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 1uip_1_A DATA FIRST_RESID 4 DATA SEQUENCE TPAFNKPKVE LHVHLDGAIK PETILYFGKK RGIALPADTV EELRNIIGMD DATA SEQUENCE KPLSLPGFLA KFDYYMPVIA GCREAIKRIA YEFVEMKAKE GVVYVEVRYS DATA SEQUENCE PHLLANSKVD PMPWNQTEGD VTPDDVVDLV NQGLQEGEQA FGIKVRSILC DATA SEQUENCE CMRHQPSWSL EVLELCKKYN QKTVVAMDLA GDETIEGSSL FPGHVEAYEG DATA SEQUENCE AVKNGIHRTV HAGEVGSPEV VREAVDILKT ERVGEGYHTI EDEALYNRLL DATA SEQUENCE KENMHFEVCP WSSYLTGAWD PKTTHAVVRF KNDKANYSLN TDDPLIFKST DATA SEQUENCE LDTDYQMTKK DMGFTEEEFK RLNINAAKSS FLPEEEKKEL LERLYREYQ 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.697 174.700 -0.005 0.000 1.109 4 T CA 0.000 62.094 62.100 -0.009 0.000 1.349 4 T CB 0.000 68.868 68.868 0.000 0.000 0.612 5 P HA 0.425 nan 4.420 nan 0.000 0.269 5 P C 0.934 178.252 177.300 0.031 0.000 1.215 5 P CA -0.227 62.859 63.100 -0.024 0.000 0.780 5 P CB 0.583 32.239 31.700 -0.073 0.000 0.898 6 A N 1.607 124.464 122.820 0.061 0.000 1.929 6 A HA -0.015 4.304 4.320 -0.002 0.000 0.216 6 A C 0.552 178.342 177.584 0.343 0.000 1.176 6 A CA 1.187 53.347 52.037 0.205 0.000 0.628 6 A CB -0.601 18.539 19.000 0.233 0.000 0.816 6 A HN 0.514 nan 8.150 nan 0.000 0.444 7 F N 0.046 119.929 119.950 -0.112 0.000 3.090 7 F HA 0.414 4.940 4.527 -0.002 0.000 0.381 7 F C -0.729 174.943 175.800 -0.212 0.000 1.231 7 F CA -1.709 56.212 58.000 -0.131 0.000 1.177 7 F CB 0.694 39.429 39.000 -0.441 0.000 1.598 7 F HN 0.011 nan 8.300 nan 0.000 0.589 8 N N 5.238 123.723 118.700 -0.359 0.000 3.245 8 N HA 0.217 4.956 4.740 -0.002 0.000 0.296 8 N C -1.016 174.180 175.510 -0.522 0.000 1.254 8 N CA 0.217 53.043 53.050 -0.373 0.000 1.190 8 N CB -0.051 38.321 38.487 -0.191 0.000 1.460 8 N HN 0.384 nan 8.380 nan 0.000 0.538 9 K N 0.518 120.412 120.400 -0.843 0.000 2.533 9 K HA 0.485 4.804 4.320 -0.002 0.000 0.272 9 K C -2.811 173.565 176.600 -0.374 0.000 0.985 9 K CA -1.860 54.027 56.287 -0.666 0.000 0.876 9 K CB 1.025 32.883 32.500 -1.071 0.000 1.452 9 K HN 0.018 nan 8.250 nan 0.000 0.439 10 P HA 0.046 nan 4.420 nan 0.000 0.266 10 P C -0.818 176.582 177.300 0.166 0.000 1.193 10 P CA 0.371 63.491 63.100 0.033 0.000 0.770 10 P CB 0.463 32.175 31.700 0.020 0.000 0.836 11 K N 0.438 120.911 120.400 0.121 0.000 2.466 11 K HA 0.709 5.028 4.320 -0.002 0.000 0.260 11 K C -1.430 175.270 176.600 0.168 0.000 1.011 11 K CA -1.027 55.382 56.287 0.204 0.000 0.871 11 K CB 2.039 34.621 32.500 0.136 0.000 1.404 11 K HN 0.010 nan 8.250 nan 0.000 0.450 12 V N 1.214 121.248 119.914 0.202 0.000 2.577 12 V HA 0.293 4.412 4.120 -0.002 0.000 0.303 12 V C -1.098 175.101 176.094 0.175 0.000 1.042 12 V CA -0.629 61.782 62.300 0.184 0.000 0.872 12 V CB 1.666 33.604 31.823 0.191 0.000 0.998 12 V HN 0.754 nan 8.190 nan 0.000 0.423 13 E N 3.669 123.943 120.200 0.124 0.000 2.191 13 E HA 0.464 4.813 4.350 -0.002 0.000 0.263 13 E C -0.667 175.986 176.600 0.088 0.000 0.881 13 E CA -0.647 55.836 56.400 0.138 0.000 0.757 13 E CB 1.691 31.480 29.700 0.149 0.000 1.147 13 E HN 0.492 nan 8.360 nan 0.000 0.414 14 L N 3.160 124.460 121.223 0.128 0.000 2.664 14 L HA 0.233 4.572 4.340 -0.002 0.000 0.233 14 L C -0.011 176.938 176.870 0.132 0.000 1.113 14 L CA 0.347 55.239 54.840 0.088 0.000 0.896 14 L CB -0.151 41.953 42.059 0.074 0.000 1.163 14 L HN 0.594 nan 8.230 nan 0.000 0.497 15 H N -0.553 118.566 119.070 0.082 0.000 2.716 15 H HA 0.631 5.186 4.556 -0.002 0.000 0.260 15 H C -1.453 173.954 175.328 0.132 0.000 1.280 15 H CA -0.250 55.838 56.048 0.067 0.000 1.506 15 H CB 1.121 30.923 29.762 0.066 0.000 1.514 15 H HN -0.191 nan 8.280 nan 0.000 0.502 16 V N 4.974 124.951 119.914 0.105 0.000 2.851 16 V HA 0.291 4.410 4.120 -0.002 0.000 0.307 16 V C -1.413 174.732 176.094 0.085 0.000 1.129 16 V CA -0.592 61.858 62.300 0.250 0.000 0.932 16 V CB 1.975 34.029 31.823 0.387 0.000 1.024 16 V HN 0.771 nan 8.190 nan 0.000 0.426 17 H N 6.346 125.574 119.070 0.264 0.000 2.552 17 H HA 0.260 4.815 4.556 -0.002 0.000 0.311 17 H C 0.689 176.117 175.328 0.166 0.000 1.071 17 H CA -0.100 56.089 56.048 0.236 0.000 1.307 17 H CB 2.200 32.190 29.762 0.379 0.000 1.416 17 H HN 0.703 nan 8.280 nan 0.000 0.464 18 L N 3.917 125.210 121.223 0.116 0.000 2.042 18 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 18 L C 1.739 178.697 176.870 0.147 0.000 1.076 18 L CA 2.006 56.807 54.840 -0.064 0.000 0.749 18 L CB -0.407 41.536 42.059 -0.193 0.000 0.893 18 L HN 0.677 nan 8.230 nan 0.000 0.432 19 D N -1.635 118.941 120.400 0.294 0.000 2.363 19 D HA -0.006 4.633 4.640 -0.002 0.000 0.226 19 D C 1.747 178.354 176.300 0.512 0.000 1.020 19 D CA 0.924 55.163 54.000 0.398 0.000 0.892 19 D CB -0.649 40.417 40.800 0.444 0.000 0.900 19 D HN 0.413 nan 8.370 nan 0.000 0.531 20 G N -0.829 108.238 108.800 0.446 0.000 3.277 20 G HA2 0.416 4.375 3.960 -0.002 0.000 0.243 20 G HA3 0.416 4.375 3.960 -0.002 0.000 0.243 20 G C 0.479 175.498 174.900 0.198 0.000 1.107 20 G CA 0.024 45.298 45.100 0.290 0.000 0.771 20 G HN 0.409 nan 8.290 nan 0.000 0.544 21 A N 0.914 123.867 122.820 0.221 0.000 3.355 21 A HA 0.688 5.007 4.320 -0.002 0.000 0.290 21 A C -0.358 177.331 177.584 0.175 0.000 0.973 21 A CA -0.371 51.810 52.037 0.241 0.000 0.933 21 A CB -0.080 19.206 19.000 0.476 0.000 1.138 21 A HN 0.183 nan 8.150 nan 0.000 0.490 22 I N 0.036 120.619 120.570 0.022 0.000 2.562 22 I HA 0.319 4.488 4.170 -0.002 0.000 0.301 22 I C 0.114 176.190 176.117 -0.068 0.000 1.003 22 I CA -0.900 60.386 61.300 -0.024 0.000 1.127 22 I CB 2.151 40.081 38.000 -0.117 0.000 1.304 22 I HN 0.230 nan 8.210 nan 0.000 0.446 23 K N 5.329 125.716 120.400 -0.022 0.000 2.322 23 K HA 0.170 4.489 4.320 -0.002 0.000 0.283 23 K C -1.778 174.793 176.600 -0.049 0.000 1.042 23 K CA -1.222 55.049 56.287 -0.026 0.000 0.958 23 K CB 0.966 33.467 32.500 0.002 0.000 0.984 23 K HN 0.242 nan 8.250 nan 0.000 0.473 24 P HA -0.168 nan 4.420 nan 0.000 0.218 24 P C 0.098 177.389 177.300 -0.015 0.000 1.148 24 P CA 1.173 64.235 63.100 -0.063 0.000 0.822 24 P CB 0.328 31.996 31.700 -0.052 0.000 0.784 25 E N -1.600 118.600 120.200 -0.000 0.000 2.204 25 E HA -0.087 4.262 4.350 -0.002 0.000 0.194 25 E C 1.764 178.402 176.600 0.063 0.000 0.989 25 E CA 1.275 57.688 56.400 0.022 0.000 0.824 25 E CB -1.093 28.609 29.700 0.005 0.000 0.756 25 E HN 0.230 nan 8.360 nan 0.000 0.477 26 T N 0.181 114.780 114.554 0.075 0.000 2.978 26 T HA 0.092 4.441 4.350 -0.002 0.000 0.262 26 T C 1.848 176.727 174.700 0.298 0.000 1.063 26 T CA 0.369 62.574 62.100 0.174 0.000 1.140 26 T CB -0.052 68.920 68.868 0.174 0.000 0.886 26 T HN 0.060 nan 8.240 nan 0.000 0.470 27 I N 0.733 121.395 120.570 0.154 0.000 2.142 27 I HA -0.132 4.037 4.170 -0.002 0.000 0.240 27 I C 2.274 178.480 176.117 0.149 0.000 1.078 27 I CA 0.919 62.302 61.300 0.139 0.000 1.343 27 I CB -0.309 37.689 38.000 -0.003 0.000 1.046 27 I HN 0.143 nan 8.210 nan 0.000 0.405 28 L N 0.098 121.374 121.223 0.089 0.000 2.013 28 L HA -0.300 4.039 4.340 -0.002 0.000 0.212 28 L C 2.506 179.407 176.870 0.053 0.000 1.073 28 L CA 1.963 56.836 54.840 0.056 0.000 0.753 28 L CB -0.877 41.202 42.059 0.033 0.000 0.890 28 L HN 0.253 nan 8.230 nan 0.000 0.432 29 Y N -1.042 119.223 120.300 -0.058 0.000 2.128 29 Y HA -0.327 4.221 4.550 -0.003 0.000 0.284 29 Y C 2.131 177.898 175.900 -0.222 0.000 1.154 29 Y CA 2.072 60.060 58.100 -0.187 0.000 1.149 29 Y CB -0.435 37.831 38.460 -0.323 0.000 0.976 29 Y HN 0.188 nan 8.280 nan 0.000 0.505 30 F N -0.232 119.782 119.950 0.106 0.000 2.367 30 F HA 0.068 4.596 4.527 0.000 0.000 0.298 30 F C 2.506 178.274 175.800 -0.053 0.000 1.094 30 F CA 1.063 59.070 58.000 0.011 0.000 1.409 30 F CB -0.955 38.111 39.000 0.110 0.000 1.064 30 F HN 0.118 nan 8.300 nan 0.000 0.528 31 G N 0.244 109.113 108.800 0.116 0.000 2.433 31 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.216 31 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.216 31 G C 1.761 176.654 174.900 -0.013 0.000 1.186 31 G CA 0.611 45.743 45.100 0.054 0.000 0.779 31 G HN 0.224 nan 8.290 nan 0.000 0.543 32 K N 0.241 120.598 120.400 -0.072 0.000 1.991 32 K HA -0.073 4.246 4.320 -0.002 0.000 0.212 32 K C 2.493 179.000 176.600 -0.155 0.000 1.049 32 K CA 1.163 57.381 56.287 -0.115 0.000 0.932 32 K CB -0.231 32.179 32.500 -0.150 0.000 0.717 32 K HN 0.085 nan 8.250 nan 0.000 0.441 33 K N 1.326 121.557 120.400 -0.282 0.000 2.113 33 K HA -0.173 4.146 4.320 -0.002 0.000 0.208 33 K C 1.855 178.398 176.600 -0.095 0.000 1.047 33 K CA 1.543 57.655 56.287 -0.291 0.000 0.928 33 K CB 0.064 32.230 32.500 -0.556 0.000 0.716 33 K HN 0.142 nan 8.250 nan 0.000 0.446 34 R N -1.411 119.080 120.500 -0.015 0.000 2.312 34 R HA 0.082 4.421 4.340 -0.002 0.000 0.205 34 R C 0.780 177.087 176.300 0.011 0.000 0.904 34 R CA 0.521 56.639 56.100 0.029 0.000 1.052 34 R CB 0.478 30.826 30.300 0.079 0.000 1.014 34 R HN 0.330 nan 8.270 nan 0.000 0.503 35 G N 2.175 110.970 108.800 -0.008 0.000 2.272 35 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.280 35 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.280 35 G C -0.093 174.814 174.900 0.011 0.000 1.067 35 G CA -0.011 45.085 45.100 -0.005 0.000 0.902 35 G HN 0.227 nan 8.290 nan 0.000 0.500 36 I N 0.463 121.044 120.570 0.019 0.000 2.441 36 I HA 0.640 4.809 4.170 -0.002 0.000 0.295 36 I C 0.908 177.042 176.117 0.027 0.000 0.994 36 I CA -0.764 60.553 61.300 0.029 0.000 1.144 36 I CB 1.853 39.874 38.000 0.035 0.000 1.314 36 I HN 0.339 nan 8.210 nan 0.000 0.445 37 A N 6.211 129.049 122.820 0.031 0.000 2.366 37 A HA 0.669 4.988 4.320 -0.002 0.000 0.249 37 A C -0.763 176.846 177.584 0.041 0.000 1.084 37 A CA 0.030 52.085 52.037 0.031 0.000 0.794 37 A CB 0.476 19.497 19.000 0.034 0.000 1.034 37 A HN 0.500 nan 8.150 nan 0.000 0.491 38 L N 0.705 121.947 121.223 0.031 0.000 2.424 38 L HA 0.519 4.858 4.340 -0.002 0.000 0.258 38 L C -1.715 175.149 176.870 -0.009 0.000 0.995 38 L CA -1.208 53.651 54.840 0.031 0.000 0.821 38 L CB 1.936 44.007 42.059 0.020 0.000 1.383 38 L HN 0.571 nan 8.230 nan 0.000 0.410 39 P HA 0.155 nan 4.420 nan 0.000 0.244 39 P C -0.370 176.851 177.300 -0.132 0.000 1.211 39 P CA 0.483 63.489 63.100 -0.157 0.000 0.760 39 P CB 0.683 32.096 31.700 -0.478 0.000 0.961 40 A N -0.260 122.508 122.820 -0.087 0.000 2.566 40 A HA 0.476 4.795 4.320 -0.002 0.000 0.290 40 A C -1.199 176.361 177.584 -0.040 0.000 1.071 40 A CA -0.606 51.392 52.037 -0.065 0.000 0.658 40 A CB 0.403 19.355 19.000 -0.081 0.000 1.285 40 A HN -0.072 nan 8.150 nan 0.000 0.427 41 D N 0.628 121.009 120.400 -0.031 0.000 2.740 41 D HA 0.271 4.910 4.640 -0.002 0.000 0.301 41 D C -0.886 175.402 176.300 -0.019 0.000 1.408 41 D CA 0.339 54.325 54.000 -0.022 0.000 0.808 41 D CB 1.224 42.012 40.800 -0.020 0.000 1.128 41 D HN 0.349 nan 8.370 nan 0.000 0.465 42 T N 0.276 114.817 114.554 -0.022 0.000 3.071 42 T HA 0.098 4.447 4.350 -0.002 0.000 0.311 42 T C 1.607 176.295 174.700 -0.020 0.000 1.042 42 T CA -0.567 61.523 62.100 -0.018 0.000 1.028 42 T CB 2.543 71.401 68.868 -0.018 0.000 1.068 42 T HN -0.099 nan 8.240 nan 0.000 0.451 43 V N 2.056 121.962 119.914 -0.014 0.000 2.380 43 V HA -0.166 3.953 4.120 -0.002 0.000 0.251 43 V C 1.970 178.052 176.094 -0.019 0.000 1.063 43 V CA 1.735 64.025 62.300 -0.017 0.000 1.055 43 V CB -0.678 31.138 31.823 -0.011 0.000 0.657 43 V HN 0.739 nan 8.190 nan 0.000 0.455 44 E N 0.430 120.622 120.200 -0.014 0.000 2.051 44 E HA -0.143 4.206 4.350 -0.002 0.000 0.192 44 E C 2.329 178.919 176.600 -0.017 0.000 0.991 44 E CA 1.544 57.938 56.400 -0.011 0.000 0.799 44 E CB -0.376 29.320 29.700 -0.006 0.000 0.748 44 E HN 0.610 nan 8.360 nan 0.000 0.449 45 E N -0.176 120.009 120.200 -0.025 0.000 2.371 45 E HA -0.036 4.313 4.350 -0.002 0.000 0.194 45 E C 1.781 178.346 176.600 -0.058 0.000 1.012 45 E CA 0.082 56.460 56.400 -0.037 0.000 0.860 45 E CB 0.050 29.727 29.700 -0.038 0.000 0.811 45 E HN 0.134 nan 8.360 nan 0.000 0.502 46 L N 0.960 122.150 121.223 -0.054 0.000 2.093 46 L HA -0.080 4.259 4.340 -0.002 0.000 0.208 46 L C 2.112 178.943 176.870 -0.065 0.000 1.085 46 L CA 1.575 56.374 54.840 -0.068 0.000 0.755 46 L CB -0.181 41.849 42.059 -0.049 0.000 0.904 46 L HN -0.055 nan 8.230 nan 0.000 0.435 47 R N -0.817 119.658 120.500 -0.042 0.000 2.115 47 R HA -0.067 4.272 4.340 -0.002 0.000 0.226 47 R C 1.645 177.939 176.300 -0.010 0.000 1.100 47 R CA 1.166 57.251 56.100 -0.025 0.000 0.980 47 R CB -0.326 29.971 30.300 -0.007 0.000 0.875 47 R HN 0.410 nan 8.270 nan 0.000 0.445 48 N N 0.189 118.879 118.700 -0.017 0.000 2.457 48 N HA -0.028 4.711 4.740 -0.002 0.000 0.180 48 N C 1.433 176.930 175.510 -0.021 0.000 1.050 48 N CA 0.751 53.798 53.050 -0.005 0.000 0.906 48 N CB 0.161 38.645 38.487 -0.005 0.000 0.968 48 N HN 0.145 nan 8.380 nan 0.000 0.445 49 I N 0.322 120.848 120.570 -0.075 0.000 2.499 49 I HA 0.028 4.197 4.170 -0.002 0.000 0.243 49 I C 1.970 178.060 176.117 -0.045 0.000 1.085 49 I CA 0.580 61.791 61.300 -0.149 0.000 1.422 49 I CB -0.771 36.991 38.000 -0.396 0.000 1.165 49 I HN -0.016 nan 8.210 nan 0.000 0.440 50 I N 0.917 121.474 120.570 -0.021 0.000 2.315 50 I HA -0.095 4.074 4.170 -0.002 0.000 0.248 50 I C 1.637 177.792 176.117 0.062 0.000 1.117 50 I CA 0.575 61.947 61.300 0.121 0.000 1.404 50 I CB -0.746 37.305 38.000 0.084 0.000 1.071 50 I HN 0.152 nan 8.210 nan 0.000 0.419 51 G N 1.772 110.589 108.800 0.029 0.000 2.606 51 G HA2 0.477 4.436 3.960 -0.002 0.000 0.252 51 G HA3 0.477 4.436 3.960 -0.002 0.000 0.252 51 G C -0.309 174.634 174.900 0.073 0.000 1.206 51 G CA -0.376 44.751 45.100 0.044 0.000 0.861 51 G HN 0.216 nan 8.290 nan 0.000 0.561 52 M N -0.195 119.465 119.600 0.099 0.000 2.378 52 M HA 0.455 4.934 4.480 -0.002 0.000 0.289 52 M C -1.549 174.821 176.300 0.116 0.000 1.136 52 M CA -0.892 54.469 55.300 0.101 0.000 0.917 52 M CB 2.688 35.355 32.600 0.111 0.000 1.669 52 M HN 0.393 nan 8.290 nan 0.000 0.461 53 D N 0.327 120.787 120.400 0.101 0.000 2.469 53 D HA 0.306 4.945 4.640 -0.002 0.000 0.215 53 D C -0.767 175.591 176.300 0.097 0.000 1.154 53 D CA -0.182 53.906 54.000 0.145 0.000 0.832 53 D CB 0.529 41.434 40.800 0.175 0.000 1.008 53 D HN 0.558 nan 8.370 nan 0.000 0.506 54 K N 0.927 121.326 120.400 -0.002 0.000 2.464 54 K HA 0.413 4.732 4.320 -0.002 0.000 0.253 54 K C -2.824 173.652 176.600 -0.207 0.000 0.933 54 K CA -2.200 54.043 56.287 -0.074 0.000 0.801 54 K CB 2.409 34.902 32.500 -0.012 0.000 1.271 54 K HN -0.182 nan 8.250 nan 0.000 0.430 55 P HA -0.069 nan 4.420 nan 0.000 0.265 55 P C -0.777 176.413 177.300 -0.182 0.000 1.187 55 P CA -0.049 62.800 63.100 -0.418 0.000 0.766 55 P CB 0.696 32.070 31.700 -0.542 0.000 0.820 56 L N 2.407 123.564 121.223 -0.110 0.000 2.786 56 L HA 0.539 4.878 4.340 -0.002 0.000 0.221 56 L C 0.275 177.142 176.870 -0.005 0.000 1.721 56 L CA 0.407 55.235 54.840 -0.020 0.000 2.738 56 L CB 0.171 42.263 42.059 0.054 0.000 2.544 56 L HN 0.629 nan 8.230 nan 0.000 0.746 57 S N -1.791 113.946 115.700 0.063 0.000 2.656 57 S HA 0.322 4.791 4.470 -0.002 0.000 0.273 57 S C 0.153 174.853 174.600 0.167 0.000 1.168 57 S CA -0.093 58.150 58.200 0.073 0.000 0.817 57 S CB 0.674 63.906 63.200 0.054 0.000 1.146 57 S HN 0.402 nan 8.310 nan 0.000 0.475 58 L N 1.333 122.654 121.223 0.163 0.000 2.027 58 L HA 0.297 4.636 4.340 -0.002 0.000 0.206 58 L C -1.223 175.810 176.870 0.271 0.000 1.074 58 L CA 1.647 56.650 54.840 0.271 0.000 0.745 58 L CB -1.637 40.539 42.059 0.195 0.000 0.898 58 L HN 0.589 nan 8.230 nan 0.000 0.433 59 P HA -0.052 nan 4.420 nan 0.000 0.218 59 P C 1.511 178.843 177.300 0.055 0.000 1.149 59 P CA 1.627 64.769 63.100 0.070 0.000 0.817 59 P CB -0.273 31.447 31.700 0.034 0.000 0.785 60 G N -0.948 107.904 108.800 0.086 0.000 2.430 60 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.216 60 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.216 60 G C 1.293 176.245 174.900 0.088 0.000 1.146 60 G CA 0.156 45.294 45.100 0.064 0.000 0.793 60 G HN 0.255 nan 8.290 nan 0.000 0.537 61 F N 1.261 121.247 119.950 0.060 0.000 2.163 61 F HA 0.173 4.699 4.527 -0.002 0.000 0.297 61 F C 2.167 178.050 175.800 0.138 0.000 1.094 61 F CA 0.795 58.849 58.000 0.090 0.000 1.290 61 F CB -0.280 38.809 39.000 0.147 0.000 1.017 61 F HN 0.017 nan 8.300 nan 0.000 0.483 62 L N 0.650 121.603 121.223 -0.451 0.000 2.191 62 L HA -0.155 4.184 4.340 -0.002 0.000 0.212 62 L C 2.749 179.530 176.870 -0.148 0.000 1.103 62 L CA 1.001 55.587 54.840 -0.423 0.000 0.769 62 L CB -1.108 40.845 42.059 -0.177 0.000 0.908 62 L HN 0.352 nan 8.230 nan 0.000 0.438 63 A N -0.586 122.144 122.820 -0.150 0.000 2.121 63 A HA -0.123 4.196 4.320 -0.002 0.000 0.218 63 A C 2.180 179.611 177.584 -0.256 0.000 1.154 63 A CA 0.919 52.862 52.037 -0.157 0.000 0.679 63 A CB -0.196 18.712 19.000 -0.153 0.000 0.795 63 A HN 0.180 nan 8.150 nan 0.000 0.458 64 K N -0.501 119.761 120.400 -0.230 0.000 2.147 64 K HA -0.117 4.202 4.320 -0.002 0.000 0.205 64 K C 1.313 177.736 176.600 -0.295 0.000 1.049 64 K CA 1.060 57.215 56.287 -0.220 0.000 0.936 64 K CB -0.585 31.814 32.500 -0.168 0.000 0.722 64 K HN 0.588 nan 8.250 nan 0.000 0.446 65 F N 2.184 121.874 119.950 -0.432 0.000 2.269 65 F HA -0.151 4.375 4.527 -0.000 0.000 0.301 65 F C 1.798 177.166 175.800 -0.720 0.000 1.082 65 F CA 1.059 58.636 58.000 -0.705 0.000 1.360 65 F CB -0.393 38.364 39.000 -0.404 0.000 1.041 65 F HN 0.039 nan 8.300 nan 0.000 0.512 66 D N -0.763 119.506 120.400 -0.219 0.000 2.182 66 D HA -0.218 4.421 4.640 -0.002 0.000 0.201 66 D C 2.027 178.187 176.300 -0.233 0.000 0.986 66 D CA 1.357 55.260 54.000 -0.162 0.000 0.847 66 D CB -0.642 40.075 40.800 -0.138 0.000 0.942 66 D HN 0.262 nan 8.370 nan 0.000 0.467 67 Y N -0.251 119.952 120.300 -0.163 0.000 2.224 67 Y HA -0.195 4.355 4.550 0.001 0.000 0.289 67 Y C 2.150 178.013 175.900 -0.063 0.000 1.146 67 Y CA 0.917 58.972 58.100 -0.075 0.000 1.182 67 Y CB -0.807 37.660 38.460 0.012 0.000 0.983 67 Y HN 0.272 nan 8.280 nan 0.000 0.524 68 Y N -5.500 114.793 120.300 -0.012 0.000 2.526 68 Y HA 0.258 4.807 4.550 -0.001 0.000 0.265 68 Y C 1.805 177.560 175.900 -0.242 0.000 1.092 68 Y CA -0.219 57.824 58.100 -0.095 0.000 1.277 68 Y CB -0.813 37.610 38.460 -0.062 0.000 1.228 68 Y HN -0.209 nan 8.280 nan 0.000 0.507 69 M N 1.555 120.700 119.600 -0.759 0.000 2.143 69 M HA -0.088 4.391 4.480 -0.002 0.000 0.258 69 M C -0.816 174.979 176.300 -0.841 0.000 1.071 69 M CA 1.535 56.316 55.300 -0.866 0.000 1.088 69 M CB -2.118 29.483 32.600 -1.665 0.000 1.360 69 M HN 0.230 nan 8.290 nan 0.000 0.404 70 P HA -0.108 nan 4.420 nan 0.000 0.218 70 P C 1.668 178.867 177.300 -0.169 0.000 1.148 70 P CA 1.271 64.133 63.100 -0.396 0.000 0.822 70 P CB -0.297 31.302 31.700 -0.168 0.000 0.784 71 V N -4.398 115.456 119.914 -0.101 0.000 3.041 71 V HA -0.068 4.051 4.120 -0.002 0.000 0.260 71 V C 1.693 177.759 176.094 -0.047 0.000 1.105 71 V CA 1.361 63.658 62.300 -0.004 0.000 1.125 71 V CB -0.971 30.902 31.823 0.084 0.000 0.730 71 V HN -0.053 nan 8.190 nan 0.000 0.479 72 I N 1.218 121.720 120.570 -0.113 0.000 2.681 72 I HA 0.369 4.538 4.170 -0.002 0.000 0.247 72 I C 1.869 177.890 176.117 -0.160 0.000 1.091 72 I CA 0.573 61.762 61.300 -0.184 0.000 1.442 72 I CB -1.468 36.471 38.000 -0.103 0.000 1.219 72 I HN 0.349 nan 8.210 nan 0.000 0.451 73 A N 0.769 123.514 122.820 -0.125 0.000 2.609 73 A HA 0.271 4.590 4.320 -0.002 0.000 0.232 73 A C 1.609 179.190 177.584 -0.006 0.000 1.041 73 A CA 1.119 53.143 52.037 -0.022 0.000 0.753 73 A CB -0.683 18.363 19.000 0.078 0.000 0.966 73 A HN 0.939 nan 8.150 nan 0.000 0.510 74 G N 0.100 108.908 108.800 0.014 0.000 2.220 74 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.269 74 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.269 74 G C 0.666 175.552 174.900 -0.022 0.000 0.977 74 G CA 0.790 45.895 45.100 0.009 0.000 0.634 74 G HN 1.933 nan 8.290 nan 0.000 0.539 75 C N 2.078 121.336 119.300 -0.070 0.000 2.223 75 C HA 0.665 5.124 4.460 -0.002 0.000 0.324 75 C C 2.128 177.050 174.990 -0.113 0.000 1.196 75 C CA -0.287 58.675 59.018 -0.092 0.000 1.628 75 C CB -0.503 27.130 27.740 -0.178 0.000 2.229 75 C HN 0.525 nan 8.230 nan 0.000 0.486 76 R N 1.904 122.373 120.500 -0.051 0.000 2.096 76 R HA -0.189 4.150 4.340 -0.002 0.000 0.240 76 R C 2.120 178.394 176.300 -0.043 0.000 1.139 76 R CA 2.216 58.290 56.100 -0.043 0.000 0.952 76 R CB -0.212 30.082 30.300 -0.010 0.000 0.854 76 R HN 0.877 nan 8.270 nan 0.000 0.436 77 E N 0.622 120.825 120.200 0.004 0.000 2.097 77 E HA -0.236 4.113 4.350 -0.002 0.000 0.196 77 E C 1.914 178.512 176.600 -0.003 0.000 1.000 77 E CA 1.435 57.881 56.400 0.075 0.000 0.804 77 E CB -0.055 29.793 29.700 0.247 0.000 0.740 77 E HN 0.401 nan 8.360 nan 0.000 0.454 78 A N 0.858 123.468 122.820 -0.351 0.000 1.898 78 A HA -0.108 4.211 4.320 -0.002 0.000 0.216 78 A C 2.162 179.556 177.584 -0.315 0.000 1.181 78 A CA 1.189 52.762 52.037 -0.773 0.000 0.620 78 A CB -0.516 17.562 19.000 -1.536 0.000 0.819 78 A HN 0.336 nan 8.150 nan 0.000 0.442 79 I N -0.579 119.857 120.570 -0.224 0.000 2.226 79 I HA -0.257 3.912 4.170 -0.002 0.000 0.245 79 I C 2.525 178.578 176.117 -0.105 0.000 1.100 79 I CA 1.915 63.119 61.300 -0.160 0.000 1.374 79 I CB -0.202 37.709 38.000 -0.147 0.000 1.057 79 I HN 0.355 nan 8.210 nan 0.000 0.413 80 K N 0.897 121.262 120.400 -0.058 0.000 2.062 80 K HA -0.148 4.171 4.320 -0.002 0.000 0.205 80 K C 2.455 179.095 176.600 0.068 0.000 1.051 80 K CA 0.929 57.217 56.287 0.002 0.000 0.941 80 K CB -0.036 32.469 32.500 0.009 0.000 0.719 80 K HN 0.048 nan 8.250 nan 0.000 0.440 81 R N 1.260 121.798 120.500 0.064 0.000 2.083 81 R HA -0.148 4.191 4.340 -0.002 0.000 0.237 81 R C 2.419 178.823 176.300 0.173 0.000 1.137 81 R CA 2.052 58.228 56.100 0.126 0.000 0.951 81 R CB -0.528 29.877 30.300 0.175 0.000 0.851 81 R HN 0.478 nan 8.270 nan 0.000 0.434 82 I N -1.821 118.809 120.570 0.100 0.000 2.286 82 I HA -0.104 4.065 4.170 -0.002 0.000 0.248 82 I C 2.303 178.506 176.117 0.143 0.000 1.115 82 I CA 1.673 63.038 61.300 0.108 0.000 1.392 82 I CB -0.519 37.506 38.000 0.041 0.000 1.065 82 I HN 0.005 nan 8.210 nan 0.000 0.418 83 A N 0.918 123.793 122.820 0.093 0.000 1.858 83 A HA -0.232 4.087 4.320 -0.002 0.000 0.216 83 A C 2.382 180.099 177.584 0.221 0.000 1.190 83 A CA 1.874 53.967 52.037 0.094 0.000 0.617 83 A CB -1.345 17.665 19.000 0.017 0.000 0.827 83 A HN 0.671 nan 8.150 nan 0.000 0.443 84 Y N 1.130 121.500 120.300 0.117 0.000 2.097 84 Y HA -0.226 4.323 4.550 -0.002 0.000 0.282 84 Y C 2.226 178.236 175.900 0.184 0.000 1.152 84 Y CA 2.387 60.587 58.100 0.166 0.000 1.136 84 Y CB -0.363 38.179 38.460 0.137 0.000 0.975 84 Y HN 0.482 nan 8.280 nan 0.000 0.498 85 E N -0.727 119.675 120.200 0.336 0.000 2.333 85 E HA -0.198 4.151 4.350 -0.002 0.000 0.198 85 E C 1.869 178.468 176.600 -0.003 0.000 1.007 85 E CA 0.931 57.415 56.400 0.139 0.000 0.845 85 E CB -0.460 29.339 29.700 0.165 0.000 0.766 85 E HN 0.576 nan 8.360 nan 0.000 0.507 86 F N 1.412 121.339 119.950 -0.038 0.000 2.113 86 F HA -0.205 4.321 4.527 -0.002 0.000 0.297 86 F C 2.086 177.819 175.800 -0.111 0.000 1.103 86 F CA 1.087 59.057 58.000 -0.050 0.000 1.248 86 F CB -0.228 38.769 39.000 -0.004 0.000 0.999 86 F HN -0.221 nan 8.300 nan 0.000 0.475 87 V N 0.891 120.766 119.914 -0.065 0.000 2.332 87 V HA -0.350 3.769 4.120 -0.002 0.000 0.248 87 V C 2.421 178.263 176.094 -0.419 0.000 1.055 87 V CA 2.326 64.534 62.300 -0.154 0.000 1.038 87 V CB -0.970 30.874 31.823 0.035 0.000 0.651 87 V HN 0.511 nan 8.190 nan 0.000 0.450 88 E N -0.206 119.569 120.200 -0.708 0.000 2.085 88 E HA -0.276 4.073 4.350 -0.002 0.000 0.194 88 E C 2.224 178.405 176.600 -0.698 0.000 0.994 88 E CA 1.813 57.452 56.400 -1.269 0.000 0.801 88 E CB -0.191 28.708 29.700 -1.335 0.000 0.743 88 E HN 0.566 nan 8.360 nan 0.000 0.453 89 M N 0.073 119.370 119.600 -0.505 0.000 2.159 89 M HA -0.141 4.338 4.480 -0.002 0.000 0.263 89 M C 2.160 178.226 176.300 -0.390 0.000 1.063 89 M CA 1.200 56.268 55.300 -0.386 0.000 1.110 89 M CB 0.064 32.457 32.600 -0.344 0.000 1.374 89 M HN -0.073 nan 8.290 nan 0.000 0.411 90 K N 0.250 120.347 120.400 -0.505 0.000 2.062 90 K HA 0.051 4.370 4.320 -0.002 0.000 0.205 90 K C 2.098 178.553 176.600 -0.242 0.000 1.051 90 K CA 1.496 57.552 56.287 -0.386 0.000 0.941 90 K CB -0.895 31.333 32.500 -0.453 0.000 0.719 90 K HN 0.299 nan 8.250 nan 0.000 0.440 91 A N 2.118 124.789 122.820 -0.248 0.000 1.892 91 A HA -0.238 4.081 4.320 -0.002 0.000 0.218 91 A C 2.071 179.568 177.584 -0.145 0.000 1.188 91 A CA 2.095 54.044 52.037 -0.148 0.000 0.631 91 A CB -0.463 18.466 19.000 -0.118 0.000 0.822 91 A HN 0.342 nan 8.150 nan 0.000 0.447 92 K N -0.344 119.936 120.400 -0.201 0.000 2.147 92 K HA -0.135 4.184 4.320 -0.002 0.000 0.205 92 K C 1.658 178.181 176.600 -0.129 0.000 1.049 92 K CA 1.458 57.653 56.287 -0.153 0.000 0.936 92 K CB -0.156 32.243 32.500 -0.168 0.000 0.722 92 K HN 0.618 nan 8.250 nan 0.000 0.446 93 E N -0.287 119.828 120.200 -0.141 0.000 2.482 93 E HA -0.034 4.315 4.350 -0.002 0.000 0.196 93 E C 0.684 177.212 176.600 -0.120 0.000 1.047 93 E CA 0.346 56.674 56.400 -0.120 0.000 0.869 93 E CB 0.218 29.852 29.700 -0.110 0.000 0.836 93 E HN 0.512 nan 8.360 nan 0.000 0.520 94 G N 0.947 109.682 108.800 -0.109 0.000 2.131 94 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.223 94 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.223 94 G C 0.177 175.037 174.900 -0.065 0.000 0.990 94 G CA 0.005 45.046 45.100 -0.098 0.000 0.671 94 G HN 0.142 nan 8.290 nan 0.000 0.521 95 V N 1.276 121.157 119.914 -0.055 0.000 2.530 95 V HA 0.382 4.501 4.120 -0.002 0.000 0.282 95 V C 1.805 177.904 176.094 0.008 0.000 1.048 95 V CA 0.277 62.569 62.300 -0.013 0.000 0.997 95 V CB 1.502 33.308 31.823 -0.028 0.000 0.987 95 V HN 0.814 nan 8.190 nan 0.000 0.477 96 V N 2.508 122.452 119.914 0.051 0.000 2.949 96 V HA 0.283 4.402 4.120 -0.002 0.000 0.245 96 V C 0.224 176.412 176.094 0.157 0.000 1.086 96 V CA 0.485 62.829 62.300 0.074 0.000 1.097 96 V CB -0.356 31.497 31.823 0.051 0.000 0.762 96 V HN 0.664 nan 8.190 nan 0.000 0.470 97 Y N -0.237 120.080 120.300 0.028 0.000 2.457 97 Y HA 0.763 5.313 4.550 -0.001 0.000 0.343 97 Y C -1.136 174.804 175.900 0.067 0.000 0.994 97 Y CA -1.319 56.805 58.100 0.041 0.000 1.031 97 Y CB 2.143 40.616 38.460 0.022 0.000 1.246 97 Y HN -0.021 nan 8.280 nan 0.000 0.449 98 V N 5.762 125.205 119.914 -0.784 0.000 2.932 98 V HA 0.519 4.638 4.120 -0.002 0.000 0.307 98 V C -1.672 174.079 176.094 -0.572 0.000 1.147 98 V CA -0.523 61.481 62.300 -0.494 0.000 0.951 98 V CB 2.354 34.147 31.823 -0.050 0.000 1.031 98 V HN 0.873 nan 8.190 nan 0.000 0.426 99 E N 4.228 124.249 120.200 -0.298 0.000 2.155 99 E HA 0.569 4.918 4.350 -0.002 0.000 0.264 99 E C -1.100 175.475 176.600 -0.042 0.000 0.886 99 E CA -0.579 55.738 56.400 -0.137 0.000 0.752 99 E CB 2.154 31.826 29.700 -0.047 0.000 1.133 99 E HN 0.615 nan 8.360 nan 0.000 0.414 100 V N 2.343 122.222 119.914 -0.058 0.000 2.472 100 V HA 0.524 4.643 4.120 -0.002 0.000 0.290 100 V C 0.164 176.217 176.094 -0.068 0.000 1.037 100 V CA -0.992 61.210 62.300 -0.164 0.000 0.908 100 V CB 0.866 32.417 31.823 -0.454 0.000 0.985 100 V HN 0.652 nan 8.190 nan 0.000 0.454 101 R N 3.517 123.965 120.500 -0.087 0.000 2.787 101 R HA 0.881 5.220 4.340 -0.002 0.000 0.271 101 R C -1.224 175.168 176.300 0.155 0.000 0.993 101 R CA -0.714 55.352 56.100 -0.057 0.000 0.993 101 R CB 1.976 32.155 30.300 -0.200 0.000 1.155 101 R HN 0.919 nan 8.270 nan 0.000 0.486 102 Y N -2.880 117.449 120.300 0.047 0.000 2.732 102 Y HA 0.370 4.919 4.550 -0.001 0.000 0.342 102 Y C -1.715 174.253 175.900 0.112 0.000 1.203 102 Y CA -1.193 56.979 58.100 0.119 0.000 1.092 102 Y CB 1.036 39.532 38.460 0.061 0.000 1.345 102 Y HN 0.643 nan 8.280 nan 0.000 0.458 103 S N 3.443 119.316 115.700 0.287 0.000 2.422 103 S HA 0.409 4.878 4.470 -0.002 0.000 0.298 103 S C -1.720 173.051 174.600 0.286 0.000 1.118 103 S CA -1.682 56.640 58.200 0.204 0.000 1.083 103 S CB 0.838 64.190 63.200 0.254 0.000 0.971 103 S HN 0.591 nan 8.310 nan 0.000 0.478 104 P HA -0.086 nan 4.420 nan 0.000 0.217 104 P C 0.607 177.841 177.300 -0.109 0.000 1.151 104 P CA 1.248 64.412 63.100 0.106 0.000 0.828 104 P CB -0.025 31.615 31.700 -0.100 0.000 0.788 105 H N 0.105 119.040 119.070 -0.225 0.000 2.387 105 H HA -0.016 4.539 4.556 -0.002 0.000 0.299 105 H C 1.982 177.107 175.328 -0.338 0.000 1.099 105 H CA 1.024 56.740 56.048 -0.553 0.000 1.315 105 H CB -1.040 27.875 29.762 -1.412 0.000 1.380 105 H HN 0.053 nan 8.280 nan 0.000 0.513 106 L N 0.216 121.474 121.223 0.059 0.000 2.622 106 L HA -0.035 4.304 4.340 -0.002 0.000 0.233 106 L C 0.812 177.914 176.870 0.386 0.000 1.156 106 L CA 0.520 55.508 54.840 0.248 0.000 0.866 106 L CB 0.049 42.324 42.059 0.360 0.000 0.980 106 L HN 0.323 nan 8.230 nan 0.000 0.448 107 L N -1.065 120.274 121.223 0.195 0.000 2.858 107 L HA 0.352 4.691 4.340 -0.002 0.000 0.251 107 L C 0.883 177.792 176.870 0.066 0.000 1.149 107 L CA -0.354 54.574 54.840 0.147 0.000 0.955 107 L CB 0.435 42.532 42.059 0.062 0.000 1.289 107 L HN 0.067 nan 8.230 nan 0.000 0.542 108 A N 0.769 123.606 122.820 0.029 0.000 2.269 108 A HA 0.456 4.775 4.320 -0.002 0.000 0.319 108 A C 0.474 178.077 177.584 0.031 0.000 1.110 108 A CA -0.324 51.702 52.037 -0.019 0.000 0.847 108 A CB 0.319 19.252 19.000 -0.112 0.000 1.161 108 A HN 0.475 nan 8.150 nan 0.000 0.497 109 N N -1.000 117.711 118.700 0.019 0.000 2.232 109 N HA 0.197 4.936 4.740 -0.002 0.000 0.240 109 N C -0.559 174.964 175.510 0.022 0.000 1.307 109 N CA 0.097 53.172 53.050 0.042 0.000 0.859 109 N CB 0.824 39.345 38.487 0.056 0.000 1.260 109 N HN 0.409 nan 8.380 nan 0.000 0.501 110 S N 0.412 116.112 115.700 0.000 0.000 2.541 110 S HA 0.369 4.838 4.470 -0.002 0.000 0.271 110 S C -0.863 173.727 174.600 -0.017 0.000 1.133 110 S CA -0.270 57.930 58.200 -0.001 0.000 0.876 110 S CB 1.104 64.303 63.200 -0.002 0.000 1.105 110 S HN 0.210 nan 8.310 nan 0.000 0.470 111 K N 0.481 120.879 120.400 -0.003 0.000 3.071 111 K HA -0.121 4.198 4.320 -0.002 0.000 0.265 111 K C -0.908 175.688 176.600 -0.008 0.000 1.060 111 K CA 1.217 57.502 56.287 -0.004 0.000 0.767 111 K CB -2.114 30.376 32.500 -0.017 0.000 1.241 111 K HN 0.555 nan 8.250 nan 0.000 0.486 112 V N -0.993 118.928 119.914 0.013 0.000 2.808 112 V HA 0.657 4.776 4.120 -0.002 0.000 0.308 112 V C -0.700 175.475 176.094 0.135 0.000 1.099 112 V CA -0.916 61.403 62.300 0.032 0.000 0.920 112 V CB 2.498 34.291 31.823 -0.050 0.000 1.014 112 V HN 0.241 nan 8.190 nan 0.000 0.425 113 D N 3.798 124.364 120.400 0.277 0.000 2.890 113 D HA 0.613 5.252 4.640 -0.002 0.000 0.233 113 D C -3.040 173.464 176.300 0.341 0.000 1.306 113 D CA -1.236 52.906 54.000 0.237 0.000 0.929 113 D CB 3.013 43.893 40.800 0.133 0.000 1.512 113 D HN 0.355 nan 8.370 nan 0.000 0.568 114 P HA 0.215 nan 4.420 nan 0.000 0.271 114 P C -0.482 176.924 177.300 0.177 0.000 1.220 114 P CA -0.546 62.621 63.100 0.112 0.000 0.768 114 P CB 0.511 32.208 31.700 -0.006 0.000 0.848 115 M N 6.540 126.197 119.600 0.095 0.000 2.390 115 M HA 0.137 4.616 4.480 -0.002 0.000 0.353 115 M C -2.309 173.990 176.300 -0.003 0.000 1.623 115 M CA -1.455 53.884 55.300 0.066 0.000 1.065 115 M CB -0.509 32.122 32.600 0.052 0.000 2.025 115 M HN 0.164 nan 8.290 nan 0.000 0.461 116 P HA 0.106 nan 4.420 nan 0.000 0.271 116 P C -0.950 176.125 177.300 -0.376 0.000 1.218 116 P CA 0.263 63.088 63.100 -0.458 0.000 0.780 116 P CB 0.116 31.475 31.700 -0.569 0.000 0.901 117 W N 0.712 122.042 121.300 0.050 0.000 4.233 117 W HA -0.272 4.388 4.660 0.000 0.000 0.328 117 W C -0.103 176.431 176.519 0.025 0.000 1.212 117 W CA 0.387 57.747 57.345 0.024 0.000 0.752 117 W CB -3.263 26.208 29.460 0.019 0.000 2.277 117 W HN 0.518 nan 8.180 nan 0.000 1.465 118 N N -0.105 118.669 118.700 0.123 0.000 2.696 118 N HA -0.227 4.512 4.740 -0.002 0.000 0.256 118 N C -0.001 175.582 175.510 0.121 0.000 1.031 118 N CA 1.128 54.236 53.050 0.097 0.000 0.730 118 N CB -0.562 37.977 38.487 0.087 0.000 0.894 118 N HN 0.549 nan 8.380 nan 0.000 0.544 119 Q N -0.011 119.866 119.800 0.128 0.000 2.227 119 Q HA 0.371 4.710 4.340 -0.002 0.000 0.245 119 Q C 0.054 176.102 176.000 0.081 0.000 0.926 119 Q CA -0.463 55.414 55.803 0.123 0.000 0.895 119 Q CB 1.144 29.975 28.738 0.154 0.000 1.230 119 Q HN 0.191 nan 8.270 nan 0.000 0.450 120 T N 1.989 116.583 114.554 0.068 0.000 2.897 120 T HA 0.066 4.415 4.350 -0.002 0.000 0.294 120 T C 0.188 174.916 174.700 0.047 0.000 1.004 120 T CA -0.626 61.504 62.100 0.050 0.000 1.106 120 T CB 0.713 69.607 68.868 0.043 0.000 0.949 120 T HN 0.363 nan 8.240 nan 0.000 0.520 121 E N 0.686 120.909 120.200 0.038 0.000 2.516 121 E HA 0.247 4.596 4.350 -0.002 0.000 0.270 121 E C 0.570 177.188 176.600 0.030 0.000 1.130 121 E CA 0.665 57.085 56.400 0.033 0.000 1.023 121 E CB 0.435 30.150 29.700 0.026 0.000 1.004 121 E HN 0.891 nan 8.360 nan 0.000 0.463 122 G N 0.266 109.081 108.800 0.025 0.000 2.578 122 G HA2 0.146 4.105 3.960 -0.002 0.000 0.302 122 G HA3 0.146 4.105 3.960 -0.002 0.000 0.302 122 G C -0.741 174.167 174.900 0.014 0.000 1.243 122 G CA 0.150 45.263 45.100 0.021 0.000 0.843 122 G HN 0.487 nan 8.290 nan 0.000 0.486 123 D N -1.296 119.111 120.400 0.011 0.000 2.441 123 D HA 0.118 4.757 4.640 -0.002 0.000 0.210 123 D C 0.762 177.061 176.300 -0.001 0.000 1.102 123 D CA -0.061 53.942 54.000 0.006 0.000 0.840 123 D CB 0.501 41.306 40.800 0.008 0.000 0.990 123 D HN 0.267 nan 8.370 nan 0.000 0.505 124 V N 1.699 121.611 119.914 -0.004 0.000 2.341 124 V HA 0.139 4.258 4.120 -0.002 0.000 0.248 124 V C 0.806 176.882 176.094 -0.030 0.000 1.107 124 V CA 0.067 62.357 62.300 -0.016 0.000 1.069 124 V CB -0.165 31.648 31.823 -0.018 0.000 1.177 124 V HN 0.136 nan 8.190 nan 0.000 0.492 125 T N 7.320 121.853 114.554 -0.036 0.000 2.828 125 T HA 0.198 4.547 4.350 -0.002 0.000 0.290 125 T C -1.236 173.401 174.700 -0.105 0.000 1.019 125 T CA -1.016 61.048 62.100 -0.059 0.000 1.031 125 T CB 1.504 70.349 68.868 -0.037 0.000 1.001 125 T HN 0.390 nan 8.240 nan 0.000 0.531 126 P HA -0.102 nan 4.420 nan 0.000 0.216 126 P C 1.284 178.471 177.300 -0.189 0.000 1.150 126 P CA 0.672 63.589 63.100 -0.306 0.000 0.837 126 P CB 0.160 31.496 31.700 -0.606 0.000 0.786 127 D N -0.222 120.117 120.400 -0.103 0.000 2.097 127 D HA -0.180 4.459 4.640 -0.002 0.000 0.195 127 D C 1.207 177.498 176.300 -0.016 0.000 0.989 127 D CA 1.398 55.400 54.000 0.003 0.000 0.827 127 D CB -0.495 40.345 40.800 0.067 0.000 0.966 127 D HN 0.008 nan 8.370 nan 0.000 0.456 128 D N -0.244 120.144 120.400 -0.021 0.000 2.190 128 D HA -0.138 4.501 4.640 -0.002 0.000 0.200 128 D C 2.182 178.446 176.300 -0.060 0.000 0.992 128 D CA 0.579 54.566 54.000 -0.023 0.000 0.854 128 D CB -0.071 40.716 40.800 -0.022 0.000 0.936 128 D HN 0.140 nan 8.370 nan 0.000 0.462 129 V N 0.044 119.911 119.914 -0.078 0.000 2.358 129 V HA -0.200 3.919 4.120 -0.002 0.000 0.246 129 V C 2.475 178.513 176.094 -0.092 0.000 1.047 129 V CA 1.002 63.254 62.300 -0.080 0.000 1.035 129 V CB -0.402 31.392 31.823 -0.048 0.000 0.658 129 V HN 0.114 nan 8.190 nan 0.000 0.452 130 V N 0.568 120.406 119.914 -0.127 0.000 2.287 130 V HA -0.302 3.817 4.120 -0.002 0.000 0.248 130 V C 2.431 178.290 176.094 -0.391 0.000 1.053 130 V CA 2.414 64.556 62.300 -0.263 0.000 1.027 130 V CB -0.738 30.721 31.823 -0.608 0.000 0.646 130 V HN 0.625 nan 8.190 nan 0.000 0.447 131 D N -0.098 120.089 120.400 -0.355 0.000 2.104 131 D HA -0.157 4.482 4.640 -0.002 0.000 0.194 131 D C 2.016 178.271 176.300 -0.075 0.000 0.994 131 D CA 1.194 55.101 54.000 -0.156 0.000 0.830 131 D CB -0.164 40.645 40.800 0.016 0.000 0.959 131 D HN 0.185 nan 8.370 nan 0.000 0.452 132 L N 0.358 121.536 121.223 -0.075 0.000 2.017 132 L HA -0.109 4.230 4.340 -0.002 0.000 0.208 132 L C 2.689 179.520 176.870 -0.064 0.000 1.073 132 L CA 0.878 55.685 54.840 -0.056 0.000 0.745 132 L CB -1.178 40.839 42.059 -0.071 0.000 0.894 132 L HN 0.049 nan 8.230 nan 0.000 0.432 133 V N -0.176 119.667 119.914 -0.118 0.000 2.307 133 V HA -0.285 3.834 4.120 -0.002 0.000 0.245 133 V C 2.185 178.257 176.094 -0.036 0.000 1.045 133 V CA 1.720 63.939 62.300 -0.134 0.000 1.024 133 V CB -0.737 30.905 31.823 -0.302 0.000 0.651 133 V HN 0.519 nan 8.190 nan 0.000 0.449 134 N N -0.103 118.578 118.700 -0.032 0.000 2.018 134 N HA -0.284 4.455 4.740 -0.002 0.000 0.196 134 N C 1.931 177.470 175.510 0.048 0.000 1.043 134 N CA 1.758 54.818 53.050 0.017 0.000 0.856 134 N CB -0.231 38.260 38.487 0.006 0.000 1.042 134 N HN 0.582 nan 8.380 nan 0.000 0.423 135 Q N -0.018 119.806 119.800 0.040 0.000 2.077 135 Q HA -0.144 4.195 4.340 -0.002 0.000 0.206 135 Q C 2.387 178.444 176.000 0.094 0.000 0.989 135 Q CA 1.510 57.350 55.803 0.062 0.000 0.853 135 Q CB -0.344 28.422 28.738 0.046 0.000 0.907 135 Q HN 0.487 nan 8.270 nan 0.000 0.418 136 G N 0.892 109.749 108.800 0.094 0.000 2.402 136 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.216 136 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.216 136 G C 1.440 176.459 174.900 0.198 0.000 1.162 136 G CA 0.379 45.585 45.100 0.176 0.000 0.777 136 G HN 0.146 nan 8.290 nan 0.000 0.539 137 L N -0.138 121.161 121.223 0.127 0.000 2.046 137 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 137 L C 3.177 180.117 176.870 0.117 0.000 1.077 137 L CA 1.371 56.284 54.840 0.122 0.000 0.747 137 L CB -0.526 41.592 42.059 0.099 0.000 0.896 137 L HN 0.310 nan 8.230 nan 0.000 0.432 138 Q N -0.115 119.750 119.800 0.108 0.000 2.050 138 Q HA -0.216 4.123 4.340 -0.002 0.000 0.202 138 Q C 2.104 178.161 176.000 0.095 0.000 0.980 138 Q CA 1.573 57.433 55.803 0.095 0.000 0.840 138 Q CB -0.108 28.682 28.738 0.086 0.000 0.898 138 Q HN 0.518 nan 8.270 nan 0.000 0.424 139 E N 0.022 120.303 120.200 0.135 0.000 2.153 139 E HA -0.163 4.186 4.350 -0.002 0.000 0.194 139 E C 2.021 178.707 176.600 0.143 0.000 0.988 139 E CA 0.922 57.423 56.400 0.170 0.000 0.811 139 E CB -0.200 29.655 29.700 0.258 0.000 0.746 139 E HN 0.476 nan 8.360 nan 0.000 0.466 140 G N 1.195 110.053 108.800 0.097 0.000 2.394 140 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.215 140 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.215 140 G C 1.307 176.199 174.900 -0.014 0.000 1.165 140 G CA 0.433 45.466 45.100 -0.112 0.000 0.784 140 G HN 0.167 nan 8.290 nan 0.000 0.535 141 E N -0.130 120.098 120.200 0.046 0.000 2.021 141 E HA -0.265 4.084 4.350 -0.002 0.000 0.200 141 E C 2.458 179.050 176.600 -0.012 0.000 1.015 141 E CA 1.508 57.941 56.400 0.055 0.000 0.824 141 E CB -0.183 29.560 29.700 0.070 0.000 0.762 141 E HN 0.373 nan 8.360 nan 0.000 0.454 142 Q N 0.773 120.560 119.800 -0.022 0.000 2.142 142 Q HA -0.260 4.079 4.340 -0.002 0.000 0.213 142 Q C 1.798 177.710 176.000 -0.147 0.000 1.004 142 Q CA 2.560 58.332 55.803 -0.052 0.000 0.883 142 Q CB -0.511 28.213 28.738 -0.023 0.000 0.939 142 Q HN 0.279 nan 8.270 nan 0.000 0.413 143 A N -1.776 120.861 122.820 -0.304 0.000 2.016 143 A HA 0.061 4.380 4.320 -0.002 0.000 0.217 143 A C 1.179 178.260 177.584 -0.838 0.000 1.162 143 A CA 0.998 52.678 52.037 -0.595 0.000 0.662 143 A CB -0.215 18.317 19.000 -0.779 0.000 0.812 143 A HN 0.432 nan 8.150 nan 0.000 0.450 144 F N -1.186 118.731 119.950 -0.054 0.000 2.706 144 F HA 0.392 4.918 4.527 -0.002 0.000 0.313 144 F C 1.573 177.348 175.800 -0.041 0.000 1.096 144 F CA -0.222 57.741 58.000 -0.061 0.000 1.219 144 F CB -0.058 38.877 39.000 -0.109 0.000 1.051 144 F HN 0.237 nan 8.300 nan 0.000 0.568 145 G N 2.575 111.396 108.800 0.035 0.000 2.295 145 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.287 145 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.287 145 G C 0.039 174.977 174.900 0.063 0.000 1.055 145 G CA 0.611 45.734 45.100 0.038 0.000 0.922 145 G HN 0.565 nan 8.290 nan 0.000 0.503 146 I N -3.576 117.044 120.570 0.084 0.000 2.892 146 I HA 0.892 5.061 4.170 -0.002 0.000 0.306 146 I C -0.276 175.907 176.117 0.109 0.000 1.078 146 I CA -1.982 59.370 61.300 0.085 0.000 1.032 146 I CB 2.035 40.074 38.000 0.065 0.000 1.229 146 I HN -0.005 nan 8.210 nan 0.000 0.435 147 K N 3.638 124.132 120.400 0.157 0.000 2.227 147 K HA 0.621 4.940 4.320 -0.002 0.000 0.280 147 K C -1.534 175.201 176.600 0.225 0.000 1.041 147 K CA -0.324 56.100 56.287 0.230 0.000 0.905 147 K CB 1.275 33.960 32.500 0.309 0.000 1.068 147 K HN 0.596 nan 8.250 nan 0.000 0.470 148 V N 5.417 125.432 119.914 0.167 0.000 2.588 148 V HA 0.587 4.706 4.120 -0.002 0.000 0.304 148 V C -0.296 175.870 176.094 0.120 0.000 1.042 148 V CA -1.010 61.335 62.300 0.075 0.000 0.877 148 V CB 1.643 33.534 31.823 0.114 0.000 0.996 148 V HN 0.762 nan 8.190 nan 0.000 0.425 149 R N 1.768 122.301 120.500 0.056 0.000 2.939 149 R HA 0.836 5.175 4.340 -0.002 0.000 0.254 149 R C -0.424 175.922 176.300 0.078 0.000 1.123 149 R CA -0.602 55.580 56.100 0.136 0.000 1.020 149 R CB 2.255 32.709 30.300 0.256 0.000 1.206 149 R HN 0.891 nan 8.270 nan 0.000 0.491 150 S N -0.310 115.450 115.700 0.100 0.000 2.599 150 S HA 0.726 5.195 4.470 -0.002 0.000 0.287 150 S C -0.312 174.316 174.600 0.047 0.000 1.105 150 S CA -0.812 57.433 58.200 0.076 0.000 0.899 150 S CB 1.660 64.938 63.200 0.130 0.000 1.100 150 S HN 0.434 nan 8.310 nan 0.000 0.482 151 I N 1.559 122.116 120.570 -0.021 0.000 2.499 151 I HA 0.334 4.503 4.170 -0.002 0.000 0.288 151 I C -1.090 174.896 176.117 -0.220 0.000 1.048 151 I CA -0.802 60.464 61.300 -0.057 0.000 1.062 151 I CB 1.884 39.885 38.000 0.001 0.000 1.238 151 I HN 0.505 nan 8.210 nan 0.000 0.426 152 L N 5.241 126.328 121.223 -0.227 0.000 2.265 152 L HA 0.411 4.750 4.340 -0.002 0.000 0.288 152 L C -0.497 176.295 176.870 -0.130 0.000 1.058 152 L CA -0.527 54.127 54.840 -0.310 0.000 0.809 152 L CB 1.260 43.180 42.059 -0.231 0.000 1.179 152 L HN 0.616 nan 8.230 nan 0.000 0.429 153 C N 2.351 121.597 119.300 -0.091 0.000 2.388 153 C HA 0.369 4.828 4.460 -0.002 0.000 0.362 153 C C 0.759 175.822 174.990 0.122 0.000 1.266 153 C CA -0.814 58.237 59.018 0.055 0.000 2.028 153 C CB 0.393 28.203 27.740 0.117 0.000 2.440 153 C HN 0.805 nan 8.230 nan 0.000 0.547 154 C N 4.914 124.296 119.300 0.137 0.000 2.398 154 C HA 0.577 5.036 4.460 -0.002 0.000 0.364 154 C C 0.244 175.320 174.990 0.144 0.000 1.219 154 C CA -0.495 58.630 59.018 0.179 0.000 2.312 154 C CB 0.306 28.148 27.740 0.171 0.000 2.428 154 C HN 0.757 nan 8.230 nan 0.000 0.564 155 M N 2.549 122.274 119.600 0.208 0.000 2.227 155 M HA 0.330 4.809 4.480 -0.002 0.000 0.335 155 M C 1.109 177.514 176.300 0.175 0.000 1.053 155 M CA -0.187 55.200 55.300 0.144 0.000 0.973 155 M CB 1.243 33.942 32.600 0.164 0.000 1.623 155 M HN 0.745 nan 8.290 nan 0.000 0.434 156 R N 0.493 121.047 120.500 0.090 0.000 2.113 156 R HA -0.208 4.131 4.340 -0.002 0.000 0.244 156 R C 1.859 178.423 176.300 0.441 0.000 1.142 156 R CA 1.727 57.952 56.100 0.208 0.000 0.953 156 R CB -0.300 30.044 30.300 0.073 0.000 0.860 156 R HN 0.659 nan 8.270 nan 0.000 0.438 157 H N -0.237 118.912 119.070 0.132 0.000 2.495 157 H HA 0.018 4.573 4.556 -0.002 0.000 0.287 157 H C 0.226 175.463 175.328 -0.150 0.000 1.033 157 H CA 0.768 56.834 56.048 0.030 0.000 1.307 157 H CB 0.582 30.293 29.762 -0.086 0.000 1.401 157 H HN 0.074 nan 8.280 nan 0.000 0.555 158 Q N 0.982 120.597 119.800 -0.307 0.000 2.815 158 Q HA 0.170 4.509 4.340 -0.002 0.000 0.329 158 Q C -1.977 173.785 176.000 -0.397 0.000 1.037 158 Q CA -1.820 53.590 55.803 -0.655 0.000 1.002 158 Q CB 1.443 29.357 28.738 -1.375 0.000 1.274 158 Q HN 0.477 nan 8.270 nan 0.000 0.452 159 P HA -0.158 nan 4.420 nan 0.000 0.223 159 P C 1.160 178.322 177.300 -0.230 0.000 1.144 159 P CA 1.068 63.896 63.100 -0.452 0.000 0.783 159 P CB 0.247 31.569 31.700 -0.631 0.000 0.771 160 S N -2.466 113.068 115.700 -0.277 0.000 2.442 160 S HA -0.119 4.350 4.470 -0.002 0.000 0.236 160 S C 1.625 176.268 174.600 0.072 0.000 1.007 160 S CA 0.437 58.556 58.200 -0.136 0.000 0.965 160 S CB -1.130 61.959 63.200 -0.186 0.000 0.773 160 S HN 0.116 nan 8.310 nan 0.000 0.504 161 W N 2.022 123.213 121.300 -0.181 0.000 2.640 161 W HA 0.406 5.065 4.660 -0.002 0.000 0.268 161 W C 2.576 179.014 176.519 -0.134 0.000 1.263 161 W CA -0.664 56.501 57.345 -0.300 0.000 1.344 161 W CB -1.429 27.629 29.460 -0.669 0.000 1.093 161 W HN 0.285 nan 8.180 nan 0.000 0.603 162 S N 1.459 117.282 115.700 0.205 0.000 2.378 162 S HA -0.237 4.232 4.470 -0.002 0.000 0.229 162 S C 1.939 176.625 174.600 0.145 0.000 1.052 162 S CA 1.741 60.071 58.200 0.215 0.000 1.084 162 S CB -0.890 62.506 63.200 0.327 0.000 0.950 162 S HN 0.182 nan 8.310 nan 0.000 0.440 163 L N 0.988 122.279 121.223 0.113 0.000 2.265 163 L HA -0.113 4.226 4.340 -0.002 0.000 0.215 163 L C 2.608 179.527 176.870 0.082 0.000 1.117 163 L CA 1.121 56.008 54.840 0.079 0.000 0.782 163 L CB -0.383 41.712 42.059 0.059 0.000 0.914 163 L HN 0.411 nan 8.230 nan 0.000 0.441 164 E N -0.099 120.176 120.200 0.124 0.000 2.122 164 E HA -0.135 4.214 4.350 -0.002 0.000 0.190 164 E C 2.265 178.947 176.600 0.136 0.000 0.977 164 E CA 0.677 57.160 56.400 0.137 0.000 0.820 164 E CB 0.261 30.089 29.700 0.213 0.000 0.770 164 E HN 0.232 nan 8.360 nan 0.000 0.462 165 V N 1.681 121.702 119.914 0.179 0.000 2.332 165 V HA -0.271 3.848 4.120 -0.002 0.000 0.248 165 V C 2.466 178.585 176.094 0.040 0.000 1.055 165 V CA 1.581 63.958 62.300 0.129 0.000 1.038 165 V CB -0.511 31.392 31.823 0.134 0.000 0.651 165 V HN 0.354 nan 8.190 nan 0.000 0.450 166 L N 0.165 121.399 121.223 0.018 0.000 2.042 166 L HA -0.142 4.197 4.340 -0.002 0.000 0.210 166 L C 2.448 179.312 176.870 -0.009 0.000 1.076 166 L CA 1.938 56.760 54.840 -0.030 0.000 0.749 166 L CB -0.843 41.193 42.059 -0.039 0.000 0.893 166 L HN 0.281 nan 8.230 nan 0.000 0.432 167 E N -0.537 119.674 120.200 0.018 0.000 2.106 167 E HA -0.164 4.185 4.350 -0.002 0.000 0.192 167 E C 2.209 178.830 176.600 0.035 0.000 0.984 167 E CA 0.972 57.382 56.400 0.016 0.000 0.806 167 E CB -0.393 29.321 29.700 0.023 0.000 0.750 167 E HN 0.348 nan 8.360 nan 0.000 0.458 168 L N 0.224 121.488 121.223 0.069 0.000 2.141 168 L HA -0.126 4.213 4.340 -0.002 0.000 0.209 168 L C 2.398 179.374 176.870 0.176 0.000 1.094 168 L CA 1.056 55.990 54.840 0.157 0.000 0.763 168 L CB -0.859 41.259 42.059 0.099 0.000 0.908 168 L HN 0.156 nan 8.230 nan 0.000 0.437 169 C N -0.935 118.403 119.300 0.063 0.000 2.466 169 C HA -0.123 4.336 4.460 -0.002 0.000 0.278 169 C C 2.704 177.706 174.990 0.020 0.000 1.288 169 C CA 0.281 59.317 59.018 0.031 0.000 1.722 169 C CB -0.558 27.157 27.740 -0.041 0.000 2.017 169 C HN 0.471 nan 8.230 nan 0.000 0.488 170 K N 1.153 121.546 120.400 -0.012 0.000 2.009 170 K HA -0.211 4.108 4.320 -0.002 0.000 0.210 170 K C 2.181 178.750 176.600 -0.052 0.000 1.049 170 K CA 1.572 57.837 56.287 -0.037 0.000 0.929 170 K CB -0.245 32.229 32.500 -0.043 0.000 0.714 170 K HN 0.443 nan 8.250 nan 0.000 0.440 171 K N 0.143 120.498 120.400 -0.076 0.000 2.057 171 K HA -0.159 4.160 4.320 -0.002 0.000 0.207 171 K C 0.910 177.311 176.600 -0.332 0.000 1.049 171 K CA 1.492 57.640 56.287 -0.231 0.000 0.931 171 K CB 0.015 32.319 32.500 -0.327 0.000 0.714 171 K HN 0.145 nan 8.250 nan 0.000 0.440 172 Y N 1.243 121.539 120.300 -0.006 0.000 2.645 172 Y HA 0.184 4.733 4.550 -0.001 0.000 0.307 172 Y C 0.001 175.908 175.900 0.012 0.000 1.151 172 Y CA -0.763 57.341 58.100 0.008 0.000 1.291 172 Y CB -0.156 38.313 38.460 0.015 0.000 1.135 172 Y HN 0.038 nan 8.280 nan 0.000 0.523 173 N N 2.238 120.986 118.700 0.079 0.000 2.374 173 N HA -0.121 4.618 4.740 -0.002 0.000 0.269 173 N C 0.592 176.148 175.510 0.077 0.000 1.310 173 N CA 1.031 54.114 53.050 0.056 0.000 0.877 173 N CB 0.333 38.821 38.487 0.002 0.000 1.096 173 N HN 0.423 nan 8.380 nan 0.000 0.484 174 Q N 0.667 120.529 119.800 0.103 0.000 2.284 174 Q HA -0.273 4.066 4.340 -0.002 0.000 0.205 174 Q C -0.512 175.560 176.000 0.120 0.000 0.682 174 Q CA 1.331 57.202 55.803 0.115 0.000 1.401 174 Q CB -1.110 27.684 28.738 0.093 0.000 1.643 174 Q HN 0.718 nan 8.270 nan 0.000 0.717 175 K N 1.293 121.776 120.400 0.137 0.000 3.192 175 K HA 0.139 4.458 4.320 -0.002 0.000 0.269 175 K C 0.984 177.690 176.600 0.176 0.000 1.270 175 K CA 0.806 57.189 56.287 0.159 0.000 1.249 175 K CB -0.027 32.587 32.500 0.190 0.000 1.528 175 K HN 0.467 nan 8.250 nan 0.000 0.360 176 T N -4.089 110.552 114.554 0.146 0.000 11.026 176 T HA -0.192 4.157 4.350 -0.002 0.000 0.370 176 T C 0.385 175.166 174.700 0.135 0.000 1.769 176 T CA 0.804 62.986 62.100 0.136 0.000 2.867 176 T CB -1.465 67.472 68.868 0.116 0.000 2.395 176 T HN 0.074 nan 8.240 nan 0.000 0.767 177 V N 4.199 124.193 119.914 0.135 0.000 2.397 177 V HA 0.478 4.597 4.120 -0.002 0.000 0.262 177 V C 1.997 178.159 176.094 0.112 0.000 1.047 177 V CA 0.322 62.685 62.300 0.105 0.000 1.003 177 V CB 0.836 32.719 31.823 0.100 0.000 1.037 177 V HN 0.922 nan 8.190 nan 0.000 0.480 178 V N 1.925 121.919 119.914 0.134 0.000 3.661 178 V HA 0.798 4.917 4.120 -0.002 0.000 0.271 178 V C 0.604 176.771 176.094 0.121 0.000 1.315 178 V CA 0.723 63.135 62.300 0.187 0.000 1.072 178 V CB -0.003 31.998 31.823 0.296 0.000 0.830 178 V HN 0.885 nan 8.190 nan 0.000 0.443 179 A N 0.157 122.996 122.820 0.032 0.000 2.564 179 A HA 0.794 5.113 4.320 -0.002 0.000 0.291 179 A C -1.225 176.306 177.584 -0.087 0.000 1.102 179 A CA -0.485 51.487 52.037 -0.108 0.000 0.660 179 A CB 1.667 20.549 19.000 -0.198 0.000 1.283 179 A HN 0.310 nan 8.150 nan 0.000 0.430 180 M N 1.261 120.779 119.600 -0.136 0.000 2.393 180 M HA 0.541 5.020 4.480 -0.002 0.000 0.316 180 M C -1.585 174.706 176.300 -0.015 0.000 1.087 180 M CA -0.408 54.817 55.300 -0.126 0.000 0.937 180 M CB 1.647 34.081 32.600 -0.278 0.000 1.668 180 M HN 0.894 nan 8.290 nan 0.000 0.438 181 D N 3.002 123.444 120.400 0.070 0.000 2.467 181 D HA 0.650 5.289 4.640 -0.002 0.000 0.245 181 D C -1.923 174.530 176.300 0.256 0.000 1.038 181 D CA -0.394 53.729 54.000 0.204 0.000 1.038 181 D CB 1.959 42.860 40.800 0.169 0.000 1.278 181 D HN 0.531 nan 8.370 nan 0.000 0.564 182 L N 1.463 122.854 121.223 0.280 0.000 2.471 182 L HA 0.789 5.128 4.340 -0.002 0.000 0.263 182 L C -1.225 175.717 176.870 0.120 0.000 0.985 182 L CA -0.230 54.689 54.840 0.132 0.000 0.868 182 L CB 0.722 42.783 42.059 0.004 0.000 1.203 182 L HN 0.487 nan 8.230 nan 0.000 0.429 183 A N 2.767 125.603 122.820 0.027 0.000 2.392 183 A HA 1.068 5.387 4.320 -0.002 0.000 0.283 183 A C 0.404 177.913 177.584 -0.126 0.000 1.197 183 A CA -0.093 51.824 52.037 -0.199 0.000 0.895 183 A CB 0.946 19.869 19.000 -0.128 0.000 1.400 183 A HN 1.741 nan 8.150 nan 0.000 0.461 184 G N -0.790 107.915 108.800 -0.157 0.000 2.342 184 G HA2 0.161 4.120 3.960 -0.002 0.000 0.220 184 G HA3 0.161 4.120 3.960 -0.002 0.000 0.220 184 G C -1.225 173.660 174.900 -0.025 0.000 1.243 184 G CA -0.006 45.051 45.100 -0.071 0.000 1.083 184 G HN 0.945 nan 8.290 nan 0.000 0.500 185 D N 0.727 121.129 120.400 0.004 0.000 2.393 185 D HA 0.308 4.947 4.640 -0.002 0.000 0.232 185 D C 1.309 177.631 176.300 0.037 0.000 1.192 185 D CA -0.060 53.958 54.000 0.031 0.000 0.882 185 D CB 1.059 41.867 40.800 0.013 0.000 1.038 185 D HN 0.499 nan 8.370 nan 0.000 0.499 186 E N 1.582 121.811 120.200 0.048 0.000 2.409 186 E HA -0.141 4.208 4.350 -0.002 0.000 0.198 186 E C 1.280 177.902 176.600 0.037 0.000 1.024 186 E CA 0.808 57.234 56.400 0.043 0.000 0.861 186 E CB 0.389 30.136 29.700 0.078 0.000 0.788 186 E HN 0.562 nan 8.360 nan 0.000 0.521 187 T N -1.667 112.914 114.554 0.045 0.000 3.088 187 T HA 0.059 4.408 4.350 -0.002 0.000 0.259 187 T C 1.061 175.781 174.700 0.034 0.000 1.122 187 T CA -0.155 61.969 62.100 0.039 0.000 1.095 187 T CB -0.228 68.665 68.868 0.042 0.000 0.930 187 T HN 0.021 nan 8.240 nan 0.000 0.508 188 I N 3.021 123.617 120.570 0.043 0.000 2.573 188 I HA 0.053 4.222 4.170 -0.002 0.000 0.295 188 I C 0.812 176.950 176.117 0.035 0.000 1.141 188 I CA -0.041 61.306 61.300 0.079 0.000 1.364 188 I CB -0.029 38.061 38.000 0.149 0.000 1.447 188 I HN 0.387 nan 8.210 nan 0.000 0.571 189 E N 5.815 126.041 120.200 0.044 0.000 2.694 189 E HA -0.070 4.279 4.350 -0.002 0.000 0.250 189 E C 1.248 177.840 176.600 -0.013 0.000 0.963 189 E CA 0.989 57.398 56.400 0.014 0.000 0.949 189 E CB 0.362 30.083 29.700 0.035 0.000 0.911 189 E HN 0.926 nan 8.360 nan 0.000 0.500 190 G N 3.153 111.885 108.800 -0.115 0.000 2.179 190 G HA2 -0.394 3.565 3.960 -0.002 0.000 0.260 190 G HA3 -0.394 3.565 3.960 -0.002 0.000 0.260 190 G C 0.988 175.424 174.900 -0.775 0.000 0.977 190 G CA 0.836 45.803 45.100 -0.222 0.000 0.641 190 G HN 0.714 nan 8.290 nan 0.000 0.533 191 S N 0.319 115.467 115.700 -0.919 0.000 2.402 191 S HA -0.119 4.350 4.470 -0.002 0.000 0.233 191 S C 2.265 176.425 174.600 -0.734 0.000 1.030 191 S CA 2.137 59.492 58.200 -1.410 0.000 1.003 191 S CB -0.463 62.491 63.200 -0.411 0.000 0.813 191 S HN 0.769 nan 8.310 nan 0.000 0.477 192 S N 1.527 116.984 115.700 -0.406 0.000 2.402 192 S HA 0.142 4.611 4.470 -0.002 0.000 0.229 192 S C 1.321 175.825 174.600 -0.161 0.000 1.021 192 S CA 0.761 58.826 58.200 -0.226 0.000 0.974 192 S CB -0.270 62.832 63.200 -0.164 0.000 0.800 192 S HN 0.310 nan 8.310 nan 0.000 0.484 193 L N 0.860 121.959 121.223 -0.207 0.000 2.607 193 L HA 0.365 4.704 4.340 -0.002 0.000 0.228 193 L C -0.394 176.507 176.870 0.052 0.000 1.123 193 L CA -0.011 54.789 54.840 -0.067 0.000 0.890 193 L CB -1.424 40.611 42.059 -0.040 0.000 1.103 193 L HN 0.155 nan 8.230 nan 0.000 0.468 194 F N 1.284 121.258 119.950 0.040 0.000 2.607 194 F HA 0.117 4.642 4.527 -0.002 0.000 0.374 194 F C -0.634 175.126 175.800 -0.066 0.000 1.104 194 F CA -2.195 55.767 58.000 -0.063 0.000 1.296 194 F CB -0.521 38.353 39.000 -0.211 0.000 1.085 194 F HN -0.055 nan 8.300 nan 0.000 0.584 195 P HA -0.175 nan 4.420 nan 0.000 0.215 195 P C 1.759 179.087 177.300 0.046 0.000 1.163 195 P CA 2.410 65.545 63.100 0.060 0.000 0.894 195 P CB 0.033 31.741 31.700 0.015 0.000 0.791 196 G N -1.384 107.400 108.800 -0.027 0.000 2.469 196 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.219 196 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.219 196 G C 1.212 176.167 174.900 0.090 0.000 1.150 196 G CA 1.248 46.329 45.100 -0.031 0.000 0.763 196 G HN 0.389 nan 8.290 nan 0.000 0.561 197 H N -0.702 118.465 119.070 0.161 0.000 2.276 197 H HA -0.008 4.547 4.556 -0.002 0.000 0.301 197 H C 2.833 178.298 175.328 0.228 0.000 1.073 197 H CA 0.755 56.923 56.048 0.201 0.000 1.311 197 H CB -0.074 29.772 29.762 0.140 0.000 1.379 197 H HN 0.170 nan 8.280 nan 0.000 0.494 198 V N 1.409 121.484 119.914 0.268 0.000 2.250 198 V HA -0.309 3.810 4.120 -0.002 0.000 0.250 198 V C 1.987 178.189 176.094 0.180 0.000 1.060 198 V CA 2.222 64.630 62.300 0.180 0.000 1.030 198 V CB -0.477 31.411 31.823 0.108 0.000 0.643 198 V HN 0.502 nan 8.190 nan 0.000 0.445 199 E N -0.012 120.272 120.200 0.139 0.000 2.153 199 E HA -0.162 4.187 4.350 -0.002 0.000 0.194 199 E C 2.255 178.919 176.600 0.107 0.000 0.988 199 E CA 1.185 57.645 56.400 0.100 0.000 0.811 199 E CB -0.326 29.414 29.700 0.066 0.000 0.746 199 E HN 0.642 nan 8.360 nan 0.000 0.466 200 A N 0.532 123.442 122.820 0.149 0.000 1.897 200 A HA -0.155 4.164 4.320 -0.002 0.000 0.215 200 A C 1.766 179.367 177.584 0.028 0.000 1.181 200 A CA 1.056 53.148 52.037 0.093 0.000 0.620 200 A CB -0.626 18.452 19.000 0.131 0.000 0.821 200 A HN 0.223 nan 8.150 nan 0.000 0.443 201 Y N 0.490 120.822 120.300 0.053 0.000 2.242 201 Y HA -0.129 4.420 4.550 -0.002 0.000 0.291 201 Y C 2.475 178.386 175.900 0.017 0.000 1.137 201 Y CA 1.540 59.658 58.100 0.030 0.000 1.181 201 Y CB -0.266 38.215 38.460 0.034 0.000 0.989 201 Y HN 0.423 nan 8.280 nan 0.000 0.527 202 E N -0.764 119.530 120.200 0.156 0.000 2.085 202 E HA -0.207 4.141 4.350 -0.002 0.000 0.194 202 E C 2.440 179.063 176.600 0.038 0.000 0.994 202 E CA 1.151 57.603 56.400 0.086 0.000 0.801 202 E CB -0.518 29.226 29.700 0.073 0.000 0.743 202 E HN 0.561 nan 8.360 nan 0.000 0.453 203 G N 0.673 109.485 108.800 0.021 0.000 2.511 203 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.217 203 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.217 203 G C 1.599 176.471 174.900 -0.047 0.000 1.133 203 G CA 0.622 45.715 45.100 -0.011 0.000 0.792 203 G HN 0.308 nan 8.290 nan 0.000 0.539 204 A N 0.347 123.122 122.820 -0.076 0.000 1.872 204 A HA 0.136 4.455 4.320 -0.002 0.000 0.214 204 A C 2.548 180.078 177.584 -0.090 0.000 1.187 204 A CA 1.545 53.503 52.037 -0.132 0.000 0.614 204 A CB -0.574 18.282 19.000 -0.241 0.000 0.826 204 A HN 0.193 nan 8.150 nan 0.000 0.442 205 V N 0.887 120.779 119.914 -0.035 0.000 2.343 205 V HA -0.285 3.834 4.120 -0.002 0.000 0.247 205 V C 2.595 178.672 176.094 -0.028 0.000 1.051 205 V CA 2.424 64.714 62.300 -0.017 0.000 1.036 205 V CB -0.684 31.153 31.823 0.024 0.000 0.654 205 V HN 0.782 nan 8.190 nan 0.000 0.451 206 K N 0.168 120.555 120.400 -0.022 0.000 2.148 206 K HA -0.130 4.189 4.320 -0.002 0.000 0.204 206 K C 1.402 177.979 176.600 -0.038 0.000 1.050 206 K CA 1.625 57.899 56.287 -0.022 0.000 0.942 206 K CB -0.137 32.355 32.500 -0.012 0.000 0.724 206 K HN 0.470 nan 8.250 nan 0.000 0.446 207 N N 0.239 118.906 118.700 -0.055 0.000 2.235 207 N HA 0.044 4.783 4.740 -0.002 0.000 0.209 207 N C 0.060 175.512 175.510 -0.097 0.000 1.122 207 N CA 0.718 53.727 53.050 -0.068 0.000 0.845 207 N CB 1.135 39.583 38.487 -0.066 0.000 1.004 207 N HN 0.445 nan 8.380 nan 0.000 0.499 208 G N 1.575 110.309 108.800 -0.111 0.000 2.249 208 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.273 208 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.273 208 G C -0.043 174.693 174.900 -0.273 0.000 1.036 208 G CA -0.117 44.883 45.100 -0.166 0.000 0.824 208 G HN 0.236 nan 8.290 nan 0.000 0.504 209 I N 1.733 122.156 120.570 -0.245 0.000 2.325 209 I HA 0.263 4.432 4.170 -0.002 0.000 0.291 209 I C 1.128 177.036 176.117 -0.347 0.000 1.019 209 I CA -1.230 59.897 61.300 -0.288 0.000 1.302 209 I CB 0.335 38.215 38.000 -0.200 0.000 1.401 209 I HN 0.127 nan 8.210 nan 0.000 0.485 210 H N 6.790 125.645 119.070 -0.359 0.000 2.983 210 H HA 0.174 4.729 4.556 -0.002 0.000 0.361 210 H C 0.038 175.018 175.328 -0.580 0.000 1.145 210 H CA 0.516 56.168 56.048 -0.660 0.000 1.404 210 H CB 0.600 29.517 29.762 -1.407 0.000 1.356 210 H HN 0.391 nan 8.280 nan 0.000 0.612 211 R N 0.284 120.574 120.500 -0.350 0.000 2.533 211 R HA 0.341 4.680 4.340 -0.002 0.000 0.288 211 R C -0.562 175.851 176.300 0.188 0.000 1.039 211 R CA -0.522 55.555 56.100 -0.038 0.000 0.909 211 R CB 2.230 32.629 30.300 0.166 0.000 1.195 211 R HN 0.542 nan 8.270 nan 0.000 0.438 212 T N 1.275 115.992 114.554 0.273 0.000 2.907 212 T HA 0.713 5.062 4.350 -0.002 0.000 0.292 212 T C -1.384 173.484 174.700 0.280 0.000 1.043 212 T CA -0.589 61.699 62.100 0.314 0.000 1.003 212 T CB 1.479 70.553 68.868 0.342 0.000 1.084 212 T HN 0.203 nan 8.240 nan 0.000 0.483 213 V N 3.829 123.860 119.914 0.195 0.000 2.711 213 V HA 0.352 4.471 4.120 -0.002 0.000 0.304 213 V C -0.950 175.246 176.094 0.170 0.000 1.097 213 V CA -0.983 61.413 62.300 0.161 0.000 0.906 213 V CB 1.714 33.542 31.823 0.007 0.000 1.015 213 V HN 1.005 nan 8.190 nan 0.000 0.427 214 H N 2.840 121.985 119.070 0.124 0.000 2.848 214 H HA 0.677 5.232 4.556 -0.002 0.000 0.317 214 H C 0.320 175.692 175.328 0.074 0.000 1.046 214 H CA 1.224 57.362 56.048 0.151 0.000 1.470 214 H CB 0.988 30.863 29.762 0.189 0.000 1.483 214 H HN 1.032 nan 8.280 nan 0.000 0.548 215 A N 1.674 124.592 122.820 0.163 0.000 2.582 215 A HA 0.518 4.837 4.320 -0.002 0.000 0.297 215 A C 0.701 178.332 177.584 0.079 0.000 1.059 215 A CA -0.287 51.813 52.037 0.105 0.000 0.705 215 A CB 0.654 19.699 19.000 0.074 0.000 1.279 215 A HN 1.079 nan 8.150 nan 0.000 0.404 216 G N 0.999 109.863 108.800 0.107 0.000 2.153 216 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.252 216 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.252 216 G C 0.618 175.555 174.900 0.061 0.000 0.994 216 G CA 1.685 46.869 45.100 0.141 0.000 0.698 216 G HN 1.705 nan 8.290 nan 0.000 0.521 217 E N -0.887 119.350 120.200 0.062 0.000 2.086 217 E HA 0.147 4.496 4.350 -0.002 0.000 0.190 217 E C 2.276 178.927 176.600 0.085 0.000 0.975 217 E CA 1.988 58.432 56.400 0.073 0.000 0.813 217 E CB -0.177 29.602 29.700 0.132 0.000 0.768 217 E HN 1.099 nan 8.360 nan 0.000 0.457 218 V N -2.570 117.459 119.914 0.191 0.000 3.480 218 V HA 0.461 4.580 4.120 -0.002 0.000 0.263 218 V C 1.114 177.387 176.094 0.298 0.000 1.442 218 V CA 0.057 62.517 62.300 0.267 0.000 1.053 218 V CB -0.023 31.895 31.823 0.160 0.000 0.846 218 V HN 0.233 nan 8.190 nan 0.000 0.440 219 G N 1.721 110.662 108.800 0.236 0.000 2.651 219 G HA2 0.458 4.417 3.960 -0.002 0.000 0.260 219 G HA3 0.458 4.417 3.960 -0.002 0.000 0.260 219 G C 0.183 175.166 174.900 0.138 0.000 1.216 219 G CA 0.526 45.712 45.100 0.142 0.000 0.913 219 G HN 0.900 nan 8.290 nan 0.000 0.535 220 S N -0.237 115.478 115.700 0.024 0.000 2.738 220 S HA 0.443 4.912 4.470 -0.002 0.000 0.284 220 S C -1.734 172.886 174.600 0.033 0.000 1.146 220 S CA -1.056 57.118 58.200 -0.042 0.000 0.997 220 S CB 1.926 65.088 63.200 -0.063 0.000 1.081 220 S HN 0.203 nan 8.310 nan 0.000 0.553 221 P HA -0.136 nan 4.420 nan 0.000 0.217 221 P C 1.341 178.675 177.300 0.056 0.000 1.148 221 P CA 1.483 64.622 63.100 0.065 0.000 0.828 221 P CB 0.022 31.753 31.700 0.052 0.000 0.783 222 E N -0.465 119.753 120.200 0.031 0.000 2.153 222 E HA -0.129 4.220 4.350 -0.002 0.000 0.194 222 E C 1.661 178.271 176.600 0.018 0.000 0.988 222 E CA 1.009 57.422 56.400 0.022 0.000 0.811 222 E CB -1.002 28.703 29.700 0.008 0.000 0.746 222 E HN -0.021 nan 8.360 nan 0.000 0.466 223 V N -0.316 119.612 119.914 0.023 0.000 2.427 223 V HA -0.200 3.919 4.120 -0.002 0.000 0.248 223 V C 2.331 178.440 176.094 0.025 0.000 1.051 223 V CA 1.436 63.744 62.300 0.013 0.000 1.048 223 V CB -0.351 31.488 31.823 0.027 0.000 0.666 223 V HN 0.185 nan 8.190 nan 0.000 0.456 224 V N 0.308 120.257 119.914 0.060 0.000 2.358 224 V HA -0.246 3.873 4.120 -0.002 0.000 0.246 224 V C 2.574 178.704 176.094 0.060 0.000 1.047 224 V CA 2.343 64.692 62.300 0.081 0.000 1.035 224 V CB -0.823 31.085 31.823 0.141 0.000 0.658 224 V HN 0.512 nan 8.190 nan 0.000 0.452 225 R N 0.302 120.835 120.500 0.056 0.000 2.105 225 R HA -0.218 4.121 4.340 -0.002 0.000 0.239 225 R C 2.203 178.514 176.300 0.017 0.000 1.135 225 R CA 2.086 58.212 56.100 0.044 0.000 0.967 225 R CB -0.179 30.146 30.300 0.041 0.000 0.861 225 R HN 0.647 nan 8.270 nan 0.000 0.442 226 E N -0.114 120.087 120.200 0.000 0.000 2.107 226 E HA -0.120 4.229 4.350 -0.002 0.000 0.191 226 E C 2.016 178.585 176.600 -0.051 0.000 0.982 226 E CA 0.932 57.317 56.400 -0.025 0.000 0.809 226 E CB -0.088 29.588 29.700 -0.040 0.000 0.756 226 E HN 0.470 nan 8.360 nan 0.000 0.459 227 A N 1.114 123.901 122.820 -0.054 0.000 1.865 227 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 227 A C 2.526 180.077 177.584 -0.055 0.000 1.191 227 A CA 1.467 53.450 52.037 -0.091 0.000 0.623 227 A CB -0.818 18.153 19.000 -0.047 0.000 0.826 227 A HN 0.116 nan 8.150 nan 0.000 0.444 228 V N 0.472 120.380 119.914 -0.010 0.000 2.270 228 V HA -0.210 3.909 4.120 -0.002 0.000 0.245 228 V C 2.146 178.246 176.094 0.011 0.000 1.043 228 V CA 2.366 64.670 62.300 0.008 0.000 1.014 228 V CB -0.792 31.044 31.823 0.023 0.000 0.645 228 V HN 0.511 nan 8.190 nan 0.000 0.447 229 D N -0.476 119.930 120.400 0.009 0.000 2.183 229 D HA 0.052 4.691 4.640 -0.002 0.000 0.205 229 D C 2.019 178.324 176.300 0.009 0.000 0.962 229 D CA 1.117 55.124 54.000 0.013 0.000 0.849 229 D CB 0.105 40.914 40.800 0.015 0.000 0.978 229 D HN 0.395 nan 8.370 nan 0.000 0.488 230 I N -0.290 120.276 120.570 -0.007 0.000 2.810 230 I HA -0.072 4.097 4.170 -0.002 0.000 0.262 230 I C 1.498 177.609 176.117 -0.009 0.000 1.131 230 I CA 0.238 61.534 61.300 -0.006 0.000 1.453 230 I CB 0.262 38.254 38.000 -0.014 0.000 1.161 230 I HN -0.074 nan 8.210 nan 0.000 0.444 231 L N 0.699 121.884 121.223 -0.065 0.000 2.418 231 L HA 0.075 4.414 4.340 -0.002 0.000 0.218 231 L C 0.785 177.680 176.870 0.042 0.000 1.125 231 L CA 0.771 55.539 54.840 -0.120 0.000 0.835 231 L CB -0.664 41.101 42.059 -0.490 0.000 0.953 231 L HN 0.168 nan 8.230 nan 0.000 0.454 232 K N -0.353 120.070 120.400 0.038 0.000 3.192 232 K HA -0.185 4.134 4.320 -0.002 0.000 0.278 232 K C 0.578 177.244 176.600 0.110 0.000 1.164 232 K CA 0.764 57.097 56.287 0.076 0.000 0.816 232 K CB -2.874 29.683 32.500 0.096 0.000 1.256 232 K HN 0.360 nan 8.250 nan 0.000 0.497 233 T N 0.357 114.962 114.554 0.085 0.000 2.946 233 T HA 0.058 4.407 4.350 -0.002 0.000 0.311 233 T C 1.479 176.252 174.700 0.122 0.000 1.063 233 T CA 0.432 62.611 62.100 0.131 0.000 1.139 233 T CB 0.490 69.404 68.868 0.077 0.000 0.994 233 T HN 0.274 nan 8.240 nan 0.000 0.547 234 E N 3.012 123.324 120.200 0.186 0.000 2.190 234 E HA 0.098 4.447 4.350 -0.002 0.000 0.191 234 E C 0.647 177.350 176.600 0.171 0.000 0.978 234 E CA 0.529 57.053 56.400 0.207 0.000 0.839 234 E CB 0.410 30.319 29.700 0.347 0.000 0.787 234 E HN 0.517 nan 8.360 nan 0.000 0.473 235 R N 0.396 121.020 120.500 0.205 0.000 2.837 235 R HA 0.516 4.855 4.340 -0.002 0.000 0.271 235 R C -1.115 175.217 176.300 0.053 0.000 0.993 235 R CA -0.747 55.411 56.100 0.098 0.000 0.931 235 R CB 2.410 32.800 30.300 0.150 0.000 1.206 235 R HN -0.168 nan 8.270 nan 0.000 0.474 236 V N 0.963 120.843 119.914 -0.056 0.000 2.398 236 V HA 0.377 4.496 4.120 -0.002 0.000 0.286 236 V C 0.499 176.613 176.094 0.034 0.000 1.026 236 V CA -0.738 61.557 62.300 -0.007 0.000 0.868 236 V CB 1.635 33.448 31.823 -0.017 0.000 0.982 236 V HN 0.942 nan 8.190 nan 0.000 0.443 237 G N 2.660 111.487 108.800 0.045 0.000 2.372 237 G HA2 0.457 4.416 3.960 -0.002 0.000 0.286 237 G HA3 0.457 4.416 3.960 -0.002 0.000 0.286 237 G C 0.386 175.211 174.900 -0.125 0.000 1.153 237 G CA 0.430 45.525 45.100 -0.008 0.000 0.985 237 G HN 0.990 nan 8.290 nan 0.000 0.429 238 E N 1.190 121.229 120.200 -0.267 0.000 4.153 238 E HA -0.347 4.002 4.350 -0.002 0.000 0.193 238 E C 1.808 178.074 176.600 -0.558 0.000 1.249 238 E CA 1.841 57.876 56.400 -0.609 0.000 2.292 238 E CB -1.513 27.738 29.700 -0.748 0.000 1.844 238 E HN 1.829 nan 8.360 nan 0.000 0.356 239 G N 0.301 108.916 108.800 -0.308 0.000 2.269 239 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.277 239 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.277 239 G C 0.339 175.195 174.900 -0.074 0.000 1.008 239 G CA 1.348 46.434 45.100 -0.023 0.000 0.774 239 G HN 0.324 nan 8.290 nan 0.000 0.511 240 Y N -0.976 119.322 120.300 -0.004 0.000 2.241 240 Y HA -0.131 4.418 4.550 -0.002 0.000 0.286 240 Y C 2.451 178.242 175.900 -0.182 0.000 1.166 240 Y CA 1.703 59.687 58.100 -0.193 0.000 1.203 240 Y CB -0.759 37.502 38.460 -0.331 0.000 0.977 240 Y HN 0.642 nan 8.280 nan 0.000 0.529 241 H N -1.283 117.829 119.070 0.069 0.000 2.556 241 H HA -0.031 4.524 4.556 -0.002 0.000 0.268 241 H C 1.730 177.055 175.328 -0.006 0.000 0.996 241 H CA 0.587 56.648 56.048 0.021 0.000 1.157 241 H CB 0.163 29.950 29.762 0.043 0.000 1.355 241 H HN 0.266 nan 8.280 nan 0.000 0.597 242 T N 1.397 116.017 114.554 0.111 0.000 2.788 242 T HA -0.143 4.206 4.350 -0.002 0.000 0.268 242 T C 2.083 176.775 174.700 -0.013 0.000 1.044 242 T CA 1.271 63.433 62.100 0.103 0.000 1.139 242 T CB -0.182 68.805 68.868 0.199 0.000 0.867 242 T HN 0.561 nan 8.240 nan 0.000 0.454 243 I N -0.050 120.380 120.570 -0.232 0.000 3.010 243 I HA 0.006 4.175 4.170 -0.002 0.000 0.271 243 I C 1.550 177.588 176.117 -0.131 0.000 1.293 243 I CA 1.365 62.418 61.300 -0.411 0.000 1.452 243 I CB -0.549 37.098 38.000 -0.589 0.000 1.082 243 I HN 0.196 nan 8.210 nan 0.000 0.484 244 E N 0.922 121.100 120.200 -0.036 0.000 2.502 244 E HA -0.042 4.307 4.350 -0.002 0.000 0.194 244 E C 0.055 176.669 176.600 0.022 0.000 1.062 244 E CA 0.153 56.551 56.400 -0.004 0.000 0.867 244 E CB 0.152 29.849 29.700 -0.005 0.000 0.888 244 E HN 0.402 nan 8.360 nan 0.000 0.510 245 D N 0.614 121.046 120.400 0.055 0.000 2.443 245 D HA 0.021 4.659 4.640 -0.002 0.000 0.281 245 D C 0.695 177.075 176.300 0.134 0.000 1.210 245 D CA -0.093 53.956 54.000 0.081 0.000 0.875 245 D CB 0.370 41.222 40.800 0.086 0.000 1.125 245 D HN -0.154 nan 8.370 nan 0.000 0.503 246 E N 1.326 121.603 120.200 0.127 0.000 2.136 246 E HA -0.273 4.076 4.350 -0.002 0.000 0.208 246 E C 1.692 178.395 176.600 0.172 0.000 1.035 246 E CA 1.512 58.019 56.400 0.178 0.000 0.838 246 E CB -0.131 29.642 29.700 0.121 0.000 0.748 246 E HN 0.596 nan 8.360 nan 0.000 0.459 247 A N 1.187 124.077 122.820 0.117 0.000 1.858 247 A HA -0.181 4.138 4.320 -0.002 0.000 0.216 247 A C 2.318 179.968 177.584 0.111 0.000 1.190 247 A CA 1.676 53.769 52.037 0.092 0.000 0.617 247 A CB -0.787 18.254 19.000 0.068 0.000 0.827 247 A HN 0.257 nan 8.150 nan 0.000 0.443 248 L N -1.668 119.634 121.223 0.133 0.000 2.012 248 L HA -0.176 4.163 4.340 -0.002 0.000 0.210 248 L C 2.335 179.341 176.870 0.226 0.000 1.073 248 L CA 2.490 57.421 54.840 0.152 0.000 0.748 248 L CB -0.923 41.225 42.059 0.149 0.000 0.891 248 L HN 0.518 nan 8.230 nan 0.000 0.431 249 Y N 0.794 121.163 120.300 0.114 0.000 2.114 249 Y HA -0.296 4.253 4.550 -0.002 0.000 0.282 249 Y C 2.507 178.489 175.900 0.137 0.000 1.165 249 Y CA 2.145 60.332 58.100 0.144 0.000 1.148 249 Y CB -0.722 37.806 38.460 0.114 0.000 0.972 249 Y HN 0.387 nan 8.280 nan 0.000 0.504 250 N N 0.325 119.025 118.700 -0.001 0.000 2.223 250 N HA -0.186 4.553 4.740 -0.002 0.000 0.185 250 N C 2.088 177.560 175.510 -0.063 0.000 1.016 250 N CA 1.333 54.308 53.050 -0.125 0.000 0.863 250 N CB -0.398 38.069 38.487 -0.033 0.000 0.983 250 N HN 0.453 nan 8.380 nan 0.000 0.429 251 R N 0.366 120.873 120.500 0.013 0.000 2.148 251 R HA 0.006 4.345 4.340 -0.002 0.000 0.223 251 R C 1.623 177.936 176.300 0.023 0.000 1.088 251 R CA 0.572 56.684 56.100 0.021 0.000 0.985 251 R CB 0.036 30.362 30.300 0.043 0.000 0.880 251 R HN 0.009 nan 8.270 nan 0.000 0.451 252 L N 0.300 121.558 121.223 0.059 0.000 2.162 252 L HA -0.031 4.308 4.340 -0.002 0.000 0.205 252 L C 1.940 178.824 176.870 0.023 0.000 1.086 252 L CA 0.956 55.840 54.840 0.073 0.000 0.778 252 L CB -0.483 41.724 42.059 0.246 0.000 0.928 252 L HN 0.185 nan 8.230 nan 0.000 0.446 253 L N 0.032 121.229 121.223 -0.043 0.000 2.046 253 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 253 L C 2.623 179.458 176.870 -0.059 0.000 1.077 253 L CA 1.681 56.458 54.840 -0.106 0.000 0.747 253 L CB -0.849 41.010 42.059 -0.333 0.000 0.896 253 L HN 0.321 nan 8.230 nan 0.000 0.432 254 K N 0.259 120.628 120.400 -0.051 0.000 2.025 254 K HA -0.193 4.126 4.320 -0.002 0.000 0.207 254 K C 1.560 178.150 176.600 -0.017 0.000 1.049 254 K CA 1.866 58.136 56.287 -0.028 0.000 0.933 254 K CB -0.424 32.065 32.500 -0.019 0.000 0.714 254 K HN 0.480 nan 8.250 nan 0.000 0.438 255 E N 0.866 121.057 120.200 -0.015 0.000 2.409 255 E HA -0.114 4.235 4.350 -0.002 0.000 0.198 255 E C 0.142 176.730 176.600 -0.021 0.000 1.024 255 E CA 0.189 56.581 56.400 -0.013 0.000 0.861 255 E CB -0.383 29.309 29.700 -0.013 0.000 0.788 255 E HN 0.460 nan 8.360 nan 0.000 0.521 256 N N 0.574 119.258 118.700 -0.027 0.000 2.776 256 N HA -0.183 4.556 4.740 -0.002 0.000 0.249 256 N C -0.362 175.110 175.510 -0.062 0.000 1.111 256 N CA -0.095 52.940 53.050 -0.026 0.000 0.711 256 N CB -0.718 37.764 38.487 -0.009 0.000 1.065 256 N HN 0.096 nan 8.380 nan 0.000 0.556 257 M N 1.677 121.196 119.600 -0.135 0.000 2.248 257 M HA -0.018 4.461 4.480 -0.002 0.000 0.343 257 M C 0.115 176.164 176.300 -0.419 0.000 1.243 257 M CA 0.584 55.708 55.300 -0.294 0.000 1.025 257 M CB 0.140 32.449 32.600 -0.485 0.000 1.759 257 M HN 0.227 nan 8.290 nan 0.000 0.452 258 H N 4.286 123.115 119.070 -0.402 0.000 2.620 258 H HA 0.430 4.985 4.556 -0.002 0.000 0.313 258 H C -1.639 173.422 175.328 -0.445 0.000 1.075 258 H CA -0.047 55.813 56.048 -0.313 0.000 1.397 258 H CB 0.264 29.915 29.762 -0.185 0.000 1.446 258 H HN 0.581 nan 8.280 nan 0.000 0.493 259 F N 3.174 122.766 119.950 -0.596 0.000 2.388 259 F HA 0.212 4.738 4.527 -0.002 0.000 0.358 259 F C 0.326 175.890 175.800 -0.393 0.000 1.122 259 F CA -0.743 57.014 58.000 -0.405 0.000 1.056 259 F CB 1.189 39.886 39.000 -0.505 0.000 1.155 259 F HN 0.564 nan 8.300 nan 0.000 0.461 260 E N 3.255 123.435 120.200 -0.035 0.000 1.865 260 E HA 0.235 4.584 4.350 -0.002 0.000 0.269 260 E C -0.591 175.981 176.600 -0.046 0.000 1.177 260 E CA -0.347 56.076 56.400 0.039 0.000 0.932 260 E CB 0.711 30.510 29.700 0.165 0.000 1.066 260 E HN 0.274 nan 8.360 nan 0.000 0.405 261 V N 2.771 122.726 119.914 0.069 0.000 2.607 261 V HA 0.084 4.203 4.120 -0.002 0.000 0.289 261 V C 0.051 176.176 176.094 0.052 0.000 1.053 261 V CA -0.578 61.792 62.300 0.117 0.000 0.996 261 V CB 1.188 33.111 31.823 0.166 0.000 0.995 261 V HN 0.788 nan 8.190 nan 0.000 0.476 262 C N 6.546 125.913 119.300 0.112 0.000 2.653 262 C HA 0.349 4.808 4.460 -0.002 0.000 0.291 262 C C -1.300 173.691 174.990 0.001 0.000 1.064 262 C CA -0.881 58.167 59.018 0.049 0.000 1.469 262 C CB 0.762 28.531 27.740 0.048 0.000 1.861 262 C HN 0.691 nan 8.230 nan 0.000 0.434 263 P HA -0.141 nan 4.420 nan 0.000 0.213 263 P C 1.813 179.129 177.300 0.027 0.000 1.170 263 P CA 1.216 64.169 63.100 -0.245 0.000 0.893 263 P CB 0.092 31.538 31.700 -0.423 0.000 0.784 264 W N 0.428 121.619 121.300 -0.183 0.000 2.318 264 W HA -0.250 4.408 4.660 -0.003 0.000 0.313 264 W C 2.541 178.890 176.519 -0.285 0.000 1.221 264 W CA 1.520 58.789 57.345 -0.127 0.000 1.266 264 W CB -0.532 28.868 29.460 -0.100 0.000 1.150 264 W HN -0.026 nan 8.180 nan 0.000 0.496 265 S N 0.455 115.888 115.700 -0.444 0.000 2.370 265 S HA -0.259 4.210 4.470 -0.002 0.000 0.226 265 S C 2.010 176.293 174.600 -0.528 0.000 1.033 265 S CA 2.451 60.044 58.200 -1.012 0.000 1.011 265 S CB -0.799 62.048 63.200 -0.588 0.000 0.852 265 S HN 0.415 nan 8.310 nan 0.000 0.457 266 S N -0.400 115.180 115.700 -0.201 0.000 2.423 266 S HA -0.126 4.343 4.470 -0.002 0.000 0.231 266 S C 1.747 176.353 174.600 0.010 0.000 1.014 266 S CA 1.054 59.185 58.200 -0.115 0.000 0.965 266 S CB -0.806 62.173 63.200 -0.367 0.000 0.785 266 S HN 0.764 nan 8.310 nan 0.000 0.495 267 Y N 1.809 122.088 120.300 -0.036 0.000 2.176 267 Y HA 0.245 4.794 4.550 -0.002 0.000 0.291 267 Y C 1.912 177.680 175.900 -0.221 0.000 1.122 267 Y CA 0.676 58.799 58.100 0.038 0.000 1.128 267 Y CB -0.724 37.862 38.460 0.211 0.000 1.005 267 Y HN 0.194 nan 8.280 nan 0.000 0.509 268 L N 0.599 121.393 121.223 -0.715 0.000 2.265 268 L HA -0.121 4.218 4.340 -0.002 0.000 0.215 268 L C 2.247 178.909 176.870 -0.346 0.000 1.117 268 L CA 2.336 56.762 54.840 -0.690 0.000 0.782 268 L CB -1.333 40.318 42.059 -0.680 0.000 0.914 268 L HN 0.597 nan 8.230 nan 0.000 0.441 269 T N -5.012 109.363 114.554 -0.297 0.000 3.086 269 T HA 0.326 4.675 4.350 -0.002 0.000 0.250 269 T C 1.440 176.079 174.700 -0.102 0.000 1.074 269 T CA 0.296 62.312 62.100 -0.140 0.000 0.988 269 T CB 0.033 68.806 68.868 -0.159 0.000 0.988 269 T HN 0.360 nan 8.240 nan 0.000 0.530 270 G N 1.045 109.737 108.800 -0.179 0.000 2.166 270 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.260 270 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.260 270 G C 1.108 175.971 174.900 -0.061 0.000 0.986 270 G CA 0.173 45.190 45.100 -0.138 0.000 0.683 270 G HN 1.041 nan 8.290 nan 0.000 0.527 271 A N -1.228 121.570 122.820 -0.036 0.000 1.969 271 A HA 0.309 4.628 4.320 -0.002 0.000 0.218 271 A C 1.082 178.661 177.584 -0.009 0.000 1.169 271 A CA 1.657 53.699 52.037 0.008 0.000 0.635 271 A CB -0.083 18.942 19.000 0.042 0.000 0.810 271 A HN 1.329 nan 8.150 nan 0.000 0.445 272 W N 1.062 122.210 121.300 -0.253 0.000 2.471 272 W HA 0.522 5.181 4.660 -0.002 0.000 0.318 272 W C -1.202 175.217 176.519 -0.167 0.000 1.034 272 W CA -1.824 55.331 57.345 -0.317 0.000 1.224 272 W CB 0.851 29.983 29.460 -0.547 0.000 1.335 272 W HN 0.099 nan 8.180 nan 0.000 0.452 273 D N 7.997 128.082 120.400 -0.525 0.000 2.342 273 D HA 0.122 4.761 4.640 -0.002 0.000 0.260 273 D C -1.497 174.137 176.300 -1.110 0.000 1.278 273 D CA -1.989 51.667 54.000 -0.573 0.000 0.910 273 D CB 1.585 42.210 40.800 -0.291 0.000 1.079 273 D HN 0.187 nan 8.370 nan 0.000 0.496 274 P HA -0.156 nan 4.420 nan 0.000 0.227 274 P C 0.917 177.852 177.300 -0.608 0.000 1.145 274 P CA 1.152 63.530 63.100 -1.204 0.000 0.769 274 P CB 0.034 31.404 31.700 -0.551 0.000 0.769 275 K N -0.868 119.283 120.400 -0.415 0.000 2.314 275 K HA 0.035 4.354 4.320 -0.002 0.000 0.198 275 K C 0.677 177.197 176.600 -0.133 0.000 1.045 275 K CA 0.566 56.729 56.287 -0.206 0.000 0.988 275 K CB -0.444 31.967 32.500 -0.149 0.000 0.783 275 K HN 0.095 nan 8.250 nan 0.000 0.484 276 T N -0.562 113.895 114.554 -0.161 0.000 2.928 276 T HA 0.206 4.555 4.350 -0.002 0.000 0.284 276 T C -0.096 174.745 174.700 0.235 0.000 1.008 276 T CA -0.660 61.442 62.100 0.004 0.000 1.057 276 T CB 1.504 70.371 68.868 -0.001 0.000 1.018 276 T HN 0.004 nan 8.240 nan 0.000 0.493 277 T N 3.163 117.823 114.554 0.176 0.000 2.888 277 T HA 0.091 4.440 4.350 -0.002 0.000 0.301 277 T C 0.261 175.038 174.700 0.129 0.000 1.001 277 T CA -0.046 62.157 62.100 0.172 0.000 1.147 277 T CB -0.194 68.703 68.868 0.048 0.000 0.931 277 T HN 0.652 nan 8.240 nan 0.000 0.541 278 H N 2.304 121.285 119.070 -0.147 0.000 2.897 278 H HA 0.137 4.692 4.556 -0.002 0.000 0.347 278 H C 1.266 176.254 175.328 -0.567 0.000 1.068 278 H CA -0.019 55.610 56.048 -0.698 0.000 1.426 278 H CB 0.704 29.795 29.762 -1.118 0.000 1.410 278 H HN 0.772 nan 8.280 nan 0.000 0.597 279 A N 4.771 127.372 122.820 -0.364 0.000 2.076 279 A HA -0.121 4.198 4.320 -0.002 0.000 0.220 279 A C 2.441 179.429 177.584 -0.993 0.000 1.160 279 A CA 1.263 52.922 52.037 -0.630 0.000 0.653 279 A CB -0.452 18.139 19.000 -0.682 0.000 0.801 279 A HN 0.536 nan 8.150 nan 0.000 0.455 280 V N -0.630 118.888 119.914 -0.660 0.000 2.970 280 V HA -0.119 4.000 4.120 -0.002 0.000 0.260 280 V C 2.285 178.204 176.094 -0.292 0.000 1.100 280 V CA 1.634 63.534 62.300 -0.667 0.000 1.122 280 V CB -0.119 31.263 31.823 -0.734 0.000 0.721 280 V HN 0.360 nan 8.190 nan 0.000 0.483 281 V N 0.287 120.067 119.914 -0.224 0.000 2.379 281 V HA -0.165 3.954 4.120 -0.002 0.000 0.245 281 V C 2.559 178.621 176.094 -0.053 0.000 1.044 281 V CA 2.243 64.527 62.300 -0.027 0.000 1.036 281 V CB -0.666 31.137 31.823 -0.033 0.000 0.664 281 V HN 0.580 nan 8.190 nan 0.000 0.453 282 R N 0.045 120.452 120.500 -0.156 0.000 2.081 282 R HA -0.130 4.209 4.340 -0.002 0.000 0.235 282 R C 2.029 178.401 176.300 0.120 0.000 1.131 282 R CA 1.838 57.900 56.100 -0.064 0.000 0.960 282 R CB -0.636 29.552 30.300 -0.186 0.000 0.856 282 R HN 0.357 nan 8.270 nan 0.000 0.436 283 F N 1.428 121.347 119.950 -0.052 0.000 2.095 283 F HA -0.121 4.405 4.527 -0.002 0.000 0.298 283 F C 2.221 178.103 175.800 0.136 0.000 1.104 283 F CA 1.615 59.619 58.000 0.008 0.000 1.232 283 F CB -1.111 37.718 39.000 -0.284 0.000 0.987 283 F HN 0.166 nan 8.300 nan 0.000 0.475 284 K N 0.297 120.853 120.400 0.260 0.000 2.057 284 K HA -0.206 4.113 4.320 -0.002 0.000 0.207 284 K C 1.830 178.466 176.600 0.060 0.000 1.049 284 K CA 1.726 58.111 56.287 0.162 0.000 0.931 284 K CB -0.187 32.170 32.500 -0.238 0.000 0.714 284 K HN 0.102 nan 8.250 nan 0.000 0.440 285 N N 1.403 120.133 118.700 0.050 0.000 2.166 285 N HA -0.121 4.618 4.740 -0.002 0.000 0.186 285 N C 0.663 176.217 175.510 0.073 0.000 1.019 285 N CA 1.298 54.370 53.050 0.036 0.000 0.856 285 N CB -0.227 38.281 38.487 0.035 0.000 0.993 285 N HN 0.261 nan 8.380 nan 0.000 0.426 286 D N 0.673 121.157 120.400 0.141 0.000 2.328 286 D HA 0.034 4.673 4.640 -0.002 0.000 0.226 286 D C -0.106 176.263 176.300 0.114 0.000 1.066 286 D CA 0.130 54.212 54.000 0.136 0.000 0.861 286 D CB 0.088 41.014 40.800 0.209 0.000 0.912 286 D HN -0.082 nan 8.370 nan 0.000 0.521 287 K N -0.046 120.424 120.400 0.116 0.000 3.278 287 K HA -0.179 4.140 4.320 -0.002 0.000 0.270 287 K C -0.065 176.603 176.600 0.113 0.000 0.955 287 K CA 0.410 56.750 56.287 0.089 0.000 0.723 287 K CB -2.124 30.398 32.500 0.036 0.000 1.382 287 K HN 0.260 nan 8.250 nan 0.000 0.461 288 A N 0.813 123.762 122.820 0.214 0.000 2.271 288 A HA 0.327 4.646 4.320 -0.002 0.000 0.288 288 A C 0.467 178.150 177.584 0.166 0.000 1.094 288 A CA -0.367 51.790 52.037 0.200 0.000 0.828 288 A CB 0.392 19.526 19.000 0.224 0.000 1.091 288 A HN 0.484 nan 8.150 nan 0.000 0.493 289 N N 0.248 119.013 118.700 0.110 0.000 2.402 289 N HA 0.445 5.184 4.740 -0.002 0.000 0.252 289 N C -1.484 174.021 175.510 -0.009 0.000 1.118 289 N CA -0.096 52.995 53.050 0.068 0.000 0.945 289 N CB 0.207 38.745 38.487 0.084 0.000 1.147 289 N HN 0.592 nan 8.380 nan 0.000 0.495 290 Y N 0.763 121.003 120.300 -0.101 0.000 2.558 290 Y HA 0.452 5.000 4.550 -0.002 0.000 0.333 290 Y C -1.345 174.562 175.900 0.013 0.000 1.125 290 Y CA -1.285 56.644 58.100 -0.284 0.000 1.039 290 Y CB 0.394 38.804 38.460 -0.084 0.000 1.331 290 Y HN 0.262 nan 8.280 nan 0.000 0.456 291 S N 2.943 118.766 115.700 0.205 0.000 2.664 291 S HA 0.791 5.260 4.470 -0.002 0.000 0.304 291 S C -1.550 173.218 174.600 0.281 0.000 1.099 291 S CA -0.822 57.549 58.200 0.285 0.000 1.003 291 S CB 2.091 65.509 63.200 0.363 0.000 1.092 291 S HN 0.674 nan 8.310 nan 0.000 0.525 292 L N 2.638 123.958 121.223 0.163 0.000 2.298 292 L HA 0.555 4.894 4.340 -0.002 0.000 0.284 292 L C -0.408 176.499 176.870 0.060 0.000 1.013 292 L CA -0.249 54.590 54.840 -0.002 0.000 0.824 292 L CB 0.657 42.501 42.059 -0.360 0.000 1.221 292 L HN 0.764 nan 8.230 nan 0.000 0.418 293 N N 1.644 120.391 118.700 0.079 0.000 2.469 293 N HA 0.382 5.121 4.740 -0.002 0.000 0.286 293 N C 0.093 175.710 175.510 0.179 0.000 1.275 293 N CA -0.525 52.624 53.050 0.165 0.000 0.790 293 N CB 1.981 40.605 38.487 0.227 0.000 1.446 293 N HN 0.333 nan 8.380 nan 0.000 0.501 294 T N -0.398 114.313 114.554 0.262 0.000 3.031 294 T HA -0.025 4.324 4.350 -0.002 0.000 0.254 294 T C 0.383 175.344 174.700 0.435 0.000 1.060 294 T CA 0.620 62.907 62.100 0.313 0.000 1.135 294 T CB -0.096 68.949 68.868 0.296 0.000 0.896 294 T HN 0.680 nan 8.240 nan 0.000 0.472 295 D N 0.651 121.357 120.400 0.510 0.000 4.365 295 D HA -0.145 4.494 4.640 -0.002 0.000 0.198 295 D C -0.425 176.320 176.300 0.741 0.000 0.997 295 D CA 1.931 56.356 54.000 0.707 0.000 2.182 295 D CB -1.015 40.175 40.800 0.651 0.000 1.147 295 D HN 0.448 nan 8.370 nan 0.000 0.409 296 D N 0.069 120.915 120.400 0.744 0.000 2.621 296 D HA 0.180 4.819 4.640 -0.002 0.000 0.274 296 D C -1.932 174.568 176.300 0.332 0.000 1.215 296 D CA -0.772 53.507 54.000 0.465 0.000 0.810 296 D CB 1.897 42.871 40.800 0.290 0.000 1.248 296 D HN 0.228 nan 8.370 nan 0.000 0.517 297 P HA -0.176 nan 4.420 nan 0.000 0.218 297 P C 1.769 179.172 177.300 0.172 0.000 1.148 297 P CA 0.394 63.687 63.100 0.321 0.000 0.822 297 P CB 0.707 32.569 31.700 0.270 0.000 0.784 298 L N -0.160 121.101 121.223 0.064 0.000 1.994 298 L HA -0.100 4.239 4.340 -0.002 0.000 0.208 298 L C 2.490 179.312 176.870 -0.080 0.000 1.071 298 L CA 1.826 56.638 54.840 -0.046 0.000 0.745 298 L CB -1.288 40.668 42.059 -0.172 0.000 0.892 298 L HN -0.193 nan 8.230 nan 0.000 0.431 299 I N -1.353 119.104 120.570 -0.189 0.000 2.439 299 I HA -0.206 3.963 4.170 -0.002 0.000 0.251 299 I C 1.365 177.348 176.117 -0.222 0.000 1.139 299 I CA 0.835 61.974 61.300 -0.270 0.000 1.438 299 I CB -0.228 37.515 38.000 -0.428 0.000 1.085 299 I HN 0.163 nan 8.210 nan 0.000 0.427 300 F N 1.375 121.426 119.950 0.168 0.000 2.765 300 F HA 0.163 4.689 4.527 -0.002 0.000 0.302 300 F C 0.769 176.751 175.800 0.303 0.000 1.111 300 F CA -0.582 57.510 58.000 0.152 0.000 1.359 300 F CB -0.634 38.435 39.000 0.115 0.000 1.097 300 F HN -0.081 nan 8.300 nan 0.000 0.577 301 K N 1.468 122.057 120.400 0.316 0.000 3.451 301 K HA -0.187 4.132 4.320 -0.002 0.000 0.273 301 K C 0.053 176.847 176.600 0.323 0.000 0.944 301 K CA 0.724 57.165 56.287 0.258 0.000 0.734 301 K CB -2.242 30.392 32.500 0.224 0.000 1.437 301 K HN 0.455 nan 8.250 nan 0.000 0.454 302 S N -1.746 114.145 115.700 0.320 0.000 2.720 302 S HA 0.713 5.182 4.470 -0.002 0.000 0.287 302 S C -0.407 174.296 174.600 0.171 0.000 1.168 302 S CA -0.255 58.100 58.200 0.258 0.000 0.832 302 S CB 2.910 66.354 63.200 0.406 0.000 1.166 302 S HN 0.302 nan 8.310 nan 0.000 0.493 303 T N -0.759 113.860 114.554 0.108 0.000 2.838 303 T HA 0.495 4.844 4.350 -0.002 0.000 0.292 303 T C 0.430 175.183 174.700 0.088 0.000 1.113 303 T CA -0.570 61.574 62.100 0.074 0.000 1.008 303 T CB 1.153 70.032 68.868 0.019 0.000 1.259 303 T HN 0.582 nan 8.240 nan 0.000 0.520 304 L N 1.771 123.044 121.223 0.083 0.000 2.191 304 L HA 0.108 4.447 4.340 -0.002 0.000 0.212 304 L C 1.957 178.944 176.870 0.194 0.000 1.103 304 L CA 2.202 57.131 54.840 0.148 0.000 0.769 304 L CB -0.819 41.309 42.059 0.116 0.000 0.908 304 L HN 0.836 nan 8.230 nan 0.000 0.438 305 D N -1.773 118.668 120.400 0.067 0.000 2.219 305 D HA -0.154 4.485 4.640 -0.002 0.000 0.205 305 D C 1.896 178.207 176.300 0.020 0.000 0.970 305 D CA 1.306 55.331 54.000 0.041 0.000 0.851 305 D CB 0.193 40.975 40.800 -0.030 0.000 0.943 305 D HN 0.335 nan 8.370 nan 0.000 0.488 306 T N 0.038 114.569 114.554 -0.038 0.000 2.684 306 T HA -0.161 4.188 4.350 -0.002 0.000 0.267 306 T C 1.163 175.734 174.700 -0.215 0.000 1.036 306 T CA 1.825 63.811 62.100 -0.191 0.000 1.148 306 T CB -0.428 68.282 68.868 -0.263 0.000 0.863 306 T HN 0.264 nan 8.240 nan 0.000 0.436 307 D N -0.222 120.115 120.400 -0.106 0.000 2.178 307 D HA -0.025 4.614 4.640 -0.002 0.000 0.202 307 D C 1.614 177.750 176.300 -0.273 0.000 0.974 307 D CA 0.761 54.656 54.000 -0.176 0.000 0.841 307 D CB -0.233 40.488 40.800 -0.132 0.000 0.953 307 D HN 0.430 nan 8.370 nan 0.000 0.478 308 Y N 1.119 121.297 120.300 -0.204 0.000 2.220 308 Y HA -0.103 4.446 4.550 -0.002 0.000 0.291 308 Y C 2.440 178.271 175.900 -0.117 0.000 1.129 308 Y CA 0.778 58.716 58.100 -0.270 0.000 1.161 308 Y CB -0.064 38.157 38.460 -0.398 0.000 0.997 308 Y HN -0.079 nan 8.280 nan 0.000 0.522 309 Q N -0.324 119.490 119.800 0.023 0.000 2.119 309 Q HA -0.220 4.119 4.340 -0.002 0.000 0.201 309 Q C 2.407 178.361 176.000 -0.077 0.000 0.972 309 Q CA 1.490 57.290 55.803 -0.004 0.000 0.847 309 Q CB -0.511 28.191 28.738 -0.061 0.000 0.903 309 Q HN 0.590 nan 8.270 nan 0.000 0.433 310 M N 0.825 120.320 119.600 -0.175 0.000 2.067 310 M HA -0.194 4.285 4.480 -0.002 0.000 0.260 310 M C 2.157 178.315 176.300 -0.237 0.000 1.069 310 M CA 2.271 57.438 55.300 -0.223 0.000 1.117 310 M CB -0.233 32.203 32.600 -0.275 0.000 1.334 310 M HN 0.300 nan 8.290 nan 0.000 0.407 311 T N -1.238 113.116 114.554 -0.334 0.000 2.777 311 T HA -0.173 4.176 4.350 -0.002 0.000 0.266 311 T C 1.796 176.383 174.700 -0.189 0.000 1.040 311 T CA 1.578 63.347 62.100 -0.551 0.000 1.141 311 T CB -0.508 67.762 68.868 -0.998 0.000 0.868 311 T HN 0.471 nan 8.240 nan 0.000 0.444 312 K N 1.104 121.553 120.400 0.082 0.000 1.963 312 K HA -0.167 4.152 4.320 -0.002 0.000 0.216 312 K C 2.464 179.100 176.600 0.059 0.000 1.045 312 K CA 1.438 57.830 56.287 0.175 0.000 0.954 312 K CB -0.194 32.485 32.500 0.298 0.000 0.732 312 K HN 0.064 nan 8.250 nan 0.000 0.442 313 K N 1.019 121.434 120.400 0.024 0.000 2.001 313 K HA -0.156 4.163 4.320 -0.002 0.000 0.214 313 K C 1.753 178.344 176.600 -0.015 0.000 1.050 313 K CA 2.340 58.625 56.287 -0.003 0.000 0.934 313 K CB -0.295 32.188 32.500 -0.028 0.000 0.718 313 K HN 0.367 nan 8.250 nan 0.000 0.443 314 D N -1.372 119.001 120.400 -0.045 0.000 2.271 314 D HA 0.025 4.664 4.640 -0.002 0.000 0.206 314 D C 1.162 177.444 176.300 -0.031 0.000 0.967 314 D CA 0.835 54.812 54.000 -0.037 0.000 0.867 314 D CB 0.196 40.970 40.800 -0.044 0.000 0.960 314 D HN 0.204 nan 8.370 nan 0.000 0.509 315 M N -0.769 118.798 119.600 -0.056 0.000 2.346 315 M HA 0.267 4.745 4.480 -0.002 0.000 0.280 315 M C 0.633 177.055 176.300 0.203 0.000 1.075 315 M CA -0.004 55.304 55.300 0.013 0.000 0.989 315 M CB 1.530 34.035 32.600 -0.160 0.000 1.447 315 M HN 0.016 nan 8.290 nan 0.000 0.511 316 G N 1.053 109.939 108.800 0.144 0.000 2.221 316 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.265 316 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.265 316 G C -0.353 174.639 174.900 0.154 0.000 1.041 316 G CA -0.304 44.867 45.100 0.118 0.000 0.807 316 G HN 0.320 nan 8.290 nan 0.000 0.502 317 F N 1.559 121.412 119.950 -0.162 0.000 2.412 317 F HA 0.580 5.107 4.527 -0.001 0.000 0.348 317 F C 1.406 176.844 175.800 -0.604 0.000 1.102 317 F CA -0.257 57.543 58.000 -0.332 0.000 1.196 317 F CB 1.233 40.099 39.000 -0.223 0.000 1.144 317 F HN 0.247 nan 8.300 nan 0.000 0.541 318 T N -1.363 112.842 114.554 -0.582 0.000 2.937 318 T HA 0.277 4.626 4.350 -0.002 0.000 0.283 318 T C 0.961 175.190 174.700 -0.784 0.000 1.012 318 T CA -0.740 61.036 62.100 -0.540 0.000 0.997 318 T CB 1.425 70.108 68.868 -0.309 0.000 1.136 318 T HN 0.695 nan 8.240 nan 0.000 0.551 319 E N -0.075 119.904 120.200 -0.369 0.000 2.204 319 E HA -0.197 4.152 4.350 -0.002 0.000 0.195 319 E C 1.820 178.313 176.600 -0.179 0.000 0.990 319 E CA 1.128 57.454 56.400 -0.122 0.000 0.821 319 E CB 0.022 29.789 29.700 0.112 0.000 0.750 319 E HN 0.811 nan 8.360 nan 0.000 0.477 320 E N 0.063 120.140 120.200 -0.204 0.000 2.072 320 E HA -0.228 4.121 4.350 -0.002 0.000 0.191 320 E C 1.887 178.365 176.600 -0.203 0.000 0.985 320 E CA 1.207 57.506 56.400 -0.168 0.000 0.801 320 E CB 0.081 29.700 29.700 -0.135 0.000 0.750 320 E HN 0.111 nan 8.360 nan 0.000 0.452 321 E N -0.124 119.903 120.200 -0.288 0.000 2.107 321 E HA -0.147 4.202 4.350 -0.002 0.000 0.191 321 E C 1.598 178.123 176.600 -0.126 0.000 0.982 321 E CA 0.990 57.233 56.400 -0.263 0.000 0.809 321 E CB -0.262 29.172 29.700 -0.444 0.000 0.756 321 E HN 0.199 nan 8.360 nan 0.000 0.459 322 F N 1.231 120.998 119.950 -0.305 0.000 2.095 322 F HA -0.101 4.425 4.527 -0.001 0.000 0.298 322 F C 2.145 177.575 175.800 -0.616 0.000 1.104 322 F CA 1.280 58.943 58.000 -0.562 0.000 1.232 322 F CB -0.839 37.432 39.000 -1.216 0.000 0.987 322 F HN 0.075 nan 8.300 nan 0.000 0.475 323 K N -0.291 119.897 120.400 -0.353 0.000 2.057 323 K HA -0.174 4.145 4.320 -0.002 0.000 0.207 323 K C 2.319 178.904 176.600 -0.025 0.000 1.049 323 K CA 1.209 57.343 56.287 -0.255 0.000 0.931 323 K CB -0.193 32.091 32.500 -0.359 0.000 0.714 323 K HN 0.081 nan 8.250 nan 0.000 0.440 324 R N 1.556 122.009 120.500 -0.078 0.000 2.073 324 R HA -0.107 4.232 4.340 -0.002 0.000 0.234 324 R C 2.403 178.658 176.300 -0.076 0.000 1.134 324 R CA 1.334 57.398 56.100 -0.061 0.000 0.952 324 R CB -0.296 29.948 30.300 -0.094 0.000 0.850 324 R HN 0.248 nan 8.270 nan 0.000 0.433 325 L N -0.156 120.989 121.223 -0.130 0.000 2.083 325 L HA -0.117 4.222 4.340 -0.002 0.000 0.209 325 L C 1.254 178.102 176.870 -0.038 0.000 1.083 325 L CA 1.881 56.591 54.840 -0.218 0.000 0.752 325 L CB -1.246 40.585 42.059 -0.380 0.000 0.899 325 L HN 0.194 nan 8.230 nan 0.000 0.433 326 N N 0.974 119.715 118.700 0.068 0.000 2.270 326 N HA -0.057 4.682 4.740 -0.002 0.000 0.181 326 N C 2.052 177.629 175.510 0.111 0.000 1.016 326 N CA 1.492 54.638 53.050 0.159 0.000 0.870 326 N CB -0.023 38.654 38.487 0.317 0.000 0.979 326 N HN 0.459 nan 8.380 nan 0.000 0.431 327 I N 1.480 122.105 120.570 0.092 0.000 2.315 327 I HA -0.212 3.957 4.170 -0.002 0.000 0.248 327 I C 1.631 177.758 176.117 0.017 0.000 1.117 327 I CA 0.777 62.094 61.300 0.029 0.000 1.404 327 I CB -0.098 37.898 38.000 -0.007 0.000 1.071 327 I HN 0.065 nan 8.210 nan 0.000 0.419 328 N N 0.955 119.660 118.700 0.008 0.000 2.270 328 N HA -0.079 4.660 4.740 -0.002 0.000 0.181 328 N C 1.896 177.381 175.510 -0.041 0.000 1.016 328 N CA 1.398 54.448 53.050 0.001 0.000 0.870 328 N CB -0.291 38.202 38.487 0.011 0.000 0.979 328 N HN 0.324 nan 8.380 nan 0.000 0.431 329 A N 1.021 123.840 122.820 -0.001 0.000 1.933 329 A HA 0.034 4.353 4.320 -0.002 0.000 0.218 329 A C 2.359 179.863 177.584 -0.132 0.000 1.175 329 A CA 1.789 53.780 52.037 -0.076 0.000 0.628 329 A CB -0.683 18.364 19.000 0.079 0.000 0.814 329 A HN 0.302 nan 8.150 nan 0.000 0.444 330 A N 0.043 122.831 122.820 -0.055 0.000 1.873 330 A HA -0.148 4.171 4.320 -0.002 0.000 0.215 330 A C 2.106 179.615 177.584 -0.125 0.000 1.186 330 A CA 1.713 53.706 52.037 -0.074 0.000 0.616 330 A CB -0.419 18.555 19.000 -0.043 0.000 0.823 330 A HN 0.534 nan 8.150 nan 0.000 0.442 331 K N 0.157 120.496 120.400 -0.101 0.000 2.097 331 K HA -0.040 4.279 4.320 -0.002 0.000 0.205 331 K C 1.778 178.276 176.600 -0.170 0.000 1.050 331 K CA 1.479 57.707 56.287 -0.098 0.000 0.938 331 K CB -0.151 32.320 32.500 -0.049 0.000 0.718 331 K HN 0.407 nan 8.250 nan 0.000 0.442 332 S N 1.221 116.752 115.700 -0.282 0.000 2.603 332 S HA -0.013 4.456 4.470 -0.002 0.000 0.220 332 S C 0.743 174.988 174.600 -0.590 0.000 0.967 332 S CA -0.112 57.818 58.200 -0.451 0.000 0.920 332 S CB -0.043 62.695 63.200 -0.770 0.000 0.773 332 S HN 0.346 nan 8.310 nan 0.000 0.529 333 S N 1.015 116.456 115.700 -0.433 0.000 2.589 333 S HA 0.263 4.732 4.470 -0.002 0.000 0.265 333 S C 0.036 174.368 174.600 -0.445 0.000 1.342 333 S CA -0.344 57.614 58.200 -0.405 0.000 1.005 333 S CB -0.019 63.078 63.200 -0.173 0.000 0.909 333 S HN 0.183 nan 8.310 nan 0.000 0.555 334 F N 0.297 120.148 119.950 -0.165 0.000 2.713 334 F HA 0.429 4.955 4.527 -0.002 0.000 0.294 334 F C 0.255 175.986 175.800 -0.115 0.000 1.152 334 F CA -1.014 56.754 58.000 -0.386 0.000 1.385 334 F CB -0.674 38.067 39.000 -0.432 0.000 0.981 334 F HN 0.299 nan 8.300 nan 0.000 0.514 335 L N 1.535 122.771 121.223 0.021 0.000 2.436 335 L HA 0.348 4.687 4.340 -0.002 0.000 0.265 335 L C -1.993 174.901 176.870 0.040 0.000 1.168 335 L CA -2.416 52.418 54.840 -0.010 0.000 0.815 335 L CB 0.096 42.021 42.059 -0.225 0.000 1.109 335 L HN -0.099 nan 8.230 nan 0.000 0.462 336 P HA 0.097 nan 4.420 nan 0.000 0.274 336 P C 0.537 177.847 177.300 0.017 0.000 1.237 336 P CA -0.393 62.745 63.100 0.063 0.000 0.793 336 P CB 0.572 32.303 31.700 0.051 0.000 0.977 337 E N 1.306 121.519 120.200 0.022 0.000 2.095 337 E HA -0.316 4.033 4.350 -0.002 0.000 0.212 337 E C 1.600 178.191 176.600 -0.016 0.000 1.044 337 E CA 2.014 58.415 56.400 0.001 0.000 0.857 337 E CB -0.321 29.384 29.700 0.007 0.000 0.764 337 E HN 0.485 nan 8.360 nan 0.000 0.462 338 E N 0.813 121.007 120.200 -0.010 0.000 2.038 338 E HA -0.194 4.155 4.350 -0.002 0.000 0.195 338 E C 1.899 178.481 176.600 -0.031 0.000 1.000 338 E CA 2.014 58.404 56.400 -0.017 0.000 0.803 338 E CB -0.200 29.495 29.700 -0.009 0.000 0.750 338 E HN 0.353 nan 8.360 nan 0.000 0.448 339 E N 0.143 120.321 120.200 -0.036 0.000 2.153 339 E HA -0.195 4.154 4.350 -0.002 0.000 0.194 339 E C 2.098 178.633 176.600 -0.109 0.000 0.988 339 E CA 1.010 57.371 56.400 -0.065 0.000 0.811 339 E CB -0.160 29.501 29.700 -0.064 0.000 0.746 339 E HN 0.199 nan 8.360 nan 0.000 0.466 340 K N 1.760 122.098 120.400 -0.103 0.000 2.026 340 K HA -0.170 4.149 4.320 -0.002 0.000 0.208 340 K C 1.975 178.523 176.600 -0.086 0.000 1.048 340 K CA 1.305 57.517 56.287 -0.125 0.000 0.929 340 K CB 0.108 32.551 32.500 -0.094 0.000 0.713 340 K HN -0.082 nan 8.250 nan 0.000 0.439 341 K N 0.604 120.970 120.400 -0.056 0.000 2.063 341 K HA -0.169 4.150 4.320 -0.002 0.000 0.208 341 K C 2.014 178.591 176.600 -0.038 0.000 1.048 341 K CA 1.910 58.173 56.287 -0.040 0.000 0.928 341 K CB -0.049 32.431 32.500 -0.033 0.000 0.713 341 K HN 0.301 nan 8.250 nan 0.000 0.442 342 E N 0.956 121.128 120.200 -0.045 0.000 2.153 342 E HA -0.173 4.176 4.350 -0.002 0.000 0.194 342 E C 2.051 178.624 176.600 -0.046 0.000 0.988 342 E CA 0.650 57.027 56.400 -0.039 0.000 0.811 342 E CB -0.044 29.634 29.700 -0.036 0.000 0.746 342 E HN 0.255 nan 8.360 nan 0.000 0.466 343 L N 0.755 121.933 121.223 -0.076 0.000 2.005 343 L HA -0.190 4.149 4.340 -0.002 0.000 0.207 343 L C 2.320 179.159 176.870 -0.052 0.000 1.072 343 L CA 1.200 55.988 54.840 -0.086 0.000 0.744 343 L CB -0.171 41.789 42.059 -0.164 0.000 0.895 343 L HN 0.211 nan 8.230 nan 0.000 0.433 344 L N -0.087 121.122 121.223 -0.022 0.000 2.079 344 L HA -0.289 4.050 4.340 -0.002 0.000 0.210 344 L C 2.554 179.502 176.870 0.129 0.000 1.081 344 L CA 1.568 56.450 54.840 0.070 0.000 0.752 344 L CB -0.496 41.620 42.059 0.096 0.000 0.896 344 L HN 0.390 nan 8.230 nan 0.000 0.433 345 E N 0.031 120.259 120.200 0.046 0.000 2.038 345 E HA -0.279 4.070 4.350 -0.002 0.000 0.195 345 E C 2.445 179.064 176.600 0.032 0.000 1.000 345 E CA 1.189 57.611 56.400 0.037 0.000 0.803 345 E CB -0.013 29.685 29.700 -0.002 0.000 0.750 345 E HN 0.238 nan 8.360 nan 0.000 0.448 346 R N 0.380 120.871 120.500 -0.015 0.000 2.083 346 R HA -0.156 4.183 4.340 -0.002 0.000 0.237 346 R C 2.558 178.780 176.300 -0.129 0.000 1.137 346 R CA 1.329 57.400 56.100 -0.049 0.000 0.951 346 R CB -0.439 29.832 30.300 -0.048 0.000 0.851 346 R HN 0.286 nan 8.270 nan 0.000 0.434 347 L N -0.660 120.431 121.223 -0.220 0.000 2.012 347 L HA -0.229 4.110 4.340 -0.002 0.000 0.210 347 L C 2.398 178.894 176.870 -0.625 0.000 1.073 347 L CA 1.550 56.029 54.840 -0.601 0.000 0.748 347 L CB -0.678 40.977 42.059 -0.674 0.000 0.891 347 L HN 0.215 nan 8.230 nan 0.000 0.431 348 Y N -0.250 119.898 120.300 -0.255 0.000 2.181 348 Y HA -0.226 4.323 4.550 -0.001 0.000 0.288 348 Y C 2.894 178.779 175.900 -0.025 0.000 1.146 348 Y CA 1.388 59.441 58.100 -0.078 0.000 1.164 348 Y CB -0.285 38.157 38.460 -0.030 0.000 0.982 348 Y HN 0.043 nan 8.280 nan 0.000 0.515 349 R N 0.674 121.230 120.500 0.094 0.000 2.080 349 R HA -0.200 4.139 4.340 -0.002 0.000 0.236 349 R C 1.825 178.158 176.300 0.055 0.000 1.137 349 R CA 2.161 58.299 56.100 0.063 0.000 0.943 349 R CB -0.188 30.127 30.300 0.026 0.000 0.846 349 R HN 0.429 nan 8.270 nan 0.000 0.431 350 E N -0.863 119.342 120.200 0.008 0.000 2.285 350 E HA -0.152 4.197 4.350 -0.002 0.000 0.194 350 E C 1.265 177.996 176.600 0.219 0.000 0.997 350 E CA 0.483 56.917 56.400 0.056 0.000 0.845 350 E CB 0.089 29.790 29.700 0.002 0.000 0.782 350 E HN 0.438 nan 8.360 nan 0.000 0.491 351 Y N 1.371 121.674 120.300 0.005 0.000 2.529 351 Y HA 0.052 4.601 4.550 -0.002 0.000 0.290 351 Y C 1.334 177.251 175.900 0.029 0.000 1.177 351 Y CA 0.183 58.287 58.100 0.006 0.000 1.305 351 Y CB -0.242 38.190 38.460 -0.046 0.000 1.047 351 Y HN -0.036 nan 8.280 nan 0.000 0.522 352 Q N 0.000 119.914 119.800 0.191 0.000 2.315 352 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 352 Q CA 0.000 55.881 55.803 0.129 0.000 1.022 352 Q CB 0.000 28.802 28.738 0.107 0.000 1.108 352 Q HN 0.000 nan 8.270 nan 0.000 0.481