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 1uio_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 ERVGAGYHTI 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 0.000 174.699 174.700 -0.002 0.000 1.109 4 T CA 0.000 62.095 62.100 -0.009 0.000 1.349 4 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 5 P HA 0.338 nan 4.420 nan 0.000 0.265 5 P C 0.973 178.297 177.300 0.039 0.000 1.187 5 P CA -0.018 63.072 63.100 -0.017 0.000 0.766 5 P CB 0.576 32.237 31.700 -0.065 0.000 0.820 6 A N 2.359 125.228 122.820 0.081 0.000 1.969 6 A HA -0.032 4.287 4.320 -0.002 0.000 0.218 6 A C 0.605 178.413 177.584 0.375 0.000 1.169 6 A CA 1.131 53.307 52.037 0.231 0.000 0.635 6 A CB -0.554 18.614 19.000 0.279 0.000 0.810 6 A HN 0.519 nan 8.150 nan 0.000 0.445 7 F N 0.046 119.949 119.950 -0.079 0.000 3.094 7 F HA 0.391 4.916 4.527 -0.002 0.000 0.385 7 F C -0.663 175.017 175.800 -0.200 0.000 1.231 7 F CA -1.680 56.249 58.000 -0.118 0.000 1.207 7 F CB 0.647 39.386 39.000 -0.435 0.000 1.703 7 F HN 0.024 nan 8.300 nan 0.000 0.610 8 N N 5.074 123.553 118.700 -0.370 0.000 3.124 8 N HA 0.222 4.961 4.740 -0.002 0.000 0.284 8 N C -1.021 174.181 175.510 -0.513 0.000 1.209 8 N CA 0.240 53.075 53.050 -0.359 0.000 1.149 8 N CB -0.046 38.329 38.487 -0.187 0.000 1.434 8 N HN 0.360 nan 8.380 nan 0.000 0.529 9 K N 0.654 120.595 120.400 -0.765 0.000 2.555 9 K HA 0.463 4.782 4.320 -0.002 0.000 0.279 9 K C -2.854 173.577 176.600 -0.282 0.000 0.986 9 K CA -1.821 54.105 56.287 -0.601 0.000 0.880 9 K CB 0.906 32.770 32.500 -1.059 0.000 1.474 9 K HN 0.027 nan 8.250 nan 0.000 0.433 10 P HA 0.047 nan 4.420 nan 0.000 0.266 10 P C -0.857 176.553 177.300 0.184 0.000 1.193 10 P CA 0.382 63.519 63.100 0.061 0.000 0.770 10 P CB 0.452 32.175 31.700 0.038 0.000 0.836 11 K N 0.624 121.098 120.400 0.124 0.000 2.480 11 K HA 0.685 5.003 4.320 -0.002 0.000 0.258 11 K C -1.398 175.298 176.600 0.161 0.000 0.990 11 K CA -1.027 55.371 56.287 0.186 0.000 0.857 11 K CB 2.101 34.660 32.500 0.098 0.000 1.384 11 K HN 0.014 nan 8.250 nan 0.000 0.446 12 V N 1.355 121.387 119.914 0.196 0.000 2.531 12 V HA 0.286 4.404 4.120 -0.002 0.000 0.301 12 V C -0.972 175.230 176.094 0.180 0.000 1.034 12 V CA -0.624 61.789 62.300 0.189 0.000 0.865 12 V CB 1.572 33.514 31.823 0.198 0.000 0.995 12 V HN 0.748 nan 8.190 nan 0.000 0.424 13 E N 3.588 123.865 120.200 0.129 0.000 2.165 13 E HA 0.464 4.813 4.350 -0.002 0.000 0.266 13 E C -0.536 176.118 176.600 0.090 0.000 0.889 13 E CA -0.617 55.868 56.400 0.142 0.000 0.756 13 E CB 1.627 31.418 29.700 0.150 0.000 1.131 13 E HN 0.489 nan 8.360 nan 0.000 0.411 14 L N 3.096 124.403 121.223 0.140 0.000 2.638 14 L HA 0.232 4.571 4.340 -0.002 0.000 0.232 14 L C -0.012 176.951 176.870 0.154 0.000 1.099 14 L CA 0.409 55.312 54.840 0.105 0.000 0.883 14 L CB -0.083 42.044 42.059 0.114 0.000 1.136 14 L HN 0.602 nan 8.230 nan 0.000 0.492 15 H N -0.549 118.578 119.070 0.094 0.000 2.716 15 H HA 0.625 5.179 4.556 -0.002 0.000 0.260 15 H C -1.489 173.924 175.328 0.141 0.000 1.280 15 H CA -0.258 55.835 56.048 0.075 0.000 1.506 15 H CB 1.150 30.960 29.762 0.080 0.000 1.514 15 H HN -0.193 nan 8.280 nan 0.000 0.502 16 V N 5.277 125.278 119.914 0.144 0.000 2.851 16 V HA 0.280 4.399 4.120 -0.002 0.000 0.307 16 V C -1.377 174.778 176.094 0.102 0.000 1.129 16 V CA -0.590 61.876 62.300 0.277 0.000 0.932 16 V CB 1.902 33.976 31.823 0.418 0.000 1.024 16 V HN 0.784 nan 8.190 nan 0.000 0.426 17 H N 6.502 125.741 119.070 0.281 0.000 2.604 17 H HA 0.246 4.800 4.556 -0.002 0.000 0.306 17 H C 0.710 176.149 175.328 0.184 0.000 1.075 17 H CA -0.054 56.139 56.048 0.242 0.000 1.357 17 H CB 2.177 32.159 29.762 0.367 0.000 1.426 17 H HN 0.710 nan 8.280 nan 0.000 0.470 18 L N 3.958 125.263 121.223 0.137 0.000 2.042 18 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 18 L C 1.738 178.705 176.870 0.163 0.000 1.076 18 L CA 1.942 56.754 54.840 -0.048 0.000 0.749 18 L CB -0.372 41.570 42.059 -0.194 0.000 0.893 18 L HN 0.660 nan 8.230 nan 0.000 0.432 19 D N -1.527 119.049 120.400 0.293 0.000 2.378 19 D HA -0.010 4.629 4.640 -0.002 0.000 0.227 19 D C 1.692 178.321 176.300 0.549 0.000 1.012 19 D CA 0.926 55.163 54.000 0.395 0.000 0.905 19 D CB -0.620 40.417 40.800 0.396 0.000 0.895 19 D HN 0.418 nan 8.370 nan 0.000 0.532 20 G N -0.850 108.240 108.800 0.483 0.000 3.453 20 G HA2 0.439 4.397 3.960 -0.002 0.000 0.263 20 G HA3 0.439 4.397 3.960 -0.002 0.000 0.263 20 G C 0.384 175.426 174.900 0.237 0.000 1.060 20 G CA -0.009 45.307 45.100 0.360 0.000 0.793 20 G HN 0.406 nan 8.290 nan 0.000 0.532 21 A N 0.879 123.851 122.820 0.253 0.000 3.365 21 A HA 0.673 4.992 4.320 -0.002 0.000 0.258 21 A C -0.379 177.326 177.584 0.203 0.000 0.964 21 A CA -0.347 51.849 52.037 0.264 0.000 0.988 21 A CB -0.042 19.260 19.000 0.502 0.000 1.193 21 A HN 0.182 nan 8.150 nan 0.000 0.508 22 I N 0.022 120.625 120.570 0.055 0.000 2.648 22 I HA 0.328 4.497 4.170 -0.002 0.000 0.304 22 I C 0.104 176.196 176.117 -0.043 0.000 1.009 22 I CA -0.917 60.391 61.300 0.012 0.000 1.114 22 I CB 2.161 40.128 38.000 -0.054 0.000 1.293 22 I HN 0.235 nan 8.210 nan 0.000 0.449 23 K N 5.037 125.432 120.400 -0.008 0.000 2.339 23 K HA 0.190 4.508 4.320 -0.002 0.000 0.286 23 K C -1.815 174.759 176.600 -0.044 0.000 1.050 23 K CA -1.266 55.008 56.287 -0.022 0.000 0.956 23 K CB 1.035 33.535 32.500 0.001 0.000 0.990 23 K HN 0.229 nan 8.250 nan 0.000 0.475 24 P HA -0.178 nan 4.420 nan 0.000 0.218 24 P C 0.191 177.478 177.300 -0.022 0.000 1.148 24 P CA 1.189 64.249 63.100 -0.066 0.000 0.822 24 P CB 0.336 32.001 31.700 -0.059 0.000 0.784 25 E N -1.525 118.669 120.200 -0.011 0.000 2.204 25 E HA -0.099 4.250 4.350 -0.002 0.000 0.194 25 E C 1.800 178.420 176.600 0.033 0.000 0.989 25 E CA 1.382 57.785 56.400 0.005 0.000 0.824 25 E CB -1.158 28.536 29.700 -0.010 0.000 0.756 25 E HN 0.240 nan 8.360 nan 0.000 0.477 26 T N 0.144 114.726 114.554 0.047 0.000 2.978 26 T HA 0.096 4.445 4.350 -0.002 0.000 0.262 26 T C 1.857 176.701 174.700 0.241 0.000 1.063 26 T CA 0.367 62.538 62.100 0.118 0.000 1.140 26 T CB -0.045 68.911 68.868 0.147 0.000 0.886 26 T HN 0.060 nan 8.240 nan 0.000 0.470 27 I N 0.673 121.328 120.570 0.142 0.000 2.163 27 I HA -0.125 4.043 4.170 -0.002 0.000 0.240 27 I C 2.282 178.481 176.117 0.136 0.000 1.081 27 I CA 0.957 62.343 61.300 0.145 0.000 1.353 27 I CB -0.326 37.682 38.000 0.013 0.000 1.054 27 I HN 0.137 nan 8.210 nan 0.000 0.407 28 L N 0.085 121.351 121.223 0.072 0.000 2.013 28 L HA -0.307 4.031 4.340 -0.002 0.000 0.212 28 L C 2.548 179.435 176.870 0.027 0.000 1.073 28 L CA 1.973 56.836 54.840 0.039 0.000 0.753 28 L CB -0.802 41.269 42.059 0.020 0.000 0.890 28 L HN 0.246 nan 8.230 nan 0.000 0.432 29 Y N -1.147 119.092 120.300 -0.102 0.000 2.128 29 Y HA -0.329 4.219 4.550 -0.004 0.000 0.284 29 Y C 2.081 177.809 175.900 -0.286 0.000 1.154 29 Y CA 1.979 59.935 58.100 -0.241 0.000 1.149 29 Y CB -0.365 37.856 38.460 -0.397 0.000 0.976 29 Y HN 0.172 nan 8.280 nan 0.000 0.505 30 F N -0.228 119.775 119.950 0.089 0.000 2.367 30 F HA 0.097 4.624 4.527 0.000 0.000 0.298 30 F C 2.501 178.265 175.800 -0.060 0.000 1.094 30 F CA 1.022 59.018 58.000 -0.006 0.000 1.409 30 F CB -0.999 38.062 39.000 0.102 0.000 1.064 30 F HN 0.110 nan 8.300 nan 0.000 0.528 31 G N 0.202 109.063 108.800 0.101 0.000 2.414 31 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.215 31 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.215 31 G C 1.783 176.675 174.900 -0.013 0.000 1.188 31 G CA 0.594 45.725 45.100 0.050 0.000 0.783 31 G HN 0.223 nan 8.290 nan 0.000 0.537 32 K N 0.251 120.607 120.400 -0.073 0.000 1.978 32 K HA -0.069 4.250 4.320 -0.002 0.000 0.214 32 K C 2.496 179.007 176.600 -0.148 0.000 1.049 32 K CA 1.164 57.384 56.287 -0.112 0.000 0.939 32 K CB -0.263 32.149 32.500 -0.148 0.000 0.721 32 K HN 0.069 nan 8.250 nan 0.000 0.441 33 K N 1.305 121.538 120.400 -0.278 0.000 2.089 33 K HA -0.196 4.123 4.320 -0.002 0.000 0.210 33 K C 1.949 178.498 176.600 -0.085 0.000 1.048 33 K CA 1.660 57.782 56.287 -0.275 0.000 0.926 33 K CB 0.017 32.204 32.500 -0.523 0.000 0.714 33 K HN 0.146 nan 8.250 nan 0.000 0.448 34 R N -1.477 119.018 120.500 -0.009 0.000 2.290 34 R HA 0.075 4.414 4.340 -0.002 0.000 0.197 34 R C 0.829 177.136 176.300 0.012 0.000 0.913 34 R CA 0.531 56.649 56.100 0.030 0.000 1.040 34 R CB 0.423 30.767 30.300 0.073 0.000 0.992 34 R HN 0.362 nan 8.270 nan 0.000 0.500 35 G N 2.121 110.918 108.800 -0.006 0.000 2.289 35 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.280 35 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.280 35 G C -0.097 174.810 174.900 0.012 0.000 1.089 35 G CA -0.100 44.998 45.100 -0.003 0.000 0.939 35 G HN 0.212 nan 8.290 nan 0.000 0.499 36 I N 0.200 120.782 120.570 0.020 0.000 2.530 36 I HA 0.651 4.819 4.170 -0.002 0.000 0.297 36 I C 0.774 176.908 176.117 0.028 0.000 1.011 36 I CA -0.919 60.398 61.300 0.029 0.000 1.107 36 I CB 1.995 40.017 38.000 0.036 0.000 1.285 36 I HN 0.328 nan 8.210 nan 0.000 0.436 37 A N 6.398 129.238 122.820 0.032 0.000 2.340 37 A HA 0.699 5.018 4.320 -0.002 0.000 0.268 37 A C -0.717 176.894 177.584 0.045 0.000 1.100 37 A CA -0.236 51.821 52.037 0.032 0.000 0.803 37 A CB 0.589 19.609 19.000 0.033 0.000 1.043 37 A HN 0.490 nan 8.150 nan 0.000 0.488 38 L N 2.068 123.311 121.223 0.034 0.000 2.323 38 L HA 0.522 4.861 4.340 -0.002 0.000 0.265 38 L C -1.446 175.427 176.870 0.005 0.000 1.012 38 L CA -1.625 53.238 54.840 0.038 0.000 0.820 38 L CB 1.423 43.496 42.059 0.023 0.000 1.334 38 L HN 0.579 nan 8.230 nan 0.000 0.427 39 P HA 0.104 nan 4.420 nan 0.000 0.244 39 P C -0.330 176.900 177.300 -0.115 0.000 1.211 39 P CA 0.460 63.488 63.100 -0.120 0.000 0.760 39 P CB 0.695 32.151 31.700 -0.407 0.000 0.961 40 A N -0.317 122.456 122.820 -0.078 0.000 2.586 40 A HA 0.432 4.750 4.320 -0.002 0.000 0.291 40 A C -1.046 176.515 177.584 -0.039 0.000 1.062 40 A CA -0.606 51.394 52.037 -0.062 0.000 0.666 40 A CB 0.364 19.315 19.000 -0.081 0.000 1.281 40 A HN -0.087 nan 8.150 nan 0.000 0.421 41 D N 0.682 121.063 120.400 -0.031 0.000 2.650 41 D HA 0.259 4.898 4.640 -0.002 0.000 0.265 41 D C -0.748 175.540 176.300 -0.021 0.000 1.339 41 D CA 0.406 54.392 54.000 -0.023 0.000 0.816 41 D CB 1.175 41.963 40.800 -0.020 0.000 1.091 41 D HN 0.362 nan 8.370 nan 0.000 0.483 42 T N 0.148 114.687 114.554 -0.025 0.000 2.971 42 T HA 0.106 4.455 4.350 -0.002 0.000 0.304 42 T C 1.609 176.294 174.700 -0.026 0.000 1.038 42 T CA -0.585 61.502 62.100 -0.022 0.000 1.007 42 T CB 2.562 71.418 68.868 -0.021 0.000 1.055 42 T HN -0.119 nan 8.240 nan 0.000 0.451 43 V N 1.900 121.802 119.914 -0.021 0.000 2.392 43 V HA -0.127 3.992 4.120 -0.002 0.000 0.249 43 V C 1.985 178.063 176.094 -0.027 0.000 1.059 43 V CA 1.621 63.906 62.300 -0.025 0.000 1.051 43 V CB -0.730 31.081 31.823 -0.019 0.000 0.658 43 V HN 0.724 nan 8.190 nan 0.000 0.455 44 E N 0.532 120.720 120.200 -0.020 0.000 2.031 44 E HA -0.150 4.198 4.350 -0.002 0.000 0.193 44 E C 2.339 178.925 176.600 -0.023 0.000 0.994 44 E CA 1.594 57.984 56.400 -0.016 0.000 0.800 44 E CB -0.409 29.284 29.700 -0.011 0.000 0.752 44 E HN 0.604 nan 8.360 nan 0.000 0.447 45 E N -0.055 120.127 120.200 -0.030 0.000 2.158 45 E HA -0.061 4.288 4.350 -0.002 0.000 0.191 45 E C 1.949 178.509 176.600 -0.066 0.000 0.982 45 E CA 0.166 56.541 56.400 -0.042 0.000 0.823 45 E CB -0.086 29.589 29.700 -0.041 0.000 0.766 45 E HN 0.136 nan 8.360 nan 0.000 0.468 46 L N 1.252 122.437 121.223 -0.065 0.000 2.046 46 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 46 L C 2.209 179.028 176.870 -0.085 0.000 1.077 46 L CA 1.659 56.449 54.840 -0.085 0.000 0.747 46 L CB -0.217 41.804 42.059 -0.063 0.000 0.896 46 L HN -0.045 nan 8.230 nan 0.000 0.432 47 R N -0.759 119.707 120.500 -0.057 0.000 2.115 47 R HA -0.095 4.243 4.340 -0.002 0.000 0.230 47 R C 1.807 178.093 176.300 -0.023 0.000 1.111 47 R CA 1.266 57.343 56.100 -0.038 0.000 0.976 47 R CB -0.345 29.946 30.300 -0.015 0.000 0.870 47 R HN 0.477 nan 8.270 nan 0.000 0.445 48 N N 0.334 119.017 118.700 -0.028 0.000 2.354 48 N HA -0.064 4.675 4.740 -0.002 0.000 0.179 48 N C 1.642 177.129 175.510 -0.038 0.000 1.021 48 N CA 0.835 53.876 53.050 -0.015 0.000 0.887 48 N CB 0.046 38.524 38.487 -0.015 0.000 0.974 48 N HN 0.127 nan 8.380 nan 0.000 0.437 49 I N 1.135 121.645 120.570 -0.101 0.000 2.188 49 I HA -0.082 4.087 4.170 -0.002 0.000 0.237 49 I C 2.225 178.264 176.117 -0.130 0.000 1.073 49 I CA 0.746 61.926 61.300 -0.200 0.000 1.359 49 I CB -1.114 36.631 38.000 -0.425 0.000 1.083 49 I HN -0.019 nan 8.210 nan 0.000 0.412 50 I N 0.842 121.351 120.570 -0.102 0.000 2.226 50 I HA -0.135 4.034 4.170 -0.002 0.000 0.245 50 I C 1.675 177.816 176.117 0.041 0.000 1.100 50 I CA 0.866 62.200 61.300 0.056 0.000 1.374 50 I CB -0.806 37.204 38.000 0.018 0.000 1.057 50 I HN 0.205 nan 8.210 nan 0.000 0.413 51 G N 1.424 110.231 108.800 0.012 0.000 2.636 51 G HA2 0.459 4.418 3.960 -0.002 0.000 0.246 51 G HA3 0.459 4.418 3.960 -0.002 0.000 0.246 51 G C -0.342 174.605 174.900 0.079 0.000 1.216 51 G CA -0.386 44.740 45.100 0.043 0.000 0.854 51 G HN 0.200 nan 8.290 nan 0.000 0.572 52 M N -0.114 119.558 119.600 0.119 0.000 2.446 52 M HA 0.498 4.976 4.480 -0.002 0.000 0.294 52 M C -1.338 175.041 176.300 0.132 0.000 1.158 52 M CA -0.947 54.424 55.300 0.119 0.000 0.899 52 M CB 2.784 35.465 32.600 0.135 0.000 1.687 52 M HN 0.408 nan 8.290 nan 0.000 0.455 53 D N -0.310 120.154 120.400 0.107 0.000 2.527 53 D HA 0.304 4.943 4.640 -0.002 0.000 0.224 53 D C -0.701 175.661 176.300 0.103 0.000 1.217 53 D CA -0.166 53.925 54.000 0.153 0.000 0.819 53 D CB 0.511 41.420 40.800 0.182 0.000 1.061 53 D HN 0.565 nan 8.370 nan 0.000 0.515 54 K N 0.438 120.839 120.400 0.002 0.000 2.464 54 K HA 0.495 4.814 4.320 -0.002 0.000 0.253 54 K C -2.892 173.581 176.600 -0.211 0.000 0.933 54 K CA -2.133 54.111 56.287 -0.072 0.000 0.801 54 K CB 2.455 34.945 32.500 -0.017 0.000 1.271 54 K HN -0.216 nan 8.250 nan 0.000 0.430 55 P HA -0.039 nan 4.420 nan 0.000 0.266 55 P C -0.806 176.378 177.300 -0.193 0.000 1.193 55 P CA -0.031 62.806 63.100 -0.438 0.000 0.770 55 P CB 0.513 31.890 31.700 -0.537 0.000 0.836 56 L N 1.296 122.445 121.223 -0.124 0.000 2.974 56 L HA 0.580 4.919 4.340 -0.002 0.000 0.223 56 L C 0.022 176.883 176.870 -0.016 0.000 1.936 56 L CA 0.176 55.000 54.840 -0.028 0.000 2.503 56 L CB 0.285 42.377 42.059 0.055 0.000 2.405 56 L HN 0.514 nan 8.230 nan 0.000 0.621 57 S N -1.541 114.189 115.700 0.050 0.000 2.685 57 S HA 0.389 4.858 4.470 -0.002 0.000 0.282 57 S C 0.224 174.913 174.600 0.148 0.000 1.159 57 S CA -0.277 57.958 58.200 0.058 0.000 0.833 57 S CB 1.000 64.226 63.200 0.043 0.000 1.151 57 S HN 0.404 nan 8.310 nan 0.000 0.485 58 L N 1.270 122.580 121.223 0.145 0.000 2.027 58 L HA 0.276 4.615 4.340 -0.002 0.000 0.206 58 L C -1.244 175.780 176.870 0.256 0.000 1.074 58 L CA 1.554 56.547 54.840 0.255 0.000 0.745 58 L CB -1.534 40.627 42.059 0.171 0.000 0.898 58 L HN 0.551 nan 8.230 nan 0.000 0.433 59 P HA -0.083 nan 4.420 nan 0.000 0.217 59 P C 1.508 178.842 177.300 0.056 0.000 1.150 59 P CA 1.713 64.851 63.100 0.064 0.000 0.832 59 P CB -0.300 31.417 31.700 0.028 0.000 0.787 60 G N -1.010 107.841 108.800 0.085 0.000 2.448 60 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.218 60 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.218 60 G C 1.283 176.248 174.900 0.107 0.000 1.135 60 G CA 0.219 45.363 45.100 0.073 0.000 0.784 60 G HN 0.277 nan 8.290 nan 0.000 0.543 61 F N 1.040 121.035 119.950 0.075 0.000 2.234 61 F HA 0.240 4.765 4.527 -0.002 0.000 0.296 61 F C 2.143 178.044 175.800 0.168 0.000 1.089 61 F CA 0.566 58.635 58.000 0.115 0.000 1.343 61 F CB -0.214 38.892 39.000 0.178 0.000 1.040 61 F HN 0.007 nan 8.300 nan 0.000 0.498 62 L N 0.668 121.656 121.223 -0.392 0.000 2.191 62 L HA -0.163 4.176 4.340 -0.002 0.000 0.212 62 L C 2.767 179.573 176.870 -0.106 0.000 1.103 62 L CA 1.030 55.647 54.840 -0.371 0.000 0.769 62 L CB -1.083 40.889 42.059 -0.144 0.000 0.908 62 L HN 0.362 nan 8.230 nan 0.000 0.438 63 A N -0.468 122.282 122.820 -0.117 0.000 2.066 63 A HA -0.128 4.191 4.320 -0.002 0.000 0.218 63 A C 2.160 179.617 177.584 -0.211 0.000 1.157 63 A CA 0.914 52.877 52.037 -0.123 0.000 0.670 63 A CB -0.180 18.742 19.000 -0.130 0.000 0.804 63 A HN 0.186 nan 8.150 nan 0.000 0.453 64 K N -0.388 119.894 120.400 -0.196 0.000 2.211 64 K HA -0.144 4.175 4.320 -0.002 0.000 0.204 64 K C 1.274 177.723 176.600 -0.252 0.000 1.047 64 K CA 1.081 57.265 56.287 -0.172 0.000 0.935 64 K CB -0.650 31.767 32.500 -0.138 0.000 0.728 64 K HN 0.599 nan 8.250 nan 0.000 0.452 65 F N 2.040 121.765 119.950 -0.375 0.000 2.293 65 F HA -0.127 4.400 4.527 -0.001 0.000 0.300 65 F C 1.810 177.168 175.800 -0.737 0.000 1.086 65 F CA 0.914 58.511 58.000 -0.671 0.000 1.375 65 F CB -0.385 38.365 39.000 -0.416 0.000 1.045 65 F HN 0.019 nan 8.300 nan 0.000 0.516 66 D N -0.531 119.722 120.400 -0.245 0.000 2.133 66 D HA -0.227 4.412 4.640 -0.002 0.000 0.195 66 D C 2.070 178.210 176.300 -0.268 0.000 0.997 66 D CA 1.486 55.364 54.000 -0.203 0.000 0.840 66 D CB -0.672 40.002 40.800 -0.210 0.000 0.947 66 D HN 0.245 nan 8.370 nan 0.000 0.452 67 Y N -0.221 119.989 120.300 -0.149 0.000 2.165 67 Y HA -0.225 4.325 4.550 0.000 0.000 0.286 67 Y C 2.252 178.119 175.900 -0.055 0.000 1.155 67 Y CA 1.190 59.252 58.100 -0.062 0.000 1.164 67 Y CB -0.951 37.527 38.460 0.031 0.000 0.978 67 Y HN 0.294 nan 8.280 nan 0.000 0.513 68 Y N -5.472 114.818 120.300 -0.017 0.000 2.526 68 Y HA 0.256 4.805 4.550 -0.002 0.000 0.265 68 Y C 1.854 177.608 175.900 -0.243 0.000 1.092 68 Y CA -0.181 57.862 58.100 -0.095 0.000 1.277 68 Y CB -0.787 37.639 38.460 -0.057 0.000 1.228 68 Y HN -0.201 nan 8.280 nan 0.000 0.507 69 M N 1.565 120.660 119.600 -0.842 0.000 2.143 69 M HA -0.095 4.383 4.480 -0.002 0.000 0.258 69 M C -0.837 174.947 176.300 -0.859 0.000 1.071 69 M CA 1.550 56.278 55.300 -0.954 0.000 1.088 69 M CB -2.090 29.447 32.600 -1.771 0.000 1.360 69 M HN 0.228 nan 8.290 nan 0.000 0.404 70 P HA -0.096 nan 4.420 nan 0.000 0.220 70 P C 1.620 178.831 177.300 -0.148 0.000 1.148 70 P CA 1.165 64.050 63.100 -0.358 0.000 0.803 70 P CB -0.271 31.340 31.700 -0.148 0.000 0.782 71 V N -4.735 115.125 119.914 -0.090 0.000 3.129 71 V HA -0.044 4.074 4.120 -0.002 0.000 0.259 71 V C 1.731 177.811 176.094 -0.024 0.000 1.116 71 V CA 1.238 63.544 62.300 0.010 0.000 1.127 71 V CB -0.941 30.940 31.823 0.097 0.000 0.742 71 V HN -0.051 nan 8.190 nan 0.000 0.474 72 I N 1.272 121.790 120.570 -0.087 0.000 2.499 72 I HA 0.359 4.528 4.170 -0.002 0.000 0.243 72 I C 1.863 177.893 176.117 -0.146 0.000 1.085 72 I CA 0.592 61.801 61.300 -0.151 0.000 1.422 72 I CB -1.424 36.536 38.000 -0.067 0.000 1.165 72 I HN 0.342 nan 8.210 nan 0.000 0.440 73 A N 0.740 123.491 122.820 -0.115 0.000 2.587 73 A HA 0.284 4.603 4.320 -0.002 0.000 0.233 73 A C 1.617 179.201 177.584 -0.001 0.000 1.049 73 A CA 1.073 53.105 52.037 -0.008 0.000 0.754 73 A CB -0.657 18.421 19.000 0.131 0.000 0.977 73 A HN 0.912 nan 8.150 nan 0.000 0.509 74 G N 0.015 108.823 108.800 0.013 0.000 2.228 74 G HA2 -0.302 3.656 3.960 -0.002 0.000 0.270 74 G HA3 -0.302 3.656 3.960 -0.002 0.000 0.270 74 G C 0.660 175.538 174.900 -0.037 0.000 0.976 74 G CA 0.814 45.915 45.100 0.001 0.000 0.636 74 G HN 1.902 nan 8.290 nan 0.000 0.542 75 C N 1.908 121.154 119.300 -0.091 0.000 2.223 75 C HA 0.674 5.133 4.460 -0.002 0.000 0.324 75 C C 2.101 177.001 174.990 -0.150 0.000 1.196 75 C CA -0.315 58.625 59.018 -0.130 0.000 1.628 75 C CB -0.397 27.200 27.740 -0.239 0.000 2.229 75 C HN 0.526 nan 8.230 nan 0.000 0.486 76 R N 1.923 122.373 120.500 -0.083 0.000 2.083 76 R HA -0.171 4.168 4.340 -0.002 0.000 0.237 76 R C 2.115 178.371 176.300 -0.073 0.000 1.137 76 R CA 2.068 58.128 56.100 -0.068 0.000 0.951 76 R CB -0.170 30.112 30.300 -0.030 0.000 0.851 76 R HN 0.854 nan 8.270 nan 0.000 0.434 77 E N 0.605 120.780 120.200 -0.042 0.000 2.097 77 E HA -0.232 4.117 4.350 -0.002 0.000 0.196 77 E C 1.912 178.472 176.600 -0.066 0.000 1.000 77 E CA 1.420 57.836 56.400 0.026 0.000 0.804 77 E CB -0.043 29.770 29.700 0.190 0.000 0.740 77 E HN 0.404 nan 8.360 nan 0.000 0.454 78 A N 0.684 123.236 122.820 -0.447 0.000 1.929 78 A HA -0.097 4.222 4.320 -0.002 0.000 0.216 78 A C 2.123 179.521 177.584 -0.309 0.000 1.176 78 A CA 0.982 52.526 52.037 -0.822 0.000 0.628 78 A CB -0.437 17.606 19.000 -1.595 0.000 0.816 78 A HN 0.308 nan 8.150 nan 0.000 0.444 79 I N -0.674 119.761 120.570 -0.224 0.000 2.252 79 I HA -0.231 3.938 4.170 -0.002 0.000 0.245 79 I C 2.514 178.571 176.117 -0.099 0.000 1.102 79 I CA 1.792 62.999 61.300 -0.155 0.000 1.385 79 I CB -0.169 37.743 38.000 -0.147 0.000 1.064 79 I HN 0.340 nan 8.210 nan 0.000 0.414 80 K N 0.875 121.239 120.400 -0.059 0.000 2.062 80 K HA -0.157 4.162 4.320 -0.002 0.000 0.205 80 K C 2.454 179.094 176.600 0.067 0.000 1.051 80 K CA 0.994 57.280 56.287 -0.002 0.000 0.941 80 K CB -0.031 32.469 32.500 0.001 0.000 0.719 80 K HN 0.050 nan 8.250 nan 0.000 0.440 81 R N 1.277 121.820 120.500 0.072 0.000 2.073 81 R HA -0.135 4.204 4.340 -0.002 0.000 0.234 81 R C 2.386 178.799 176.300 0.188 0.000 1.134 81 R CA 1.938 58.125 56.100 0.145 0.000 0.952 81 R CB -0.490 29.927 30.300 0.196 0.000 0.850 81 R HN 0.467 nan 8.270 nan 0.000 0.433 82 I N -1.944 118.699 120.570 0.122 0.000 2.454 82 I HA -0.084 4.085 4.170 -0.002 0.000 0.254 82 I C 2.223 178.432 176.117 0.154 0.000 1.156 82 I CA 1.568 62.945 61.300 0.129 0.000 1.433 82 I CB -0.424 37.620 38.000 0.074 0.000 1.082 82 I HN -0.008 nan 8.210 nan 0.000 0.432 83 A N 0.954 123.841 122.820 0.113 0.000 1.854 83 A HA -0.192 4.127 4.320 -0.002 0.000 0.214 83 A C 2.364 180.089 177.584 0.235 0.000 1.192 83 A CA 1.565 53.669 52.037 0.112 0.000 0.611 83 A CB -1.300 17.721 19.000 0.035 0.000 0.832 83 A HN 0.616 nan 8.150 nan 0.000 0.442 84 Y N 1.104 121.480 120.300 0.126 0.000 2.128 84 Y HA -0.231 4.318 4.550 -0.003 0.000 0.284 84 Y C 2.228 178.239 175.900 0.184 0.000 1.154 84 Y CA 2.385 60.588 58.100 0.173 0.000 1.149 84 Y CB -0.181 38.366 38.460 0.145 0.000 0.976 84 Y HN 0.473 nan 8.280 nan 0.000 0.505 85 E N -0.951 119.413 120.200 0.273 0.000 2.268 85 E HA -0.180 4.169 4.350 -0.002 0.000 0.195 85 E C 1.816 178.410 176.600 -0.010 0.000 0.995 85 E CA 0.819 57.276 56.400 0.095 0.000 0.836 85 E CB -0.365 29.416 29.700 0.136 0.000 0.763 85 E HN 0.552 nan 8.360 nan 0.000 0.491 86 F N 1.270 121.197 119.950 -0.039 0.000 2.113 86 F HA -0.197 4.329 4.527 -0.002 0.000 0.297 86 F C 2.060 177.803 175.800 -0.094 0.000 1.103 86 F CA 1.023 58.997 58.000 -0.043 0.000 1.248 86 F CB -0.122 38.881 39.000 0.005 0.000 0.999 86 F HN -0.216 nan 8.300 nan 0.000 0.475 87 V N 0.819 120.734 119.914 0.001 0.000 2.287 87 V HA -0.346 3.773 4.120 -0.002 0.000 0.248 87 V C 2.371 178.269 176.094 -0.328 0.000 1.053 87 V CA 2.264 64.517 62.300 -0.078 0.000 1.027 87 V CB -1.065 30.803 31.823 0.075 0.000 0.646 87 V HN 0.495 nan 8.190 nan 0.000 0.447 88 E N 0.011 119.839 120.200 -0.620 0.000 2.070 88 E HA -0.302 4.047 4.350 -0.002 0.000 0.197 88 E C 2.189 178.386 176.600 -0.672 0.000 1.004 88 E CA 2.144 57.814 56.400 -1.217 0.000 0.805 88 E CB -0.263 28.606 29.700 -1.385 0.000 0.744 88 E HN 0.562 nan 8.360 nan 0.000 0.451 89 M N -0.199 119.107 119.600 -0.490 0.000 2.175 89 M HA -0.121 4.357 4.480 -0.002 0.000 0.264 89 M C 2.122 178.202 176.300 -0.367 0.000 1.063 89 M CA 1.160 56.233 55.300 -0.379 0.000 1.119 89 M CB 0.068 32.456 32.600 -0.355 0.000 1.377 89 M HN -0.055 nan 8.290 nan 0.000 0.415 90 K N 0.299 120.422 120.400 -0.462 0.000 2.062 90 K HA 0.059 4.378 4.320 -0.002 0.000 0.205 90 K C 2.040 178.513 176.600 -0.211 0.000 1.051 90 K CA 1.436 57.514 56.287 -0.348 0.000 0.941 90 K CB -0.881 31.382 32.500 -0.395 0.000 0.719 90 K HN 0.293 nan 8.250 nan 0.000 0.440 91 A N 1.999 124.694 122.820 -0.208 0.000 1.865 91 A HA -0.219 4.100 4.320 -0.002 0.000 0.217 91 A C 2.019 179.527 177.584 -0.126 0.000 1.191 91 A CA 1.959 53.926 52.037 -0.117 0.000 0.623 91 A CB -0.452 18.503 19.000 -0.075 0.000 0.826 91 A HN 0.323 nan 8.150 nan 0.000 0.444 92 K N -0.206 120.085 120.400 -0.181 0.000 2.211 92 K HA -0.152 4.167 4.320 -0.002 0.000 0.204 92 K C 1.518 178.046 176.600 -0.121 0.000 1.047 92 K CA 1.461 57.662 56.287 -0.142 0.000 0.935 92 K CB -0.159 32.245 32.500 -0.160 0.000 0.728 92 K HN 0.627 nan 8.250 nan 0.000 0.452 93 E N -0.159 119.962 120.200 -0.132 0.000 2.502 93 E HA -0.005 4.344 4.350 -0.002 0.000 0.194 93 E C 0.503 177.035 176.600 -0.114 0.000 1.062 93 E CA 0.207 56.538 56.400 -0.116 0.000 0.867 93 E CB 0.278 29.913 29.700 -0.109 0.000 0.888 93 E HN 0.467 nan 8.360 nan 0.000 0.510 94 G N 1.239 109.979 108.800 -0.099 0.000 2.204 94 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.244 94 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.244 94 G C -0.036 174.830 174.900 -0.057 0.000 1.062 94 G CA -0.031 45.017 45.100 -0.087 0.000 0.798 94 G HN 0.137 nan 8.290 nan 0.000 0.496 95 V N 0.612 120.500 119.914 -0.043 0.000 2.427 95 V HA 0.494 4.613 4.120 -0.002 0.000 0.286 95 V C 1.556 177.663 176.094 0.021 0.000 1.034 95 V CA 0.113 62.411 62.300 -0.003 0.000 0.893 95 V CB 1.621 33.433 31.823 -0.019 0.000 0.982 95 V HN 0.868 nan 8.190 nan 0.000 0.452 96 V N 2.384 122.336 119.914 0.063 0.000 3.431 96 V HA 0.345 4.464 4.120 -0.002 0.000 0.253 96 V C 0.123 176.318 176.094 0.169 0.000 1.184 96 V CA 0.499 62.849 62.300 0.083 0.000 1.104 96 V CB -0.243 31.613 31.823 0.055 0.000 0.799 96 V HN 0.677 nan 8.190 nan 0.000 0.462 97 Y N -0.269 120.052 120.300 0.035 0.000 2.470 97 Y HA 0.752 5.301 4.550 -0.002 0.000 0.341 97 Y C -1.288 174.657 175.900 0.074 0.000 1.021 97 Y CA -1.273 56.856 58.100 0.048 0.000 1.025 97 Y CB 2.160 40.637 38.460 0.028 0.000 1.266 97 Y HN -0.020 nan 8.280 nan 0.000 0.448 98 V N 5.742 125.233 119.914 -0.704 0.000 2.851 98 V HA 0.503 4.622 4.120 -0.002 0.000 0.307 98 V C -1.654 174.116 176.094 -0.540 0.000 1.129 98 V CA -0.496 61.518 62.300 -0.476 0.000 0.932 98 V CB 2.269 34.074 31.823 -0.031 0.000 1.024 98 V HN 0.880 nan 8.190 nan 0.000 0.426 99 E N 4.384 124.394 120.200 -0.317 0.000 2.092 99 E HA 0.533 4.882 4.350 -0.002 0.000 0.271 99 E C -0.889 175.686 176.600 -0.041 0.000 0.919 99 E CA -0.519 55.795 56.400 -0.144 0.000 0.760 99 E CB 1.939 31.607 29.700 -0.054 0.000 1.106 99 E HN 0.650 nan 8.360 nan 0.000 0.408 100 V N 2.818 122.698 119.914 -0.057 0.000 2.465 100 V HA 0.463 4.581 4.120 -0.002 0.000 0.279 100 V C 0.283 176.335 176.094 -0.070 0.000 1.045 100 V CA -0.909 61.291 62.300 -0.167 0.000 0.938 100 V CB 0.684 32.225 31.823 -0.470 0.000 0.986 100 V HN 0.625 nan 8.190 nan 0.000 0.467 101 R N 3.637 124.084 120.500 -0.089 0.000 2.758 101 R HA 0.884 5.223 4.340 -0.002 0.000 0.265 101 R C -1.117 175.275 176.300 0.154 0.000 1.016 101 R CA -0.730 55.335 56.100 -0.059 0.000 1.040 101 R CB 1.783 31.962 30.300 -0.201 0.000 1.152 101 R HN 0.915 nan 8.270 nan 0.000 0.503 102 Y N -3.303 117.027 120.300 0.050 0.000 2.717 102 Y HA 0.322 4.871 4.550 -0.001 0.000 0.345 102 Y C -1.717 174.248 175.900 0.108 0.000 1.187 102 Y CA -1.185 56.985 58.100 0.116 0.000 1.128 102 Y CB 0.875 39.368 38.460 0.055 0.000 1.360 102 Y HN 0.673 nan 8.280 nan 0.000 0.467 103 S N 3.559 119.427 115.700 0.280 0.000 2.452 103 S HA 0.415 4.883 4.470 -0.002 0.000 0.284 103 S C -1.696 173.076 174.600 0.287 0.000 1.171 103 S CA -1.566 56.753 58.200 0.199 0.000 1.064 103 S CB 0.851 64.195 63.200 0.241 0.000 0.967 103 S HN 0.600 nan 8.310 nan 0.000 0.484 104 P HA -0.046 nan 4.420 nan 0.000 0.222 104 P C 0.527 177.759 177.300 -0.113 0.000 1.153 104 P CA 1.074 64.244 63.100 0.116 0.000 0.798 104 P CB 0.023 31.683 31.700 -0.067 0.000 0.796 105 H N 0.314 119.249 119.070 -0.226 0.000 2.353 105 H HA 0.026 4.581 4.556 -0.002 0.000 0.300 105 H C 1.928 177.059 175.328 -0.329 0.000 1.090 105 H CA 0.984 56.701 56.048 -0.551 0.000 1.327 105 H CB -1.029 27.893 29.762 -1.399 0.000 1.383 105 H HN 0.029 nan 8.280 nan 0.000 0.508 106 L N 0.429 121.683 121.223 0.052 0.000 2.700 106 L HA -0.048 4.290 4.340 -0.002 0.000 0.240 106 L C 0.715 177.811 176.870 0.376 0.000 1.162 106 L CA 0.575 55.559 54.840 0.240 0.000 0.874 106 L CB -0.032 42.237 42.059 0.350 0.000 1.001 106 L HN 0.338 nan 8.230 nan 0.000 0.447 107 L N -1.126 120.208 121.223 0.184 0.000 3.086 107 L HA 0.356 4.695 4.340 -0.002 0.000 0.274 107 L C 0.861 177.767 176.870 0.059 0.000 1.184 107 L CA -0.311 54.613 54.840 0.140 0.000 1.002 107 L CB 0.561 42.655 42.059 0.059 0.000 1.383 107 L HN 0.079 nan 8.230 nan 0.000 0.582 108 A N 0.817 123.648 122.820 0.019 0.000 2.293 108 A HA 0.497 4.816 4.320 -0.002 0.000 0.302 108 A C 0.354 177.951 177.584 0.021 0.000 1.119 108 A CA -0.249 51.771 52.037 -0.028 0.000 0.823 108 A CB 0.349 19.278 19.000 -0.119 0.000 1.097 108 A HN 0.358 nan 8.150 nan 0.000 0.491 109 N N -0.468 118.240 118.700 0.013 0.000 2.365 109 N HA 0.242 4.981 4.740 -0.002 0.000 0.257 109 N C -0.664 174.855 175.510 0.015 0.000 1.287 109 N CA 0.296 53.367 53.050 0.035 0.000 0.882 109 N CB 0.806 39.321 38.487 0.046 0.000 1.250 109 N HN 0.460 nan 8.380 nan 0.000 0.507 110 S N -0.165 115.531 115.700 -0.007 0.000 2.543 110 S HA 0.474 4.943 4.470 -0.002 0.000 0.274 110 S C -0.962 173.624 174.600 -0.024 0.000 1.149 110 S CA -0.492 57.704 58.200 -0.007 0.000 0.866 110 S CB 0.646 63.842 63.200 -0.007 0.000 1.111 110 S HN 0.102 nan 8.310 nan 0.000 0.457 111 K N 0.365 120.760 120.400 -0.008 0.000 3.069 111 K HA -0.128 4.190 4.320 -0.002 0.000 0.267 111 K C -0.714 175.880 176.600 -0.011 0.000 1.082 111 K CA 1.356 57.639 56.287 -0.008 0.000 0.782 111 K CB -2.169 30.318 32.500 -0.021 0.000 1.230 111 K HN 0.596 nan 8.250 nan 0.000 0.488 112 V N -0.802 119.115 119.914 0.005 0.000 2.876 112 V HA 0.720 4.838 4.120 -0.002 0.000 0.312 112 V C -0.580 175.593 176.094 0.133 0.000 1.085 112 V CA -0.811 61.503 62.300 0.023 0.000 0.945 112 V CB 2.444 34.234 31.823 -0.054 0.000 1.017 112 V HN 0.236 nan 8.190 nan 0.000 0.428 113 D N 2.780 123.359 120.400 0.298 0.000 2.891 113 D HA 0.545 5.184 4.640 -0.002 0.000 0.224 113 D C -3.091 173.426 176.300 0.362 0.000 1.321 113 D CA -1.131 53.023 54.000 0.257 0.000 0.929 113 D CB 2.829 43.718 40.800 0.148 0.000 1.551 113 D HN 0.317 nan 8.370 nan 0.000 0.574 114 P HA 0.240 nan 4.420 nan 0.000 0.271 114 P C -0.435 176.965 177.300 0.166 0.000 1.216 114 P CA -0.570 62.593 63.100 0.106 0.000 0.776 114 P CB 0.497 32.195 31.700 -0.004 0.000 0.881 115 M N 5.738 125.387 119.600 0.083 0.000 2.303 115 M HA 0.186 4.664 4.480 -0.002 0.000 0.350 115 M C -2.343 173.945 176.300 -0.020 0.000 1.518 115 M CA -1.437 53.896 55.300 0.055 0.000 1.070 115 M CB -0.348 32.277 32.600 0.041 0.000 1.910 115 M HN 0.157 nan 8.290 nan 0.000 0.458 116 P HA 0.105 nan 4.420 nan 0.000 0.271 116 P C -1.066 175.993 177.300 -0.401 0.000 1.218 116 P CA 0.299 63.112 63.100 -0.478 0.000 0.780 116 P CB 0.112 31.486 31.700 -0.543 0.000 0.901 117 W N 0.776 122.099 121.300 0.037 0.000 4.973 117 W HA -0.268 4.392 4.660 -0.000 0.000 0.350 117 W C -0.031 176.497 176.519 0.016 0.000 1.280 117 W CA 0.355 57.707 57.345 0.012 0.000 0.854 117 W CB -3.267 26.196 29.460 0.006 0.000 2.367 117 W HN 0.526 nan 8.180 nan 0.000 1.511 118 N N -0.313 118.444 118.700 0.095 0.000 2.699 118 N HA -0.250 4.489 4.740 -0.002 0.000 0.256 118 N C 0.336 175.909 175.510 0.105 0.000 0.993 118 N CA 1.243 54.340 53.050 0.078 0.000 0.759 118 N CB -0.496 38.034 38.487 0.073 0.000 0.906 118 N HN 0.581 nan 8.380 nan 0.000 0.541 119 Q N -0.194 119.677 119.800 0.119 0.000 2.317 119 Q HA 0.318 4.657 4.340 -0.002 0.000 0.229 119 Q C 0.066 176.110 176.000 0.074 0.000 0.984 119 Q CA -0.127 55.746 55.803 0.117 0.000 0.911 119 Q CB 0.823 29.648 28.738 0.145 0.000 1.217 119 Q HN 0.188 nan 8.270 nan 0.000 0.501 120 T N 1.706 116.298 114.554 0.063 0.000 2.771 120 T HA 0.115 4.463 4.350 -0.002 0.000 0.291 120 T C -0.112 174.612 174.700 0.041 0.000 0.954 120 T CA -0.732 61.395 62.100 0.045 0.000 1.045 120 T CB 0.813 69.704 68.868 0.039 0.000 0.917 120 T HN 0.350 nan 8.240 nan 0.000 0.484 121 E N 1.429 121.649 120.200 0.034 0.000 2.739 121 E HA 0.098 4.447 4.350 -0.002 0.000 0.278 121 E C 0.599 177.213 176.600 0.024 0.000 0.978 121 E CA 0.909 57.325 56.400 0.027 0.000 0.978 121 E CB 0.488 30.201 29.700 0.022 0.000 0.982 121 E HN 0.909 nan 8.360 nan 0.000 0.469 122 G N 1.278 110.089 108.800 0.019 0.000 2.933 122 G HA2 0.166 4.124 3.960 -0.002 0.000 0.203 122 G HA3 0.166 4.124 3.960 -0.002 0.000 0.203 122 G C -0.653 174.252 174.900 0.008 0.000 1.170 122 G CA 0.154 45.263 45.100 0.015 0.000 0.880 122 G HN 0.520 nan 8.290 nan 0.000 0.573 123 D N -1.074 119.329 120.400 0.004 0.000 2.500 123 D HA 0.139 4.777 4.640 -0.002 0.000 0.217 123 D C 0.406 176.701 176.300 -0.008 0.000 1.159 123 D CA -0.092 53.908 54.000 -0.000 0.000 0.828 123 D CB 0.491 41.292 40.800 0.002 0.000 1.039 123 D HN 0.228 nan 8.370 nan 0.000 0.512 124 V N 1.617 121.524 119.914 -0.012 0.000 2.326 124 V HA 0.191 4.309 4.120 -0.002 0.000 0.249 124 V C 0.791 176.862 176.094 -0.038 0.000 1.114 124 V CA -0.068 62.217 62.300 -0.024 0.000 1.028 124 V CB -0.060 31.747 31.823 -0.027 0.000 1.170 124 V HN 0.116 nan 8.190 nan 0.000 0.494 125 T N 7.069 121.597 114.554 -0.044 0.000 2.828 125 T HA 0.178 4.527 4.350 -0.002 0.000 0.290 125 T C -1.205 173.427 174.700 -0.113 0.000 1.019 125 T CA -0.917 61.143 62.100 -0.067 0.000 1.031 125 T CB 1.490 70.332 68.868 -0.043 0.000 1.001 125 T HN 0.381 nan 8.240 nan 0.000 0.531 126 P HA -0.117 nan 4.420 nan 0.000 0.216 126 P C 1.315 178.503 177.300 -0.187 0.000 1.150 126 P CA 0.750 63.663 63.100 -0.311 0.000 0.837 126 P CB 0.156 31.485 31.700 -0.617 0.000 0.786 127 D N -0.481 119.857 120.400 -0.103 0.000 2.117 127 D HA -0.177 4.462 4.640 -0.002 0.000 0.197 127 D C 1.173 177.459 176.300 -0.024 0.000 0.987 127 D CA 1.305 55.304 54.000 -0.001 0.000 0.829 127 D CB -0.316 40.526 40.800 0.070 0.000 0.961 127 D HN 0.027 nan 8.370 nan 0.000 0.460 128 D N -0.181 120.201 120.400 -0.031 0.000 2.149 128 D HA -0.128 4.511 4.640 -0.002 0.000 0.198 128 D C 2.196 178.456 176.300 -0.066 0.000 0.990 128 D CA 0.445 54.426 54.000 -0.031 0.000 0.839 128 D CB -0.111 40.672 40.800 -0.029 0.000 0.948 128 D HN 0.124 nan 8.370 nan 0.000 0.460 129 V N 0.102 119.966 119.914 -0.083 0.000 2.307 129 V HA -0.205 3.913 4.120 -0.002 0.000 0.245 129 V C 2.491 178.526 176.094 -0.099 0.000 1.045 129 V CA 1.027 63.275 62.300 -0.087 0.000 1.024 129 V CB -0.388 31.400 31.823 -0.058 0.000 0.651 129 V HN 0.101 nan 8.190 nan 0.000 0.449 130 V N 0.333 120.171 119.914 -0.126 0.000 2.287 130 V HA -0.310 3.809 4.120 -0.002 0.000 0.248 130 V C 2.461 178.334 176.094 -0.369 0.000 1.053 130 V CA 2.421 64.573 62.300 -0.246 0.000 1.027 130 V CB -0.719 30.771 31.823 -0.555 0.000 0.646 130 V HN 0.643 nan 8.190 nan 0.000 0.447 131 D N -0.121 120.068 120.400 -0.351 0.000 2.104 131 D HA -0.171 4.467 4.640 -0.002 0.000 0.194 131 D C 2.108 178.360 176.300 -0.080 0.000 0.994 131 D CA 1.297 55.202 54.000 -0.159 0.000 0.830 131 D CB -0.030 40.770 40.800 -0.000 0.000 0.959 131 D HN 0.211 nan 8.370 nan 0.000 0.452 132 L N 0.691 121.866 121.223 -0.080 0.000 2.017 132 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 132 L C 2.779 179.609 176.870 -0.067 0.000 1.073 132 L CA 0.867 55.670 54.840 -0.062 0.000 0.745 132 L CB -1.280 40.732 42.059 -0.078 0.000 0.894 132 L HN 0.006 nan 8.230 nan 0.000 0.432 133 V N -0.070 119.773 119.914 -0.118 0.000 2.295 133 V HA -0.307 3.812 4.120 -0.002 0.000 0.246 133 V C 2.181 178.256 176.094 -0.032 0.000 1.049 133 V CA 1.891 64.113 62.300 -0.130 0.000 1.024 133 V CB -0.821 30.837 31.823 -0.275 0.000 0.648 133 V HN 0.526 nan 8.190 nan 0.000 0.447 134 N N -0.103 118.580 118.700 -0.027 0.000 2.036 134 N HA -0.265 4.473 4.740 -0.002 0.000 0.195 134 N C 1.935 177.475 175.510 0.051 0.000 1.037 134 N CA 1.626 54.689 53.050 0.022 0.000 0.855 134 N CB -0.230 38.267 38.487 0.015 0.000 1.033 134 N HN 0.592 nan 8.380 nan 0.000 0.423 135 Q N 0.051 119.875 119.800 0.040 0.000 2.096 135 Q HA -0.114 4.225 4.340 -0.002 0.000 0.204 135 Q C 2.393 178.449 176.000 0.094 0.000 0.982 135 Q CA 1.401 57.241 55.803 0.061 0.000 0.850 135 Q CB -0.278 28.485 28.738 0.042 0.000 0.901 135 Q HN 0.475 nan 8.270 nan 0.000 0.422 136 G N 1.069 109.925 108.800 0.093 0.000 2.404 136 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.215 136 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.215 136 G C 1.450 176.478 174.900 0.212 0.000 1.174 136 G CA 0.376 45.582 45.100 0.177 0.000 0.780 136 G HN 0.146 nan 8.290 nan 0.000 0.537 137 L N -0.065 121.240 121.223 0.137 0.000 2.042 137 L HA -0.173 4.166 4.340 -0.002 0.000 0.210 137 L C 3.180 180.128 176.870 0.130 0.000 1.076 137 L CA 1.417 56.336 54.840 0.133 0.000 0.749 137 L CB -0.542 41.578 42.059 0.102 0.000 0.893 137 L HN 0.312 nan 8.230 nan 0.000 0.432 138 Q N -0.125 119.747 119.800 0.119 0.000 2.020 138 Q HA -0.226 4.113 4.340 -0.002 0.000 0.202 138 Q C 2.121 178.187 176.000 0.109 0.000 0.982 138 Q CA 1.659 57.525 55.803 0.105 0.000 0.838 138 Q CB -0.121 28.672 28.738 0.092 0.000 0.899 138 Q HN 0.522 nan 8.270 nan 0.000 0.423 139 E N -0.078 120.214 120.200 0.154 0.000 2.160 139 E HA -0.167 4.182 4.350 -0.002 0.000 0.195 139 E C 2.018 178.728 176.600 0.183 0.000 0.991 139 E CA 0.922 57.441 56.400 0.199 0.000 0.810 139 E CB -0.202 29.674 29.700 0.293 0.000 0.742 139 E HN 0.480 nan 8.360 nan 0.000 0.466 140 G N 1.326 110.208 108.800 0.136 0.000 2.394 140 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.214 140 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.214 140 G C 1.306 176.212 174.900 0.009 0.000 1.176 140 G CA 0.460 45.527 45.100 -0.056 0.000 0.786 140 G HN 0.178 nan 8.290 nan 0.000 0.533 141 E N 0.561 120.798 120.200 0.062 0.000 2.033 141 E HA -0.177 4.172 4.350 -0.002 0.000 0.199 141 E C 2.248 178.850 176.600 0.002 0.000 1.011 141 E CA 1.089 57.526 56.400 0.062 0.000 0.815 141 E CB -0.198 29.549 29.700 0.078 0.000 0.755 141 E HN 0.485 nan 8.360 nan 0.000 0.451 142 Q N -0.648 119.149 119.800 -0.005 0.000 2.476 142 Q HA 0.031 4.369 4.340 -0.002 0.000 0.215 142 Q C 0.722 176.656 176.000 -0.110 0.000 0.966 142 Q CA 0.345 56.129 55.803 -0.031 0.000 0.976 142 Q CB 0.343 29.082 28.738 0.002 0.000 0.988 142 Q HN 0.220 nan 8.270 nan 0.000 0.526 143 A N -1.247 121.425 122.820 -0.247 0.000 2.167 143 A HA 0.203 4.521 4.320 -0.002 0.000 0.184 143 A C 0.708 177.834 177.584 -0.764 0.000 1.675 143 A CA -0.205 51.524 52.037 -0.512 0.000 1.215 143 A CB 0.416 19.009 19.000 -0.677 0.000 1.427 143 A HN 0.295 nan 8.150 nan 0.000 0.457 144 F N 0.160 120.082 119.950 -0.047 0.000 2.706 144 F HA 0.430 4.955 4.527 -0.002 0.000 0.313 144 F C 1.640 177.418 175.800 -0.037 0.000 1.096 144 F CA -0.056 57.909 58.000 -0.059 0.000 1.219 144 F CB 0.531 39.464 39.000 -0.112 0.000 1.051 144 F HN 0.323 nan 8.300 nan 0.000 0.568 145 G N 2.528 111.351 108.800 0.038 0.000 2.323 145 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.292 145 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.292 145 G C 0.111 175.051 174.900 0.066 0.000 1.040 145 G CA 0.685 45.810 45.100 0.042 0.000 0.942 145 G HN 0.557 nan 8.290 nan 0.000 0.506 146 I N -3.617 117.005 120.570 0.088 0.000 2.846 146 I HA 0.901 5.070 4.170 -0.002 0.000 0.307 146 I C -0.181 176.005 176.117 0.115 0.000 1.053 146 I CA -1.922 59.433 61.300 0.091 0.000 1.050 146 I CB 1.949 39.993 38.000 0.074 0.000 1.239 146 I HN 0.023 nan 8.210 nan 0.000 0.439 147 K N 3.522 124.019 120.400 0.161 0.000 2.201 147 K HA 0.673 4.992 4.320 -0.002 0.000 0.278 147 K C -1.577 175.163 176.600 0.234 0.000 1.027 147 K CA -0.394 56.028 56.287 0.225 0.000 0.909 147 K CB 1.468 34.135 32.500 0.279 0.000 1.062 147 K HN 0.613 nan 8.250 nan 0.000 0.465 148 V N 4.929 124.953 119.914 0.183 0.000 2.686 148 V HA 0.554 4.673 4.120 -0.002 0.000 0.306 148 V C -0.474 175.693 176.094 0.121 0.000 1.065 148 V CA -1.043 61.310 62.300 0.088 0.000 0.894 148 V CB 1.622 33.518 31.823 0.121 0.000 1.004 148 V HN 0.787 nan 8.190 nan 0.000 0.424 149 R N 1.758 122.290 120.500 0.053 0.000 2.939 149 R HA 0.853 5.192 4.340 -0.002 0.000 0.254 149 R C -0.364 175.978 176.300 0.069 0.000 1.123 149 R CA -0.597 55.579 56.100 0.126 0.000 1.020 149 R CB 2.256 32.694 30.300 0.230 0.000 1.206 149 R HN 0.902 nan 8.270 nan 0.000 0.491 150 S N -0.275 115.481 115.700 0.094 0.000 2.599 150 S HA 0.717 5.185 4.470 -0.002 0.000 0.287 150 S C -0.248 174.380 174.600 0.047 0.000 1.105 150 S CA -0.824 57.420 58.200 0.073 0.000 0.899 150 S CB 1.661 64.941 63.200 0.133 0.000 1.100 150 S HN 0.435 nan 8.310 nan 0.000 0.482 151 I N 1.561 122.120 120.570 -0.018 0.000 2.533 151 I HA 0.339 4.508 4.170 -0.002 0.000 0.290 151 I C -1.058 174.934 176.117 -0.209 0.000 1.056 151 I CA -0.826 60.445 61.300 -0.048 0.000 1.057 151 I CB 1.880 39.883 38.000 0.005 0.000 1.240 151 I HN 0.496 nan 8.210 nan 0.000 0.423 152 L N 5.186 126.278 121.223 -0.218 0.000 2.276 152 L HA 0.408 4.747 4.340 -0.002 0.000 0.286 152 L C -0.533 176.259 176.870 -0.131 0.000 1.061 152 L CA -0.540 54.114 54.840 -0.310 0.000 0.807 152 L CB 1.317 43.238 42.059 -0.231 0.000 1.177 152 L HN 0.618 nan 8.230 nan 0.000 0.429 153 C N 2.344 121.589 119.300 -0.093 0.000 2.369 153 C HA 0.362 4.820 4.460 -0.002 0.000 0.358 153 C C 0.779 175.841 174.990 0.119 0.000 1.274 153 C CA -0.883 58.169 59.018 0.056 0.000 1.935 153 C CB 0.290 28.101 27.740 0.118 0.000 2.431 153 C HN 0.800 nan 8.230 nan 0.000 0.545 154 C N 4.913 124.294 119.300 0.135 0.000 2.459 154 C HA 0.542 5.000 4.460 -0.002 0.000 0.374 154 C C 0.317 175.388 174.990 0.135 0.000 1.241 154 C CA -0.471 58.651 59.018 0.172 0.000 2.352 154 C CB 0.198 28.038 27.740 0.167 0.000 2.490 154 C HN 0.754 nan 8.230 nan 0.000 0.583 155 M N 2.446 122.165 119.600 0.199 0.000 2.227 155 M HA 0.316 4.795 4.480 -0.002 0.000 0.335 155 M C 1.119 177.519 176.300 0.167 0.000 1.053 155 M CA -0.159 55.224 55.300 0.138 0.000 0.973 155 M CB 1.230 33.929 32.600 0.165 0.000 1.623 155 M HN 0.749 nan 8.290 nan 0.000 0.434 156 R N 0.444 120.988 120.500 0.072 0.000 2.133 156 R HA -0.215 4.124 4.340 -0.002 0.000 0.247 156 R C 1.836 178.389 176.300 0.422 0.000 1.151 156 R CA 1.645 57.856 56.100 0.186 0.000 0.971 156 R CB -0.265 30.064 30.300 0.049 0.000 0.866 156 R HN 0.644 nan 8.270 nan 0.000 0.447 157 H N -0.285 118.864 119.070 0.131 0.000 2.470 157 H HA 0.046 4.601 4.556 -0.002 0.000 0.289 157 H C 0.253 175.490 175.328 -0.152 0.000 1.033 157 H CA 0.774 56.839 56.048 0.028 0.000 1.331 157 H CB 0.628 30.337 29.762 -0.088 0.000 1.414 157 H HN 0.043 nan 8.280 nan 0.000 0.545 158 Q N 1.141 120.770 119.800 -0.285 0.000 2.788 158 Q HA 0.182 4.521 4.340 -0.002 0.000 0.285 158 Q C -1.966 173.814 176.000 -0.365 0.000 1.063 158 Q CA -1.942 53.489 55.803 -0.620 0.000 0.958 158 Q CB 1.377 29.293 28.738 -1.369 0.000 1.211 158 Q HN 0.446 nan 8.270 nan 0.000 0.478 159 P HA -0.145 nan 4.420 nan 0.000 0.221 159 P C 1.165 178.352 177.300 -0.189 0.000 1.145 159 P CA 1.048 63.917 63.100 -0.385 0.000 0.795 159 P CB 0.222 31.566 31.700 -0.594 0.000 0.775 160 S N -2.674 112.880 115.700 -0.243 0.000 2.474 160 S HA -0.112 4.357 4.470 -0.002 0.000 0.235 160 S C 1.526 176.186 174.600 0.100 0.000 0.997 160 S CA 0.389 58.524 58.200 -0.108 0.000 0.949 160 S CB -1.051 62.054 63.200 -0.158 0.000 0.766 160 S HN 0.113 nan 8.310 nan 0.000 0.517 161 W N 1.961 123.161 121.300 -0.167 0.000 2.812 161 W HA 0.428 5.087 4.660 -0.002 0.000 0.263 161 W C 2.474 178.913 176.519 -0.134 0.000 1.284 161 W CA -0.761 56.407 57.345 -0.294 0.000 1.430 161 W CB -1.328 27.745 29.460 -0.645 0.000 1.088 161 W HN 0.279 nan 8.180 nan 0.000 0.623 162 S N 1.405 117.229 115.700 0.206 0.000 2.372 162 S HA -0.221 4.248 4.470 -0.002 0.000 0.227 162 S C 1.942 176.630 174.600 0.147 0.000 1.044 162 S CA 1.588 59.918 58.200 0.216 0.000 1.050 162 S CB -0.813 62.584 63.200 0.329 0.000 0.901 162 S HN 0.186 nan 8.310 nan 0.000 0.447 163 L N 0.971 122.264 121.223 0.116 0.000 2.191 163 L HA -0.098 4.241 4.340 -0.002 0.000 0.212 163 L C 2.643 179.563 176.870 0.083 0.000 1.103 163 L CA 1.190 56.078 54.840 0.081 0.000 0.769 163 L CB -0.412 41.684 42.059 0.062 0.000 0.908 163 L HN 0.407 nan 8.230 nan 0.000 0.438 164 E N -0.014 120.261 120.200 0.126 0.000 2.170 164 E HA -0.124 4.225 4.350 -0.002 0.000 0.191 164 E C 2.230 178.915 176.600 0.141 0.000 0.981 164 E CA 0.573 57.055 56.400 0.137 0.000 0.830 164 E CB 0.314 30.137 29.700 0.205 0.000 0.775 164 E HN 0.244 nan 8.360 nan 0.000 0.470 165 V N 1.595 121.620 119.914 0.184 0.000 2.295 165 V HA -0.260 3.858 4.120 -0.002 0.000 0.246 165 V C 2.468 178.590 176.094 0.048 0.000 1.049 165 V CA 1.554 63.937 62.300 0.138 0.000 1.024 165 V CB -0.543 31.364 31.823 0.140 0.000 0.648 165 V HN 0.353 nan 8.190 nan 0.000 0.447 166 L N 0.339 121.576 121.223 0.023 0.000 2.043 166 L HA -0.180 4.159 4.340 -0.002 0.000 0.212 166 L C 2.436 179.302 176.870 -0.007 0.000 1.075 166 L CA 1.993 56.818 54.840 -0.026 0.000 0.752 166 L CB -0.891 41.146 42.059 -0.037 0.000 0.891 166 L HN 0.299 nan 8.230 nan 0.000 0.432 167 E N -0.657 119.555 120.200 0.020 0.000 2.150 167 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 167 E C 2.199 178.820 176.600 0.034 0.000 0.985 167 E CA 0.814 57.225 56.400 0.017 0.000 0.814 167 E CB -0.339 29.375 29.700 0.023 0.000 0.752 167 E HN 0.343 nan 8.360 nan 0.000 0.466 168 L N 0.228 121.493 121.223 0.070 0.000 2.156 168 L HA -0.111 4.228 4.340 -0.002 0.000 0.208 168 L C 2.352 179.332 176.870 0.184 0.000 1.095 168 L CA 0.968 55.904 54.840 0.161 0.000 0.770 168 L CB -1.066 41.059 42.059 0.110 0.000 0.914 168 L HN 0.163 nan 8.230 nan 0.000 0.439 169 C N -0.670 118.672 119.300 0.070 0.000 2.453 169 C HA -0.138 4.320 4.460 -0.002 0.000 0.277 169 C C 2.684 177.689 174.990 0.025 0.000 1.262 169 C CA 0.308 59.350 59.018 0.039 0.000 1.718 169 C CB -0.585 27.136 27.740 -0.033 0.000 2.031 169 C HN 0.477 nan 8.230 nan 0.000 0.480 170 K N 1.242 121.637 120.400 -0.010 0.000 2.009 170 K HA -0.222 4.097 4.320 -0.002 0.000 0.210 170 K C 2.157 178.723 176.600 -0.057 0.000 1.049 170 K CA 1.610 57.875 56.287 -0.037 0.000 0.929 170 K CB -0.296 32.178 32.500 -0.044 0.000 0.714 170 K HN 0.482 nan 8.250 nan 0.000 0.440 171 K N 0.263 120.611 120.400 -0.087 0.000 2.097 171 K HA -0.153 4.165 4.320 -0.002 0.000 0.206 171 K C 0.892 177.265 176.600 -0.379 0.000 1.049 171 K CA 1.411 57.551 56.287 -0.244 0.000 0.933 171 K CB 0.055 32.364 32.500 -0.317 0.000 0.717 171 K HN 0.149 nan 8.250 nan 0.000 0.442 172 Y N 1.088 121.385 120.300 -0.004 0.000 2.571 172 Y HA 0.200 4.749 4.550 -0.002 0.000 0.275 172 Y C -0.013 175.897 175.900 0.015 0.000 1.179 172 Y CA -0.843 57.263 58.100 0.010 0.000 1.242 172 Y CB -0.045 38.425 38.460 0.017 0.000 1.126 172 Y HN 0.030 nan 8.280 nan 0.000 0.524 173 N N 2.226 120.973 118.700 0.079 0.000 2.315 173 N HA -0.131 4.608 4.740 -0.002 0.000 0.270 173 N C 0.622 176.181 175.510 0.082 0.000 1.329 173 N CA 1.059 54.146 53.050 0.061 0.000 0.860 173 N CB 0.354 38.846 38.487 0.008 0.000 1.095 173 N HN 0.405 nan 8.380 nan 0.000 0.487 174 Q N 0.600 120.465 119.800 0.108 0.000 2.264 174 Q HA -0.279 4.060 4.340 -0.002 0.000 0.207 174 Q C -0.502 175.571 176.000 0.121 0.000 0.702 174 Q CA 1.386 57.260 55.803 0.118 0.000 1.411 174 Q CB -1.195 27.602 28.738 0.098 0.000 1.717 174 Q HN 0.699 nan 8.270 nan 0.000 0.683 175 K N 1.089 121.572 120.400 0.138 0.000 3.165 175 K HA 0.157 4.476 4.320 -0.002 0.000 0.259 175 K C 0.929 177.640 176.600 0.185 0.000 1.282 175 K CA 0.758 57.142 56.287 0.161 0.000 1.259 175 K CB 0.113 32.726 32.500 0.187 0.000 1.546 175 K HN 0.407 nan 8.250 nan 0.000 0.384 176 T N -3.378 111.266 114.554 0.149 0.000 10.068 176 T HA -0.190 4.159 4.350 -0.002 0.000 0.348 176 T C 0.252 175.034 174.700 0.136 0.000 1.887 176 T CA 0.986 63.168 62.100 0.137 0.000 3.059 176 T CB -1.295 67.643 68.868 0.117 0.000 2.181 176 T HN 0.071 nan 8.240 nan 0.000 0.815 177 V N 3.842 123.840 119.914 0.140 0.000 2.427 177 V HA 0.548 4.667 4.120 -0.002 0.000 0.268 177 V C 1.877 178.043 176.094 0.120 0.000 1.046 177 V CA 0.267 62.634 62.300 0.111 0.000 0.970 177 V CB 1.168 33.051 31.823 0.100 0.000 1.001 177 V HN 0.882 nan 8.190 nan 0.000 0.476 178 V N 1.912 121.908 119.914 0.137 0.000 3.645 178 V HA 0.819 4.938 4.120 -0.002 0.000 0.275 178 V C 0.527 176.700 176.094 0.132 0.000 1.356 178 V CA 0.717 63.132 62.300 0.192 0.000 1.051 178 V CB 0.095 32.092 31.823 0.289 0.000 0.828 178 V HN 0.926 nan 8.190 nan 0.000 0.441 179 A N 0.299 123.144 122.820 0.042 0.000 2.564 179 A HA 0.810 5.129 4.320 -0.002 0.000 0.291 179 A C -1.198 176.338 177.584 -0.080 0.000 1.102 179 A CA -0.410 51.568 52.037 -0.099 0.000 0.660 179 A CB 1.671 20.563 19.000 -0.181 0.000 1.283 179 A HN 0.389 nan 8.150 nan 0.000 0.430 180 M N 1.054 120.576 119.600 -0.130 0.000 2.456 180 M HA 0.607 5.085 4.480 -0.002 0.000 0.324 180 M C -1.556 174.740 176.300 -0.008 0.000 1.124 180 M CA -0.373 54.859 55.300 -0.114 0.000 0.959 180 M CB 1.751 34.199 32.600 -0.253 0.000 1.692 180 M HN 0.876 nan 8.290 nan 0.000 0.444 181 D N 2.845 123.287 120.400 0.070 0.000 2.497 181 D HA 0.608 5.246 4.640 -0.002 0.000 0.243 181 D C -1.983 174.466 176.300 0.249 0.000 1.039 181 D CA -0.429 53.688 54.000 0.194 0.000 1.052 181 D CB 2.012 42.904 40.800 0.155 0.000 1.344 181 D HN 0.535 nan 8.370 nan 0.000 0.553 182 L N 1.734 123.120 121.223 0.273 0.000 2.442 182 L HA 0.795 5.133 4.340 -0.002 0.000 0.261 182 L C -1.088 175.860 176.870 0.130 0.000 1.000 182 L CA -0.276 54.638 54.840 0.123 0.000 0.882 182 L CB 0.500 42.546 42.059 -0.021 0.000 1.207 182 L HN 0.504 nan 8.230 nan 0.000 0.443 183 A N 2.631 125.476 122.820 0.041 0.000 2.312 183 A HA 1.052 5.370 4.320 -0.002 0.000 0.310 183 A C 0.484 177.982 177.584 -0.144 0.000 1.139 183 A CA -0.001 51.920 52.037 -0.192 0.000 0.886 183 A CB 0.847 19.779 19.000 -0.113 0.000 1.350 183 A HN 1.656 nan 8.150 nan 0.000 0.479 184 G N -0.712 107.978 108.800 -0.184 0.000 2.378 184 G HA2 0.106 4.065 3.960 -0.002 0.000 0.198 184 G HA3 0.106 4.065 3.960 -0.002 0.000 0.198 184 G C -1.030 173.848 174.900 -0.037 0.000 1.223 184 G CA 0.038 45.086 45.100 -0.087 0.000 1.088 184 G HN 0.979 nan 8.290 nan 0.000 0.530 185 D N 0.837 121.233 120.400 -0.006 0.000 2.402 185 D HA 0.310 4.948 4.640 -0.002 0.000 0.235 185 D C 1.332 177.640 176.300 0.014 0.000 1.226 185 D CA 0.044 54.054 54.000 0.017 0.000 0.918 185 D CB 0.856 41.663 40.800 0.010 0.000 1.043 185 D HN 0.505 nan 8.370 nan 0.000 0.506 186 E N 1.570 121.775 120.200 0.009 0.000 2.409 186 E HA -0.142 4.207 4.350 -0.002 0.000 0.198 186 E C 1.237 177.827 176.600 -0.017 0.000 1.024 186 E CA 0.858 57.252 56.400 -0.011 0.000 0.861 186 E CB 0.396 30.095 29.700 -0.002 0.000 0.788 186 E HN 0.570 nan 8.360 nan 0.000 0.521 187 T N -1.491 113.064 114.554 0.002 0.000 3.023 187 T HA 0.033 4.382 4.350 -0.002 0.000 0.266 187 T C 1.174 175.881 174.700 0.011 0.000 1.093 187 T CA -0.098 62.003 62.100 0.002 0.000 1.129 187 T CB -0.255 68.620 68.868 0.011 0.000 0.899 187 T HN 0.041 nan 8.240 nan 0.000 0.491 188 I N 3.027 123.614 120.570 0.028 0.000 2.849 188 I HA 0.001 4.170 4.170 -0.002 0.000 0.288 188 I C 0.839 176.972 176.117 0.027 0.000 1.156 188 I CA 0.154 61.495 61.300 0.069 0.000 1.394 188 I CB -0.182 37.901 38.000 0.139 0.000 1.462 188 I HN 0.395 nan 8.210 nan 0.000 0.587 189 E N 5.648 125.869 120.200 0.035 0.000 2.765 189 E HA -0.118 4.230 4.350 -0.002 0.000 0.256 189 E C 1.286 177.876 176.600 -0.017 0.000 0.935 189 E CA 0.987 57.393 56.400 0.009 0.000 0.954 189 E CB 0.348 30.068 29.700 0.033 0.000 0.908 189 E HN 0.928 nan 8.360 nan 0.000 0.500 190 G N 3.175 111.909 108.800 -0.110 0.000 2.168 190 G HA2 -0.393 3.566 3.960 -0.002 0.000 0.263 190 G HA3 -0.393 3.566 3.960 -0.002 0.000 0.263 190 G C 0.955 175.418 174.900 -0.729 0.000 0.977 190 G CA 0.931 45.902 45.100 -0.215 0.000 0.659 190 G HN 0.671 nan 8.290 nan 0.000 0.533 191 S N -0.075 115.100 115.700 -0.875 0.000 2.400 191 S HA -0.077 4.392 4.470 -0.002 0.000 0.232 191 S C 2.250 176.372 174.600 -0.796 0.000 1.025 191 S CA 1.907 59.219 58.200 -1.480 0.000 0.993 191 S CB -0.340 62.589 63.200 -0.451 0.000 0.808 191 S HN 0.636 nan 8.310 nan 0.000 0.478 192 S N 1.441 116.880 115.700 -0.435 0.000 2.423 192 S HA 0.141 4.610 4.470 -0.002 0.000 0.231 192 S C 1.283 175.772 174.600 -0.184 0.000 1.014 192 S CA 0.703 58.753 58.200 -0.249 0.000 0.965 192 S CB -0.262 62.827 63.200 -0.185 0.000 0.785 192 S HN 0.292 nan 8.310 nan 0.000 0.495 193 L N 0.666 121.749 121.223 -0.234 0.000 2.607 193 L HA 0.368 4.707 4.340 -0.002 0.000 0.228 193 L C -0.363 176.529 176.870 0.038 0.000 1.123 193 L CA -0.072 54.717 54.840 -0.084 0.000 0.890 193 L CB -1.174 40.853 42.059 -0.054 0.000 1.103 193 L HN 0.146 nan 8.230 nan 0.000 0.468 194 F N 1.263 121.221 119.950 0.013 0.000 2.607 194 F HA 0.091 4.616 4.527 -0.002 0.000 0.374 194 F C -0.643 175.102 175.800 -0.091 0.000 1.104 194 F CA -2.206 55.739 58.000 -0.092 0.000 1.296 194 F CB -0.516 38.326 39.000 -0.263 0.000 1.085 194 F HN -0.046 nan 8.300 nan 0.000 0.584 195 P HA -0.190 nan 4.420 nan 0.000 0.215 195 P C 1.765 179.088 177.300 0.038 0.000 1.163 195 P CA 2.514 65.644 63.100 0.049 0.000 0.894 195 P CB 0.022 31.724 31.700 0.003 0.000 0.791 196 G N -1.389 107.391 108.800 -0.034 0.000 2.469 196 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.219 196 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.219 196 G C 1.211 176.173 174.900 0.102 0.000 1.150 196 G CA 1.326 46.410 45.100 -0.027 0.000 0.763 196 G HN 0.398 nan 8.290 nan 0.000 0.561 197 H N -0.727 118.437 119.070 0.157 0.000 2.276 197 H HA 0.002 4.557 4.556 -0.002 0.000 0.301 197 H C 2.828 178.291 175.328 0.225 0.000 1.073 197 H CA 0.674 56.839 56.048 0.196 0.000 1.311 197 H CB -0.089 29.744 29.762 0.119 0.000 1.379 197 H HN 0.170 nan 8.280 nan 0.000 0.494 198 V N 1.429 121.498 119.914 0.259 0.000 2.250 198 V HA -0.315 3.804 4.120 -0.002 0.000 0.250 198 V C 2.006 178.209 176.094 0.182 0.000 1.060 198 V CA 2.236 64.639 62.300 0.172 0.000 1.030 198 V CB -0.461 31.424 31.823 0.102 0.000 0.643 198 V HN 0.500 nan 8.190 nan 0.000 0.445 199 E N -0.096 120.189 120.200 0.141 0.000 2.150 199 E HA -0.146 4.203 4.350 -0.002 0.000 0.193 199 E C 2.261 178.925 176.600 0.108 0.000 0.985 199 E CA 1.153 57.614 56.400 0.102 0.000 0.814 199 E CB -0.335 29.404 29.700 0.066 0.000 0.752 199 E HN 0.634 nan 8.360 nan 0.000 0.466 200 A N 0.497 123.408 122.820 0.151 0.000 1.930 200 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 200 A C 1.742 179.328 177.584 0.003 0.000 1.175 200 A CA 1.104 53.194 52.037 0.089 0.000 0.627 200 A CB -0.583 18.498 19.000 0.136 0.000 0.815 200 A HN 0.227 nan 8.150 nan 0.000 0.443 201 Y N 0.326 120.654 120.300 0.048 0.000 2.220 201 Y HA -0.114 4.435 4.550 -0.002 0.000 0.291 201 Y C 2.446 178.353 175.900 0.012 0.000 1.129 201 Y CA 1.534 59.649 58.100 0.025 0.000 1.161 201 Y CB -0.321 38.156 38.460 0.029 0.000 0.997 201 Y HN 0.411 nan 8.280 nan 0.000 0.522 202 E N -0.795 119.493 120.200 0.147 0.000 2.171 202 E HA -0.206 4.143 4.350 -0.002 0.000 0.197 202 E C 2.332 178.949 176.600 0.029 0.000 0.997 202 E CA 1.084 57.532 56.400 0.078 0.000 0.810 202 E CB -0.433 29.308 29.700 0.069 0.000 0.738 202 E HN 0.572 nan 8.360 nan 0.000 0.467 203 G N 0.560 109.365 108.800 0.009 0.000 2.551 203 G HA2 0.018 3.977 3.960 -0.002 0.000 0.216 203 G HA3 0.018 3.977 3.960 -0.002 0.000 0.216 203 G C 1.591 176.455 174.900 -0.061 0.000 1.137 203 G CA 0.505 45.592 45.100 -0.022 0.000 0.798 203 G HN 0.298 nan 8.290 nan 0.000 0.536 204 A N 0.405 123.166 122.820 -0.099 0.000 1.897 204 A HA 0.152 4.471 4.320 -0.002 0.000 0.215 204 A C 2.537 180.055 177.584 -0.110 0.000 1.181 204 A CA 1.515 53.459 52.037 -0.154 0.000 0.620 204 A CB -0.536 18.299 19.000 -0.276 0.000 0.821 204 A HN 0.182 nan 8.150 nan 0.000 0.443 205 V N 1.542 121.423 119.914 -0.056 0.000 2.261 205 V HA -0.319 3.800 4.120 -0.002 0.000 0.246 205 V C 2.617 178.687 176.094 -0.040 0.000 1.047 205 V CA 2.497 64.777 62.300 -0.033 0.000 1.015 205 V CB -0.815 31.014 31.823 0.011 0.000 0.642 205 V HN 0.863 nan 8.190 nan 0.000 0.446 206 K N 0.298 120.679 120.400 -0.031 0.000 2.211 206 K HA -0.112 4.206 4.320 -0.002 0.000 0.203 206 K C 1.283 177.857 176.600 -0.045 0.000 1.050 206 K CA 1.835 58.104 56.287 -0.030 0.000 0.945 206 K CB -0.321 32.169 32.500 -0.018 0.000 0.732 206 K HN 0.470 nan 8.250 nan 0.000 0.451 207 N N 0.742 119.404 118.700 -0.062 0.000 2.235 207 N HA 0.049 4.787 4.740 -0.002 0.000 0.209 207 N C 0.065 175.514 175.510 -0.102 0.000 1.122 207 N CA 0.618 53.625 53.050 -0.072 0.000 0.845 207 N CB 1.099 39.545 38.487 -0.069 0.000 1.004 207 N HN 0.497 nan 8.380 nan 0.000 0.499 208 G N 1.749 110.477 108.800 -0.120 0.000 2.273 208 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.280 208 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.280 208 G C -0.110 174.621 174.900 -0.281 0.000 1.047 208 G CA -0.112 44.880 45.100 -0.179 0.000 0.869 208 G HN 0.236 nan 8.290 nan 0.000 0.502 209 I N 1.628 122.045 120.570 -0.255 0.000 2.315 209 I HA 0.269 4.438 4.170 -0.002 0.000 0.291 209 I C 1.060 176.961 176.117 -0.360 0.000 1.006 209 I CA -1.265 59.862 61.300 -0.288 0.000 1.265 209 I CB 0.496 38.376 38.000 -0.199 0.000 1.387 209 I HN 0.144 nan 8.210 nan 0.000 0.475 210 H N 6.621 125.485 119.070 -0.344 0.000 2.998 210 H HA 0.158 4.713 4.556 -0.002 0.000 0.353 210 H C 0.009 174.988 175.328 -0.581 0.000 1.099 210 H CA 0.521 56.186 56.048 -0.640 0.000 1.393 210 H CB 0.627 29.597 29.762 -1.320 0.000 1.343 210 H HN 0.377 nan 8.280 nan 0.000 0.609 211 R N 0.530 120.818 120.500 -0.354 0.000 2.532 211 R HA 0.356 4.695 4.340 -0.002 0.000 0.297 211 R C -0.409 175.977 176.300 0.143 0.000 0.984 211 R CA -0.525 55.533 56.100 -0.069 0.000 0.884 211 R CB 2.187 32.565 30.300 0.131 0.000 1.182 211 R HN 0.533 nan 8.270 nan 0.000 0.442 212 T N 1.263 115.960 114.554 0.239 0.000 2.906 212 T HA 0.724 5.073 4.350 -0.002 0.000 0.295 212 T C -1.425 173.431 174.700 0.260 0.000 1.061 212 T CA -0.597 61.680 62.100 0.295 0.000 1.000 212 T CB 1.439 70.510 68.868 0.338 0.000 1.103 212 T HN 0.208 nan 8.240 nan 0.000 0.486 213 V N 3.799 123.820 119.914 0.180 0.000 2.752 213 V HA 0.336 4.455 4.120 -0.002 0.000 0.302 213 V C -1.088 175.097 176.094 0.153 0.000 1.133 213 V CA -0.994 61.395 62.300 0.149 0.000 0.919 213 V CB 1.764 33.592 31.823 0.007 0.000 1.026 213 V HN 1.014 nan 8.190 nan 0.000 0.429 214 H N 2.820 121.960 119.070 0.117 0.000 2.848 214 H HA 0.713 5.268 4.556 -0.002 0.000 0.317 214 H C 0.334 175.695 175.328 0.056 0.000 1.046 214 H CA 1.145 57.280 56.048 0.145 0.000 1.470 214 H CB 1.079 30.952 29.762 0.186 0.000 1.483 214 H HN 1.046 nan 8.280 nan 0.000 0.548 215 A N 1.478 124.384 122.820 0.143 0.000 2.594 215 A HA 0.521 4.840 4.320 -0.002 0.000 0.296 215 A C 0.786 178.391 177.584 0.036 0.000 1.056 215 A CA -0.298 51.776 52.037 0.063 0.000 0.693 215 A CB 0.624 19.649 19.000 0.042 0.000 1.278 215 A HN 1.081 nan 8.150 nan 0.000 0.408 216 G N 0.527 109.325 108.800 -0.004 0.000 2.155 216 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.257 216 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.257 216 G C 0.755 175.631 174.900 -0.039 0.000 0.983 216 G CA 1.418 46.515 45.100 -0.006 0.000 0.676 216 G HN 1.203 nan 8.290 nan 0.000 0.528 217 E N -0.424 119.746 120.200 -0.050 0.000 2.016 217 E HA 0.082 4.431 4.350 -0.002 0.000 0.190 217 E C 2.494 179.083 176.600 -0.018 0.000 0.985 217 E CA 2.278 58.717 56.400 0.064 0.000 0.802 217 E CB -0.046 29.726 29.700 0.120 0.000 0.762 217 E HN 0.987 nan 8.360 nan 0.000 0.448 218 V N -3.030 116.773 119.914 -0.185 0.000 3.485 218 V HA 0.472 4.590 4.120 -0.002 0.000 0.280 218 V C 0.782 176.635 176.094 -0.401 0.000 1.495 218 V CA 0.086 62.215 62.300 -0.285 0.000 1.018 218 V CB 0.333 32.123 31.823 -0.055 0.000 0.818 218 V HN 0.187 nan 8.190 nan 0.000 0.436 219 G N 1.481 110.084 108.800 -0.327 0.000 2.588 219 G HA2 0.504 4.463 3.960 -0.002 0.000 0.281 219 G HA3 0.504 4.463 3.960 -0.002 0.000 0.281 219 G C 0.126 174.909 174.900 -0.195 0.000 1.236 219 G CA 0.386 45.369 45.100 -0.195 0.000 0.969 219 G HN 0.801 nan 8.290 nan 0.000 0.504 220 S N -0.443 115.235 115.700 -0.037 0.000 2.713 220 S HA 0.403 4.872 4.470 -0.002 0.000 0.277 220 S C -1.691 172.954 174.600 0.076 0.000 1.168 220 S CA -0.945 57.291 58.200 0.061 0.000 0.994 220 S CB 1.864 65.097 63.200 0.054 0.000 1.054 220 S HN 0.192 nan 8.310 nan 0.000 0.555 221 P HA -0.119 nan 4.420 nan 0.000 0.216 221 P C 1.384 178.727 177.300 0.072 0.000 1.150 221 P CA 1.498 64.659 63.100 0.102 0.000 0.843 221 P CB -0.008 31.750 31.700 0.096 0.000 0.787 222 E N -0.430 119.799 120.200 0.049 0.000 2.204 222 E HA -0.134 4.214 4.350 -0.002 0.000 0.195 222 E C 1.639 178.246 176.600 0.012 0.000 0.990 222 E CA 1.005 57.422 56.400 0.029 0.000 0.821 222 E CB -0.988 28.723 29.700 0.019 0.000 0.750 222 E HN -0.027 nan 8.360 nan 0.000 0.477 223 V N -0.361 119.557 119.914 0.007 0.000 2.358 223 V HA -0.208 3.911 4.120 -0.002 0.000 0.246 223 V C 2.322 178.415 176.094 -0.002 0.000 1.047 223 V CA 1.457 63.748 62.300 -0.016 0.000 1.035 223 V CB -0.335 31.471 31.823 -0.029 0.000 0.658 223 V HN 0.203 nan 8.190 nan 0.000 0.452 224 V N 0.406 120.341 119.914 0.036 0.000 2.307 224 V HA -0.263 3.856 4.120 -0.002 0.000 0.245 224 V C 2.555 178.677 176.094 0.047 0.000 1.045 224 V CA 2.391 64.728 62.300 0.063 0.000 1.024 224 V CB -0.878 31.023 31.823 0.130 0.000 0.651 224 V HN 0.521 nan 8.190 nan 0.000 0.449 225 R N 0.421 120.950 120.500 0.049 0.000 2.105 225 R HA -0.219 4.120 4.340 -0.002 0.000 0.239 225 R C 2.195 178.503 176.300 0.012 0.000 1.135 225 R CA 2.129 58.253 56.100 0.039 0.000 0.967 225 R CB -0.196 30.129 30.300 0.041 0.000 0.861 225 R HN 0.660 nan 8.270 nan 0.000 0.442 226 E N -0.143 120.053 120.200 -0.006 0.000 2.152 226 E HA -0.094 4.255 4.350 -0.002 0.000 0.192 226 E C 1.995 178.560 176.600 -0.057 0.000 0.983 226 E CA 0.835 57.216 56.400 -0.031 0.000 0.818 226 E CB -0.051 29.620 29.700 -0.047 0.000 0.758 226 E HN 0.473 nan 8.360 nan 0.000 0.467 227 A N 1.137 123.921 122.820 -0.061 0.000 1.877 227 A HA -0.154 4.165 4.320 -0.002 0.000 0.216 227 A C 2.504 180.054 177.584 -0.057 0.000 1.186 227 A CA 1.293 53.273 52.037 -0.094 0.000 0.620 227 A CB -0.690 18.276 19.000 -0.057 0.000 0.822 227 A HN 0.111 nan 8.150 nan 0.000 0.443 228 V N 0.496 120.400 119.914 -0.015 0.000 2.283 228 V HA -0.180 3.939 4.120 -0.002 0.000 0.243 228 V C 2.026 178.125 176.094 0.008 0.000 1.039 228 V CA 2.275 64.577 62.300 0.004 0.000 1.016 228 V CB -0.729 31.103 31.823 0.014 0.000 0.650 228 V HN 0.511 nan 8.190 nan 0.000 0.449 229 D N -0.610 119.793 120.400 0.006 0.000 2.249 229 D HA 0.078 4.716 4.640 -0.002 0.000 0.205 229 D C 1.939 178.243 176.300 0.007 0.000 0.962 229 D CA 0.983 54.989 54.000 0.010 0.000 0.860 229 D CB 0.245 41.053 40.800 0.013 0.000 0.955 229 D HN 0.409 nan 8.370 nan 0.000 0.505 230 I N -0.413 120.151 120.570 -0.010 0.000 3.039 230 I HA -0.060 4.109 4.170 -0.002 0.000 0.270 230 I C 1.450 177.562 176.117 -0.008 0.000 1.150 230 I CA 0.178 61.473 61.300 -0.008 0.000 1.448 230 I CB 0.407 38.396 38.000 -0.018 0.000 1.197 230 I HN -0.105 nan 8.210 nan 0.000 0.450 231 L N 0.634 121.820 121.223 -0.062 0.000 2.446 231 L HA 0.100 4.439 4.340 -0.002 0.000 0.219 231 L C 0.650 177.559 176.870 0.065 0.000 1.116 231 L CA 0.720 55.495 54.840 -0.108 0.000 0.844 231 L CB -0.522 41.255 42.059 -0.470 0.000 0.970 231 L HN 0.134 nan 8.230 nan 0.000 0.457 232 K N -0.102 120.326 120.400 0.047 0.000 3.161 232 K HA -0.141 4.178 4.320 -0.002 0.000 0.270 232 K C 0.136 176.806 176.600 0.116 0.000 1.115 232 K CA 0.831 57.167 56.287 0.082 0.000 0.789 232 K CB -2.979 29.580 32.500 0.098 0.000 1.256 232 K HN 0.454 nan 8.250 nan 0.000 0.492 233 T N -0.781 113.828 114.554 0.092 0.000 2.932 233 T HA 0.144 4.493 4.350 -0.002 0.000 0.312 233 T C 1.567 176.342 174.700 0.125 0.000 1.071 233 T CA -0.243 61.938 62.100 0.136 0.000 1.128 233 T CB 1.076 70.001 68.868 0.096 0.000 0.984 233 T HN 0.219 nan 8.240 nan 0.000 0.549 234 E N 0.829 121.143 120.200 0.189 0.000 2.340 234 E HA 0.072 4.421 4.350 -0.002 0.000 0.194 234 E C 0.573 177.290 176.600 0.196 0.000 0.996 234 E CA 0.413 56.944 56.400 0.219 0.000 0.869 234 E CB 0.374 30.292 29.700 0.363 0.000 0.835 234 E HN 0.493 nan 8.360 nan 0.000 0.493 235 R N 0.280 120.912 120.500 0.220 0.000 2.774 235 R HA 0.503 4.842 4.340 -0.002 0.000 0.272 235 R C -1.253 175.087 176.300 0.066 0.000 1.000 235 R CA -0.732 55.444 56.100 0.127 0.000 0.906 235 R CB 2.446 32.870 30.300 0.207 0.000 1.227 235 R HN -0.178 nan 8.270 nan 0.000 0.468 236 V N 1.166 121.055 119.914 -0.041 0.000 2.357 236 V HA 0.394 4.513 4.120 -0.002 0.000 0.284 236 V C 0.444 176.562 176.094 0.042 0.000 1.018 236 V CA -0.731 61.567 62.300 -0.003 0.000 0.841 236 V CB 1.595 33.400 31.823 -0.031 0.000 0.991 236 V HN 0.937 nan 8.190 nan 0.000 0.437 237 G N 3.324 112.155 108.800 0.052 0.000 2.364 237 G HA2 0.530 4.489 3.960 -0.002 0.000 0.267 237 G HA3 0.530 4.489 3.960 -0.002 0.000 0.267 237 G C 0.766 175.620 174.900 -0.076 0.000 1.233 237 G CA 0.827 45.934 45.100 0.012 0.000 0.885 237 G HN 1.647 nan 8.290 nan 0.000 0.490 238 A N 2.525 125.202 122.820 -0.238 0.000 2.574 238 A HA 0.101 4.420 4.320 -0.002 0.000 0.314 238 A C 2.627 179.862 177.584 -0.582 0.000 1.995 238 A CA 2.322 53.989 52.037 -0.618 0.000 1.012 238 A CB -1.592 17.119 19.000 -0.482 0.000 1.432 238 A HN 2.824 nan 8.150 nan 0.000 0.667 239 G N -2.511 106.130 108.800 -0.265 0.000 2.175 239 G HA2 -0.354 3.604 3.960 -0.002 0.000 0.265 239 G HA3 -0.354 3.604 3.960 -0.002 0.000 0.265 239 G C 0.707 175.627 174.900 0.033 0.000 0.979 239 G CA 1.576 46.717 45.100 0.068 0.000 0.663 239 G HN 1.846 nan 8.290 nan 0.000 0.533 240 Y N -0.434 119.967 120.300 0.169 0.000 2.241 240 Y HA -0.082 4.467 4.550 -0.002 0.000 0.286 240 Y C 2.486 178.359 175.900 -0.044 0.000 1.166 240 Y CA 1.680 59.762 58.100 -0.031 0.000 1.203 240 Y CB -0.780 37.637 38.460 -0.071 0.000 0.977 240 Y HN 0.497 nan 8.280 nan 0.000 0.529 241 H N -1.062 118.050 119.070 0.070 0.000 2.555 241 H HA -0.009 4.546 4.556 -0.002 0.000 0.269 241 H C 1.898 177.239 175.328 0.022 0.000 0.988 241 H CA 1.094 57.165 56.048 0.038 0.000 1.178 241 H CB -0.459 29.335 29.762 0.054 0.000 1.373 241 H HN 0.267 nan 8.280 nan 0.000 0.588 242 T N 1.119 115.752 114.554 0.132 0.000 2.788 242 T HA -0.130 4.219 4.350 -0.002 0.000 0.268 242 T C 2.069 176.784 174.700 0.025 0.000 1.044 242 T CA 1.363 63.543 62.100 0.134 0.000 1.139 242 T CB -0.289 68.727 68.868 0.247 0.000 0.867 242 T HN 0.620 nan 8.240 nan 0.000 0.454 243 I N -0.021 120.438 120.570 -0.186 0.000 3.164 243 I HA 0.017 4.186 4.170 -0.002 0.000 0.278 243 I C 1.531 177.586 176.117 -0.104 0.000 1.320 243 I CA 1.302 62.416 61.300 -0.310 0.000 1.422 243 I CB -0.511 37.187 38.000 -0.503 0.000 1.066 243 I HN 0.200 nan 8.210 nan 0.000 0.503 244 E N 0.827 121.001 120.200 -0.044 0.000 2.478 244 E HA -0.023 4.325 4.350 -0.002 0.000 0.194 244 E C 0.059 176.682 176.600 0.037 0.000 1.045 244 E CA 0.147 56.540 56.400 -0.012 0.000 0.868 244 E CB 0.202 29.896 29.700 -0.010 0.000 0.885 244 E HN 0.407 nan 8.360 nan 0.000 0.505 245 D N 0.690 121.134 120.400 0.072 0.000 2.404 245 D HA 0.027 4.666 4.640 -0.002 0.000 0.267 245 D C 0.698 177.080 176.300 0.137 0.000 1.194 245 D CA -0.121 53.935 54.000 0.094 0.000 0.910 245 D CB 0.551 41.413 40.800 0.103 0.000 1.090 245 D HN -0.181 nan 8.370 nan 0.000 0.511 246 E N 1.858 122.132 120.200 0.123 0.000 2.108 246 E HA -0.258 4.091 4.350 -0.002 0.000 0.203 246 E C 1.677 178.371 176.600 0.156 0.000 1.022 246 E CA 1.497 57.992 56.400 0.159 0.000 0.823 246 E CB -0.129 29.636 29.700 0.109 0.000 0.744 246 E HN 0.620 nan 8.360 nan 0.000 0.456 247 A N 1.061 123.947 122.820 0.109 0.000 1.858 247 A HA -0.178 4.140 4.320 -0.002 0.000 0.216 247 A C 2.313 179.960 177.584 0.104 0.000 1.190 247 A CA 1.605 53.694 52.037 0.086 0.000 0.617 247 A CB -0.776 18.264 19.000 0.065 0.000 0.827 247 A HN 0.258 nan 8.150 nan 0.000 0.443 248 L N -1.589 119.712 121.223 0.129 0.000 2.012 248 L HA -0.191 4.147 4.340 -0.002 0.000 0.210 248 L C 2.330 179.332 176.870 0.220 0.000 1.073 248 L CA 2.484 57.414 54.840 0.150 0.000 0.748 248 L CB -0.913 41.237 42.059 0.151 0.000 0.891 248 L HN 0.531 nan 8.230 nan 0.000 0.431 249 Y N 0.852 121.219 120.300 0.113 0.000 2.070 249 Y HA -0.303 4.246 4.550 -0.002 0.000 0.280 249 Y C 2.402 178.378 175.900 0.126 0.000 1.148 249 Y CA 2.210 60.395 58.100 0.141 0.000 1.125 249 Y CB -0.970 37.561 38.460 0.118 0.000 0.975 249 Y HN 0.424 nan 8.280 nan 0.000 0.492 250 N N -0.239 118.417 118.700 -0.073 0.000 2.137 250 N HA -0.237 4.502 4.740 -0.002 0.000 0.190 250 N C 2.024 177.481 175.510 -0.089 0.000 1.017 250 N CA 1.464 54.413 53.050 -0.168 0.000 0.859 250 N CB -0.310 38.140 38.487 -0.062 0.000 1.002 250 N HN 0.338 nan 8.380 nan 0.000 0.428 251 R N 0.338 120.834 120.500 -0.006 0.000 2.148 251 R HA -0.015 4.324 4.340 -0.002 0.000 0.223 251 R C 1.386 177.695 176.300 0.016 0.000 1.088 251 R CA 0.767 56.873 56.100 0.010 0.000 0.985 251 R CB 0.009 30.329 30.300 0.035 0.000 0.880 251 R HN 0.128 nan 8.270 nan 0.000 0.451 252 L N 0.411 121.665 121.223 0.051 0.000 2.179 252 L HA -0.031 4.308 4.340 -0.002 0.000 0.208 252 L C 1.960 178.846 176.870 0.027 0.000 1.096 252 L CA 0.945 55.827 54.840 0.069 0.000 0.779 252 L CB -0.521 41.671 42.059 0.221 0.000 0.922 252 L HN 0.190 nan 8.230 nan 0.000 0.443 253 L N 0.075 121.276 121.223 -0.037 0.000 2.017 253 L HA -0.226 4.113 4.340 -0.002 0.000 0.208 253 L C 2.664 179.502 176.870 -0.053 0.000 1.073 253 L CA 1.791 56.573 54.840 -0.096 0.000 0.745 253 L CB -0.951 40.917 42.059 -0.319 0.000 0.894 253 L HN 0.333 nan 8.230 nan 0.000 0.432 254 K N 0.364 120.732 120.400 -0.052 0.000 2.009 254 K HA -0.228 4.091 4.320 -0.002 0.000 0.210 254 K C 1.623 178.214 176.600 -0.014 0.000 1.049 254 K CA 2.078 58.348 56.287 -0.028 0.000 0.929 254 K CB -0.532 31.954 32.500 -0.022 0.000 0.714 254 K HN 0.489 nan 8.250 nan 0.000 0.440 255 E N 0.846 121.039 120.200 -0.011 0.000 2.463 255 E HA -0.123 4.226 4.350 -0.002 0.000 0.201 255 E C 0.101 176.693 176.600 -0.012 0.000 1.045 255 E CA 0.190 56.586 56.400 -0.008 0.000 0.872 255 E CB -0.433 29.263 29.700 -0.008 0.000 0.797 255 E HN 0.466 nan 8.360 nan 0.000 0.538 256 N N 0.694 119.384 118.700 -0.015 0.000 2.758 256 N HA -0.193 4.545 4.740 -0.002 0.000 0.248 256 N C -0.431 175.055 175.510 -0.039 0.000 1.076 256 N CA -0.191 52.853 53.050 -0.011 0.000 0.696 256 N CB -0.625 37.863 38.487 0.002 0.000 0.979 256 N HN 0.085 nan 8.380 nan 0.000 0.550 257 M N 1.719 121.255 119.600 -0.107 0.000 2.248 257 M HA 0.031 4.509 4.480 -0.002 0.000 0.345 257 M C 0.101 176.183 176.300 -0.363 0.000 1.243 257 M CA 0.361 55.508 55.300 -0.255 0.000 1.090 257 M CB 0.189 32.531 32.600 -0.429 0.000 1.683 257 M HN 0.228 nan 8.290 nan 0.000 0.450 258 H N 4.327 123.189 119.070 -0.347 0.000 2.580 258 H HA 0.413 4.967 4.556 -0.002 0.000 0.322 258 H C -1.646 173.454 175.328 -0.381 0.000 1.082 258 H CA 0.057 55.952 56.048 -0.254 0.000 1.383 258 H CB 0.236 29.913 29.762 -0.141 0.000 1.450 258 H HN 0.593 nan 8.280 nan 0.000 0.505 259 F N 3.128 122.737 119.950 -0.568 0.000 2.388 259 F HA 0.214 4.740 4.527 -0.002 0.000 0.358 259 F C 0.310 175.896 175.800 -0.356 0.000 1.122 259 F CA -0.742 57.045 58.000 -0.355 0.000 1.056 259 F CB 1.177 39.975 39.000 -0.337 0.000 1.155 259 F HN 0.564 nan 8.300 nan 0.000 0.461 260 E N 3.258 123.443 120.200 -0.025 0.000 1.865 260 E HA 0.236 4.584 4.350 -0.002 0.000 0.269 260 E C -0.648 175.944 176.600 -0.014 0.000 1.177 260 E CA -0.361 56.060 56.400 0.035 0.000 0.932 260 E CB 0.689 30.478 29.700 0.149 0.000 1.066 260 E HN 0.268 nan 8.360 nan 0.000 0.405 261 V N 3.003 122.978 119.914 0.101 0.000 2.530 261 V HA 0.064 4.183 4.120 -0.002 0.000 0.282 261 V C 0.045 176.196 176.094 0.094 0.000 1.048 261 V CA -0.624 61.775 62.300 0.165 0.000 0.997 261 V CB 0.973 32.898 31.823 0.170 0.000 0.987 261 V HN 0.790 nan 8.190 nan 0.000 0.477 262 C N 6.807 126.200 119.300 0.155 0.000 2.437 262 C HA 0.354 4.813 4.460 -0.002 0.000 0.307 262 C C -1.193 173.827 174.990 0.051 0.000 1.093 262 C CA -1.026 58.046 59.018 0.090 0.000 1.463 262 C CB 0.618 28.412 27.740 0.091 0.000 1.926 262 C HN 0.675 nan 8.230 nan 0.000 0.420 263 P HA -0.149 nan 4.420 nan 0.000 0.213 263 P C 1.798 179.151 177.300 0.088 0.000 1.170 263 P CA 1.264 64.259 63.100 -0.175 0.000 0.898 263 P CB 0.101 31.582 31.700 -0.365 0.000 0.787 264 W N 0.388 121.614 121.300 -0.123 0.000 2.333 264 W HA -0.242 4.416 4.660 -0.003 0.000 0.316 264 W C 2.558 178.942 176.519 -0.225 0.000 1.215 264 W CA 1.495 58.792 57.345 -0.080 0.000 1.278 264 W CB -0.599 28.824 29.460 -0.060 0.000 1.154 264 W HN -0.034 nan 8.180 nan 0.000 0.486 265 S N 0.588 116.045 115.700 -0.405 0.000 2.392 265 S HA -0.278 4.191 4.470 -0.002 0.000 0.232 265 S C 1.956 176.245 174.600 -0.518 0.000 1.041 265 S CA 2.566 60.172 58.200 -0.991 0.000 1.026 265 S CB -0.813 62.077 63.200 -0.516 0.000 0.845 265 S HN 0.421 nan 8.310 nan 0.000 0.465 266 S N -0.476 115.138 115.700 -0.144 0.000 2.423 266 S HA -0.106 4.362 4.470 -0.002 0.000 0.231 266 S C 1.738 176.369 174.600 0.052 0.000 1.014 266 S CA 0.949 59.137 58.200 -0.020 0.000 0.965 266 S CB -0.830 62.283 63.200 -0.145 0.000 0.785 266 S HN 0.760 nan 8.310 nan 0.000 0.495 267 Y N 1.947 122.240 120.300 -0.011 0.000 2.206 267 Y HA 0.228 4.776 4.550 -0.003 0.000 0.292 267 Y C 1.858 177.604 175.900 -0.256 0.000 1.123 267 Y CA 0.712 58.801 58.100 -0.018 0.000 1.142 267 Y CB -0.667 37.879 38.460 0.143 0.000 1.006 267 Y HN 0.200 nan 8.280 nan 0.000 0.518 268 L N 0.544 121.336 121.223 -0.719 0.000 2.456 268 L HA -0.081 4.258 4.340 -0.002 0.000 0.224 268 L C 2.051 178.695 176.870 -0.377 0.000 1.148 268 L CA 2.194 56.612 54.840 -0.704 0.000 0.825 268 L CB -1.257 40.341 42.059 -0.769 0.000 0.937 268 L HN 0.607 nan 8.230 nan 0.000 0.450 269 T N -6.009 108.358 114.554 -0.312 0.000 3.044 269 T HA 0.373 4.722 4.350 -0.002 0.000 0.260 269 T C 1.390 176.030 174.700 -0.101 0.000 1.019 269 T CA 0.307 62.321 62.100 -0.143 0.000 0.921 269 T CB 0.409 69.193 68.868 -0.140 0.000 1.053 269 T HN 0.280 nan 8.240 nan 0.000 0.533 270 G N 1.221 109.918 108.800 -0.171 0.000 2.155 270 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.257 270 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.257 270 G C 1.140 176.026 174.900 -0.023 0.000 0.983 270 G CA 0.159 45.180 45.100 -0.131 0.000 0.676 270 G HN 1.070 nan 8.290 nan 0.000 0.528 271 A N -1.268 121.572 122.820 0.034 0.000 2.019 271 A HA 0.289 4.608 4.320 -0.002 0.000 0.219 271 A C 1.040 178.760 177.584 0.227 0.000 1.164 271 A CA 1.818 53.965 52.037 0.183 0.000 0.644 271 A CB -0.110 19.042 19.000 0.253 0.000 0.805 271 A HN 1.520 nan 8.150 nan 0.000 0.449 272 W N 0.585 121.786 121.300 -0.164 0.000 2.619 272 W HA 0.531 5.190 4.660 -0.003 0.000 0.327 272 W C -1.455 174.953 176.519 -0.184 0.000 1.027 272 W CA -1.834 55.325 57.345 -0.310 0.000 1.233 272 W CB 0.968 30.041 29.460 -0.646 0.000 1.370 272 W HN 0.056 nan 8.180 nan 0.000 0.453 273 D N 7.625 127.685 120.400 -0.566 0.000 2.338 273 D HA 0.175 4.813 4.640 -0.002 0.000 0.255 273 D C -1.560 174.067 176.300 -1.122 0.000 1.237 273 D CA -2.065 51.566 54.000 -0.615 0.000 0.883 273 D CB 1.889 42.502 40.800 -0.311 0.000 1.087 273 D HN 0.190 nan 8.370 nan 0.000 0.485 274 P HA -0.109 nan 4.420 nan 0.000 0.231 274 P C 0.726 177.752 177.300 -0.456 0.000 1.158 274 P CA 1.014 63.458 63.100 -1.093 0.000 0.763 274 P CB -0.002 31.347 31.700 -0.586 0.000 0.805 275 K N -1.167 119.039 120.400 -0.324 0.000 2.361 275 K HA 0.082 4.401 4.320 -0.002 0.000 0.194 275 K C 0.503 177.058 176.600 -0.076 0.000 1.032 275 K CA 0.292 56.490 56.287 -0.148 0.000 1.048 275 K CB -0.255 32.171 32.500 -0.123 0.000 0.842 275 K HN 0.081 nan 8.250 nan 0.000 0.526 276 T N -0.999 113.511 114.554 -0.074 0.000 2.945 276 T HA 0.269 4.618 4.350 -0.002 0.000 0.286 276 T C -0.130 174.730 174.700 0.267 0.000 1.025 276 T CA -0.677 61.451 62.100 0.047 0.000 1.039 276 T CB 1.627 70.497 68.868 0.004 0.000 1.068 276 T HN -0.018 nan 8.240 nan 0.000 0.497 277 T N 2.697 117.341 114.554 0.150 0.000 2.884 277 T HA 0.142 4.490 4.350 -0.002 0.000 0.298 277 T C 0.220 174.925 174.700 0.007 0.000 0.998 277 T CA -0.157 62.009 62.100 0.109 0.000 1.124 277 T CB -0.058 68.811 68.868 0.002 0.000 0.931 277 T HN 0.645 nan 8.240 nan 0.000 0.531 278 H N 2.086 120.953 119.070 -0.338 0.000 2.928 278 H HA 0.144 4.699 4.556 -0.002 0.000 0.338 278 H C 1.251 176.191 175.328 -0.646 0.000 1.047 278 H CA -0.078 55.445 56.048 -0.875 0.000 1.435 278 H CB 0.702 29.682 29.762 -1.303 0.000 1.428 278 H HN 0.777 nan 8.280 nan 0.000 0.590 279 A N 4.737 127.314 122.820 -0.405 0.000 2.070 279 A HA -0.115 4.204 4.320 -0.002 0.000 0.220 279 A C 2.391 179.333 177.584 -1.070 0.000 1.159 279 A CA 1.220 52.854 52.037 -0.671 0.000 0.656 279 A CB -0.397 18.174 19.000 -0.715 0.000 0.800 279 A HN 0.531 nan 8.150 nan 0.000 0.453 280 V N -0.698 118.757 119.914 -0.765 0.000 3.217 280 V HA -0.093 4.026 4.120 -0.002 0.000 0.264 280 V C 2.207 178.105 176.094 -0.327 0.000 1.135 280 V CA 1.487 63.331 62.300 -0.758 0.000 1.142 280 V CB -0.090 31.290 31.823 -0.739 0.000 0.754 280 V HN 0.342 nan 8.190 nan 0.000 0.484 281 V N 0.307 120.061 119.914 -0.267 0.000 2.323 281 V HA -0.165 3.954 4.120 -0.002 0.000 0.244 281 V C 2.517 178.574 176.094 -0.061 0.000 1.041 281 V CA 2.348 64.607 62.300 -0.069 0.000 1.025 281 V CB -0.596 31.177 31.823 -0.083 0.000 0.656 281 V HN 0.605 nan 8.190 nan 0.000 0.451 282 R N -0.491 119.928 120.500 -0.135 0.000 2.092 282 R HA -0.140 4.198 4.340 -0.002 0.000 0.231 282 R C 2.147 178.557 176.300 0.183 0.000 1.119 282 R CA 1.739 57.828 56.100 -0.018 0.000 0.970 282 R CB -0.371 29.864 30.300 -0.108 0.000 0.864 282 R HN 0.351 nan 8.270 nan 0.000 0.440 283 F N 1.467 121.385 119.950 -0.052 0.000 2.095 283 F HA -0.136 4.390 4.527 -0.002 0.000 0.298 283 F C 2.245 178.150 175.800 0.176 0.000 1.104 283 F CA 1.552 59.570 58.000 0.030 0.000 1.232 283 F CB -1.055 37.782 39.000 -0.271 0.000 0.987 283 F HN 0.127 nan 8.300 nan 0.000 0.475 284 K N 0.229 120.811 120.400 0.304 0.000 2.057 284 K HA -0.193 4.125 4.320 -0.002 0.000 0.207 284 K C 1.713 178.359 176.600 0.077 0.000 1.049 284 K CA 1.696 58.101 56.287 0.196 0.000 0.931 284 K CB -0.109 32.295 32.500 -0.159 0.000 0.714 284 K HN 0.090 nan 8.250 nan 0.000 0.440 285 N N 1.129 119.869 118.700 0.067 0.000 2.331 285 N HA -0.090 4.649 4.740 -0.002 0.000 0.180 285 N C 0.412 175.969 175.510 0.079 0.000 1.019 285 N CA 1.067 54.142 53.050 0.042 0.000 0.881 285 N CB 0.002 38.508 38.487 0.032 0.000 0.972 285 N HN 0.257 nan 8.380 nan 0.000 0.435 286 D N 0.583 121.072 120.400 0.148 0.000 2.340 286 D HA 0.049 4.688 4.640 -0.002 0.000 0.217 286 D C -0.107 176.261 176.300 0.114 0.000 1.081 286 D CA 0.105 54.187 54.000 0.136 0.000 0.842 286 D CB 0.177 41.100 40.800 0.205 0.000 0.934 286 D HN -0.114 nan 8.370 nan 0.000 0.511 287 K N 0.152 120.625 120.400 0.121 0.000 3.419 287 K HA -0.169 4.150 4.320 -0.002 0.000 0.272 287 K C -0.040 176.627 176.600 0.112 0.000 0.973 287 K CA 0.404 56.745 56.287 0.089 0.000 0.749 287 K CB -2.095 30.425 32.500 0.034 0.000 1.403 287 K HN 0.268 nan 8.250 nan 0.000 0.456 288 A N 0.903 123.854 122.820 0.217 0.000 2.272 288 A HA 0.307 4.625 4.320 -0.002 0.000 0.275 288 A C 0.506 178.186 177.584 0.160 0.000 1.096 288 A CA -0.310 51.845 52.037 0.197 0.000 0.822 288 A CB 0.370 19.479 19.000 0.182 0.000 1.088 288 A HN 0.501 nan 8.150 nan 0.000 0.495 289 N N 0.132 118.914 118.700 0.136 0.000 2.406 289 N HA 0.447 5.186 4.740 -0.002 0.000 0.251 289 N C -1.522 174.060 175.510 0.121 0.000 1.069 289 N CA -0.128 52.992 53.050 0.117 0.000 0.947 289 N CB 0.237 38.801 38.487 0.129 0.000 1.111 289 N HN 0.593 nan 8.380 nan 0.000 0.497 290 Y N 0.769 121.088 120.300 0.031 0.000 2.558 290 Y HA 0.434 4.983 4.550 -0.002 0.000 0.333 290 Y C -1.316 174.635 175.900 0.085 0.000 1.125 290 Y CA -1.292 56.715 58.100 -0.154 0.000 1.039 290 Y CB 0.333 38.801 38.460 0.013 0.000 1.331 290 Y HN 0.274 nan 8.280 nan 0.000 0.456 291 S N 2.820 118.678 115.700 0.264 0.000 2.718 291 S HA 0.813 5.281 4.470 -0.002 0.000 0.300 291 S C -1.509 173.285 174.600 0.323 0.000 1.117 291 S CA -0.824 57.577 58.200 0.334 0.000 1.002 291 S CB 2.117 65.545 63.200 0.380 0.000 1.092 291 S HN 0.681 nan 8.310 nan 0.000 0.542 292 L N 2.267 123.616 121.223 0.211 0.000 2.325 292 L HA 0.565 4.904 4.340 -0.002 0.000 0.281 292 L C -0.573 176.365 176.870 0.114 0.000 1.004 292 L CA -0.271 54.600 54.840 0.052 0.000 0.823 292 L CB 0.954 42.857 42.059 -0.260 0.000 1.236 292 L HN 0.766 nan 8.230 nan 0.000 0.415 293 N N 1.625 120.394 118.700 0.115 0.000 2.509 293 N HA 0.378 5.117 4.740 -0.002 0.000 0.280 293 N C -0.007 175.628 175.510 0.208 0.000 1.306 293 N CA -0.527 52.638 53.050 0.192 0.000 0.782 293 N CB 2.050 40.678 38.487 0.235 0.000 1.493 293 N HN 0.354 nan 8.380 nan 0.000 0.498 294 T N -0.463 114.262 114.554 0.284 0.000 3.039 294 T HA -0.022 4.327 4.350 -0.002 0.000 0.250 294 T C 0.388 175.362 174.700 0.457 0.000 1.052 294 T CA 0.660 62.961 62.100 0.334 0.000 1.125 294 T CB -0.091 68.960 68.868 0.306 0.000 0.908 294 T HN 0.678 nan 8.240 nan 0.000 0.473 295 D N 0.619 121.335 120.400 0.527 0.000 4.426 295 D HA -0.140 4.499 4.640 -0.002 0.000 0.191 295 D C -0.531 176.208 176.300 0.731 0.000 0.908 295 D CA 1.867 56.303 54.000 0.726 0.000 2.019 295 D CB -1.096 40.118 40.800 0.690 0.000 1.119 295 D HN 0.455 nan 8.370 nan 0.000 0.419 296 D N 0.510 121.319 120.400 0.682 0.000 2.468 296 D HA 0.194 4.833 4.640 -0.002 0.000 0.272 296 D C -1.896 174.545 176.300 0.235 0.000 1.221 296 D CA -0.850 53.378 54.000 0.381 0.000 0.860 296 D CB 1.956 42.870 40.800 0.190 0.000 1.190 296 D HN 0.231 nan 8.370 nan 0.000 0.509 297 P HA -0.171 nan 4.420 nan 0.000 0.219 297 P C 1.775 179.169 177.300 0.158 0.000 1.146 297 P CA 0.304 63.583 63.100 0.299 0.000 0.808 297 P CB 0.758 32.616 31.700 0.264 0.000 0.779 298 L N 0.344 121.598 121.223 0.051 0.000 1.970 298 L HA -0.135 4.204 4.340 -0.002 0.000 0.212 298 L C 2.518 179.337 176.870 -0.085 0.000 1.071 298 L CA 1.905 56.713 54.840 -0.054 0.000 0.751 298 L CB -1.452 40.500 42.059 -0.178 0.000 0.889 298 L HN -0.190 nan 8.230 nan 0.000 0.432 299 I N -1.258 119.191 120.570 -0.202 0.000 2.493 299 I HA -0.243 3.926 4.170 -0.002 0.000 0.254 299 I C 1.458 177.485 176.117 -0.149 0.000 1.160 299 I CA 0.875 62.025 61.300 -0.250 0.000 1.445 299 I CB -0.302 37.440 38.000 -0.431 0.000 1.086 299 I HN 0.185 nan 8.210 nan 0.000 0.433 300 F N 1.088 121.128 119.950 0.150 0.000 2.765 300 F HA 0.177 4.702 4.527 -0.002 0.000 0.302 300 F C 0.885 176.858 175.800 0.289 0.000 1.111 300 F CA -0.603 57.478 58.000 0.136 0.000 1.359 300 F CB -0.601 38.453 39.000 0.090 0.000 1.097 300 F HN -0.094 nan 8.300 nan 0.000 0.577 301 K N 1.503 122.100 120.400 0.328 0.000 3.419 301 K HA -0.178 4.141 4.320 -0.002 0.000 0.272 301 K C 0.143 176.942 176.600 0.332 0.000 0.973 301 K CA 0.723 57.170 56.287 0.266 0.000 0.749 301 K CB -1.988 30.655 32.500 0.240 0.000 1.403 301 K HN 0.473 nan 8.250 nan 0.000 0.456 302 S N -1.954 113.943 115.700 0.330 0.000 2.840 302 S HA 0.724 5.193 4.470 -0.002 0.000 0.307 302 S C -0.360 174.349 174.600 0.182 0.000 1.180 302 S CA -0.240 58.127 58.200 0.277 0.000 0.846 302 S CB 3.035 66.514 63.200 0.466 0.000 1.233 302 S HN 0.227 nan 8.310 nan 0.000 0.548 303 T N -0.844 113.789 114.554 0.130 0.000 2.812 303 T HA 0.482 4.831 4.350 -0.002 0.000 0.294 303 T C 0.274 175.037 174.700 0.106 0.000 1.159 303 T CA -0.445 61.708 62.100 0.089 0.000 1.008 303 T CB 1.171 70.056 68.868 0.028 0.000 1.289 303 T HN 0.592 nan 8.240 nan 0.000 0.514 304 L N 1.754 123.031 121.223 0.091 0.000 2.131 304 L HA 0.137 4.476 4.340 -0.002 0.000 0.210 304 L C 1.897 178.881 176.870 0.190 0.000 1.092 304 L CA 2.272 57.202 54.840 0.151 0.000 0.759 304 L CB -0.729 41.392 42.059 0.104 0.000 0.903 304 L HN 0.838 nan 8.230 nan 0.000 0.435 305 D N -1.957 118.483 120.400 0.066 0.000 2.264 305 D HA -0.148 4.490 4.640 -0.002 0.000 0.208 305 D C 1.851 178.169 176.300 0.030 0.000 0.966 305 D CA 1.206 55.235 54.000 0.047 0.000 0.864 305 D CB 0.237 41.023 40.800 -0.023 0.000 0.933 305 D HN 0.340 nan 8.370 nan 0.000 0.499 306 T N -0.255 114.290 114.554 -0.014 0.000 2.708 306 T HA -0.134 4.215 4.350 -0.002 0.000 0.266 306 T C 1.144 175.745 174.700 -0.164 0.000 1.037 306 T CA 1.674 63.681 62.100 -0.155 0.000 1.146 306 T CB -0.371 68.360 68.868 -0.228 0.000 0.865 306 T HN 0.260 nan 8.240 nan 0.000 0.435 307 D N -0.199 120.170 120.400 -0.051 0.000 2.183 307 D HA -0.025 4.613 4.640 -0.002 0.000 0.203 307 D C 1.575 177.730 176.300 -0.242 0.000 0.969 307 D CA 0.750 54.678 54.000 -0.120 0.000 0.842 307 D CB -0.179 40.584 40.800 -0.062 0.000 0.957 307 D HN 0.403 nan 8.370 nan 0.000 0.484 308 Y N 1.063 121.258 120.300 -0.175 0.000 2.220 308 Y HA -0.106 4.442 4.550 -0.002 0.000 0.291 308 Y C 2.452 178.303 175.900 -0.082 0.000 1.129 308 Y CA 0.780 58.739 58.100 -0.234 0.000 1.161 308 Y CB -0.047 38.197 38.460 -0.359 0.000 0.997 308 Y HN -0.099 nan 8.280 nan 0.000 0.522 309 Q N -0.316 119.513 119.800 0.048 0.000 2.170 309 Q HA -0.225 4.114 4.340 -0.002 0.000 0.203 309 Q C 2.398 178.357 176.000 -0.069 0.000 0.976 309 Q CA 1.553 57.362 55.803 0.010 0.000 0.858 309 Q CB -0.495 28.213 28.738 -0.049 0.000 0.907 309 Q HN 0.592 nan 8.270 nan 0.000 0.433 310 M N 0.640 120.144 119.600 -0.160 0.000 2.099 310 M HA -0.168 4.310 4.480 -0.002 0.000 0.262 310 M C 2.077 178.227 176.300 -0.249 0.000 1.067 310 M CA 2.079 57.250 55.300 -0.215 0.000 1.124 310 M CB -0.154 32.294 32.600 -0.254 0.000 1.353 310 M HN 0.270 nan 8.290 nan 0.000 0.410 311 T N -1.230 113.112 114.554 -0.355 0.000 2.777 311 T HA -0.151 4.198 4.350 -0.002 0.000 0.266 311 T C 1.822 176.378 174.700 -0.240 0.000 1.040 311 T CA 1.503 63.229 62.100 -0.623 0.000 1.141 311 T CB -0.496 67.673 68.868 -1.165 0.000 0.868 311 T HN 0.465 nan 8.240 nan 0.000 0.444 312 K N 1.109 121.533 120.400 0.040 0.000 1.969 312 K HA -0.180 4.139 4.320 -0.002 0.000 0.216 312 K C 2.443 179.071 176.600 0.047 0.000 1.048 312 K CA 1.503 57.877 56.287 0.147 0.000 0.948 312 K CB -0.174 32.491 32.500 0.276 0.000 0.726 312 K HN 0.071 nan 8.250 nan 0.000 0.442 313 K N 0.867 121.275 120.400 0.013 0.000 2.032 313 K HA -0.126 4.193 4.320 -0.002 0.000 0.209 313 K C 1.636 178.219 176.600 -0.028 0.000 1.048 313 K CA 2.117 58.396 56.287 -0.012 0.000 0.927 313 K CB -0.110 32.370 32.500 -0.033 0.000 0.712 313 K HN 0.374 nan 8.250 nan 0.000 0.441 314 D N -1.603 118.761 120.400 -0.060 0.000 2.388 314 D HA 0.077 4.715 4.640 -0.002 0.000 0.208 314 D C 1.005 177.274 176.300 -0.052 0.000 1.035 314 D CA 0.580 54.547 54.000 -0.055 0.000 0.875 314 D CB 0.296 41.057 40.800 -0.064 0.000 0.984 314 D HN 0.152 nan 8.370 nan 0.000 0.508 315 M N -0.547 119.011 119.600 -0.070 0.000 2.346 315 M HA 0.263 4.742 4.480 -0.002 0.000 0.280 315 M C 0.539 176.962 176.300 0.205 0.000 1.075 315 M CA 0.012 55.317 55.300 0.008 0.000 0.989 315 M CB 1.538 34.050 32.600 -0.147 0.000 1.447 315 M HN 0.012 nan 8.290 nan 0.000 0.511 316 G N 1.089 109.974 108.800 0.142 0.000 2.272 316 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.280 316 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.280 316 G C -0.454 174.516 174.900 0.117 0.000 1.067 316 G CA -0.339 44.821 45.100 0.101 0.000 0.902 316 G HN 0.315 nan 8.290 nan 0.000 0.500 317 F N 1.509 121.341 119.950 -0.197 0.000 2.410 317 F HA 0.580 5.106 4.527 -0.002 0.000 0.348 317 F C 1.377 176.824 175.800 -0.590 0.000 1.106 317 F CA -0.304 57.470 58.000 -0.377 0.000 1.163 317 F CB 1.324 40.118 39.000 -0.342 0.000 1.129 317 F HN 0.270 nan 8.300 nan 0.000 0.516 318 T N -1.205 113.026 114.554 -0.538 0.000 2.936 318 T HA 0.267 4.616 4.350 -0.002 0.000 0.282 318 T C 0.980 175.277 174.700 -0.673 0.000 1.003 318 T CA -0.718 61.102 62.100 -0.465 0.000 1.005 318 T CB 1.442 70.142 68.868 -0.280 0.000 1.097 318 T HN 0.713 nan 8.240 nan 0.000 0.532 319 E N -0.035 119.968 120.200 -0.328 0.000 2.204 319 E HA -0.205 4.143 4.350 -0.002 0.000 0.195 319 E C 1.802 178.319 176.600 -0.139 0.000 0.990 319 E CA 1.225 57.571 56.400 -0.090 0.000 0.821 319 E CB 0.003 29.796 29.700 0.154 0.000 0.750 319 E HN 0.831 nan 8.360 nan 0.000 0.477 320 E N 0.063 120.157 120.200 -0.176 0.000 2.072 320 E HA -0.228 4.121 4.350 -0.002 0.000 0.191 320 E C 1.881 178.371 176.600 -0.184 0.000 0.985 320 E CA 1.203 57.515 56.400 -0.147 0.000 0.801 320 E CB 0.057 29.683 29.700 -0.123 0.000 0.750 320 E HN 0.129 nan 8.360 nan 0.000 0.452 321 E N -0.148 119.890 120.200 -0.270 0.000 2.106 321 E HA -0.151 4.198 4.350 -0.002 0.000 0.192 321 E C 1.568 178.096 176.600 -0.120 0.000 0.984 321 E CA 0.993 57.238 56.400 -0.258 0.000 0.806 321 E CB -0.250 29.180 29.700 -0.449 0.000 0.750 321 E HN 0.221 nan 8.360 nan 0.000 0.458 322 F N 1.121 120.892 119.950 -0.298 0.000 2.134 322 F HA -0.060 4.466 4.527 -0.002 0.000 0.299 322 F C 2.079 177.547 175.800 -0.554 0.000 1.097 322 F CA 1.175 58.845 58.000 -0.550 0.000 1.264 322 F CB -0.676 37.555 39.000 -1.282 0.000 1.001 322 F HN 0.068 nan 8.300 nan 0.000 0.479 323 K N -0.308 119.926 120.400 -0.276 0.000 2.057 323 K HA -0.152 4.167 4.320 -0.002 0.000 0.206 323 K C 2.308 178.902 176.600 -0.010 0.000 1.050 323 K CA 1.043 57.207 56.287 -0.205 0.000 0.935 323 K CB -0.166 32.148 32.500 -0.309 0.000 0.715 323 K HN 0.083 nan 8.250 nan 0.000 0.439 324 R N 1.648 122.111 120.500 -0.063 0.000 2.075 324 R HA -0.088 4.251 4.340 -0.002 0.000 0.232 324 R C 2.420 178.680 176.300 -0.067 0.000 1.126 324 R CA 1.185 57.252 56.100 -0.054 0.000 0.963 324 R CB -0.266 29.980 30.300 -0.090 0.000 0.858 324 R HN 0.250 nan 8.270 nan 0.000 0.435 325 L N -0.168 120.992 121.223 -0.104 0.000 2.083 325 L HA -0.112 4.227 4.340 -0.002 0.000 0.209 325 L C 1.182 178.055 176.870 0.005 0.000 1.083 325 L CA 1.885 56.626 54.840 -0.165 0.000 0.752 325 L CB -1.074 40.858 42.059 -0.211 0.000 0.899 325 L HN 0.192 nan 8.230 nan 0.000 0.433 326 N N 0.767 119.524 118.700 0.095 0.000 2.331 326 N HA -0.024 4.715 4.740 -0.002 0.000 0.180 326 N C 1.994 177.577 175.510 0.121 0.000 1.019 326 N CA 1.287 54.441 53.050 0.174 0.000 0.881 326 N CB 0.081 38.757 38.487 0.315 0.000 0.972 326 N HN 0.461 nan 8.380 nan 0.000 0.435 327 I N 1.239 121.864 120.570 0.092 0.000 2.353 327 I HA -0.174 3.995 4.170 -0.002 0.000 0.248 327 I C 1.686 177.812 176.117 0.014 0.000 1.119 327 I CA 0.669 61.983 61.300 0.025 0.000 1.417 327 I CB -0.056 37.932 38.000 -0.020 0.000 1.078 327 I HN 0.013 nan 8.210 nan 0.000 0.421 328 N N 1.022 119.726 118.700 0.007 0.000 2.188 328 N HA -0.116 4.623 4.740 -0.002 0.000 0.184 328 N C 1.886 177.361 175.510 -0.057 0.000 1.018 328 N CA 1.486 54.531 53.050 -0.008 0.000 0.858 328 N CB -0.355 38.133 38.487 0.001 0.000 0.989 328 N HN 0.339 nan 8.380 nan 0.000 0.426 329 A N 0.945 123.764 122.820 -0.003 0.000 1.902 329 A HA -0.002 4.317 4.320 -0.002 0.000 0.217 329 A C 2.363 179.875 177.584 -0.121 0.000 1.181 329 A CA 1.936 53.938 52.037 -0.058 0.000 0.623 329 A CB -0.851 18.211 19.000 0.103 0.000 0.818 329 A HN 0.308 nan 8.150 nan 0.000 0.443 330 A N -0.080 122.711 122.820 -0.048 0.000 1.877 330 A HA -0.178 4.140 4.320 -0.002 0.000 0.216 330 A C 2.122 179.633 177.584 -0.121 0.000 1.186 330 A CA 1.816 53.812 52.037 -0.069 0.000 0.620 330 A CB -0.448 18.526 19.000 -0.043 0.000 0.822 330 A HN 0.542 nan 8.150 nan 0.000 0.443 331 K N -0.061 120.277 120.400 -0.102 0.000 2.097 331 K HA -0.039 4.280 4.320 -0.002 0.000 0.205 331 K C 1.915 178.410 176.600 -0.176 0.000 1.050 331 K CA 1.460 57.686 56.287 -0.101 0.000 0.938 331 K CB -0.164 32.304 32.500 -0.052 0.000 0.718 331 K HN 0.396 nan 8.250 nan 0.000 0.442 332 S N 1.262 116.783 115.700 -0.299 0.000 2.562 332 S HA -0.022 4.447 4.470 -0.002 0.000 0.221 332 S C 0.803 175.047 174.600 -0.593 0.000 0.975 332 S CA 0.008 57.920 58.200 -0.479 0.000 0.918 332 S CB -0.059 62.592 63.200 -0.915 0.000 0.772 332 S HN 0.377 nan 8.310 nan 0.000 0.531 333 S N 0.940 116.380 115.700 -0.433 0.000 2.587 333 S HA 0.200 4.668 4.470 -0.002 0.000 0.260 333 S C 0.103 174.427 174.600 -0.460 0.000 1.353 333 S CA -0.208 57.748 58.200 -0.407 0.000 0.995 333 S CB -0.033 63.080 63.200 -0.146 0.000 0.912 333 S HN 0.198 nan 8.310 nan 0.000 0.568 334 F N -0.080 119.781 119.950 -0.147 0.000 2.668 334 F HA 0.440 4.965 4.527 -0.002 0.000 0.297 334 F C 0.276 175.994 175.800 -0.136 0.000 1.124 334 F CA -1.055 56.711 58.000 -0.390 0.000 1.353 334 F CB -0.531 38.203 39.000 -0.444 0.000 0.992 334 F HN 0.290 nan 8.300 nan 0.000 0.524 335 L N 2.033 123.271 121.223 0.026 0.000 2.461 335 L HA 0.276 4.614 4.340 -0.002 0.000 0.272 335 L C -1.991 174.902 176.870 0.039 0.000 1.197 335 L CA -2.339 52.497 54.840 -0.007 0.000 0.836 335 L CB -0.028 41.900 42.059 -0.219 0.000 1.105 335 L HN -0.093 nan 8.230 nan 0.000 0.477 336 P HA 0.088 nan 4.420 nan 0.000 0.274 336 P C 0.586 177.900 177.300 0.023 0.000 1.237 336 P CA -0.406 62.737 63.100 0.071 0.000 0.793 336 P CB 0.551 32.288 31.700 0.060 0.000 0.977 337 E N 1.444 121.661 120.200 0.028 0.000 2.095 337 E HA -0.297 4.052 4.350 -0.002 0.000 0.212 337 E C 1.500 178.093 176.600 -0.012 0.000 1.044 337 E CA 2.174 58.578 56.400 0.006 0.000 0.857 337 E CB -0.350 29.357 29.700 0.012 0.000 0.764 337 E HN 0.514 nan 8.360 nan 0.000 0.462 338 E N 0.710 120.906 120.200 -0.007 0.000 2.049 338 E HA -0.197 4.151 4.350 -0.002 0.000 0.198 338 E C 2.059 178.643 176.600 -0.027 0.000 1.007 338 E CA 1.733 58.125 56.400 -0.013 0.000 0.809 338 E CB -0.413 29.284 29.700 -0.005 0.000 0.749 338 E HN 0.450 nan 8.360 nan 0.000 0.450 339 E N 0.693 120.873 120.200 -0.034 0.000 2.150 339 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 339 E C 2.008 178.544 176.600 -0.106 0.000 0.985 339 E CA 0.776 57.139 56.400 -0.062 0.000 0.814 339 E CB -0.115 29.547 29.700 -0.063 0.000 0.752 339 E HN 0.180 nan 8.360 nan 0.000 0.466 340 K N 1.803 122.144 120.400 -0.099 0.000 2.026 340 K HA -0.176 4.143 4.320 -0.002 0.000 0.208 340 K C 1.964 178.512 176.600 -0.087 0.000 1.048 340 K CA 1.313 57.527 56.287 -0.122 0.000 0.929 340 K CB 0.116 32.563 32.500 -0.090 0.000 0.713 340 K HN -0.075 nan 8.250 nan 0.000 0.439 341 K N 0.622 120.989 120.400 -0.054 0.000 2.026 341 K HA -0.167 4.152 4.320 -0.002 0.000 0.208 341 K C 2.017 178.594 176.600 -0.037 0.000 1.048 341 K CA 1.934 58.199 56.287 -0.037 0.000 0.929 341 K CB -0.077 32.406 32.500 -0.029 0.000 0.713 341 K HN 0.290 nan 8.250 nan 0.000 0.439 342 E N 1.051 121.224 120.200 -0.044 0.000 2.118 342 E HA -0.210 4.139 4.350 -0.002 0.000 0.195 342 E C 2.071 178.642 176.600 -0.047 0.000 0.992 342 E CA 0.833 57.210 56.400 -0.039 0.000 0.804 342 E CB -0.123 29.555 29.700 -0.037 0.000 0.741 342 E HN 0.260 nan 8.360 nan 0.000 0.458 343 L N 0.857 122.032 121.223 -0.079 0.000 2.005 343 L HA -0.186 4.152 4.340 -0.002 0.000 0.207 343 L C 2.379 179.213 176.870 -0.060 0.000 1.072 343 L CA 1.242 56.027 54.840 -0.091 0.000 0.744 343 L CB -0.244 41.712 42.059 -0.172 0.000 0.895 343 L HN 0.227 nan 8.230 nan 0.000 0.433 344 L N 0.109 121.314 121.223 -0.031 0.000 2.043 344 L HA -0.304 4.035 4.340 -0.002 0.000 0.212 344 L C 2.624 179.561 176.870 0.113 0.000 1.075 344 L CA 1.850 56.722 54.840 0.054 0.000 0.752 344 L CB -0.480 41.629 42.059 0.082 0.000 0.891 344 L HN 0.431 nan 8.230 nan 0.000 0.432 345 E N 0.013 120.240 120.200 0.045 0.000 2.085 345 E HA -0.280 4.069 4.350 -0.002 0.000 0.194 345 E C 2.421 179.037 176.600 0.027 0.000 0.994 345 E CA 1.101 57.526 56.400 0.040 0.000 0.801 345 E CB -0.027 29.673 29.700 0.000 0.000 0.743 345 E HN 0.261 nan 8.360 nan 0.000 0.453 346 R N 0.406 120.892 120.500 -0.022 0.000 2.075 346 R HA -0.107 4.232 4.340 -0.002 0.000 0.232 346 R C 2.524 178.735 176.300 -0.149 0.000 1.126 346 R CA 1.073 57.138 56.100 -0.058 0.000 0.963 346 R CB -0.282 29.985 30.300 -0.055 0.000 0.858 346 R HN 0.304 nan 8.270 nan 0.000 0.435 347 L N -0.664 120.410 121.223 -0.248 0.000 1.994 347 L HA -0.218 4.120 4.340 -0.002 0.000 0.208 347 L C 2.401 178.888 176.870 -0.638 0.000 1.071 347 L CA 1.602 56.041 54.840 -0.669 0.000 0.745 347 L CB -0.874 40.761 42.059 -0.707 0.000 0.892 347 L HN 0.176 nan 8.230 nan 0.000 0.431 348 Y N -0.023 120.125 120.300 -0.254 0.000 2.165 348 Y HA -0.264 4.285 4.550 -0.002 0.000 0.286 348 Y C 2.914 178.806 175.900 -0.014 0.000 1.155 348 Y CA 1.544 59.609 58.100 -0.059 0.000 1.164 348 Y CB -0.366 38.084 38.460 -0.017 0.000 0.978 348 Y HN 0.075 nan 8.280 nan 0.000 0.513 349 R N 0.727 121.286 120.500 0.098 0.000 2.088 349 R HA -0.197 4.142 4.340 -0.002 0.000 0.232 349 R C 1.951 178.289 176.300 0.063 0.000 1.136 349 R CA 2.149 58.290 56.100 0.068 0.000 0.926 349 R CB -0.294 30.023 30.300 0.028 0.000 0.837 349 R HN 0.391 nan 8.270 nan 0.000 0.429 350 E N -0.540 119.667 120.200 0.012 0.000 2.265 350 E HA -0.192 4.157 4.350 -0.002 0.000 0.196 350 E C 1.343 178.079 176.600 0.225 0.000 0.996 350 E CA 0.675 57.112 56.400 0.060 0.000 0.832 350 E CB -0.014 29.689 29.700 0.005 0.000 0.756 350 E HN 0.480 nan 8.360 nan 0.000 0.491 351 Y N 1.175 121.484 120.300 0.014 0.000 2.529 351 Y HA 0.060 4.608 4.550 -0.002 0.000 0.290 351 Y C 1.330 177.251 175.900 0.036 0.000 1.177 351 Y CA 0.138 58.247 58.100 0.016 0.000 1.305 351 Y CB -0.252 38.193 38.460 -0.026 0.000 1.047 351 Y HN -0.046 nan 8.280 nan 0.000 0.522 352 Q N 0.000 119.915 119.800 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 0.130 0.000 1.022 352 Q CB 0.000 28.801 28.738 0.105 0.000 1.108 352 Q HN 0.000 nan 8.270 nan 0.000 0.481