 68.868 0.191 0.000 1.165 294 T HN 0.827 nan 8.240 nan 0.000 0.482 295 V N 2.948 122.933 119.914 0.118 0.000 2.383 295 V HA 0.473 4.593 4.120 -0.000 0.000 0.275 295 V C -0.988 175.155 176.094 0.081 0.000 1.036 295 V CA -0.497 61.861 62.300 0.098 0.000 0.889 295 V CB -0.163 31.607 31.823 -0.089 0.000 0.985 295 V HN 0.828 nan 8.190 nan 0.000 0.459 296 Y N 3.101 123.419 120.300 0.030 0.000 2.567 296 Y HA 0.647 5.197 4.550 -0.000 0.000 0.333 296 Y C 0.266 176.216 175.900 0.083 0.000 1.106 296 Y CA -1.113 57.029 58.100 0.071 0.000 1.157 296 Y CB 1.719 40.208 38.460 0.049 0.000 1.277 296 Y HN 0.450 nan 8.280 nan 0.000 0.490 297 K N 0.307 120.875 120.400 0.280 0.000 2.340 297 K HA 0.612 4.932 4.320 -0.000 0.000 0.244 297 K C -1.904 174.901 176.600 0.342 0.000 0.973 297 K CA -0.474 55.967 56.287 0.256 0.000 0.828 297 K CB 1.625 34.280 32.500 0.259 0.000 1.226 297 K HN 0.624 nan 8.250 nan 0.000 0.437 335 V N 0.755 120.711 119.914 0.070 0.000 2.841 335 V HA 0.820 4.940 4.120 -0.000 0.000 0.310 335 V C -0.665 175.415 176.094 -0.023 0.000 1.090 335 V CA -0.018 62.298 62.300 0.026 0.000 0.930 335 V CB 1.762 33.576 31.823 -0.016 0.000 1.014 335 V HN 1.070 nan 8.190 nan 0.000 0.425 336 K N 4.670 124.960 120.400 -0.183 0.000 2.412 336 K HA 0.308 4.628 4.320 -0.000 0.000 0.284 336 K C -0.535 175.986 176.600 -0.131 0.000 1.046 336 K CA 0.201 56.260 56.287 -0.380 0.000 0.999 336 K CB -0.096 32.166 32.500 -0.397 0.000 0.941 336 K HN 1.070 nan 8.250 nan 0.000 0.474 337 Y N 1.806 121.985 120.300 -0.202 0.000 2.610 337 Y HA 0.082 4.632 4.550 -0.000 0.000 0.332 337 Y C 0.934 176.789 175.900 -0.076 0.000 1.201 337 Y CA 0.703 58.749 58.100 -0.090 0.000 1.465 337 Y CB 0.906 39.336 38.460 -0.050 0.000 1.283 337 Y HN 0.708 nan 8.280 nan 0.000 0.563 338 K N 4.973 125.019 120.400 -0.591 0.000 2.387 338 K HA 0.321 4.641 4.320 -0.000 0.000 0.203 338 K C 0.657 176.956 176.600 -0.502 0.000 1.030 338 K CA 0.335 56.375 56.287 -0.413 0.000 1.099 338 K CB 0.385 32.736 32.500 -0.247 0.000 0.863 338 K HN 1.066 nan 8.250 nan 0.000 0.529 339 G N 2.057 110.261 108.800 -0.993 0.000 2.642 339 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.231 339 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.231 339 G C -0.821 173.887 174.900 -0.320 0.000 1.338 339 G CA -0.689 44.106 45.100 -0.509 0.000 0.883 339 G HN 0.270 nan 8.290 nan 0.000 0.570 340 E N 0.171 120.298 120.200 -0.121 0.000 2.392 340 E HA 0.218 4.568 4.350 -0.000 0.000 0.264 340 E C 1.710 178.259 176.600 -0.084 0.000 1.024 340 E CA 0.127 56.485 56.400 -0.071 0.000 0.903 340 E CB 0.858 30.546 29.700 -0.019 0.000 0.963 340 E HN 0.566 nan 8.360 nan 0.000 0.432 341 M N 3.358 122.915 119.600 -0.071 0.000 2.132 341 M HA -0.184 4.296 4.480 -0.000 0.000 0.263 341 M C 1.814 178.082 176.300 -0.053 0.000 1.065 341 M CA 1.827 57.085 55.300 -0.069 0.000 1.122 341 M CB -0.124 32.440 32.600 -0.061 0.000 1.365 341 M HN 0.603 nan 8.290 nan 0.000 0.411 342 E N -0.125 120.051 120.200 -0.041 0.000 2.171 342 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 342 E C 1.901 178.483 176.600 -0.030 0.000 0.997 342 E CA 1.470 57.850 56.400 -0.032 0.000 0.810 342 E CB -0.342 29.345 29.700 -0.022 0.000 0.738 342 E HN 0.733 nan 8.360 nan 0.000 0.467 343 G N 0.221 109.002 108.800 -0.033 0.000 2.422 343 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.218 343 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.218 343 G C 1.615 176.495 174.900 -0.033 0.000 1.146 343 G CA 0.940 46.022 45.100 -0.030 0.000 0.769 343 G HN 0.228 nan 8.290 nan 0.000 0.547 344 V N 0.549 120.438 119.914 -0.042 0.000 2.295 344 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 344 V C 2.919 178.994 176.094 -0.031 0.000 1.049 344 V CA 1.551 63.827 62.300 -0.039 0.000 1.024 344 V CB -0.495 31.297 31.823 -0.052 0.000 0.648 344 V HN 0.240 nan 8.190 nan 0.000 0.447 345 V N -0.949 118.945 119.914 -0.033 0.000 2.788 345 V HA -0.156 3.964 4.120 -0.000 0.000 0.251 345 V C 2.608 178.687 176.094 -0.024 0.000 1.068 345 V CA 2.230 64.512 62.300 -0.029 0.000 1.090 345 V CB -1.083 30.720 31.823 -0.033 0.000 0.710 345 V HN 0.722 nan 8.190 nan 0.000 0.467 346 Y N -0.559 119.727 120.300 -0.023 0.000 2.200 346 Y HA -0.256 4.294 4.550 -0.000 0.000 0.290 346 Y C 2.556 178.446 175.900 -0.016 0.000 1.137 346 Y CA 2.111 60.200 58.100 -0.019 0.000 1.163 346 Y CB -0.666 37.783 38.460 -0.017 0.000 0.988 346 Y HN 0.321 nan 8.280 nan 0.000 0.518 347 Q N 0.305 120.095 119.800 -0.016 0.000 2.030 347 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 347 Q C 2.391 178.387 176.000 -0.008 0.000 0.986 347 Q CA 1.859 57.655 55.803 -0.012 0.000 0.843 347 Q CB -0.609 28.121 28.738 -0.012 0.000 0.904 347 Q HN 0.795 nan 8.270 nan 0.000 0.420 348 L N 0.028 121.245 121.223 -0.009 0.000 2.013 348 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 348 L C 2.625 179.489 176.870 -0.009 0.000 1.073 348 L CA 1.352 56.188 54.840 -0.008 0.000 0.753 348 L CB -0.615 41.434 42.059 -0.016 0.000 0.890 348 L HN 0.102 nan 8.230 nan 0.000 0.432 349 V N -0.027 119.880 119.914 -0.013 0.000 2.343 349 V HA -0.228 3.892 4.120 -0.000 0.000 0.247 349 V C 2.573 178.662 176.094 -0.009 0.000 1.051 349 V CA 1.987 64.280 62.300 -0.012 0.000 1.036 349 V CB -1.123 30.690 31.823 -0.016 0.000 0.654 349 V HN 0.605 nan 8.190 nan 0.000 0.451 350 G N -0.232 108.563 108.800 -0.009 0.000 2.432 350 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.219 350 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.219 350 G C 1.582 176.483 174.900 0.002 0.000 1.135 350 G CA 0.918 46.014 45.100 -0.007 0.000 0.767 350 G HN 0.583 nan 8.290 nan 0.000 0.550 351 G N 0.824 109.628 108.800 0.007 0.000 2.404 351 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.215 351 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.215 351 G C 1.716 176.632 174.900 0.027 0.000 1.174 351 G CA 0.977 46.088 45.100 0.020 0.000 0.780 351 G HN 0.384 nan 8.290 nan 0.000 0.537 352 L N 0.878 122.110 121.223 0.014 0.000 1.989 352 L HA -0.007 4.333 4.340 -0.000 0.000 0.211 352 L C 2.887 179.767 176.870 0.017 0.000 1.071 352 L CA 1.798 56.647 54.840 0.016 0.000 0.749 352 L CB -0.611 41.451 42.059 0.004 0.000 0.890 352 L HN 0.120 nan 8.230 nan 0.000 0.431 353 R N -1.080 119.422 120.500 0.003 0.000 2.133 353 R HA -0.185 4.155 4.340 -0.000 0.000 0.247 353 R C 2.431 178.728 176.300 -0.005 0.000 1.151 353 R CA 1.576 57.670 56.100 -0.008 0.000 0.971 353 R CB -0.723 29.566 30.300 -0.018 0.000 0.866 353 R HN 0.421 nan 8.270 nan 0.000 0.447 354 S N -0.222 115.488 115.700 0.016 0.000 2.414 354 S HA -0.103 4.367 4.470 -0.000 0.000 0.227 354 S C 2.050 176.727 174.600 0.128 0.000 1.022 354 S CA 0.814 59.033 58.200 0.032 0.000 0.958 354 S CB -0.162 63.077 63.200 0.066 0.000 0.797 354 S HN 0.525 nan 8.310 nan 0.000 0.493 355 C N 1.428 120.813 119.300 0.141 0.000 2.466 355 C HA 0.105 4.565 4.460 -0.000 0.000 0.278 355 C C 2.461 177.538 174.990 0.145 0.000 1.288 355 C CA 0.722 59.850 59.018 0.183 0.000 1.722 355 C CB -1.262 26.541 27.740 0.105 0.000 2.017 355 C HN 0.610 nan 8.230 nan 0.000 0.488 356 M N 0.962 120.605 119.600 0.073 0.000 2.476 356 M HA 0.073 4.553 4.480 -0.000 0.000 0.262 356 M C 2.128 178.436 176.300 0.014 0.000 1.079 356 M CA 1.396 56.721 55.300 0.041 0.000 1.104 356 M CB -0.493 32.112 32.600 0.009 0.000 1.409 356 M HN 0.639 nan 8.290 nan 0.000 0.467 357 G N -0.549 108.245 108.800 -0.010 0.000 2.394 357 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.214 357 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.214 357 G C 1.183 176.034 174.900 -0.080 0.000 1.176 357 G CA 0.442 45.488 45.100 -0.090 0.000 0.786 357 G HN 0.387 nan 8.290 nan 0.000 0.533 358 Y N -0.350 119.937 120.300 -0.022 0.000 2.403 358 Y HA 0.084 4.634 4.550 -0.000 0.000 0.291 358 Y C 2.013 177.910 175.900 -0.006 0.000 1.143 358 Y CA 0.385 58.476 58.100 -0.014 0.000 1.257 358 Y CB 0.152 38.612 38.460 0.001 0.000 0.984 358 Y HN 0.084 nan 8.280 nan 0.000 0.550 359 L N -0.860 120.450 121.223 0.145 0.000 2.818 359 L HA 0.301 4.641 4.340 -0.000 0.000 0.243 359 L C 1.256 178.155 176.870 0.048 0.000 1.185 359 L CA 0.244 55.144 54.840 0.099 0.000 0.988 359 L CB 0.023 42.144 42.059 0.104 0.000 1.292 359 L HN 0.178 nan 8.230 nan 0.000 0.519 360 G N 0.156 108.956 108.800 0.001 0.000 2.395 360 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.300 360 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.300 360 G C 0.158 175.046 174.900 -0.020 0.000 0.998 360 G CA 0.650 45.722 45.100 -0.046 0.000 1.046 360 G HN 0.327 nan 8.290 nan 0.000 0.513 361 S N -0.500 115.191 115.700 -0.016 0.000 2.596 361 S HA 0.656 5.126 4.470 -0.000 0.000 0.318 361 S C 0.886 175.464 174.600 -0.037 0.000 1.097 361 S CA 0.162 58.351 58.200 -0.018 0.000 1.080 361 S CB 1.786 64.984 63.200 -0.002 0.000 0.991 361 S HN 1.187 nan 8.310 nan 0.000 0.471 362 A N 2.453 125.247 122.820 -0.044 0.000 2.275 362 A HA 0.490 4.810 4.320 -0.000 0.000 0.212 362 A C 0.844 178.390 177.584 -0.063 0.000 1.201 362 A CA 0.173 52.180 52.037 -0.050 0.000 0.843 362 A CB -0.109 18.864 19.000 -0.043 0.000 0.873 362 A HN 0.839 nan 8.150 nan 0.000 0.492 363 S N -2.123 113.528 115.700 -0.081 0.000 2.643 363 S HA 0.535 5.005 4.470 -0.000 0.000 0.270 363 S C 0.441 174.936 174.600 -0.176 0.000 1.166 363 S CA -0.523 57.605 58.200 -0.120 0.000 0.815 363 S CB 0.189 63.312 63.200 -0.128 0.000 1.139 363 S HN -0.039 nan 8.310 nan 0.000 0.472 364 I N 0.920 121.332 120.570 -0.263 0.000 2.333 364 I HA -0.018 4.152 4.170 -0.000 0.000 0.246 364 I C 2.317 177.958 176.117 -0.793 0.000 1.106 364 I CA 1.267 62.311 61.300 -0.427 0.000 1.411 364 I CB -1.277 36.481 38.000 -0.403 0.000 1.082 364 I HN 0.793 nan 8.210 nan 0.000 0.420 365 E N 0.779 120.547 120.200 -0.720 0.000 2.338 365 E HA -0.181 4.169 4.350 -0.000 0.000 0.197 365 E C 1.960 178.411 176.600 -0.247 0.000 1.007 365 E CA 0.560 56.583 56.400 -0.628 0.000 0.849 365 E CB 0.077 29.545 29.700 -0.387 0.000 0.774 365 E HN 0.454 nan 8.360 nan 0.000 0.506 366 E N 0.317 120.405 120.200 -0.187 0.000 2.107 366 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 366 E C 2.080 178.672 176.600 -0.013 0.000 0.982 366 E CA 0.433 56.793 56.400 -0.066 0.000 0.809 366 E CB 0.048 29.715 29.700 -0.055 0.000 0.756 366 E HN 0.149 nan 8.360 nan 0.000 0.459 367 L N 0.377 121.568 121.223 -0.055 0.000 2.046 367 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 367 L C 1.878 178.882 176.870 0.223 0.000 1.077 367 L CA 1.406 56.281 54.840 0.058 0.000 0.747 367 L CB -0.432 41.648 42.059 0.035 0.000 0.896 367 L HN 0.215 nan 8.230 nan 0.000 0.432 368 W N 0.383 121.708 121.300 0.041 0.000 2.364 368 W HA -0.148 4.512 4.660 -0.000 0.000 0.281 368 W C 2.664 179.207 176.519 0.039 0.000 1.219 368 W CA 1.968 59.339 57.345 0.042 0.000 1.220 368 W CB -1.345 28.135 29.460 0.034 0.000 1.127 368 W HN 0.301 nan 8.180 nan 0.000 0.556 369 K N 1.075 121.623 120.400 0.246 0.000 2.202 369 K HA -0.030 4.290 4.320 -0.000 0.000 0.201 369 K C 1.588 178.257 176.600 0.114 0.000 1.051 369 K CA 1.370 57.749 56.287 0.153 0.000 0.977 369 K CB -0.624 31.943 32.500 0.111 0.000 0.792 369 K HN 0.405 nan 8.250 nan 0.000 0.469 370 K N 1.019 121.486 120.400 0.112 0.000 2.414 370 K HA 0.176 4.496 4.320 -0.000 0.000 0.204 370 K C 0.126 176.785 176.600 0.099 0.000 1.026 370 K CA 0.000 56.342 56.287 0.091 0.000 1.108 370 K CB 0.480 33.028 32.500 0.079 0.000 0.855 370 K HN 0.209 nan 8.250 nan 0.000 0.517 371 S N 0.236 116.012 115.700 0.126 0.000 2.584 371 S HA 0.404 4.874 4.470 -0.000 0.000 0.273 371 S C -0.216 174.454 174.600 0.117 0.000 1.311 371 S CA -0.685 57.598 58.200 0.138 0.000 1.034 371 S CB 1.666 64.977 63.200 0.185 0.000 0.939 371 S HN 0.146 nan 8.310 nan 0.000 0.513 372 S N 0.951 116.722 115.700 0.118 0.000 2.564 372 S HA 0.789 5.259 4.470 -0.000 0.000 0.274 372 S C -1.656 173.025 174.600 0.134 0.000 1.124 372 S CA -0.819 57.409 58.200 0.046 0.000 0.869 372 S CB 1.049 64.265 63.200 0.026 0.000 1.105 372 S HN 0.881 nan 8.310 nan 0.000 0.472 373 Y N -0.198 120.121 120.300 0.032 0.000 2.609 373 Y HA 0.806 5.356 4.550 -0.000 0.000 0.336 373 Y C -1.053 174.858 175.900 0.018 0.000 1.129 373 Y CA -1.325 56.792 58.100 0.028 0.000 1.040 373 Y CB 0.404 38.886 38.460 0.036 0.000 1.310 373 Y HN 0.433 nan 8.280 nan 0.000 0.460 374 V N -1.109 118.933 119.914 0.213 0.000 2.994 374 V HA 0.568 4.688 4.120 -0.000 0.000 0.318 374 V C -0.568 175.639 176.094 0.188 0.000 1.085 374 V CA -1.307 61.066 62.300 0.121 0.000 0.998 374 V CB 1.831 33.691 31.823 0.061 0.000 1.063 374 V HN 0.856 nan 8.190 nan 0.000 0.447 375 E N 2.099 122.368 120.200 0.115 0.000 2.130 375 E HA 0.409 4.759 4.350 -0.000 0.000 0.284 375 E C -1.099 175.538 176.600 0.061 0.000 1.018 375 E CA -0.550 55.909 56.400 0.099 0.000 0.817 375 E CB 1.266 31.011 29.700 0.075 0.000 1.078 375 E HN 0.434 nan 8.360 nan 0.000 0.396 376 I N 2.869 123.472 120.570 0.056 0.000 2.353 376 I HA 0.105 4.275 4.170 -0.000 0.000 0.293 376 I C 0.781 176.915 176.117 0.029 0.000 0.992 376 I CA -0.697 60.626 61.300 0.039 0.000 1.268 376 I CB 0.818 38.841 38.000 0.039 0.000 1.387 376 I HN 0.344 nan 8.210 nan 0.000 0.478 377 T N 1.752 116.319 114.554 0.023 0.000 2.929 377 T HA 0.452 4.802 4.350 -0.000 0.000 0.331 377 T C 0.855 175.565 174.700 0.016 0.000 1.120 377 T CA -0.106 62.005 62.100 0.018 0.000 0.973 377 T CB 0.431 69.307 68.868 0.014 0.000 1.036 377 T HN 0.892 nan 8.240 nan 0.000 0.502 378 T N 2.937 117.501 114.554 0.018 0.000 4.020 378 T HA -0.354 3.995 4.350 -0.000 0.000 0.128 378 T C 0.925 175.634 174.700 0.016 0.000 1.679 378 T CA 0.741 62.852 62.100 0.018 0.000 0.878 378 T CB -2.344 66.533 68.868 0.015 0.000 1.020 378 T HN 2.039 nan 8.240 nan 0.000 0.391 379 S N 0.000 115.707 115.700 0.012 0.000 2.498 379 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 379 S CA 0.000 58.205 58.200 0.009 0.000 1.107 379 S CB 0.000 63.205 63.200 0.008 0.000 0.593 379 S HN 0.000 nan 8.310 nan 0.000 0.517