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 1xge_1_A DATA FIRST_RESID 4 DATA SEQUENCE SQVLKIRRPD DWHLHLRDGD MLKTVVPYTS EIYGRAIVMP NLAPPVTTVE DATA SEQUENCE AAVAYRQRIL DAVPAGHDFT PLMTCYLTDS LDPNELERGF NEGVFTAAXL DATA SEQUENCE YPANATTNSS HGVTSVDAIM PVLERMEKIG MPLLVHGEVT HADIDIFDRE DATA SEQUENCE ARFIESVMEP LRQRLTALKV VFEHITTKDA ADYVRDGNER LAATITPQHL DATA SEQUENCE MFNRNHMLVG GVRPHLYCLP ILKRNIHQQA LRELVASGFN RVFLGTDSAP DATA SEQUENCE HARHRKESSC GCAGCFNAPT ALGSYATVFE EMNALQHFEA FCSVNGPQFY DATA SEQUENCE GLPVNDTFIE LVREEQQVAE SIALTDDTLV PFLAGETVRW SVK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.578 174.600 -0.036 0.000 1.055 4 S CA 0.000 58.167 58.200 -0.055 0.000 1.107 4 S CB 0.000 63.169 63.200 -0.052 0.000 0.593 5 Q N 3.359 123.123 119.800 -0.061 0.000 2.337 5 Q HA 0.437 4.777 4.340 -0.000 0.000 0.270 5 Q C -0.756 175.320 176.000 0.127 0.000 1.002 5 Q CA 0.070 55.887 55.803 0.024 0.000 0.888 5 Q CB 0.768 29.529 28.738 0.037 0.000 1.222 5 Q HN 0.596 nan 8.270 nan 0.000 0.400 6 V N 5.377 125.402 119.914 0.185 0.000 2.581 6 V HA 0.439 4.559 4.120 -0.000 0.000 0.303 6 V C -0.265 175.974 176.094 0.242 0.000 1.041 6 V CA -0.764 61.671 62.300 0.225 0.000 0.907 6 V CB 1.783 33.678 31.823 0.119 0.000 0.994 6 V HN 0.709 nan 8.190 nan 0.000 0.442 7 L N 4.379 125.739 121.223 0.227 0.000 2.388 7 L HA 0.535 4.874 4.340 -0.000 0.000 0.267 7 L C -0.379 176.547 176.870 0.092 0.000 0.995 7 L CA -0.410 54.470 54.840 0.066 0.000 0.864 7 L CB 1.273 43.179 42.059 -0.255 0.000 1.216 7 L HN 0.658 nan 8.230 nan 0.000 0.430 8 K N 5.904 126.361 120.400 0.094 0.000 2.185 8 K HA 0.673 4.992 4.320 -0.000 0.000 0.269 8 K C -0.915 175.785 176.600 0.166 0.000 0.987 8 K CA -0.515 55.843 56.287 0.119 0.000 0.865 8 K CB 1.307 33.846 32.500 0.064 0.000 1.090 8 K HN 0.621 nan 8.250 nan 0.000 0.450 9 I N -0.308 120.383 120.570 0.203 0.000 2.865 9 I HA 0.506 4.676 4.170 -0.000 0.000 0.302 9 I C -0.624 175.577 176.117 0.141 0.000 1.140 9 I CA -1.453 59.943 61.300 0.159 0.000 1.021 9 I CB 1.920 39.922 38.000 0.004 0.000 1.233 9 I HN 0.448 nan 8.210 nan 0.000 0.427 10 R N 2.071 122.527 120.500 -0.074 0.000 2.638 10 R HA 0.103 4.443 4.340 -0.000 0.000 0.268 10 R C 0.085 176.215 176.300 -0.284 0.000 1.006 10 R CA -0.240 55.564 56.100 -0.492 0.000 1.088 10 R CB 0.260 30.291 30.300 -0.448 0.000 0.950 10 R HN 0.551 nan 8.270 nan 0.000 0.419 11 R N 4.227 124.544 120.500 -0.305 0.000 2.504 11 R HA -0.017 4.323 4.340 -0.000 0.000 0.291 11 R C -1.934 174.269 176.300 -0.163 0.000 0.974 11 R CA -0.656 55.327 56.100 -0.195 0.000 1.077 11 R CB 0.364 30.563 30.300 -0.169 0.000 0.926 11 R HN 0.377 nan 8.270 nan 0.000 0.407 12 P HA 0.144 nan 4.420 nan 0.000 0.279 12 P C -1.154 176.175 177.300 0.048 0.000 1.282 12 P CA -0.165 62.896 63.100 -0.065 0.000 0.788 12 P CB 0.971 32.632 31.700 -0.065 0.000 1.139 13 D N -0.835 119.603 120.400 0.062 0.000 2.547 13 D HA 0.234 4.874 4.640 -0.000 0.000 0.231 13 D C -1.157 174.918 176.300 -0.374 0.000 1.099 13 D CA 0.011 53.896 54.000 -0.192 0.000 0.901 13 D CB 1.844 42.247 40.800 -0.661 0.000 1.478 13 D HN 0.304 nan 8.370 nan 0.000 0.471 14 D N 0.532 120.530 120.400 -0.671 0.000 2.460 14 D HA 0.185 4.825 4.640 -0.000 0.000 0.232 14 D C -0.259 175.702 176.300 -0.566 0.000 1.079 14 D CA -0.575 53.057 54.000 -0.615 0.000 0.864 14 D CB 0.323 40.655 40.800 -0.779 0.000 1.048 14 D HN 0.354 nan 8.370 nan 0.000 0.523 15 W N 1.998 123.273 121.300 -0.042 0.000 3.377 15 W HA 0.141 4.800 4.660 -0.000 0.000 0.277 15 W C 0.589 177.176 176.519 0.113 0.000 1.311 15 W CA -0.298 57.055 57.345 0.014 0.000 1.703 15 W CB -0.108 29.448 29.460 0.159 0.000 1.095 15 W HN 0.504 nan 8.180 nan 0.000 0.715 16 H N 0.037 119.152 119.070 0.074 0.000 3.221 16 H HA 0.358 4.914 4.556 -0.000 0.000 0.324 16 H C -1.711 173.609 175.328 -0.013 0.000 1.212 16 H CA -0.867 55.209 56.048 0.047 0.000 1.624 16 H CB 0.429 30.249 29.762 0.098 0.000 1.899 16 H HN -0.123 nan 8.280 nan 0.000 0.538 17 L N 4.582 125.838 121.223 0.055 0.000 2.422 17 L HA 0.442 4.782 4.340 -0.000 0.000 0.264 17 L C -1.473 175.344 176.870 -0.089 0.000 0.984 17 L CA -0.477 54.390 54.840 0.046 0.000 0.819 17 L CB 1.680 43.737 42.059 -0.003 0.000 1.330 17 L HN 0.677 nan 8.230 nan 0.000 0.410 18 H N 6.612 125.806 119.070 0.207 0.000 2.541 18 H HA 0.396 4.951 4.556 -0.000 0.000 0.316 18 H C 0.134 175.564 175.328 0.170 0.000 1.043 18 H CA -0.314 55.851 56.048 0.195 0.000 1.232 18 H CB 2.113 31.984 29.762 0.181 0.000 1.406 18 H HN 0.650 nan 8.280 nan 0.000 0.469 19 L N 2.294 123.682 121.223 0.275 0.000 2.664 19 L HA 0.065 4.405 4.340 -0.000 0.000 0.233 19 L C 0.648 177.661 176.870 0.238 0.000 1.113 19 L CA -0.024 54.953 54.840 0.228 0.000 0.896 19 L CB 0.181 42.346 42.059 0.177 0.000 1.163 19 L HN 0.520 nan 8.230 nan 0.000 0.497 20 R N 0.472 121.127 120.500 0.259 0.000 3.840 20 R HA -0.219 4.121 4.340 -0.000 0.000 0.475 20 R C -0.362 176.067 176.300 0.216 0.000 0.241 20 R CA 1.237 57.439 56.100 0.169 0.000 1.492 20 R CB -1.303 29.039 30.300 0.070 0.000 1.021 20 R HN 0.191 nan 8.270 nan 0.000 0.556 21 D N -1.591 118.886 120.400 0.128 0.000 2.677 21 D HA 0.551 5.191 4.640 -0.000 0.000 0.298 21 D C 0.738 177.094 176.300 0.092 0.000 1.250 21 D CA 1.036 55.120 54.000 0.140 0.000 0.888 21 D CB 1.176 41.996 40.800 0.034 0.000 1.397 21 D HN 0.731 nan 8.370 nan 0.000 0.461 22 G N 0.930 109.783 108.800 0.088 0.000 2.611 22 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.301 22 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.301 22 G C 0.706 175.638 174.900 0.054 0.000 1.233 22 G CA 0.970 46.106 45.100 0.060 0.000 0.993 22 G HN 0.571 nan 8.290 nan 0.000 0.553 23 D N -0.306 120.116 120.400 0.038 0.000 2.144 23 D HA 0.016 4.656 4.640 -0.000 0.000 0.200 23 D C 2.435 178.750 176.300 0.025 0.000 0.978 23 D CA 1.693 55.711 54.000 0.030 0.000 0.833 23 D CB -0.240 40.574 40.800 0.022 0.000 0.961 23 D HN 0.361 nan 8.370 nan 0.000 0.470 24 M N 0.514 120.125 119.600 0.018 0.000 2.117 24 M HA -0.079 4.401 4.480 -0.000 0.000 0.262 24 M C 1.922 178.234 176.300 0.020 0.000 1.065 24 M CA 1.188 56.486 55.300 -0.004 0.000 1.114 24 M CB -0.406 32.182 32.600 -0.021 0.000 1.361 24 M HN 0.104 nan 8.290 nan 0.000 0.408 25 L N -0.104 121.155 121.223 0.060 0.000 2.013 25 L HA -0.312 4.028 4.340 -0.000 0.000 0.212 25 L C 2.124 179.037 176.870 0.071 0.000 1.073 25 L CA 1.901 56.796 54.840 0.092 0.000 0.753 25 L CB -0.494 41.650 42.059 0.141 0.000 0.890 25 L HN 0.328 nan 8.230 nan 0.000 0.432 26 K N -0.848 119.586 120.400 0.057 0.000 2.063 26 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 26 K C 1.911 178.541 176.600 0.049 0.000 1.048 26 K CA 2.091 58.403 56.287 0.043 0.000 0.928 26 K CB -0.364 32.156 32.500 0.033 0.000 0.713 26 K HN 0.444 nan 8.250 nan 0.000 0.442 27 T N 0.812 115.401 114.554 0.058 0.000 2.777 27 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 27 T C 2.009 176.834 174.700 0.208 0.000 1.040 27 T CA 1.613 63.772 62.100 0.099 0.000 1.141 27 T CB -0.107 68.793 68.868 0.053 0.000 0.868 27 T HN 0.225 nan 8.240 nan 0.000 0.444 28 V N -0.588 119.427 119.914 0.167 0.000 3.052 28 V HA 0.123 4.243 4.120 -0.000 0.000 0.254 28 V C 2.318 178.600 176.094 0.312 0.000 1.100 28 V CA 0.445 62.935 62.300 0.316 0.000 1.112 28 V CB -0.913 30.984 31.823 0.124 0.000 0.738 28 V HN 0.246 nan 8.190 nan 0.000 0.469 29 V N 1.183 121.178 119.914 0.135 0.000 2.332 29 V HA -0.117 4.003 4.120 -0.000 0.000 0.248 29 V C 0.462 176.533 176.094 -0.037 0.000 1.055 29 V CA 3.012 65.320 62.300 0.013 0.000 1.038 29 V CB -1.656 30.154 31.823 -0.023 0.000 0.651 29 V HN 0.503 nan 8.190 nan 0.000 0.450 30 P HA -0.172 nan 4.420 nan 0.000 0.217 30 P C 1.227 178.458 177.300 -0.115 0.000 1.148 30 P CA 1.531 64.586 63.100 -0.075 0.000 0.828 30 P CB -0.134 31.455 31.700 -0.184 0.000 0.783 31 Y N -1.325 119.028 120.300 0.087 0.000 2.352 31 Y HA -0.123 4.427 4.550 -0.000 0.000 0.292 31 Y C 2.390 178.330 175.900 0.067 0.000 1.136 31 Y CA 1.390 59.545 58.100 0.092 0.000 1.227 31 Y CB -1.132 37.423 38.460 0.157 0.000 0.991 31 Y HN -0.037 nan 8.280 nan 0.000 0.545 32 T N -1.260 113.371 114.554 0.128 0.000 2.866 32 T HA -0.127 4.223 4.350 -0.000 0.000 0.250 32 T C 2.151 176.790 174.700 -0.101 0.000 1.033 32 T CA 1.402 63.536 62.100 0.057 0.000 1.145 32 T CB -0.425 68.344 68.868 -0.166 0.000 0.866 32 T HN 0.447 nan 8.240 nan 0.000 0.434 33 S N 2.506 117.992 115.700 -0.357 0.000 2.423 33 S HA -0.153 4.317 4.470 -0.000 0.000 0.231 33 S C 1.949 176.418 174.600 -0.218 0.000 1.014 33 S CA 1.286 59.276 58.200 -0.350 0.000 0.965 33 S CB -0.548 62.543 63.200 -0.181 0.000 0.785 33 S HN 0.798 nan 8.310 nan 0.000 0.495 34 E N 0.841 120.831 120.200 -0.350 0.000 2.268 34 E HA -0.022 4.328 4.350 -0.000 0.000 0.195 34 E C 1.692 178.069 176.600 -0.370 0.000 0.995 34 E CA 1.044 57.025 56.400 -0.697 0.000 0.836 34 E CB -0.335 29.094 29.700 -0.452 0.000 0.763 34 E HN 0.662 nan 8.360 nan 0.000 0.491 35 I N -1.045 119.377 120.570 -0.247 0.000 3.673 35 I HA 0.078 4.248 4.170 -0.000 0.000 0.281 35 I C 0.151 176.023 176.117 -0.408 0.000 1.182 35 I CA -0.257 60.831 61.300 -0.353 0.000 1.391 35 I CB 0.481 38.184 38.000 -0.495 0.000 1.383 35 I HN -0.065 nan 8.210 nan 0.000 0.456 36 Y N 0.677 120.952 120.300 -0.042 0.000 2.323 36 Y HA 0.405 4.955 4.550 -0.000 0.000 0.331 36 Y C 1.353 177.306 175.900 0.087 0.000 1.092 36 Y CA -0.356 57.741 58.100 -0.006 0.000 1.150 36 Y CB 1.170 39.628 38.460 -0.003 0.000 1.200 36 Y HN -0.064 nan 8.280 nan 0.000 0.472 37 G N 2.822 111.691 108.800 0.115 0.000 2.394 37 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.215 37 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.215 37 G C 0.346 175.217 174.900 -0.047 0.000 1.165 37 G CA 0.293 45.414 45.100 0.035 0.000 0.784 37 G HN 0.523 nan 8.290 nan 0.000 0.535 38 R N -1.360 119.054 120.500 -0.142 0.000 2.808 38 R HA 0.706 5.045 4.340 -0.000 0.000 0.272 38 R C -1.354 174.739 176.300 -0.345 0.000 0.995 38 R CA -0.457 55.405 56.100 -0.397 0.000 0.917 38 R CB 2.267 32.280 30.300 -0.478 0.000 1.217 38 R HN 0.241 nan 8.270 nan 0.000 0.471 39 A N 1.705 124.308 122.820 -0.362 0.000 2.549 39 A HA 0.503 4.823 4.320 -0.000 0.000 0.297 39 A C -1.066 176.337 177.584 -0.303 0.000 1.061 39 A CA -0.726 51.114 52.037 -0.328 0.000 0.690 39 A CB 1.231 20.225 19.000 -0.010 0.000 1.287 39 A HN 0.502 nan 8.150 nan 0.000 0.402 40 I N 2.663 123.059 120.570 -0.289 0.000 2.421 40 I HA 0.127 4.297 4.170 -0.000 0.000 0.291 40 I C -0.117 175.952 176.117 -0.079 0.000 1.089 40 I CA 0.204 61.432 61.300 -0.120 0.000 1.354 40 I CB 0.533 38.533 38.000 0.000 0.000 1.413 40 I HN 0.286 nan 8.210 nan 0.000 0.513 41 V N 7.753 127.645 119.914 -0.036 0.000 2.368 41 V HA 0.231 4.351 4.120 -0.000 0.000 0.266 41 V C 0.770 176.890 176.094 0.042 0.000 1.045 41 V CA -0.649 61.656 62.300 0.009 0.000 0.899 41 V CB 1.045 32.878 31.823 0.017 0.000 1.006 41 V HN 0.570 nan 8.190 nan 0.000 0.470 42 M N 7.787 127.353 119.600 -0.057 0.000 2.226 42 M HA 0.283 4.763 4.480 -0.000 0.000 0.324 42 M C -1.507 174.908 176.300 0.191 0.000 1.112 42 M CA -2.157 53.114 55.300 -0.049 0.000 1.176 42 M CB 0.599 32.996 32.600 -0.337 0.000 1.430 42 M HN 0.324 nan 8.290 nan 0.000 0.462 43 P HA 0.091 nan 4.420 nan 0.000 0.272 43 P C -0.321 177.208 177.300 0.381 0.000 1.408 43 P CA 0.102 63.390 63.100 0.312 0.000 0.996 43 P CB -0.300 31.579 31.700 0.299 0.000 1.481 44 N N 1.286 120.222 118.700 0.394 0.000 3.111 44 N HA 0.046 4.786 4.740 -0.000 0.000 0.302 44 N C 0.066 175.669 175.510 0.155 0.000 1.317 44 N CA -0.067 53.188 53.050 0.341 0.000 1.151 44 N CB -0.802 37.794 38.487 0.181 0.000 1.456 44 N HN 0.170 nan 8.380 nan 0.000 0.547 45 L N -0.241 121.016 121.223 0.058 0.000 2.479 45 L HA 0.462 4.802 4.340 -0.000 0.000 0.248 45 L C 0.625 177.460 176.870 -0.058 0.000 1.205 45 L CA -0.955 53.855 54.840 -0.051 0.000 0.817 45 L CB 0.393 42.334 42.059 -0.198 0.000 1.162 45 L HN 0.260 nan 8.230 nan 0.000 0.486 46 A N 1.662 124.449 122.820 -0.056 0.000 2.399 46 A HA 0.618 4.938 4.320 -0.000 0.000 0.327 46 A C -2.055 175.499 177.584 -0.050 0.000 1.367 46 A CA -1.063 50.950 52.037 -0.040 0.000 0.842 46 A CB -0.343 18.657 19.000 0.001 0.000 1.142 46 A HN 0.536 nan 8.150 nan 0.000 0.495 47 P HA 0.504 nan 4.420 nan 0.000 0.279 47 P C -2.928 174.246 177.300 -0.211 0.000 1.252 47 P CA -1.451 61.547 63.100 -0.171 0.000 0.811 47 P CB 0.391 31.983 31.700 -0.180 0.000 1.035 48 P HA 0.001 nan 4.420 nan 0.000 0.270 48 P C -0.345 176.879 177.300 -0.127 0.000 1.223 48 P CA -0.066 62.882 63.100 -0.253 0.000 0.785 48 P CB 0.413 31.717 31.700 -0.660 0.000 0.923 49 V N 2.696 122.625 119.914 0.026 0.000 2.387 49 V HA 0.124 4.243 4.120 -0.000 0.000 0.260 49 V C 1.513 177.696 176.094 0.148 0.000 1.054 49 V CA 0.843 63.205 62.300 0.104 0.000 0.967 49 V CB -0.299 31.643 31.823 0.198 0.000 1.036 49 V HN 0.841 nan 8.190 nan 0.000 0.481 50 T N -0.436 114.184 114.554 0.111 0.000 3.144 50 T HA 0.211 4.561 4.350 -0.000 0.000 0.290 50 T C 0.370 175.181 174.700 0.186 0.000 0.966 50 T CA 0.332 62.493 62.100 0.101 0.000 0.907 50 T CB 0.313 69.182 68.868 0.002 0.000 1.152 50 T HN 0.683 nan 8.240 nan 0.000 0.532 51 T N -1.567 113.148 114.554 0.269 0.000 2.896 51 T HA 0.614 4.964 4.350 -0.000 0.000 0.297 51 T C 1.116 175.979 174.700 0.272 0.000 1.108 51 T CA -0.482 61.773 62.100 0.258 0.000 1.004 51 T CB 1.731 70.673 68.868 0.123 0.000 1.159 51 T HN -0.181 nan 8.240 nan 0.000 0.499 52 V N 1.043 121.020 119.914 0.105 0.000 2.287 52 V HA -0.147 3.973 4.120 -0.000 0.000 0.248 52 V C 2.768 178.812 176.094 -0.084 0.000 1.053 52 V CA 2.381 64.576 62.300 -0.175 0.000 1.027 52 V CB -0.907 30.814 31.823 -0.170 0.000 0.646 52 V HN 1.083 nan 8.190 nan 0.000 0.447 53 E N 0.204 120.399 120.200 -0.009 0.000 2.077 53 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 53 E C 2.246 178.865 176.600 0.030 0.000 0.989 53 E CA 1.367 57.769 56.400 0.003 0.000 0.800 53 E CB -0.262 29.447 29.700 0.014 0.000 0.746 53 E HN 0.571 nan 8.360 nan 0.000 0.452 54 A N 0.987 123.844 122.820 0.061 0.000 1.933 54 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 54 A C 2.349 180.015 177.584 0.137 0.000 1.175 54 A CA 1.815 53.903 52.037 0.085 0.000 0.628 54 A CB -0.694 18.356 19.000 0.084 0.000 0.814 54 A HN 0.414 nan 8.150 nan 0.000 0.444 55 A N -0.750 122.153 122.820 0.139 0.000 1.929 55 A HA 0.089 4.409 4.320 -0.000 0.000 0.216 55 A C 2.214 179.849 177.584 0.085 0.000 1.176 55 A CA 1.558 53.697 52.037 0.171 0.000 0.628 55 A CB -0.761 18.295 19.000 0.094 0.000 0.816 55 A HN 0.338 nan 8.150 nan 0.000 0.444 56 V N -0.076 119.843 119.914 0.007 0.000 2.307 56 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 56 V C 3.079 179.194 176.094 0.035 0.000 1.045 56 V CA 1.941 64.234 62.300 -0.011 0.000 1.024 56 V CB -1.208 30.593 31.823 -0.038 0.000 0.651 56 V HN 0.598 nan 8.190 nan 0.000 0.449 57 A N -0.927 121.932 122.820 0.064 0.000 1.908 57 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 57 A C 2.212 179.888 177.584 0.153 0.000 1.181 57 A CA 2.208 54.297 52.037 0.086 0.000 0.627 57 A CB -0.784 18.263 19.000 0.079 0.000 0.818 57 A HN 0.617 nan 8.150 nan 0.000 0.445 58 Y N 0.478 120.798 120.300 0.033 0.000 2.200 58 Y HA -0.148 4.402 4.550 -0.000 0.000 0.290 58 Y C 2.457 178.386 175.900 0.048 0.000 1.137 58 Y CA 1.707 59.836 58.100 0.049 0.000 1.163 58 Y CB -0.637 37.866 38.460 0.070 0.000 0.988 58 Y HN 0.376 nan 8.280 nan 0.000 0.518 59 R N 0.226 120.714 120.500 -0.020 0.000 2.091 59 R HA -0.223 4.117 4.340 -0.000 0.000 0.238 59 R C 2.492 178.754 176.300 -0.063 0.000 1.136 59 R CA 1.886 57.919 56.100 -0.112 0.000 0.959 59 R CB -0.460 29.798 30.300 -0.071 0.000 0.856 59 R HN 0.450 nan 8.270 nan 0.000 0.437 60 Q N 0.874 120.667 119.800 -0.011 0.000 2.096 60 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 60 Q C 1.920 177.930 176.000 0.016 0.000 0.982 60 Q CA 1.718 57.522 55.803 0.003 0.000 0.850 60 Q CB -0.150 28.597 28.738 0.015 0.000 0.901 60 Q HN 0.425 nan 8.270 nan 0.000 0.422 61 R N -0.116 120.412 120.500 0.046 0.000 2.096 61 R HA -0.075 4.265 4.340 -0.000 0.000 0.235 61 R C 2.548 178.869 176.300 0.035 0.000 1.127 61 R CA 1.462 57.603 56.100 0.068 0.000 0.968 61 R CB -0.359 30.032 30.300 0.152 0.000 0.861 61 R HN 0.352 nan 8.270 nan 0.000 0.440 62 I N 0.925 121.476 120.570 -0.032 0.000 2.142 62 I HA -0.312 3.858 4.170 -0.000 0.000 0.240 62 I C 2.311 178.449 176.117 0.035 0.000 1.078 62 I CA 1.380 62.661 61.300 -0.033 0.000 1.343 62 I CB -0.316 37.609 38.000 -0.126 0.000 1.046 62 I HN 0.133 nan 8.210 nan 0.000 0.405 63 L N 0.280 121.517 121.223 0.023 0.000 2.042 63 L HA -0.262 4.077 4.340 -0.000 0.000 0.210 63 L C 2.155 179.042 176.870 0.028 0.000 1.076 63 L CA 1.259 56.122 54.840 0.038 0.000 0.749 63 L CB -0.814 41.248 42.059 0.006 0.000 0.893 63 L HN 0.293 nan 8.230 nan 0.000 0.432 64 D N 0.293 120.704 120.400 0.018 0.000 2.190 64 D HA -0.176 4.464 4.640 -0.000 0.000 0.200 64 D C 1.997 178.302 176.300 0.008 0.000 0.992 64 D CA 1.575 55.583 54.000 0.013 0.000 0.854 64 D CB 0.043 40.854 40.800 0.019 0.000 0.936 64 D HN 0.368 nan 8.370 nan 0.000 0.462 65 A N 0.137 122.966 122.820 0.015 0.000 2.238 65 A HA 0.149 4.469 4.320 -0.000 0.000 0.210 65 A C 0.879 178.452 177.584 -0.017 0.000 1.179 65 A CA -0.145 51.895 52.037 0.004 0.000 0.827 65 A CB 0.350 19.363 19.000 0.021 0.000 0.856 65 A HN 0.020 nan 8.150 nan 0.000 0.488 66 V N 2.547 122.459 119.914 -0.003 0.000 2.470 66 V HA 0.148 4.268 4.120 -0.000 0.000 0.276 66 V C -2.159 173.859 176.094 -0.127 0.000 1.040 66 V CA -1.297 60.989 62.300 -0.022 0.000 1.008 66 V CB 0.436 32.313 31.823 0.090 0.000 0.990 66 V HN 0.266 nan 8.190 nan 0.000 0.477 67 P HA 0.087 nan 4.420 nan 0.000 0.265 67 P C -0.084 176.989 177.300 -0.378 0.000 1.187 67 P CA 0.075 62.920 63.100 -0.424 0.000 0.766 67 P CB 0.402 31.641 31.700 -0.769 0.000 0.820 68 A N 2.864 125.556 122.820 -0.212 0.000 2.566 68 A HA 0.379 4.698 4.320 -0.000 0.000 0.245 68 A C 1.595 179.122 177.584 -0.094 0.000 1.056 68 A CA 0.958 52.927 52.037 -0.113 0.000 0.757 68 A CB -1.326 17.632 19.000 -0.069 0.000 0.979 68 A HN 0.886 nan 8.150 nan 0.000 0.508 69 G N 1.691 110.485 108.800 -0.010 0.000 2.279 69 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.223 69 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.223 69 G C 0.206 175.213 174.900 0.178 0.000 1.015 69 G CA 0.331 45.473 45.100 0.070 0.000 0.621 69 G HN 1.082 nan 8.290 nan 0.000 0.506 70 H N 1.535 120.614 119.070 0.015 0.000 2.848 70 H HA 0.339 4.894 4.556 -0.000 0.000 0.317 70 H C -0.688 174.677 175.328 0.062 0.000 1.046 70 H CA -0.113 55.955 56.048 0.032 0.000 1.470 70 H CB 1.143 30.921 29.762 0.026 0.000 1.483 70 H HN 0.121 nan 8.280 nan 0.000 0.548 71 D N 4.723 125.222 120.400 0.164 0.000 2.479 71 D HA 0.065 4.704 4.640 -0.000 0.000 0.218 71 D C -1.216 175.175 176.300 0.152 0.000 1.131 71 D CA -0.270 53.794 54.000 0.107 0.000 0.916 71 D CB -0.440 40.384 40.800 0.041 0.000 1.022 71 D HN 0.264 nan 8.370 nan 0.000 0.515 72 F N 1.957 121.912 119.950 0.008 0.000 2.547 72 F HA 0.458 4.985 4.527 -0.000 0.000 0.316 72 F C -1.047 174.729 175.800 -0.039 0.000 1.121 72 F CA -0.585 57.407 58.000 -0.013 0.000 0.911 72 F CB 2.072 41.087 39.000 0.024 0.000 1.179 72 F HN -0.092 nan 8.300 nan 0.000 0.443 73 T N 7.598 121.557 114.554 -0.992 0.000 2.833 73 T HA 0.386 4.736 4.350 -0.000 0.000 0.297 73 T C -2.900 171.143 174.700 -1.094 0.000 1.015 73 T CA -1.302 60.320 62.100 -0.796 0.000 0.963 73 T CB 1.465 70.080 68.868 -0.422 0.000 0.955 73 T HN 0.323 nan 8.240 nan 0.000 0.449 74 P HA 0.321 nan 4.420 nan 0.000 0.281 74 P C -0.855 176.268 177.300 -0.295 0.000 1.252 74 P CA -0.501 62.301 63.100 -0.496 0.000 0.778 74 P CB 0.881 32.452 31.700 -0.215 0.000 0.895 75 L N 4.195 125.280 121.223 -0.230 0.000 2.265 75 L HA 0.383 4.723 4.340 -0.000 0.000 0.289 75 L C 0.778 177.639 176.870 -0.015 0.000 1.033 75 L CA -0.722 54.046 54.840 -0.119 0.000 0.814 75 L CB 0.801 42.777 42.059 -0.138 0.000 1.203 75 L HN 0.195 nan 8.230 nan 0.000 0.423 76 M N 2.333 121.967 119.600 0.057 0.000 2.291 76 M HA 0.469 4.949 4.480 -0.000 0.000 0.324 76 M C 0.332 176.801 176.300 0.282 0.000 1.148 76 M CA -0.344 55.054 55.300 0.163 0.000 1.104 76 M CB 1.232 33.942 32.600 0.183 0.000 1.483 76 M HN 0.591 nan 8.290 nan 0.000 0.467 77 T N -2.034 112.701 114.554 0.302 0.000 2.906 77 T HA 0.529 4.878 4.350 -0.000 0.000 0.295 77 T C -0.794 173.960 174.700 0.091 0.000 1.061 77 T CA -0.875 61.343 62.100 0.197 0.000 1.000 77 T CB 1.864 70.779 68.868 0.079 0.000 1.103 77 T HN 0.775 nan 8.240 nan 0.000 0.486 78 C N 2.913 121.977 119.300 -0.392 0.000 2.319 78 C HA 0.567 5.027 4.460 -0.000 0.000 0.335 78 C C -0.099 174.807 174.990 -0.139 0.000 1.274 78 C CA -0.859 57.808 59.018 -0.586 0.000 1.806 78 C CB -0.896 26.034 27.740 -1.351 0.000 2.329 78 C HN 0.948 nan 8.230 nan 0.000 0.524 79 Y N 6.217 126.467 120.300 -0.084 0.000 2.436 79 Y HA 0.412 4.962 4.550 -0.000 0.000 0.336 79 Y C 0.207 176.098 175.900 -0.015 0.000 1.049 79 Y CA -0.330 57.788 58.100 0.030 0.000 1.294 79 Y CB 0.438 38.944 38.460 0.076 0.000 1.179 79 Y HN 0.593 nan 8.280 nan 0.000 0.520 80 L N 6.694 128.053 121.223 0.228 0.000 2.367 80 L HA 0.266 4.606 4.340 -0.000 0.000 0.275 80 L C 0.317 177.351 176.870 0.273 0.000 1.129 80 L CA -0.056 54.878 54.840 0.157 0.000 0.839 80 L CB 0.651 42.745 42.059 0.059 0.000 1.133 80 L HN 0.711 nan 8.230 nan 0.000 0.453 81 T N -2.533 112.116 114.554 0.159 0.000 2.883 81 T HA 0.260 4.610 4.350 -0.000 0.000 0.296 81 T C 0.366 175.115 174.700 0.082 0.000 1.117 81 T CA -0.828 61.349 62.100 0.127 0.000 1.006 81 T CB 1.909 70.815 68.868 0.064 0.000 1.191 81 T HN 0.411 nan 8.240 nan 0.000 0.508 82 D N 1.009 121.453 120.400 0.074 0.000 2.149 82 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 82 D C 2.173 178.498 176.300 0.043 0.000 0.990 82 D CA 2.130 56.163 54.000 0.055 0.000 0.839 82 D CB -0.130 40.700 40.800 0.050 0.000 0.948 82 D HN 0.694 nan 8.370 nan 0.000 0.460 83 S N -0.516 115.208 115.700 0.041 0.000 2.548 83 S HA 0.043 4.513 4.470 -0.000 0.000 0.215 83 S C 0.765 175.385 174.600 0.034 0.000 0.976 83 S CA -0.524 57.697 58.200 0.034 0.000 0.908 83 S CB -0.178 63.041 63.200 0.032 0.000 0.781 83 S HN 0.133 nan 8.310 nan 0.000 0.519 84 L N 3.637 124.882 121.223 0.037 0.000 2.559 84 L HA 0.272 4.612 4.340 -0.000 0.000 0.274 84 L C -0.159 176.735 176.870 0.039 0.000 1.205 84 L CA 0.317 55.180 54.840 0.040 0.000 0.907 84 L CB 0.035 42.116 42.059 0.038 0.000 1.153 84 L HN 0.104 nan 8.230 nan 0.000 0.490 85 D N 7.112 127.540 120.400 0.047 0.000 2.339 85 D HA 0.175 4.815 4.640 -0.000 0.000 0.256 85 D C -1.806 174.525 176.300 0.052 0.000 1.214 85 D CA -1.989 52.039 54.000 0.046 0.000 0.877 85 D CB 1.622 42.452 40.800 0.050 0.000 1.111 85 D HN 0.399 nan 8.370 nan 0.000 0.478 86 P HA -0.113 nan 4.420 nan 0.000 0.219 86 P C 0.865 178.199 177.300 0.057 0.000 1.146 86 P CA 0.711 63.833 63.100 0.037 0.000 0.808 86 P CB 0.334 32.047 31.700 0.021 0.000 0.779 87 N N -0.338 118.397 118.700 0.058 0.000 2.166 87 N HA -0.165 4.574 4.740 -0.000 0.000 0.186 87 N C 1.747 177.314 175.510 0.095 0.000 1.019 87 N CA 1.136 54.227 53.050 0.067 0.000 0.856 87 N CB -0.616 37.902 38.487 0.052 0.000 0.993 87 N HN 0.223 nan 8.380 nan 0.000 0.426 88 E N 0.734 120.998 120.200 0.107 0.000 2.047 88 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 88 E C 1.859 178.609 176.600 0.251 0.000 0.987 88 E CA 0.527 57.019 56.400 0.153 0.000 0.799 88 E CB -0.355 29.434 29.700 0.148 0.000 0.752 88 E HN 0.144 nan 8.360 nan 0.000 0.449 89 L N 1.311 122.664 121.223 0.217 0.000 1.994 89 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 89 L C 2.322 179.373 176.870 0.300 0.000 1.071 89 L CA 2.479 57.470 54.840 0.251 0.000 0.745 89 L CB -0.810 41.291 42.059 0.069 0.000 0.892 89 L HN 0.336 nan 8.230 nan 0.000 0.431 90 E N -0.708 119.606 120.200 0.190 0.000 2.085 90 E HA -0.311 4.038 4.350 -0.000 0.000 0.194 90 E C 2.441 179.182 176.600 0.236 0.000 0.994 90 E CA 1.326 57.848 56.400 0.204 0.000 0.801 90 E CB -0.201 29.573 29.700 0.124 0.000 0.743 90 E HN 0.453 nan 8.360 nan 0.000 0.453 91 R N -0.270 120.333 120.500 0.171 0.000 2.083 91 R HA -0.120 4.220 4.340 -0.000 0.000 0.237 91 R C 2.433 178.790 176.300 0.095 0.000 1.137 91 R CA 1.691 57.858 56.100 0.113 0.000 0.951 91 R CB -0.630 29.716 30.300 0.076 0.000 0.851 91 R HN 0.298 nan 8.270 nan 0.000 0.434 92 G N 0.011 108.892 108.800 0.135 0.000 2.440 92 G HA2 -0.315 3.644 3.960 -0.000 0.000 0.218 92 G HA3 -0.315 3.644 3.960 -0.000 0.000 0.218 92 G C 1.234 176.200 174.900 0.109 0.000 1.154 92 G CA 0.698 45.768 45.100 -0.050 0.000 0.767 92 G HN 0.398 nan 8.290 nan 0.000 0.552 93 F N 2.160 122.217 119.950 0.179 0.000 2.113 93 F HA -0.022 4.505 4.527 -0.000 0.000 0.297 93 F C 2.393 178.230 175.800 0.062 0.000 1.103 93 F CA 1.556 59.643 58.000 0.146 0.000 1.248 93 F CB -0.204 38.882 39.000 0.143 0.000 0.999 93 F HN 0.045 nan 8.300 nan 0.000 0.475 94 N N 0.716 119.451 118.700 0.058 0.000 2.166 94 N HA -0.156 4.583 4.740 -0.000 0.000 0.186 94 N C 1.461 176.902 175.510 -0.115 0.000 1.019 94 N CA 1.534 54.545 53.050 -0.065 0.000 0.856 94 N CB -0.483 38.031 38.487 0.046 0.000 0.993 94 N HN 0.513 nan 8.380 nan 0.000 0.426 95 E N -0.435 119.715 120.200 -0.083 0.000 2.502 95 E HA 0.121 4.471 4.350 -0.000 0.000 0.194 95 E C 0.745 177.267 176.600 -0.129 0.000 1.062 95 E CA 0.195 56.537 56.400 -0.098 0.000 0.867 95 E CB 0.029 29.677 29.700 -0.087 0.000 0.888 95 E HN 0.393 nan 8.360 nan 0.000 0.510 96 G N 0.699 109.399 108.800 -0.167 0.000 2.162 96 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 96 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 96 G C 1.027 175.856 174.900 -0.118 0.000 0.976 96 G CA 0.482 45.484 45.100 -0.163 0.000 0.655 96 G HN 0.253 nan 8.290 nan 0.000 0.533 97 V N -0.417 119.407 119.914 -0.149 0.000 2.302 97 V HA 0.211 4.331 4.120 -0.000 0.000 0.243 97 V C 1.444 177.471 176.094 -0.110 0.000 1.036 97 V CA 1.500 63.673 62.300 -0.212 0.000 1.020 97 V CB -0.316 31.262 31.823 -0.408 0.000 0.657 97 V HN 0.349 nan 8.190 nan 0.000 0.453 98 F N 0.442 120.445 119.950 0.088 0.000 2.390 98 F HA 0.228 4.754 4.527 -0.000 0.000 0.361 98 F C 1.485 177.412 175.800 0.212 0.000 1.124 98 F CA -0.460 57.630 58.000 0.151 0.000 1.149 98 F CB 1.278 40.393 39.000 0.192 0.000 1.160 98 F HN -0.115 nan 8.300 nan 0.000 0.501 99 T N 2.345 117.122 114.554 0.372 0.000 2.896 99 T HA 0.162 4.512 4.350 -0.000 0.000 0.263 99 T C 0.660 175.623 174.700 0.438 0.000 1.050 99 T CA 1.026 63.336 62.100 0.351 0.000 1.140 99 T CB 0.125 69.140 68.868 0.245 0.000 0.877 99 T HN 0.646 nan 8.240 nan 0.000 0.457 100 A N -0.361 122.664 122.820 0.343 0.000 2.568 100 A HA 0.876 5.195 4.320 -0.000 0.000 0.291 100 A C -1.309 176.311 177.584 0.060 0.000 1.159 100 A CA -0.398 51.768 52.037 0.216 0.000 0.679 100 A CB 0.769 19.928 19.000 0.266 0.000 1.285 100 A HN 0.362 nan 8.150 nan 0.000 0.428 104 Y N 4.487 124.698 120.300 -0.147 0.000 2.316 104 Y HA 0.613 5.163 4.550 -0.000 0.000 0.324 104 Y C -1.677 174.203 175.900 -0.034 0.000 1.267 104 Y CA -1.656 56.368 58.100 -0.127 0.000 1.311 104 Y CB 0.544 38.885 38.460 -0.198 0.000 1.267 104 Y HN 0.473 nan 8.280 nan 0.000 0.516 105 P HA -0.021 nan 4.420 nan 0.000 0.264 105 P C -0.997 176.391 177.300 0.147 0.000 1.179 105 P CA 0.151 63.316 63.100 0.109 0.000 0.763 105 P CB 0.383 32.108 31.700 0.041 0.000 0.806 106 A N 3.024 125.944 122.820 0.166 0.000 2.351 106 A HA 0.444 4.764 4.320 -0.000 0.000 0.257 106 A C 0.238 177.915 177.584 0.154 0.000 1.087 106 A CA 0.089 52.220 52.037 0.157 0.000 0.798 106 A CB 0.001 19.094 19.000 0.154 0.000 1.033 106 A HN 0.622 nan 8.150 nan 0.000 0.488 107 N N -0.079 118.698 118.700 0.129 0.000 2.493 107 N HA 0.340 5.080 4.740 -0.000 0.000 0.279 107 N C 0.274 175.828 175.510 0.074 0.000 1.082 107 N CA 0.187 53.303 53.050 0.110 0.000 0.963 107 N CB 1.888 40.431 38.487 0.093 0.000 1.627 107 N HN 0.585 nan 8.380 nan 0.000 0.499 108 A N 2.133 124.983 122.820 0.050 0.000 2.019 108 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 108 A C 1.676 179.271 177.584 0.019 0.000 1.164 108 A CA 2.111 54.164 52.037 0.026 0.000 0.644 108 A CB -0.328 18.672 19.000 -0.000 0.000 0.805 108 A HN 0.657 nan 8.150 nan 0.000 0.449 109 T N -0.499 114.066 114.554 0.019 0.000 3.100 109 T HA 0.077 4.427 4.350 -0.000 0.000 0.253 109 T C 0.626 175.328 174.700 0.004 0.000 1.118 109 T CA 0.763 62.867 62.100 0.007 0.000 1.058 109 T CB -0.603 68.267 68.868 0.002 0.000 0.953 109 T HN 0.416 nan 8.240 nan 0.000 0.515 110 T N 3.440 118.007 114.554 0.021 0.000 2.928 110 T HA 0.051 4.401 4.350 -0.000 0.000 0.305 110 T C 0.206 174.910 174.700 0.007 0.000 1.035 110 T CA -0.318 61.794 62.100 0.020 0.000 1.145 110 T CB 0.326 69.231 68.868 0.062 0.000 0.963 110 T HN 0.338 nan 8.240 nan 0.000 0.545 111 N N 1.742 120.425 118.700 -0.028 0.000 2.458 111 N HA -0.071 4.668 4.740 -0.000 0.000 0.258 111 N C 1.493 177.029 175.510 0.043 0.000 1.219 111 N CA 0.235 53.268 53.050 -0.029 0.000 0.902 111 N CB 0.815 39.211 38.487 -0.151 0.000 1.076 111 N HN 0.692 nan 8.380 nan 0.000 0.455 112 S N 1.535 117.261 115.700 0.044 0.000 2.469 112 S HA -0.149 4.320 4.470 -0.000 0.000 0.238 112 S C 1.655 176.297 174.600 0.069 0.000 0.998 112 S CA 1.330 59.562 58.200 0.055 0.000 0.957 112 S CB -0.283 62.941 63.200 0.040 0.000 0.764 112 S HN 0.640 nan 8.310 nan 0.000 0.514 113 S N -0.392 115.375 115.700 0.112 0.000 2.548 113 S HA 0.194 4.664 4.470 -0.000 0.000 0.215 113 S C 0.927 175.524 174.600 -0.005 0.000 0.976 113 S CA -0.048 58.204 58.200 0.087 0.000 0.908 113 S CB -0.434 62.843 63.200 0.128 0.000 0.781 113 S HN 0.679 nan 8.310 nan 0.000 0.519 114 H N 0.358 119.353 119.070 -0.126 0.000 2.893 114 H HA 0.591 5.146 4.556 -0.000 0.000 0.270 114 H C 0.933 176.129 175.328 -0.220 0.000 1.095 114 H CA 0.156 56.058 56.048 -0.244 0.000 1.186 114 H CB 1.175 30.831 29.762 -0.176 0.000 1.562 114 H HN 0.554 nan 8.280 nan 0.000 0.536 115 G N -0.829 108.014 108.800 0.073 0.000 2.325 115 G HA2 0.349 4.309 3.960 -0.000 0.000 0.295 115 G HA3 0.349 4.309 3.960 -0.000 0.000 0.295 115 G C -1.805 173.196 174.900 0.169 0.000 1.274 115 G CA -0.527 44.698 45.100 0.209 0.000 0.857 115 G HN -0.019 nan 8.290 nan 0.000 0.499 116 V N 0.891 120.915 119.914 0.183 0.000 2.555 116 V HA 0.503 4.623 4.120 -0.000 0.000 0.302 116 V C 1.464 177.625 176.094 0.112 0.000 1.038 116 V CA 0.377 62.757 62.300 0.134 0.000 0.887 116 V CB 1.460 33.366 31.823 0.138 0.000 0.991 116 V HN 1.218 nan 8.190 nan 0.000 0.434 117 T N -0.142 114.463 114.554 0.084 0.000 2.976 117 T HA 0.108 4.458 4.350 -0.000 0.000 0.257 117 T C 0.662 175.407 174.700 0.075 0.000 1.051 117 T CA 0.710 62.852 62.100 0.071 0.000 1.141 117 T CB 0.130 69.027 68.868 0.048 0.000 0.881 117 T HN 0.871 nan 8.240 nan 0.000 0.461 118 S N -0.854 114.887 115.700 0.068 0.000 2.547 118 S HA 0.511 4.980 4.470 -0.000 0.000 0.270 118 S C 0.580 175.211 174.600 0.052 0.000 1.150 118 S CA -0.505 57.733 58.200 0.064 0.000 0.850 118 S CB 1.601 64.828 63.200 0.045 0.000 1.118 118 S HN -0.105 nan 8.310 nan 0.000 0.461 119 V N 1.359 121.299 119.914 0.043 0.000 2.380 119 V HA -0.189 3.930 4.120 -0.000 0.000 0.251 119 V C 2.294 178.395 176.094 0.011 0.000 1.063 119 V CA 2.672 64.986 62.300 0.023 0.000 1.055 119 V CB -1.030 30.789 31.823 -0.007 0.000 0.657 119 V HN 1.054 nan 8.190 nan 0.000 0.455 120 D N -0.254 120.151 120.400 0.008 0.000 2.144 120 D HA -0.125 4.514 4.640 -0.000 0.000 0.199 120 D C 2.100 178.406 176.300 0.010 0.000 0.984 120 D CA 1.231 55.233 54.000 0.003 0.000 0.834 120 D CB -0.152 40.649 40.800 0.002 0.000 0.955 120 D HN 0.431 nan 8.370 nan 0.000 0.465 121 A N 0.261 123.092 122.820 0.019 0.000 2.070 121 A HA -0.052 4.268 4.320 -0.000 0.000 0.220 121 A C 1.782 179.379 177.584 0.022 0.000 1.159 121 A CA 1.034 53.084 52.037 0.022 0.000 0.656 121 A CB -0.702 18.317 19.000 0.031 0.000 0.800 121 A HN 0.521 nan 8.150 nan 0.000 0.453 122 I N -5.591 114.993 120.570 0.022 0.000 3.654 122 I HA 0.272 4.442 4.170 -0.000 0.000 0.337 122 I C 1.095 177.216 176.117 0.008 0.000 1.568 122 I CA -0.357 60.955 61.300 0.020 0.000 1.115 122 I CB 0.405 38.423 38.000 0.029 0.000 1.300 122 I HN -0.117 nan 8.210 nan 0.000 0.471 123 M N 1.328 120.930 119.600 0.004 0.000 2.117 123 M HA 0.051 4.531 4.480 -0.000 0.000 0.262 123 M C -0.305 175.991 176.300 -0.006 0.000 1.065 123 M CA 1.572 56.869 55.300 -0.004 0.000 1.114 123 M CB -2.221 30.376 32.600 -0.005 0.000 1.361 123 M HN 0.195 nan 8.290 nan 0.000 0.408 124 P HA -0.145 nan 4.420 nan 0.000 0.215 124 P C 2.025 179.322 177.300 -0.005 0.000 1.157 124 P CA 1.208 64.307 63.100 -0.001 0.000 0.874 124 P CB -0.150 31.553 31.700 0.005 0.000 0.790 125 V N -0.820 119.092 119.914 -0.004 0.000 2.427 125 V HA -0.192 3.927 4.120 -0.000 0.000 0.248 125 V C 2.198 178.274 176.094 -0.030 0.000 1.051 125 V CA 1.610 63.903 62.300 -0.011 0.000 1.048 125 V CB -1.025 30.795 31.823 -0.005 0.000 0.666 125 V HN -0.013 nan 8.190 nan 0.000 0.456 126 L N -0.440 120.767 121.223 -0.028 0.000 2.093 126 L HA -0.141 4.198 4.340 -0.000 0.000 0.208 126 L C 2.562 179.404 176.870 -0.046 0.000 1.085 126 L CA 1.830 56.646 54.840 -0.040 0.000 0.755 126 L CB -0.640 41.401 42.059 -0.029 0.000 0.904 126 L HN 0.376 nan 8.230 nan 0.000 0.435 127 E N -0.112 120.068 120.200 -0.034 0.000 2.118 127 E HA -0.270 4.080 4.350 -0.000 0.000 0.195 127 E C 2.217 178.792 176.600 -0.042 0.000 0.992 127 E CA 0.982 57.361 56.400 -0.034 0.000 0.804 127 E CB -0.025 29.662 29.700 -0.022 0.000 0.741 127 E HN 0.207 nan 8.360 nan 0.000 0.458 128 R N 0.803 121.278 120.500 -0.041 0.000 2.092 128 R HA -0.051 4.289 4.340 -0.000 0.000 0.231 128 R C 2.075 178.320 176.300 -0.092 0.000 1.119 128 R CA 1.348 57.421 56.100 -0.045 0.000 0.970 128 R CB -0.159 30.126 30.300 -0.025 0.000 0.864 128 R HN 0.141 nan 8.270 nan 0.000 0.440 129 M N -0.134 119.396 119.600 -0.116 0.000 2.086 129 M HA -0.156 4.324 4.480 -0.000 0.000 0.261 129 M C 2.241 178.433 176.300 -0.180 0.000 1.067 129 M CA 2.133 57.318 55.300 -0.191 0.000 1.116 129 M CB -0.455 32.046 32.600 -0.165 0.000 1.348 129 M HN 0.271 nan 8.290 nan 0.000 0.407 130 E N 0.938 121.068 120.200 -0.116 0.000 2.085 130 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 130 E C 2.011 178.560 176.600 -0.086 0.000 0.994 130 E CA 1.519 57.863 56.400 -0.094 0.000 0.801 130 E CB -0.008 29.654 29.700 -0.063 0.000 0.743 130 E HN 0.369 nan 8.360 nan 0.000 0.453 131 K N 0.618 120.975 120.400 -0.073 0.000 2.009 131 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 131 K C 2.288 178.858 176.600 -0.050 0.000 1.049 131 K CA 2.036 58.293 56.287 -0.050 0.000 0.929 131 K CB -0.331 32.149 32.500 -0.033 0.000 0.714 131 K HN 0.400 nan 8.250 nan 0.000 0.440 132 I N -3.336 117.183 120.570 -0.085 0.000 3.793 132 I HA 0.256 4.426 4.170 -0.000 0.000 0.315 132 I C 0.668 176.728 176.117 -0.096 0.000 1.275 132 I CA 0.551 61.820 61.300 -0.052 0.000 1.214 132 I CB 0.183 38.160 38.000 -0.039 0.000 1.018 132 I HN 0.318 nan 8.210 nan 0.000 0.439 133 G N 2.541 111.239 108.800 -0.171 0.000 2.182 133 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.248 133 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.248 133 G C 0.027 174.756 174.900 -0.285 0.000 1.042 133 G CA 0.403 45.412 45.100 -0.153 0.000 0.775 133 G HN 0.575 nan 8.290 nan 0.000 0.501 134 M N 1.237 120.488 119.600 -0.580 0.000 2.144 134 M HA 0.487 4.967 4.480 -0.000 0.000 0.356 134 M C -2.062 174.062 176.300 -0.293 0.000 1.217 134 M CA -2.193 52.681 55.300 -0.709 0.000 1.087 134 M CB 1.167 33.167 32.600 -1.000 0.000 1.609 134 M HN -0.022 nan 8.290 nan 0.000 0.467 135 P HA 0.133 nan 4.420 nan 0.000 0.271 135 P C -1.304 175.955 177.300 -0.069 0.000 1.216 135 P CA -0.367 62.659 63.100 -0.122 0.000 0.776 135 P CB 0.533 32.122 31.700 -0.185 0.000 0.881 136 L N 4.441 125.634 121.223 -0.049 0.000 2.272 136 L HA 0.364 4.703 4.340 -0.000 0.000 0.289 136 L C -0.928 175.927 176.870 -0.025 0.000 1.032 136 L CA -0.281 54.532 54.840 -0.045 0.000 0.810 136 L CB 0.316 42.347 42.059 -0.047 0.000 1.205 136 L HN 0.186 nan 8.230 nan 0.000 0.422 137 L N 6.175 127.369 121.223 -0.048 0.000 2.282 137 L HA 0.589 4.929 4.340 -0.000 0.000 0.288 137 L C -0.744 176.042 176.870 -0.141 0.000 1.033 137 L CA -0.880 53.921 54.840 -0.065 0.000 0.807 137 L CB 1.574 43.595 42.059 -0.063 0.000 1.209 137 L HN 0.301 nan 8.230 nan 0.000 0.423 138 V N 1.934 121.768 119.914 -0.133 0.000 2.407 138 V HA 0.171 4.290 4.120 -0.000 0.000 0.291 138 V C -0.308 175.661 176.094 -0.209 0.000 1.018 138 V CA -0.594 61.601 62.300 -0.175 0.000 0.842 138 V CB 1.472 33.203 31.823 -0.152 0.000 0.996 138 V HN 0.689 nan 8.190 nan 0.000 0.426 139 H N 3.792 122.665 119.070 -0.328 0.000 3.067 139 H HA 0.448 5.004 4.556 -0.000 0.000 0.265 139 H C 0.820 175.887 175.328 -0.435 0.000 1.234 139 H CA -0.109 55.822 56.048 -0.195 0.000 1.452 139 H CB 0.653 30.376 29.762 -0.065 0.000 1.527 139 H HN 0.784 nan 8.280 nan 0.000 0.486 140 G N 5.282 113.784 108.800 -0.497 0.000 3.161 140 G HA2 0.157 4.117 3.960 -0.000 0.000 0.293 140 G HA3 0.157 4.117 3.960 -0.000 0.000 0.293 140 G C -0.611 173.820 174.900 -0.782 0.000 0.893 140 G CA -0.466 43.737 45.100 -1.494 0.000 1.756 140 G HN 0.699 nan 8.290 nan 0.000 0.549 141 E N 0.238 120.161 120.200 -0.462 0.000 2.340 141 E HA 0.394 4.743 4.350 -0.000 0.000 0.273 141 E C -0.412 176.267 176.600 0.132 0.000 0.891 141 E CA -0.963 55.432 56.400 -0.009 0.000 0.757 141 E CB 2.978 32.749 29.700 0.117 0.000 1.231 141 E HN 0.265 nan 8.360 nan 0.000 0.439 142 V N -0.567 119.433 119.914 0.143 0.000 2.644 142 V HA 0.451 4.570 4.120 -0.000 0.000 0.295 142 V C 0.728 176.777 176.094 -0.076 0.000 1.053 142 V CA -0.118 62.175 62.300 -0.013 0.000 0.987 142 V CB 1.287 32.988 31.823 -0.204 0.000 1.006 142 V HN 0.941 nan 8.190 nan 0.000 0.472 143 T N -0.740 113.761 114.554 -0.087 0.000 3.085 143 T HA 0.313 4.663 4.350 -0.000 0.000 0.264 143 T C 0.434 175.219 174.700 0.141 0.000 1.019 143 T CA -0.007 62.123 62.100 0.050 0.000 0.910 143 T CB -1.021 67.912 68.868 0.109 0.000 1.059 143 T HN 0.863 nan 8.240 nan 0.000 0.542 144 H N 0.785 119.885 119.070 0.050 0.000 2.886 144 H HA 0.473 5.029 4.556 -0.000 0.000 0.329 144 H C 1.604 176.952 175.328 0.033 0.000 1.044 144 H CA -0.433 55.637 56.048 0.038 0.000 1.456 144 H CB 1.190 30.973 29.762 0.036 0.000 1.464 144 H HN 0.312 nan 8.280 nan 0.000 0.573 145 A N 3.247 126.157 122.820 0.149 0.000 2.024 145 A HA -0.233 4.086 4.320 -0.000 0.000 0.220 145 A C 1.652 179.283 177.584 0.079 0.000 1.164 145 A CA 1.742 53.830 52.037 0.086 0.000 0.643 145 A CB -0.434 18.599 19.000 0.056 0.000 0.806 145 A HN 0.897 nan 8.150 nan 0.000 0.451 146 D N -0.867 119.590 120.400 0.094 0.000 2.363 146 D HA 0.102 4.742 4.640 -0.000 0.000 0.220 146 D C 0.392 176.740 176.300 0.081 0.000 0.994 146 D CA 0.220 54.267 54.000 0.078 0.000 0.890 146 D CB -0.336 40.507 40.800 0.072 0.000 0.906 146 D HN 0.469 nan 8.370 nan 0.000 0.530 147 I N 0.871 121.494 120.570 0.088 0.000 2.359 147 I HA 0.139 4.309 4.170 -0.000 0.000 0.294 147 I C 0.022 176.176 176.117 0.061 0.000 0.987 147 I CA -1.085 60.256 61.300 0.069 0.000 1.225 147 I CB 1.385 39.415 38.000 0.049 0.000 1.366 147 I HN -0.170 nan 8.210 nan 0.000 0.466 148 D N 4.855 125.299 120.400 0.073 0.000 2.458 148 D HA -0.017 4.623 4.640 -0.000 0.000 0.243 148 D C 1.252 177.594 176.300 0.070 0.000 1.146 148 D CA 0.244 54.301 54.000 0.095 0.000 0.877 148 D CB 0.963 41.845 40.800 0.137 0.000 1.176 148 D HN 0.528 nan 8.370 nan 0.000 0.461 149 I N 3.322 123.902 120.570 0.016 0.000 2.248 149 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 149 I C 1.083 177.073 176.117 -0.212 0.000 1.107 149 I CA 1.247 62.467 61.300 -0.133 0.000 1.373 149 I CB -0.039 37.809 38.000 -0.254 0.000 1.055 149 I HN 0.534 nan 8.210 nan 0.000 0.418 150 F N 0.628 120.592 119.950 0.023 0.000 2.502 150 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 150 F C 1.731 177.516 175.800 -0.024 0.000 1.111 150 F CA 0.671 58.670 58.000 -0.002 0.000 1.445 150 F CB -0.288 38.719 39.000 0.012 0.000 1.081 150 F HN 0.127 nan 8.300 nan 0.000 0.558 151 D N -0.642 119.836 120.400 0.129 0.000 2.339 151 D HA 0.050 4.690 4.640 -0.000 0.000 0.217 151 D C 2.014 178.340 176.300 0.043 0.000 1.050 151 D CA 0.264 54.312 54.000 0.079 0.000 0.856 151 D CB -0.121 40.728 40.800 0.081 0.000 0.922 151 D HN 0.233 nan 8.370 nan 0.000 0.518 152 R N 0.475 120.988 120.500 0.023 0.000 2.115 152 R HA -0.043 4.297 4.340 -0.000 0.000 0.226 152 R C 1.972 178.309 176.300 0.062 0.000 1.100 152 R CA 0.732 56.847 56.100 0.026 0.000 0.980 152 R CB 0.142 30.445 30.300 0.005 0.000 0.875 152 R HN 0.244 nan 8.270 nan 0.000 0.445 153 E N 0.781 121.005 120.200 0.040 0.000 2.046 153 E HA -0.137 4.212 4.350 -0.000 0.000 0.190 153 E C 1.940 178.626 176.600 0.144 0.000 0.982 153 E CA 1.024 57.475 56.400 0.085 0.000 0.800 153 E CB -0.013 29.683 29.700 -0.005 0.000 0.756 153 E HN 0.305 nan 8.360 nan 0.000 0.449 154 A N 1.544 124.406 122.820 0.070 0.000 1.908 154 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 154 A C 2.184 179.803 177.584 0.058 0.000 1.181 154 A CA 1.333 53.407 52.037 0.063 0.000 0.627 154 A CB -0.502 18.523 19.000 0.042 0.000 0.818 154 A HN 0.136 nan 8.150 nan 0.000 0.445 155 R N -1.546 118.988 120.500 0.057 0.000 2.105 155 R HA -0.131 4.209 4.340 -0.000 0.000 0.239 155 R C 1.906 178.220 176.300 0.024 0.000 1.135 155 R CA 1.449 57.566 56.100 0.028 0.000 0.967 155 R CB -1.199 29.111 30.300 0.016 0.000 0.861 155 R HN 0.651 nan 8.270 nan 0.000 0.442 156 F N 1.503 121.413 119.950 -0.067 0.000 2.126 156 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 156 F C 2.187 177.891 175.800 -0.160 0.000 1.096 156 F CA 1.310 59.251 58.000 -0.098 0.000 1.255 156 F CB -0.220 38.740 39.000 -0.067 0.000 0.997 156 F HN -0.129 nan 8.300 nan 0.000 0.479 157 I N 0.170 120.740 120.570 0.000 0.000 2.127 157 I HA -0.335 3.835 4.170 -0.000 0.000 0.241 157 I C 2.513 178.439 176.117 -0.319 0.000 1.075 157 I CA 2.058 63.203 61.300 -0.258 0.000 1.334 157 I CB -0.707 37.150 38.000 -0.237 0.000 1.040 157 I HN 0.257 nan 8.210 nan 0.000 0.405 158 E N 0.850 120.939 120.200 -0.186 0.000 2.047 158 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 158 E C 2.202 178.704 176.600 -0.164 0.000 0.987 158 E CA 1.904 58.222 56.400 -0.136 0.000 0.799 158 E CB 0.077 29.736 29.700 -0.068 0.000 0.752 158 E HN 0.528 nan 8.360 nan 0.000 0.449 159 S N -1.273 114.307 115.700 -0.200 0.000 2.486 159 S HA 0.053 4.522 4.470 -0.000 0.000 0.220 159 S C 1.597 176.019 174.600 -0.296 0.000 1.011 159 S CA 0.425 58.511 58.200 -0.190 0.000 0.921 159 S CB 0.925 64.047 63.200 -0.130 0.000 0.785 159 S HN 0.150 nan 8.310 nan 0.000 0.517 160 V N 0.271 119.858 119.914 -0.545 0.000 3.029 160 V HA 0.272 4.392 4.120 -0.000 0.000 0.230 160 V C 2.130 177.837 176.094 -0.646 0.000 1.254 160 V CA 0.730 62.609 62.300 -0.703 0.000 1.276 160 V CB -0.334 30.747 31.823 -1.237 0.000 1.080 160 V HN 0.378 nan 8.190 nan 0.000 0.495 161 M N 1.303 120.419 119.600 -0.807 0.000 2.059 161 M HA -0.133 4.347 4.480 -0.000 0.000 0.259 161 M C 2.011 178.191 176.300 -0.200 0.000 1.072 161 M CA 2.397 57.435 55.300 -0.437 0.000 1.117 161 M CB -0.485 31.859 32.600 -0.426 0.000 1.320 161 M HN 0.361 nan 8.290 nan 0.000 0.408 162 E N -0.029 120.059 120.200 -0.187 0.000 2.031 162 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 162 E C -0.851 175.732 176.600 -0.029 0.000 0.994 162 E CA 2.112 58.510 56.400 -0.004 0.000 0.800 162 E CB -1.479 28.226 29.700 0.009 0.000 0.752 162 E HN 0.384 nan 8.360 nan 0.000 0.447 163 P HA -0.143 nan 4.420 nan 0.000 0.217 163 P C 1.628 178.889 177.300 -0.064 0.000 1.150 163 P CA 0.918 63.977 63.100 -0.069 0.000 0.832 163 P CB -0.082 31.564 31.700 -0.091 0.000 0.787 164 L N 0.440 121.607 121.223 -0.092 0.000 2.017 164 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 164 L C 2.494 179.344 176.870 -0.034 0.000 1.073 164 L CA 1.850 56.649 54.840 -0.068 0.000 0.745 164 L CB -1.159 40.846 42.059 -0.089 0.000 0.894 164 L HN -0.233 nan 8.230 nan 0.000 0.432 165 R N -1.057 119.435 120.500 -0.014 0.000 2.189 165 R HA -0.143 4.197 4.340 -0.000 0.000 0.223 165 R C 2.252 178.557 176.300 0.008 0.000 1.092 165 R CA 1.204 57.312 56.100 0.013 0.000 0.989 165 R CB -0.229 30.107 30.300 0.059 0.000 0.876 165 R HN 0.493 nan 8.270 nan 0.000 0.457 166 Q N 0.113 119.915 119.800 0.003 0.000 2.083 166 Q HA -0.039 4.301 4.340 -0.000 0.000 0.198 166 Q C 2.049 178.043 176.000 -0.010 0.000 0.969 166 Q CA 1.242 57.045 55.803 -0.001 0.000 0.838 166 Q CB 0.103 28.840 28.738 -0.003 0.000 0.900 166 Q HN 0.104 nan 8.270 nan 0.000 0.436 167 R N -0.381 120.108 120.500 -0.017 0.000 2.148 167 R HA 0.043 4.383 4.340 -0.000 0.000 0.223 167 R C -0.155 176.134 176.300 -0.018 0.000 1.088 167 R CA 0.669 56.758 56.100 -0.018 0.000 0.985 167 R CB 0.271 30.558 30.300 -0.023 0.000 0.880 167 R HN 0.212 nan 8.270 nan 0.000 0.451 168 L N 1.220 122.432 121.223 -0.019 0.000 2.457 168 L HA 0.209 4.549 4.340 -0.000 0.000 0.252 168 L C 1.033 177.892 176.870 -0.018 0.000 1.132 168 L CA -0.348 54.479 54.840 -0.021 0.000 0.938 168 L CB 1.660 43.703 42.059 -0.027 0.000 1.246 168 L HN 0.062 nan 8.230 nan 0.000 0.476 169 T N -2.787 111.757 114.554 -0.016 0.000 3.007 169 T HA -0.077 4.273 4.350 -0.000 0.000 0.270 169 T C 1.429 176.118 174.700 -0.019 0.000 1.107 169 T CA 0.990 63.082 62.100 -0.013 0.000 1.118 169 T CB 0.253 69.114 68.868 -0.012 0.000 0.889 169 T HN 0.496 nan 8.240 nan 0.000 0.506 170 A N 0.149 122.952 122.820 -0.028 0.000 2.348 170 A HA 0.582 4.901 4.320 -0.000 0.000 0.224 170 A C 0.620 178.173 177.584 -0.052 0.000 1.227 170 A CA -0.526 51.488 52.037 -0.039 0.000 0.885 170 A CB -0.187 18.788 19.000 -0.041 0.000 0.933 170 A HN 0.464 nan 8.150 nan 0.000 0.506 171 L N 0.898 122.096 121.223 -0.042 0.000 2.319 171 L HA 0.351 4.691 4.340 -0.000 0.000 0.280 171 L C -0.215 176.636 176.870 -0.032 0.000 1.099 171 L CA 0.030 54.840 54.840 -0.050 0.000 0.828 171 L CB 0.553 42.589 42.059 -0.039 0.000 1.150 171 L HN 0.135 nan 8.230 nan 0.000 0.442 172 K N 3.946 124.310 120.400 -0.060 0.000 2.234 172 K HA 0.592 4.912 4.320 -0.000 0.000 0.282 172 K C -1.179 175.468 176.600 0.079 0.000 1.039 172 K CA -0.391 55.884 56.287 -0.019 0.000 0.928 172 K CB 1.414 33.772 32.500 -0.236 0.000 1.039 172 K HN 0.419 nan 8.250 nan 0.000 0.470 173 V N 3.275 123.320 119.914 0.218 0.000 2.623 173 V HA 0.250 4.369 4.120 -0.000 0.000 0.304 173 V C -0.839 175.317 176.094 0.104 0.000 1.054 173 V CA -1.031 61.344 62.300 0.125 0.000 0.882 173 V CB 2.030 33.894 31.823 0.068 0.000 1.002 173 V HN 0.442 nan 8.190 nan 0.000 0.424 174 V N 4.917 124.854 119.914 0.039 0.000 2.350 174 V HA 0.366 4.486 4.120 -0.000 0.000 0.276 174 V C -0.170 175.938 176.094 0.022 0.000 1.028 174 V CA -0.348 61.920 62.300 -0.053 0.000 0.860 174 V CB 1.389 33.210 31.823 -0.005 0.000 0.990 174 V HN 0.791 nan 8.190 nan 0.000 0.453 175 F N 4.841 124.709 119.950 -0.136 0.000 2.494 175 F HA 0.237 4.764 4.527 -0.000 0.000 0.351 175 F C 1.038 176.714 175.800 -0.207 0.000 1.205 175 F CA -0.643 57.283 58.000 -0.125 0.000 1.125 175 F CB 0.323 39.294 39.000 -0.049 0.000 1.268 175 F HN 0.549 nan 8.300 nan 0.000 0.593 176 E N 4.019 124.241 120.200 0.036 0.000 2.390 176 E HA -0.047 4.303 4.350 -0.000 0.000 0.261 176 E C 0.192 176.524 176.600 -0.446 0.000 1.076 176 E CA -0.129 56.115 56.400 -0.260 0.000 0.905 176 E CB 0.218 29.673 29.700 -0.409 0.000 0.984 176 E HN 0.695 nan 8.360 nan 0.000 0.427 177 H N -1.157 117.833 119.070 -0.133 0.000 2.133 177 H HA -0.219 4.337 4.556 -0.000 0.000 0.319 177 H C 0.076 175.172 175.328 -0.387 0.000 0.911 177 H CA 0.428 56.327 56.048 -0.248 0.000 1.058 177 H CB -2.559 27.027 29.762 -0.293 0.000 1.594 177 H HN 0.433 nan 8.280 nan 0.000 0.331 178 I N -1.746 118.660 120.570 -0.273 0.000 2.754 178 I HA 0.330 4.500 4.170 -0.000 0.000 0.285 178 I C 1.080 176.960 176.117 -0.395 0.000 1.166 178 I CA 0.310 61.330 61.300 -0.467 0.000 1.417 178 I CB 1.343 38.968 38.000 -0.624 0.000 1.382 178 I HN 0.547 nan 8.210 nan 0.000 0.588 179 T N -0.229 114.088 114.554 -0.394 0.000 3.087 179 T HA 0.215 4.564 4.350 -0.000 0.000 0.283 179 T C 0.455 175.054 174.700 -0.168 0.000 0.956 179 T CA 0.342 62.239 62.100 -0.337 0.000 0.894 179 T CB -0.327 68.268 68.868 -0.455 0.000 1.160 179 T HN 0.916 nan 8.240 nan 0.000 0.532 180 T N -1.088 113.364 114.554 -0.169 0.000 2.907 180 T HA 0.520 4.869 4.350 -0.000 0.000 0.292 180 T C 0.755 175.512 174.700 0.094 0.000 1.043 180 T CA -0.840 61.221 62.100 -0.064 0.000 1.003 180 T CB 2.812 71.563 68.868 -0.195 0.000 1.084 180 T HN 0.027 nan 8.240 nan 0.000 0.483 181 K N 0.722 121.337 120.400 0.359 0.000 2.103 181 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 181 K C 1.077 177.727 176.600 0.083 0.000 1.048 181 K CA 2.172 58.543 56.287 0.139 0.000 0.930 181 K CB -0.457 32.086 32.500 0.071 0.000 0.716 181 K HN 0.698 nan 8.250 nan 0.000 0.444 182 D N 0.377 120.847 120.400 0.117 0.000 2.116 182 D HA -0.198 4.442 4.640 -0.000 0.000 0.193 182 D C 1.801 178.148 176.300 0.077 0.000 0.998 182 D CA 1.831 55.882 54.000 0.086 0.000 0.836 182 D CB -0.120 40.725 40.800 0.076 0.000 0.951 182 D HN 0.396 nan 8.370 nan 0.000 0.449 183 A N 0.527 123.342 122.820 -0.009 0.000 1.930 183 A HA 0.188 4.507 4.320 -0.000 0.000 0.215 183 A C 2.224 179.756 177.584 -0.086 0.000 1.176 183 A CA 1.518 53.498 52.037 -0.094 0.000 0.632 183 A CB -0.770 17.893 19.000 -0.562 0.000 0.819 183 A HN 0.223 nan 8.150 nan 0.000 0.445 184 A N 0.350 123.103 122.820 -0.111 0.000 1.902 184 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 184 A C 1.767 179.274 177.584 -0.130 0.000 1.181 184 A CA 1.958 53.913 52.037 -0.136 0.000 0.623 184 A CB -0.585 18.347 19.000 -0.113 0.000 0.818 184 A HN 0.437 nan 8.150 nan 0.000 0.443 185 D N -1.710 118.660 120.400 -0.049 0.000 2.097 185 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 185 D C 1.711 178.012 176.300 0.001 0.000 0.989 185 D CA 1.532 55.510 54.000 -0.036 0.000 0.827 185 D CB -0.518 40.291 40.800 0.015 0.000 0.966 185 D HN 0.563 nan 8.370 nan 0.000 0.456 186 Y N 1.500 121.783 120.300 -0.028 0.000 2.128 186 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 186 Y C 2.261 178.168 175.900 0.011 0.000 1.154 186 Y CA 1.242 59.358 58.100 0.027 0.000 1.149 186 Y CB -0.404 38.130 38.460 0.124 0.000 0.976 186 Y HN -0.196 nan 8.280 nan 0.000 0.505 187 V N 0.744 120.679 119.914 0.035 0.000 2.307 187 V HA -0.279 3.841 4.120 -0.000 0.000 0.245 187 V C 2.534 178.485 176.094 -0.238 0.000 1.045 187 V CA 2.173 64.440 62.300 -0.054 0.000 1.024 187 V CB -0.730 31.085 31.823 -0.013 0.000 0.651 187 V HN 0.339 nan 8.190 nan 0.000 0.449 188 R N 0.145 120.362 120.500 -0.471 0.000 2.103 188 R HA -0.214 4.126 4.340 -0.000 0.000 0.242 188 R C 1.589 177.729 176.300 -0.266 0.000 1.142 188 R CA 2.136 57.808 56.100 -0.713 0.000 0.960 188 R CB -0.242 29.739 30.300 -0.532 0.000 0.858 188 R HN 0.479 nan 8.270 nan 0.000 0.439 189 D N -0.552 119.738 120.400 -0.184 0.000 2.340 189 D HA 0.093 4.733 4.640 -0.000 0.000 0.220 189 D C 0.527 176.749 176.300 -0.129 0.000 1.039 189 D CA 0.463 54.393 54.000 -0.117 0.000 0.866 189 D CB 0.362 41.101 40.800 -0.102 0.000 0.913 189 D HN 0.346 nan 8.370 nan 0.000 0.523 190 G N 0.452 109.158 108.800 -0.157 0.000 2.563 190 G HA2 0.282 4.242 3.960 -0.000 0.000 0.283 190 G HA3 0.282 4.242 3.960 -0.000 0.000 0.283 190 G C 0.473 175.361 174.900 -0.020 0.000 1.309 190 G CA -0.475 44.531 45.100 -0.156 0.000 1.022 190 G HN 0.191 nan 8.290 nan 0.000 0.501 191 N N -1.938 116.754 118.700 -0.013 0.000 2.566 191 N HA 0.231 4.971 4.740 -0.000 0.000 0.299 191 N C 0.612 176.164 175.510 0.069 0.000 1.277 191 N CA -0.522 52.543 53.050 0.025 0.000 0.965 191 N CB 0.423 38.914 38.487 0.006 0.000 1.142 191 N HN 0.363 nan 8.380 nan 0.000 0.596 192 E N -0.960 119.278 120.200 0.062 0.000 2.418 192 E HA 0.031 4.381 4.350 -0.000 0.000 0.197 192 E C 0.782 177.480 176.600 0.164 0.000 1.026 192 E CA 0.744 57.198 56.400 0.089 0.000 0.862 192 E CB -0.237 29.481 29.700 0.030 0.000 0.799 192 E HN 0.479 nan 8.360 nan 0.000 0.518 193 R N 0.149 120.728 120.500 0.133 0.000 2.334 193 R HA 0.228 4.568 4.340 -0.000 0.000 0.220 193 R C -0.269 176.224 176.300 0.321 0.000 0.917 193 R CA -0.151 56.048 56.100 0.164 0.000 1.073 193 R CB 0.170 30.497 30.300 0.046 0.000 1.056 193 R HN 0.053 nan 8.270 nan 0.000 0.506 194 L N 0.356 121.737 121.223 0.263 0.000 2.349 194 L HA 0.642 4.982 4.340 -0.000 0.000 0.278 194 L C -0.956 175.886 176.870 -0.048 0.000 0.996 194 L CA -0.555 54.361 54.840 0.128 0.000 0.825 194 L CB 1.609 43.709 42.059 0.068 0.000 1.243 194 L HN 0.001 nan 8.230 nan 0.000 0.412 195 A N 3.695 126.296 122.820 -0.365 0.000 2.475 195 A HA 1.066 5.385 4.320 -0.000 0.000 0.281 195 A C -1.328 176.020 177.584 -0.394 0.000 1.263 195 A CA -0.123 51.568 52.037 -0.577 0.000 0.776 195 A CB 1.573 19.749 19.000 -1.374 0.000 1.347 195 A HN 1.316 nan 8.150 nan 0.000 0.443 196 A N -0.644 121.841 122.820 -0.558 0.000 2.594 196 A HA 0.826 5.146 4.320 -0.000 0.000 0.295 196 A C -0.344 176.842 177.584 -0.664 0.000 1.071 196 A CA 0.172 51.961 52.037 -0.413 0.000 0.685 196 A CB 0.992 19.860 19.000 -0.220 0.000 1.285 196 A HN 1.982 nan 8.150 nan 0.000 0.405 197 T N -0.868 113.461 114.554 -0.375 0.000 2.918 197 T HA 0.820 5.170 4.350 -0.000 0.000 0.286 197 T C -0.436 174.240 174.700 -0.041 0.000 1.026 197 T CA -0.528 61.440 62.100 -0.220 0.000 1.031 197 T CB 0.982 69.844 68.868 -0.010 0.000 1.046 197 T HN 0.576 nan 8.240 nan 0.000 0.479 198 I N 2.131 122.790 120.570 0.148 0.000 2.533 198 I HA 0.364 4.534 4.170 -0.000 0.000 0.290 198 I C 0.719 177.097 176.117 0.435 0.000 1.056 198 I CA -1.050 60.398 61.300 0.247 0.000 1.057 198 I CB 2.628 40.793 38.000 0.274 0.000 1.240 198 I HN 0.954 nan 8.210 nan 0.000 0.423 199 T N 2.006 116.760 114.554 0.334 0.000 2.828 199 T HA 0.303 4.653 4.350 -0.000 0.000 0.290 199 T C -1.717 173.065 174.700 0.137 0.000 1.019 199 T CA -1.426 60.833 62.100 0.266 0.000 1.031 199 T CB 1.249 70.215 68.868 0.163 0.000 1.001 199 T HN 0.386 nan 8.240 nan 0.000 0.531 200 P HA -0.142 nan 4.420 nan 0.000 0.217 200 P C 1.741 178.891 177.300 -0.249 0.000 1.151 200 P CA 1.099 63.916 63.100 -0.472 0.000 0.828 200 P CB -0.009 31.273 31.700 -0.696 0.000 0.788 201 Q N 0.379 119.975 119.800 -0.340 0.000 2.124 201 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 201 Q C 1.658 177.605 176.000 -0.089 0.000 0.977 201 Q CA 1.753 57.486 55.803 -0.115 0.000 0.850 201 Q CB -1.698 26.916 28.738 -0.205 0.000 0.901 201 Q HN 0.409 nan 8.270 nan 0.000 0.429 202 H N 0.308 119.386 119.070 0.014 0.000 2.524 202 H HA 0.154 4.710 4.556 -0.000 0.000 0.282 202 H C 1.924 177.262 175.328 0.016 0.000 1.016 202 H CA 0.883 56.953 56.048 0.037 0.000 1.270 202 H CB 0.231 30.000 29.762 0.011 0.000 1.394 202 H HN 0.124 nan 8.280 nan 0.000 0.568 203 L N -0.767 120.494 121.223 0.063 0.000 2.202 203 L HA -0.010 4.330 4.340 -0.000 0.000 0.205 203 L C 1.977 178.779 176.870 -0.114 0.000 1.083 203 L CA 0.744 55.576 54.840 -0.013 0.000 0.790 203 L CB -0.084 41.967 42.059 -0.012 0.000 0.942 203 L HN 0.315 nan 8.230 nan 0.000 0.452 204 M N -1.395 118.055 119.600 -0.250 0.000 2.334 204 M HA 0.078 4.557 4.480 -0.000 0.000 0.266 204 M C -0.040 175.800 176.300 -0.767 0.000 1.082 204 M CA 1.252 56.195 55.300 -0.594 0.000 1.141 204 M CB 0.353 32.394 32.600 -0.932 0.000 1.380 204 M HN -0.013 nan 8.290 nan 0.000 0.440 205 F N -0.404 119.502 119.950 -0.074 0.000 2.640 205 F HA 0.350 4.876 4.527 -0.000 0.000 0.324 205 F C -0.075 175.822 175.800 0.162 0.000 1.077 205 F CA -1.348 56.580 58.000 -0.120 0.000 0.965 205 F CB 1.303 40.214 39.000 -0.149 0.000 1.351 205 F HN 0.032 nan 8.300 nan 0.000 0.487 206 N N -1.116 117.972 118.700 0.646 0.000 2.761 206 N HA 0.358 5.098 4.740 -0.000 0.000 0.283 206 N C 0.212 175.931 175.510 0.348 0.000 1.377 206 N CA -1.104 52.187 53.050 0.401 0.000 0.791 206 N CB 0.881 39.537 38.487 0.282 0.000 1.540 206 N HN 0.569 nan 8.380 nan 0.000 0.539 207 R N -0.608 120.038 120.500 0.243 0.000 2.200 207 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 207 R C 0.287 176.651 176.300 0.106 0.000 1.127 207 R CA 1.289 57.513 56.100 0.206 0.000 0.989 207 R CB -0.792 29.646 30.300 0.230 0.000 0.869 207 R HN 0.438 nan 8.270 nan 0.000 0.459 208 N N 1.161 119.873 118.700 0.021 0.000 2.149 208 N HA -0.143 4.596 4.740 -0.000 0.000 0.188 208 N C 1.304 176.735 175.510 -0.133 0.000 1.019 208 N CA 1.518 54.510 53.050 -0.097 0.000 0.857 208 N CB -0.387 37.983 38.487 -0.196 0.000 0.997 208 N HN 0.539 nan 8.380 nan 0.000 0.426 209 H N -0.859 118.230 119.070 0.032 0.000 2.457 209 H HA 0.062 4.618 4.556 -0.000 0.000 0.294 209 H C 1.909 177.176 175.328 -0.102 0.000 1.064 209 H CA 1.033 57.045 56.048 -0.060 0.000 1.330 209 H CB 0.031 29.707 29.762 -0.143 0.000 1.395 209 H HN 0.187 nan 8.280 nan 0.000 0.541 210 M N -0.203 119.439 119.600 0.069 0.000 2.447 210 M HA 0.035 4.515 4.480 -0.000 0.000 0.264 210 M C 0.550 176.873 176.300 0.038 0.000 1.095 210 M CA 1.327 56.658 55.300 0.052 0.000 1.125 210 M CB 0.514 33.183 32.600 0.115 0.000 1.389 210 M HN 0.261 nan 8.290 nan 0.000 0.459 211 L N -1.380 119.860 121.223 0.029 0.000 2.902 211 L HA 0.269 4.608 4.340 -0.000 0.000 0.254 211 L C -0.038 176.828 176.870 -0.006 0.000 1.115 211 L CA -0.451 54.400 54.840 0.018 0.000 0.947 211 L CB 1.151 43.233 42.059 0.039 0.000 1.369 211 L HN -0.182 nan 8.230 nan 0.000 0.538 212 V N 1.424 121.324 119.914 -0.024 0.000 2.461 212 V HA 0.487 4.606 4.120 -0.000 0.000 0.275 212 V C 1.204 177.283 176.094 -0.025 0.000 1.047 212 V CA 0.548 62.829 62.300 -0.033 0.000 0.955 212 V CB 0.558 32.346 31.823 -0.057 0.000 0.988 212 V HN 0.544 nan 8.190 nan 0.000 0.471 213 G N 3.327 112.116 108.800 -0.018 0.000 2.141 213 G HA2 0.180 4.139 3.960 -0.000 0.000 0.242 213 G HA3 0.180 4.139 3.960 -0.000 0.000 0.242 213 G C 0.551 175.445 174.900 -0.010 0.000 0.982 213 G CA -0.144 44.949 45.100 -0.013 0.000 0.662 213 G HN 2.144 nan 8.290 nan 0.000 0.527 214 G N -2.630 106.164 108.800 -0.011 0.000 2.321 214 G HA2 0.464 4.424 3.960 -0.000 0.000 0.339 214 G HA3 0.464 4.424 3.960 -0.000 0.000 0.339 214 G C -0.713 174.181 174.900 -0.010 0.000 1.518 214 G CA 0.198 45.292 45.100 -0.010 0.000 0.994 214 G HN 1.670 nan 8.290 nan 0.000 0.668 215 V N 1.135 121.039 119.914 -0.015 0.000 2.432 215 V HA 0.747 4.867 4.120 -0.000 0.000 0.275 215 V C 0.390 176.471 176.094 -0.022 0.000 1.043 215 V CA -0.595 61.692 62.300 -0.021 0.000 0.925 215 V CB 0.826 32.625 31.823 -0.040 0.000 0.985 215 V HN 0.669 nan 8.190 nan 0.000 0.466 216 R N 7.909 128.403 120.500 -0.011 0.000 2.335 216 R HA 0.344 4.684 4.340 -0.000 0.000 0.302 216 R C -1.903 174.398 176.300 0.000 0.000 1.147 216 R CA -1.619 54.481 56.100 0.000 0.000 1.111 216 R CB 1.296 31.596 30.300 0.000 0.000 1.122 216 R HN 0.619 nan 8.270 nan 0.000 0.557 217 P HA -0.163 nan 4.420 nan 0.000 0.222 217 P C 0.465 177.713 177.300 -0.086 0.000 1.147 217 P CA 1.150 64.186 63.100 -0.107 0.000 0.790 217 P CB 0.251 31.808 31.700 -0.238 0.000 0.780 218 H N -0.733 118.392 119.070 0.091 0.000 2.559 218 H HA 0.156 4.712 4.556 -0.000 0.000 0.273 218 H C 1.752 177.155 175.328 0.125 0.000 1.000 218 H CA 0.619 56.736 56.048 0.115 0.000 1.195 218 H CB -0.095 29.723 29.762 0.094 0.000 1.368 218 H HN 0.243 nan 8.280 nan 0.000 0.592 219 L N -0.051 121.271 121.223 0.164 0.000 2.607 219 L HA 0.036 4.376 4.340 -0.000 0.000 0.228 219 L C 0.219 177.164 176.870 0.125 0.000 1.123 219 L CA -0.244 54.666 54.840 0.117 0.000 0.890 219 L CB 0.062 42.127 42.059 0.011 0.000 1.103 219 L HN 0.088 nan 8.230 nan 0.000 0.468 220 Y N 2.261 122.567 120.300 0.010 0.000 2.436 220 Y HA 0.322 4.872 4.550 -0.000 0.000 0.343 220 Y C 0.173 176.075 175.900 0.003 0.000 1.008 220 Y CA -1.356 56.740 58.100 -0.007 0.000 1.241 220 Y CB 0.302 38.739 38.460 -0.038 0.000 1.153 220 Y HN 0.212 nan 8.280 nan 0.000 0.521 221 C N 5.563 124.564 119.300 -0.498 0.000 3.318 221 C HA 0.776 5.236 4.460 -0.000 0.000 0.322 221 C C -1.453 173.279 174.990 -0.429 0.000 1.398 221 C CA -1.618 57.147 59.018 -0.422 0.000 1.339 221 C CB 0.841 28.476 27.740 -0.176 0.000 1.668 221 C HN 0.818 nan 8.230 nan 0.000 0.462 222 L N 1.383 122.435 121.223 -0.284 0.000 2.334 222 L HA 0.617 4.957 4.340 -0.000 0.000 0.276 222 L C -2.322 174.363 176.870 -0.307 0.000 1.014 222 L CA -1.766 52.958 54.840 -0.193 0.000 0.815 222 L CB 1.842 43.872 42.059 -0.048 0.000 1.268 222 L HN 0.470 nan 8.230 nan 0.000 0.428 223 P HA 0.089 nan 4.420 nan 0.000 0.269 223 P C -0.263 176.972 177.300 -0.108 0.000 1.209 223 P CA -0.325 62.626 63.100 -0.248 0.000 0.776 223 P CB 0.623 32.128 31.700 -0.326 0.000 0.876 224 I N 2.672 123.166 120.570 -0.127 0.000 2.752 224 I HA -0.070 4.100 4.170 -0.000 0.000 0.287 224 I C 0.175 176.353 176.117 0.102 0.000 1.188 224 I CA 0.181 61.431 61.300 -0.083 0.000 1.427 224 I CB 0.027 37.848 38.000 -0.297 0.000 1.365 224 I HN 0.182 nan 8.210 nan 0.000 0.585 225 L N 7.683 129.025 121.223 0.199 0.000 2.559 225 L HA -0.003 4.337 4.340 -0.000 0.000 0.282 225 L C 0.488 177.580 176.870 0.370 0.000 1.232 225 L CA 0.378 55.395 54.840 0.295 0.000 0.885 225 L CB -0.229 41.977 42.059 0.244 0.000 1.131 225 L HN 0.570 nan 8.230 nan 0.000 0.498 226 K N 2.798 123.392 120.400 0.324 0.000 2.393 226 K HA 0.451 4.771 4.320 -0.000 0.000 0.241 226 K C -0.310 176.451 176.600 0.270 0.000 1.055 226 K CA -0.893 55.582 56.287 0.313 0.000 0.951 226 K CB 0.897 33.473 32.500 0.127 0.000 1.285 226 K HN 0.510 nan 8.250 nan 0.000 0.500 227 R N -0.015 120.643 120.500 0.264 0.000 2.707 227 R HA 0.084 4.424 4.340 -0.000 0.000 0.270 227 R C 0.851 177.243 176.300 0.154 0.000 1.083 227 R CA -0.117 56.076 56.100 0.154 0.000 1.182 227 R CB 0.038 30.380 30.300 0.069 0.000 1.084 227 R HN 0.534 nan 8.270 nan 0.000 0.528 228 N N 0.917 119.662 118.700 0.075 0.000 2.205 228 N HA -0.198 4.542 4.740 -0.000 0.000 0.186 228 N C 1.595 177.112 175.510 0.011 0.000 1.015 228 N CA 1.841 54.930 53.050 0.065 0.000 0.862 228 N CB -0.321 38.191 38.487 0.040 0.000 0.986 228 N HN 0.742 nan 8.380 nan 0.000 0.429 229 I N -1.980 118.545 120.570 -0.075 0.000 2.361 229 I HA -0.197 3.972 4.170 -0.000 0.000 0.251 229 I C 1.801 177.789 176.117 -0.214 0.000 1.133 229 I CA 1.549 62.746 61.300 -0.171 0.000 1.413 229 I CB -0.670 37.182 38.000 -0.247 0.000 1.073 229 I HN 0.163 nan 8.210 nan 0.000 0.424 230 H N 0.759 119.842 119.070 0.020 0.000 2.333 230 H HA -0.098 4.458 4.556 -0.000 0.000 0.302 230 H C 2.112 177.450 175.328 0.018 0.000 1.075 230 H CA 1.870 57.928 56.048 0.017 0.000 1.348 230 H CB -0.417 29.367 29.762 0.036 0.000 1.393 230 H HN 0.566 nan 8.280 nan 0.000 0.509 231 Q N 0.676 120.569 119.800 0.155 0.000 2.077 231 Q HA -0.195 4.145 4.340 -0.000 0.000 0.206 231 Q C 2.042 178.064 176.000 0.038 0.000 0.989 231 Q CA 1.443 57.309 55.803 0.106 0.000 0.853 231 Q CB 0.244 29.057 28.738 0.125 0.000 0.907 231 Q HN 0.345 nan 8.270 nan 0.000 0.418 232 Q N -0.329 119.479 119.800 0.014 0.000 2.124 232 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 232 Q C 1.941 177.920 176.000 -0.035 0.000 0.977 232 Q CA 1.422 57.214 55.803 -0.018 0.000 0.850 232 Q CB -0.483 28.239 28.738 -0.026 0.000 0.901 232 Q HN 0.491 nan 8.270 nan 0.000 0.429 233 A N 0.685 123.487 122.820 -0.031 0.000 1.933 233 A HA -0.126 4.193 4.320 -0.000 0.000 0.218 233 A C 2.245 179.798 177.584 -0.050 0.000 1.175 233 A CA 1.049 53.061 52.037 -0.041 0.000 0.628 233 A CB -0.645 18.338 19.000 -0.029 0.000 0.814 233 A HN 0.322 nan 8.150 nan 0.000 0.444 234 L N -1.217 119.987 121.223 -0.031 0.000 2.056 234 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 234 L C 2.854 179.675 176.870 -0.080 0.000 1.078 234 L CA 1.493 56.307 54.840 -0.044 0.000 0.749 234 L CB -0.514 41.541 42.059 -0.007 0.000 0.901 234 L HN 0.333 nan 8.230 nan 0.000 0.433 235 R N 0.144 120.592 120.500 -0.086 0.000 2.081 235 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 235 R C 2.188 178.393 176.300 -0.158 0.000 1.131 235 R CA 1.436 57.448 56.100 -0.147 0.000 0.960 235 R CB -0.276 29.955 30.300 -0.114 0.000 0.856 235 R HN 0.436 nan 8.270 nan 0.000 0.436 236 E N 0.499 120.637 120.200 -0.103 0.000 2.106 236 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 236 E C 1.891 178.439 176.600 -0.086 0.000 0.984 236 E CA 0.847 57.196 56.400 -0.085 0.000 0.806 236 E CB -0.061 29.601 29.700 -0.063 0.000 0.750 236 E HN 0.107 nan 8.360 nan 0.000 0.458 237 L N 0.937 122.103 121.223 -0.095 0.000 1.994 237 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 237 L C 2.454 179.307 176.870 -0.028 0.000 1.071 237 L CA 1.547 56.336 54.840 -0.086 0.000 0.745 237 L CB -0.571 41.419 42.059 -0.115 0.000 0.892 237 L HN 0.123 nan 8.230 nan 0.000 0.431 238 V N -2.184 117.678 119.914 -0.088 0.000 2.427 238 V HA -0.105 4.015 4.120 -0.000 0.000 0.248 238 V C 2.437 178.456 176.094 -0.124 0.000 1.051 238 V CA 1.472 63.707 62.300 -0.108 0.000 1.048 238 V CB -1.887 29.677 31.823 -0.432 0.000 0.666 238 V HN 0.430 nan 8.190 nan 0.000 0.456 239 A N 1.419 124.111 122.820 -0.214 0.000 2.119 239 A HA -0.063 4.256 4.320 -0.000 0.000 0.217 239 A C 2.495 180.129 177.584 0.084 0.000 1.153 239 A CA 1.798 53.794 52.037 -0.068 0.000 0.692 239 A CB -0.832 18.101 19.000 -0.111 0.000 0.799 239 A HN 0.962 nan 8.150 nan 0.000 0.458 240 S N -1.629 114.076 115.700 0.009 0.000 2.453 240 S HA 0.269 4.739 4.470 -0.000 0.000 0.231 240 S C 1.604 176.099 174.600 -0.175 0.000 1.005 240 S CA 1.304 59.500 58.200 -0.007 0.000 0.949 240 S CB -0.478 62.727 63.200 0.009 0.000 0.774 240 S HN 1.879 nan 8.310 nan 0.000 0.510 241 G N 0.424 109.014 108.800 -0.349 0.000 2.176 241 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.253 241 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.253 241 G C -0.061 174.732 174.900 -0.178 0.000 0.979 241 G CA -0.047 44.590 45.100 -0.772 0.000 0.641 241 G HN 0.710 nan 8.290 nan 0.000 0.530 242 F N 2.686 122.556 119.950 -0.132 0.000 2.604 242 F HA 0.291 4.818 4.527 -0.000 0.000 0.393 242 F C 1.225 177.027 175.800 0.002 0.000 1.043 242 F CA 0.433 58.403 58.000 -0.051 0.000 1.227 242 F CB 0.623 39.600 39.000 -0.037 0.000 1.016 242 F HN 0.210 nan 8.300 nan 0.000 0.556 243 N N 4.783 123.103 118.700 -0.633 0.000 2.235 243 N HA 0.048 4.787 4.740 -0.000 0.000 0.209 243 N C 0.246 175.506 175.510 -0.417 0.000 1.122 243 N CA 0.169 53.000 53.050 -0.366 0.000 0.845 243 N CB -0.095 38.268 38.487 -0.207 0.000 1.004 243 N HN 0.723 nan 8.380 nan 0.000 0.499 244 R N -0.003 119.978 120.500 -0.865 0.000 2.652 244 R HA 0.294 4.633 4.340 -0.000 0.000 0.372 244 R C -0.849 175.329 176.300 -0.203 0.000 1.104 244 R CA -0.195 55.655 56.100 -0.416 0.000 1.072 244 R CB 0.974 31.043 30.300 -0.385 0.000 1.367 244 R HN 0.056 nan 8.270 nan 0.000 0.577 245 V N 1.332 121.216 119.914 -0.050 0.000 2.628 245 V HA 0.701 4.821 4.120 -0.000 0.000 0.306 245 V C -1.395 174.662 176.094 -0.062 0.000 1.045 245 V CA -0.695 61.551 62.300 -0.090 0.000 0.905 245 V CB 1.381 33.355 31.823 0.251 0.000 0.997 245 V HN 0.236 nan 8.190 nan 0.000 0.436 246 F N 3.411 123.232 119.950 -0.214 0.000 2.711 246 F HA 0.566 5.093 4.527 -0.000 0.000 0.313 246 F C -0.899 174.340 175.800 -0.934 0.000 1.141 246 F CA -1.389 56.178 58.000 -0.723 0.000 0.941 246 F CB 1.424 40.147 39.000 -0.462 0.000 1.349 246 F HN 0.505 nan 8.300 nan 0.000 0.464 247 L N 1.813 122.433 121.223 -1.006 0.000 2.534 247 L HA 0.556 4.896 4.340 -0.000 0.000 0.271 247 L C 0.008 176.928 176.870 0.083 0.000 1.178 247 L CA 0.482 54.953 54.840 -0.614 0.000 0.907 247 L CB 0.085 41.864 42.059 -0.465 0.000 1.164 247 L HN 0.981 nan 8.230 nan 0.000 0.482 248 G N 1.912 110.818 108.800 0.176 0.000 2.704 248 G HA2 0.282 4.242 3.960 -0.000 0.000 0.279 248 G HA3 0.282 4.242 3.960 -0.000 0.000 0.279 248 G C 0.511 175.553 174.900 0.237 0.000 1.510 248 G CA 0.248 45.493 45.100 0.243 0.000 1.144 248 G HN 0.715 nan 8.290 nan 0.000 0.564 249 T N -0.455 114.207 114.554 0.179 0.000 2.867 249 T HA -0.033 4.317 4.350 -0.000 0.000 0.268 249 T C 1.192 175.931 174.700 0.064 0.000 1.057 249 T CA 1.197 63.380 62.100 0.139 0.000 1.136 249 T CB -0.154 68.739 68.868 0.042 0.000 0.874 249 T HN 0.635 nan 8.240 nan 0.000 0.466 250 D N 1.057 121.506 120.400 0.082 0.000 2.751 250 D HA -0.169 4.471 4.640 -0.000 0.000 0.233 250 D C -0.150 176.269 176.300 0.199 0.000 1.149 250 D CA 0.692 54.769 54.000 0.128 0.000 0.682 250 D CB -1.752 39.016 40.800 -0.054 0.000 1.068 250 D HN 0.578 nan 8.370 nan 0.000 0.429 251 S N -0.393 115.408 115.700 0.167 0.000 2.546 251 S HA 0.440 4.910 4.470 -0.000 0.000 0.290 251 S C 0.186 174.966 174.600 0.300 0.000 1.262 251 S CA 0.437 58.737 58.200 0.168 0.000 1.083 251 S CB 0.380 63.650 63.200 0.116 0.000 0.859 251 S HN 0.644 nan 8.310 nan 0.000 0.495 252 A N 7.269 130.234 122.820 0.242 0.000 3.127 252 A HA 0.509 4.828 4.320 -0.000 0.000 0.319 252 A C -2.848 174.737 177.584 0.001 0.000 1.104 252 A CA -1.257 50.844 52.037 0.106 0.000 0.802 252 A CB 0.817 19.827 19.000 0.016 0.000 1.193 252 A HN 0.645 nan 8.150 nan 0.000 0.479 253 P HA 0.324 nan 4.420 nan 0.000 0.276 253 P C -0.928 176.139 177.300 -0.389 0.000 1.230 253 P CA 0.494 63.509 63.100 -0.141 0.000 0.776 253 P CB 0.752 32.230 31.700 -0.370 0.000 0.888 254 H N 0.314 119.390 119.070 0.010 0.000 2.717 254 H HA 0.416 4.972 4.556 -0.000 0.000 0.366 254 H C -0.020 175.310 175.328 0.003 0.000 1.132 254 H CA -0.770 55.286 56.048 0.013 0.000 1.180 254 H CB 2.308 32.097 29.762 0.046 0.000 1.678 254 H HN 0.501 nan 8.280 nan 0.000 0.537 255 A N 2.062 124.947 122.820 0.108 0.000 2.561 255 A HA -0.041 4.279 4.320 -0.000 0.000 0.234 255 A C 1.828 179.457 177.584 0.075 0.000 1.055 255 A CA 0.230 52.294 52.037 0.045 0.000 0.756 255 A CB 0.124 19.147 19.000 0.039 0.000 0.986 255 A HN 0.945 nan 8.150 nan 0.000 0.505 256 R N 0.486 120.991 120.500 0.008 0.000 2.113 256 R HA -0.227 4.113 4.340 -0.000 0.000 0.244 256 R C 1.284 177.620 176.300 0.060 0.000 1.142 256 R CA 2.287 58.411 56.100 0.041 0.000 0.953 256 R CB -0.390 29.855 30.300 -0.092 0.000 0.860 256 R HN 0.925 nan 8.270 nan 0.000 0.438 257 H N -0.120 118.990 119.070 0.065 0.000 2.491 257 H HA 0.015 4.571 4.556 -0.000 0.000 0.290 257 H C 1.947 177.287 175.328 0.020 0.000 1.050 257 H CA 0.922 56.992 56.048 0.037 0.000 1.309 257 H CB 0.078 29.857 29.762 0.028 0.000 1.392 257 H HN 0.167 nan 8.280 nan 0.000 0.554 258 R N 0.569 121.151 120.500 0.137 0.000 2.200 258 R HA 0.023 4.363 4.340 -0.000 0.000 0.208 258 R C 1.859 178.159 176.300 -0.000 0.000 1.033 258 R CA 0.253 56.390 56.100 0.063 0.000 1.000 258 R CB 0.246 30.593 30.300 0.077 0.000 0.906 258 R HN 0.222 nan 8.270 nan 0.000 0.462 259 K N 0.909 121.322 120.400 0.022 0.000 2.098 259 K HA 0.025 4.345 4.320 -0.000 0.000 0.203 259 K C 0.455 176.980 176.600 -0.125 0.000 1.051 259 K CA 0.731 56.974 56.287 -0.073 0.000 0.957 259 K CB 0.299 32.740 32.500 -0.099 0.000 0.738 259 K HN 0.250 nan 8.250 nan 0.000 0.447 260 E N 2.064 122.236 120.200 -0.047 0.000 2.427 260 E HA 0.078 4.428 4.350 -0.000 0.000 0.259 260 E C -0.369 176.233 176.600 0.004 0.000 1.267 260 E CA -0.337 56.045 56.400 -0.030 0.000 1.425 260 E CB 0.521 30.251 29.700 0.049 0.000 1.482 260 E HN 0.136 nan 8.360 nan 0.000 0.460 261 S N -0.919 114.762 115.700 -0.032 0.000 2.810 261 S HA 0.264 4.733 4.470 -0.000 0.000 0.315 261 S C 1.218 175.786 174.600 -0.054 0.000 1.138 261 S CA -0.350 57.833 58.200 -0.029 0.000 0.889 261 S CB 1.332 64.518 63.200 -0.024 0.000 1.236 261 S HN 0.168 nan 8.310 nan 0.000 0.548 262 S N -1.186 114.484 115.700 -0.049 0.000 2.474 262 S HA 0.013 4.483 4.470 -0.000 0.000 0.235 262 S C 0.752 175.308 174.600 -0.073 0.000 0.997 262 S CA 0.452 58.618 58.200 -0.056 0.000 0.949 262 S CB -0.896 62.278 63.200 -0.044 0.000 0.766 262 S HN 0.960 nan 8.310 nan 0.000 0.517 263 C N 2.471 121.726 119.300 -0.076 0.000 3.287 263 C HA 0.688 5.148 4.460 -0.000 0.000 0.260 263 C C 0.740 175.671 174.990 -0.098 0.000 1.133 263 C CA -0.777 58.186 59.018 -0.092 0.000 1.402 263 C CB -0.559 27.143 27.740 -0.063 0.000 1.832 263 C HN 0.589 nan 8.230 nan 0.000 0.509 264 G N 3.019 111.733 108.800 -0.142 0.000 2.398 264 G HA2 0.393 4.353 3.960 -0.000 0.000 0.246 264 G HA3 0.393 4.353 3.960 -0.000 0.000 0.246 264 G C 0.335 175.202 174.900 -0.055 0.000 1.289 264 G CA 0.013 45.041 45.100 -0.121 0.000 0.869 264 G HN 0.916 nan 8.290 nan 0.000 0.543 265 C N 1.440 120.667 119.300 -0.122 0.000 2.662 265 C HA 0.503 4.963 4.460 -0.000 0.000 0.420 265 C C 1.328 176.262 174.990 -0.093 0.000 1.314 265 C CA -0.362 58.502 59.018 -0.257 0.000 1.963 265 C CB -0.170 27.052 27.740 -0.863 0.000 2.686 265 C HN 0.908 nan 8.230 nan 0.000 0.609 266 A N 2.589 125.375 122.820 -0.056 0.000 2.409 266 A HA 0.669 4.988 4.320 -0.000 0.000 0.262 266 A C 0.511 178.099 177.584 0.007 0.000 1.113 266 A CA 0.483 52.404 52.037 -0.192 0.000 0.790 266 A CB -0.205 18.546 19.000 -0.416 0.000 1.046 266 A HN 1.918 nan 8.150 nan 0.000 0.496 267 G N 0.352 109.176 108.800 0.041 0.000 2.326 267 G HA2 0.338 4.298 3.960 -0.000 0.000 0.299 267 G HA3 0.338 4.298 3.960 -0.000 0.000 0.299 267 G C -0.911 174.104 174.900 0.193 0.000 1.643 267 G CA -0.522 44.671 45.100 0.156 0.000 0.916 267 G HN 1.093 nan 8.290 nan 0.000 0.700 268 C N 2.181 121.553 119.300 0.121 0.000 2.295 268 C HA 0.583 5.043 4.460 -0.000 0.000 0.331 268 C C 0.380 175.477 174.990 0.179 0.000 1.280 268 C CA -0.602 58.505 59.018 0.148 0.000 1.746 268 C CB 0.289 28.026 27.740 -0.004 0.000 2.328 268 C HN 0.677 nan 8.230 nan 0.000 0.521 269 F N 5.665 125.669 119.950 0.091 0.000 2.515 269 F HA 0.269 4.796 4.527 -0.000 0.000 0.353 269 F C 0.962 176.797 175.800 0.058 0.000 1.213 269 F CA -0.792 57.235 58.000 0.045 0.000 1.194 269 F CB -0.127 38.884 39.000 0.019 0.000 1.488 269 F HN 0.720 nan 8.300 nan 0.000 0.619 270 N N 2.985 121.506 118.700 -0.299 0.000 2.184 270 N HA 0.132 4.872 4.740 -0.000 0.000 0.206 270 N C 1.393 176.718 175.510 -0.309 0.000 1.151 270 N CA 0.498 53.376 53.050 -0.287 0.000 0.878 270 N CB -0.342 37.853 38.487 -0.488 0.000 1.014 270 N HN 0.346 nan 8.380 nan 0.000 0.512 271 A N 1.749 124.287 122.820 -0.469 0.000 1.917 271 A HA -0.058 4.261 4.320 -0.000 0.000 0.219 271 A C -0.171 177.352 177.584 -0.102 0.000 1.182 271 A CA 1.470 53.381 52.037 -0.210 0.000 0.633 271 A CB -1.537 17.405 19.000 -0.096 0.000 0.819 271 A HN 0.325 nan 8.150 nan 0.000 0.448 272 P HA -0.059 nan 4.420 nan 0.000 0.221 272 P C 1.105 178.426 177.300 0.036 0.000 1.150 272 P CA 1.949 65.010 63.100 -0.065 0.000 0.800 272 P CB -0.064 31.482 31.700 -0.257 0.000 0.787 273 T N -5.969 108.603 114.554 0.029 0.000 3.043 273 T HA 0.483 4.833 4.350 -0.000 0.000 0.272 273 T C 1.614 176.414 174.700 0.166 0.000 0.990 273 T CA 0.327 62.497 62.100 0.118 0.000 0.897 273 T CB -0.378 68.572 68.868 0.137 0.000 1.111 273 T HN -0.072 nan 8.240 nan 0.000 0.529 274 A N 1.891 124.792 122.820 0.134 0.000 1.877 274 A HA 0.140 4.460 4.320 -0.000 0.000 0.216 274 A C 2.144 179.857 177.584 0.215 0.000 1.186 274 A CA 1.454 53.533 52.037 0.070 0.000 0.620 274 A CB -0.828 18.227 19.000 0.092 0.000 0.822 274 A HN 0.430 nan 8.150 nan 0.000 0.443 275 L N 0.042 121.488 121.223 0.372 0.000 2.017 275 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 275 L C 2.451 179.556 176.870 0.391 0.000 1.073 275 L CA 2.349 57.474 54.840 0.475 0.000 0.745 275 L CB -1.047 41.186 42.059 0.290 0.000 0.894 275 L HN 0.309 nan 8.230 nan 0.000 0.432 276 G N -1.772 107.186 108.800 0.264 0.000 2.422 276 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 276 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 276 G C 1.585 176.609 174.900 0.206 0.000 1.146 276 G CA 0.918 46.161 45.100 0.238 0.000 0.769 276 G HN 0.478 nan 8.290 nan 0.000 0.547 277 S N -0.104 115.699 115.700 0.172 0.000 2.368 277 S HA -0.082 4.388 4.470 -0.000 0.000 0.224 277 S C 2.017 176.685 174.600 0.113 0.000 1.029 277 S CA 1.004 59.266 58.200 0.102 0.000 0.988 277 S CB -0.452 62.802 63.200 0.090 0.000 0.838 277 S HN 0.557 nan 8.310 nan 0.000 0.462 278 Y N 1.707 122.152 120.300 0.242 0.000 2.181 278 Y HA -0.199 4.351 4.550 -0.000 0.000 0.288 278 Y C 2.758 178.811 175.900 0.256 0.000 1.146 278 Y CA 0.716 59.020 58.100 0.341 0.000 1.164 278 Y CB -0.523 38.261 38.460 0.540 0.000 0.982 278 Y HN 0.282 nan 8.280 nan 0.000 0.515 279 A N -0.123 122.748 122.820 0.085 0.000 1.883 279 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 279 A C 2.238 179.609 177.584 -0.355 0.000 1.186 279 A CA 2.436 54.013 52.037 -0.766 0.000 0.624 279 A CB -1.344 16.935 19.000 -1.202 0.000 0.822 279 A HN 0.423 nan 8.150 nan 0.000 0.444 280 T N -0.323 114.228 114.554 -0.004 0.000 2.720 280 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 280 T C 1.883 176.629 174.700 0.077 0.000 1.037 280 T CA 1.703 63.899 62.100 0.160 0.000 1.144 280 T CB -0.480 68.489 68.868 0.169 0.000 0.864 280 T HN 0.184 nan 8.240 nan 0.000 0.444 281 V N 0.569 120.521 119.914 0.064 0.000 2.261 281 V HA -0.114 4.006 4.120 -0.000 0.000 0.246 281 V C 2.106 178.180 176.094 -0.035 0.000 1.047 281 V CA 1.655 63.951 62.300 -0.007 0.000 1.015 281 V CB -0.802 30.999 31.823 -0.035 0.000 0.642 281 V HN 0.387 nan 8.190 nan 0.000 0.446 282 F N 0.509 120.420 119.950 -0.064 0.000 2.161 282 F HA -0.189 4.338 4.527 -0.000 0.000 0.300 282 F C 2.526 178.283 175.800 -0.070 0.000 1.089 282 F CA 2.080 60.042 58.000 -0.063 0.000 1.282 282 F CB -0.374 38.597 39.000 -0.050 0.000 1.010 282 F HN 0.201 nan 8.300 nan 0.000 0.485 283 E N 0.362 120.606 120.200 0.073 0.000 2.077 283 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 283 E C 2.003 178.643 176.600 0.067 0.000 0.989 283 E CA 1.505 57.952 56.400 0.078 0.000 0.800 283 E CB -0.093 29.709 29.700 0.170 0.000 0.746 283 E HN 0.490 nan 8.360 nan 0.000 0.452 284 E N -0.461 119.767 120.200 0.046 0.000 2.150 284 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 284 E C 1.644 178.244 176.600 -0.000 0.000 0.985 284 E CA 0.812 57.224 56.400 0.020 0.000 0.814 284 E CB 0.073 29.774 29.700 0.001 0.000 0.752 284 E HN 0.303 nan 8.360 nan 0.000 0.466 285 M N 0.651 120.237 119.600 -0.023 0.000 2.618 285 M HA 0.028 4.508 4.480 -0.000 0.000 0.240 285 M C -0.107 176.197 176.300 0.008 0.000 1.123 285 M CA 0.330 55.608 55.300 -0.036 0.000 1.060 285 M CB -0.521 32.009 32.600 -0.117 0.000 1.535 285 M HN 0.001 nan 8.290 nan 0.000 0.507 286 N N 0.780 119.499 118.700 0.031 0.000 2.727 286 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 286 N C 0.149 175.697 175.510 0.063 0.000 1.048 286 N CA 0.954 54.031 53.050 0.044 0.000 0.714 286 N CB -1.371 37.136 38.487 0.033 0.000 0.959 286 N HN 0.531 nan 8.380 nan 0.000 0.544 287 A N -0.607 122.276 122.820 0.106 0.000 2.594 287 A HA 0.385 4.705 4.320 -0.000 0.000 0.292 287 A C 1.498 179.241 177.584 0.266 0.000 1.026 287 A CA -0.426 51.721 52.037 0.184 0.000 0.983 287 A CB 0.206 19.355 19.000 0.247 0.000 1.233 287 A HN 0.216 nan 8.150 nan 0.000 0.519 288 L N 0.213 121.518 121.223 0.136 0.000 2.353 288 L HA -0.221 4.118 4.340 -0.000 0.000 0.220 288 L C 2.966 179.855 176.870 0.032 0.000 1.133 288 L CA 1.430 56.313 54.840 0.072 0.000 0.798 288 L CB -0.135 41.902 42.059 -0.037 0.000 0.922 288 L HN 0.744 nan 8.230 nan 0.000 0.445 289 Q N -0.482 119.274 119.800 -0.073 0.000 2.291 289 Q HA -0.226 4.114 4.340 -0.000 0.000 0.206 289 Q C 1.026 176.921 176.000 -0.175 0.000 0.976 289 Q CA 1.525 57.222 55.803 -0.177 0.000 0.875 289 Q CB -0.403 28.154 28.738 -0.301 0.000 0.927 289 Q HN 0.587 nan 8.270 nan 0.000 0.450 290 H N -1.073 118.097 119.070 0.165 0.000 2.586 290 H HA 0.127 4.682 4.556 -0.000 0.000 0.273 290 H C 1.137 176.451 175.328 -0.022 0.000 0.997 290 H CA -0.178 55.969 56.048 0.166 0.000 1.177 290 H CB -0.143 29.809 29.762 0.317 0.000 1.471 290 H HN 0.231 nan 8.280 nan 0.000 0.538 291 F N 2.416 122.169 119.950 -0.327 0.000 2.113 291 F HA -0.126 4.401 4.527 -0.000 0.000 0.297 291 F C 2.439 178.021 175.800 -0.363 0.000 1.103 291 F CA 1.691 59.190 58.000 -0.835 0.000 1.248 291 F CB 0.032 38.630 39.000 -0.670 0.000 0.999 291 F HN 0.094 nan 8.300 nan 0.000 0.475 292 E N 0.238 120.256 120.200 -0.302 0.000 2.058 292 E HA -0.244 4.105 4.350 -0.000 0.000 0.194 292 E C 2.275 178.745 176.600 -0.216 0.000 0.997 292 E CA 1.274 57.492 56.400 -0.303 0.000 0.801 292 E CB -0.412 29.236 29.700 -0.087 0.000 0.746 292 E HN 0.463 nan 8.360 nan 0.000 0.450 293 A N 0.563 123.336 122.820 -0.078 0.000 1.908 293 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 293 A C 2.035 179.620 177.584 0.001 0.000 1.181 293 A CA 1.438 53.469 52.037 -0.010 0.000 0.627 293 A CB -0.977 18.066 19.000 0.071 0.000 0.818 293 A HN 0.538 nan 8.150 nan 0.000 0.445 294 F N 0.559 120.421 119.950 -0.147 0.000 2.095 294 F HA -0.269 4.258 4.527 -0.000 0.000 0.298 294 F C 2.372 178.084 175.800 -0.147 0.000 1.104 294 F CA 2.057 59.995 58.000 -0.103 0.000 1.232 294 F CB -0.500 38.422 39.000 -0.131 0.000 0.987 294 F HN 0.304 nan 8.300 nan 0.000 0.475 295 C N -0.795 118.348 119.300 -0.261 0.000 2.467 295 C HA 0.054 4.514 4.460 -0.000 0.000 0.279 295 C C 2.335 177.241 174.990 -0.141 0.000 1.347 295 C CA 1.256 60.100 59.018 -0.290 0.000 1.748 295 C CB -0.915 26.551 27.740 -0.456 0.000 1.977 295 C HN 0.558 nan 8.230 nan 0.000 0.501 296 S N -1.446 114.174 115.700 -0.133 0.000 2.744 296 S HA 0.182 4.651 4.470 -0.000 0.000 0.265 296 S C 1.008 175.572 174.600 -0.060 0.000 1.065 296 S CA 0.057 58.206 58.200 -0.084 0.000 1.191 296 S CB 0.578 63.692 63.200 -0.144 0.000 1.150 296 S HN 0.353 nan 8.310 nan 0.000 0.646 297 V N 1.417 121.287 119.914 -0.074 0.000 3.103 297 V HA 0.132 4.252 4.120 -0.000 0.000 0.229 297 V C 1.514 177.535 176.094 -0.122 0.000 1.304 297 V CA 0.365 62.619 62.300 -0.077 0.000 1.298 297 V CB -0.364 31.428 31.823 -0.052 0.000 1.093 297 V HN 0.224 nan 8.190 nan 0.000 0.489 298 N N 1.944 120.571 118.700 -0.121 0.000 2.084 298 N HA -0.102 4.638 4.740 -0.000 0.000 0.190 298 N C 1.859 177.093 175.510 -0.459 0.000 1.030 298 N CA 1.843 54.817 53.050 -0.127 0.000 0.849 298 N CB -0.721 37.802 38.487 0.060 0.000 1.012 298 N HN 0.488 nan 8.380 nan 0.000 0.423 299 G N 1.848 110.063 108.800 -0.976 0.000 2.459 299 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 299 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 299 G C -0.752 173.364 174.900 -1.307 0.000 1.183 299 G CA 0.642 44.412 45.100 -2.215 0.000 0.776 299 G HN 0.330 nan 8.290 nan 0.000 0.552 300 P HA -0.144 nan 4.420 nan 0.000 0.215 300 P C 2.067 179.243 177.300 -0.208 0.000 1.157 300 P CA 1.292 64.235 63.100 -0.261 0.000 0.874 300 P CB -0.029 31.637 31.700 -0.057 0.000 0.790 301 Q N -1.771 117.914 119.800 -0.191 0.000 2.061 301 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 301 Q C 2.115 178.047 176.000 -0.113 0.000 0.984 301 Q CA 1.518 57.249 55.803 -0.120 0.000 0.846 301 Q CB -1.006 27.681 28.738 -0.085 0.000 0.902 301 Q HN 0.258 nan 8.270 nan 0.000 0.421 302 F N -0.298 119.474 119.950 -0.296 0.000 2.146 302 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 302 F C 1.621 177.249 175.800 -0.287 0.000 1.096 302 F CA 1.217 59.061 58.000 -0.261 0.000 1.275 302 F CB -0.218 38.649 39.000 -0.223 0.000 1.008 302 F HN 0.060 nan 8.300 nan 0.000 0.480 303 Y N 0.294 120.397 120.300 -0.328 0.000 2.546 303 Y HA 0.209 4.758 4.550 -0.000 0.000 0.287 303 Y C 1.829 177.617 175.900 -0.187 0.000 1.158 303 Y CA 0.568 58.513 58.100 -0.260 0.000 1.307 303 Y CB -0.436 37.860 38.460 -0.273 0.000 1.036 303 Y HN 0.159 nan 8.280 nan 0.000 0.532 304 G N 0.884 109.641 108.800 -0.072 0.000 2.246 304 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.273 304 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.273 304 G C -0.315 174.577 174.900 -0.014 0.000 1.055 304 G CA 0.165 45.229 45.100 -0.059 0.000 0.851 304 G HN 0.276 nan 8.290 nan 0.000 0.500 305 L N 0.181 121.404 121.223 0.001 0.000 2.319 305 L HA 0.639 4.979 4.340 -0.000 0.000 0.267 305 L C -1.658 175.208 176.870 -0.006 0.000 1.011 305 L CA -2.630 52.220 54.840 0.017 0.000 0.818 305 L CB 1.892 43.997 42.059 0.076 0.000 1.316 305 L HN -0.058 nan 8.230 nan 0.000 0.432 306 P HA 0.109 nan 4.420 nan 0.000 0.274 306 P C -0.612 176.674 177.300 -0.023 0.000 1.231 306 P CA -0.283 62.802 63.100 -0.025 0.000 0.790 306 P CB 0.852 32.533 31.700 -0.031 0.000 0.951 307 V N 3.052 122.942 119.914 -0.039 0.000 2.715 307 V HA 0.031 4.150 4.120 -0.000 0.000 0.299 307 V C 1.065 177.109 176.094 -0.083 0.000 1.054 307 V CA -0.331 61.937 62.300 -0.055 0.000 1.077 307 V CB -0.235 31.548 31.823 -0.067 0.000 0.972 307 V HN 0.547 nan 8.190 nan 0.000 0.484 308 N N 3.573 122.208 118.700 -0.109 0.000 2.454 308 N HA -0.004 4.736 4.740 -0.000 0.000 0.254 308 N C 0.583 175.962 175.510 -0.218 0.000 1.228 308 N CA 0.030 52.991 53.050 -0.148 0.000 0.900 308 N CB 0.739 39.128 38.487 -0.163 0.000 1.089 308 N HN 0.838 nan 8.380 nan 0.000 0.449 309 D N -1.721 118.572 120.400 -0.178 0.000 2.360 309 D HA -0.042 4.598 4.640 -0.000 0.000 0.210 309 D C 0.459 176.640 176.300 -0.198 0.000 1.047 309 D CA 0.049 53.950 54.000 -0.165 0.000 0.854 309 D CB -0.150 40.614 40.800 -0.061 0.000 0.936 309 D HN 0.477 nan 8.370 nan 0.000 0.514 310 T N -2.627 111.781 114.554 -0.244 0.000 2.948 310 T HA 0.641 4.991 4.350 -0.000 0.000 0.285 310 T C -0.391 174.079 174.700 -0.382 0.000 1.019 310 T CA -0.828 61.186 62.100 -0.143 0.000 1.013 310 T CB 1.293 70.135 68.868 -0.043 0.000 1.117 310 T HN -0.105 nan 8.240 nan 0.000 0.533 311 F N -0.373 119.562 119.950 -0.025 0.000 2.579 311 F HA 0.813 5.340 4.527 -0.000 0.000 0.324 311 F C -0.281 175.501 175.800 -0.031 0.000 1.058 311 F CA -1.298 56.686 58.000 -0.027 0.000 0.944 311 F CB 1.868 40.859 39.000 -0.015 0.000 1.245 311 F HN 0.490 nan 8.300 nan 0.000 0.477 312 I N 0.635 121.301 120.570 0.161 0.000 2.769 312 I HA 0.353 4.523 4.170 -0.000 0.000 0.298 312 I C -1.305 174.875 176.117 0.105 0.000 1.128 312 I CA -0.474 60.871 61.300 0.075 0.000 1.031 312 I CB 2.372 40.361 38.000 -0.019 0.000 1.235 312 I HN 0.556 nan 8.210 nan 0.000 0.423 313 E N 5.778 126.029 120.200 0.086 0.000 2.210 313 E HA 0.581 4.931 4.350 -0.000 0.000 0.266 313 E C -1.534 175.138 176.600 0.121 0.000 0.883 313 E CA -0.726 55.736 56.400 0.104 0.000 0.761 313 E CB 2.150 31.905 29.700 0.091 0.000 1.156 313 E HN 0.269 nan 8.360 nan 0.000 0.412 314 L N 2.311 123.631 121.223 0.163 0.000 2.322 314 L HA 0.462 4.802 4.340 -0.000 0.000 0.279 314 L C -0.573 176.535 176.870 0.396 0.000 1.036 314 L CA -0.794 54.201 54.840 0.258 0.000 0.807 314 L CB 1.396 43.596 42.059 0.234 0.000 1.226 314 L HN 0.271 nan 8.230 nan 0.000 0.433 315 V N 2.275 122.403 119.914 0.356 0.000 2.628 315 V HA 0.418 4.537 4.120 -0.000 0.000 0.306 315 V C 0.279 176.375 176.094 0.003 0.000 1.045 315 V CA -0.823 61.607 62.300 0.215 0.000 0.905 315 V CB 1.848 33.720 31.823 0.082 0.000 0.997 315 V HN 0.654 nan 8.190 nan 0.000 0.436 316 R N 2.647 122.869 120.500 -0.463 0.000 4.138 316 R HA 0.448 4.788 4.340 -0.000 0.000 0.206 316 R C 0.014 176.034 176.300 -0.466 0.000 1.667 316 R CA 0.213 55.714 56.100 -0.999 0.000 1.481 316 R CB -0.286 29.148 30.300 -1.443 0.000 1.388 316 R HN 0.941 nan 8.270 nan 0.000 0.776 317 E N 1.978 122.014 120.200 -0.273 0.000 2.199 317 E HA 0.195 4.545 4.350 -0.000 0.000 0.265 317 E C -0.968 175.555 176.600 -0.128 0.000 0.882 317 E CA -0.748 55.555 56.400 -0.162 0.000 0.759 317 E CB 1.121 30.770 29.700 -0.087 0.000 1.148 317 E HN 0.542 nan 8.360 nan 0.000 0.412 318 E N 1.432 121.563 120.200 -0.116 0.000 2.414 318 E HA 0.177 4.527 4.350 -0.000 0.000 0.263 318 E C -0.259 176.314 176.600 -0.045 0.000 1.000 318 E CA 0.408 56.758 56.400 -0.082 0.000 0.914 318 E CB 0.635 30.292 29.700 -0.073 0.000 0.948 318 E HN 0.528 nan 8.360 nan 0.000 0.444 319 Q N 1.748 121.533 119.800 -0.026 0.000 2.456 319 Q HA 0.247 4.587 4.340 -0.000 0.000 0.284 319 Q C -0.968 175.031 176.000 -0.003 0.000 1.061 319 Q CA -0.912 54.887 55.803 -0.007 0.000 0.799 319 Q CB 2.219 30.963 28.738 0.010 0.000 1.445 319 Q HN 0.398 nan 8.270 nan 0.000 0.411 320 Q N 1.385 121.186 119.800 0.002 0.000 2.257 320 Q HA 0.354 4.694 4.340 -0.000 0.000 0.255 320 Q C -0.650 175.354 176.000 0.008 0.000 0.920 320 Q CA -0.334 55.469 55.803 0.000 0.000 0.927 320 Q CB 1.943 30.681 28.738 0.000 0.000 1.229 320 Q HN 0.402 nan 8.270 nan 0.000 0.433 321 V N 2.139 122.052 119.914 -0.002 0.000 2.614 321 V HA 0.207 4.327 4.120 -0.000 0.000 0.291 321 V C 0.587 176.682 176.094 0.002 0.000 1.049 321 V CA -0.594 61.706 62.300 0.000 0.000 1.038 321 V CB 0.937 32.746 31.823 -0.024 0.000 0.980 321 V HN 0.876 nan 8.190 nan 0.000 0.481 322 A N 3.948 126.779 122.820 0.018 0.000 2.555 322 A HA 0.108 4.428 4.320 -0.000 0.000 0.233 322 A C 1.307 178.891 177.584 -0.000 0.000 1.060 322 A CA -0.065 51.985 52.037 0.021 0.000 0.759 322 A CB 0.061 19.089 19.000 0.047 0.000 0.995 322 A HN 0.915 nan 8.150 nan 0.000 0.506 323 E N 0.313 120.512 120.200 -0.003 0.000 2.106 323 E HA -0.037 4.312 4.350 -0.000 0.000 0.192 323 E C 0.703 177.286 176.600 -0.027 0.000 0.984 323 E CA 1.542 57.931 56.400 -0.019 0.000 0.806 323 E CB -0.142 29.550 29.700 -0.012 0.000 0.750 323 E HN 0.846 nan 8.360 nan 0.000 0.458 324 S N -1.031 114.665 115.700 -0.007 0.000 2.611 324 S HA 0.605 5.075 4.470 -0.000 0.000 0.268 324 S C -0.726 173.886 174.600 0.021 0.000 1.156 324 S CA -0.946 57.250 58.200 -0.007 0.000 0.817 324 S CB 1.314 64.501 63.200 -0.022 0.000 1.122 324 S HN 0.017 nan 8.310 nan 0.000 0.466 325 I N 1.261 121.843 120.570 0.021 0.000 2.436 325 I HA 0.626 4.796 4.170 -0.000 0.000 0.289 325 I C 0.358 176.489 176.117 0.023 0.000 1.010 325 I CA -0.963 60.367 61.300 0.050 0.000 1.098 325 I CB 1.880 39.919 38.000 0.064 0.000 1.266 325 I HN 0.985 nan 8.210 nan 0.000 0.434 326 A N 7.464 130.308 122.820 0.041 0.000 2.488 326 A HA 0.563 4.883 4.320 -0.000 0.000 0.249 326 A C -0.379 177.214 177.584 0.015 0.000 1.083 326 A CA 0.206 52.257 52.037 0.023 0.000 0.768 326 A CB 0.127 19.146 19.000 0.032 0.000 1.017 326 A HN 0.672 nan 8.150 nan 0.000 0.496 327 L N 1.567 122.787 121.223 -0.006 0.000 2.304 327 L HA 0.381 4.720 4.340 -0.000 0.000 0.268 327 L C 1.697 178.570 176.870 0.005 0.000 1.010 327 L CA -0.765 54.071 54.840 -0.007 0.000 0.813 327 L CB 1.256 43.298 42.059 -0.028 0.000 1.315 327 L HN 0.853 nan 8.230 nan 0.000 0.445 328 T N -0.880 113.680 114.554 0.009 0.000 2.624 328 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 328 T C 0.055 174.765 174.700 0.017 0.000 1.041 328 T CA 1.355 63.464 62.100 0.015 0.000 1.159 328 T CB -0.187 68.691 68.868 0.016 0.000 0.863 328 T HN 0.547 nan 8.240 nan 0.000 0.434 329 D N 1.156 121.566 120.400 0.017 0.000 2.362 329 D HA 0.451 5.090 4.640 -0.000 0.000 0.247 329 D C -0.359 175.948 176.300 0.013 0.000 1.050 329 D CA -0.339 53.677 54.000 0.026 0.000 0.839 329 D CB 1.769 42.592 40.800 0.039 0.000 1.283 329 D HN 0.088 nan 8.370 nan 0.000 0.477 330 D N 0.157 120.560 120.400 0.006 0.000 4.808 330 D HA -0.171 4.468 4.640 -0.000 0.000 0.304 330 D C -0.827 175.428 176.300 -0.075 0.000 2.360 330 D CA 0.925 54.885 54.000 -0.068 0.000 1.222 330 D CB -0.330 40.415 40.800 -0.092 0.000 1.085 330 D HN 0.487 nan 8.370 nan 0.000 1.266 331 T N -1.750 112.732 114.554 -0.122 0.000 2.907 331 T HA 0.671 5.020 4.350 -0.000 0.000 0.290 331 T C -0.659 173.990 174.700 -0.084 0.000 1.066 331 T CA -0.921 61.130 62.100 -0.082 0.000 1.012 331 T CB 1.679 70.504 68.868 -0.071 0.000 1.184 331 T HN 0.489 nan 8.240 nan 0.000 0.522 332 L N 1.580 122.758 121.223 -0.075 0.000 2.333 332 L HA 0.689 5.029 4.340 -0.000 0.000 0.280 332 L C -0.962 175.888 176.870 -0.034 0.000 1.004 332 L CA -0.869 53.917 54.840 -0.089 0.000 0.820 332 L CB 1.818 43.740 42.059 -0.229 0.000 1.247 332 L HN 0.687 nan 8.230 nan 0.000 0.416 333 V N 7.489 127.389 119.914 -0.024 0.000 2.348 333 V HA 0.428 4.548 4.120 -0.000 0.000 0.270 333 V C -1.906 174.202 176.094 0.024 0.000 1.037 333 V CA -1.327 60.908 62.300 -0.108 0.000 0.872 333 V CB 0.904 32.451 31.823 -0.460 0.000 1.002 333 V HN 0.710 nan 8.190 nan 0.000 0.464 334 P HA 0.114 nan 4.420 nan 0.000 0.274 334 P C -0.311 177.037 177.300 0.079 0.000 1.237 334 P CA -0.518 62.657 63.100 0.125 0.000 0.793 334 P CB 0.604 32.313 31.700 0.015 0.000 0.977 335 F N 3.751 123.670 119.950 -0.052 0.000 2.612 335 F HA -0.025 4.502 4.527 -0.000 0.000 0.389 335 F C 1.250 177.038 175.800 -0.020 0.000 1.055 335 F CA 0.500 58.486 58.000 -0.024 0.000 1.232 335 F CB -0.567 38.404 39.000 -0.047 0.000 1.044 335 F HN 0.282 nan 8.300 nan 0.000 0.560 336 L N 3.786 124.726 121.223 -0.473 0.000 4.291 336 L HA -0.253 4.087 4.340 -0.000 0.000 0.413 336 L C 0.696 177.466 176.870 -0.167 0.000 1.162 336 L CA 0.101 54.718 54.840 -0.370 0.000 0.961 336 L CB -2.396 39.416 42.059 -0.412 0.000 2.095 336 L HN 0.867 nan 8.230 nan 0.000 0.838 337 A N 0.531 123.276 122.820 -0.125 0.000 2.584 337 A HA 0.363 4.683 4.320 -0.000 0.000 0.239 337 A C 1.698 179.241 177.584 -0.069 0.000 1.043 337 A CA 1.331 53.317 52.037 -0.084 0.000 0.756 337 A CB 0.016 18.956 19.000 -0.101 0.000 0.963 337 A HN 1.591 nan 8.150 nan 0.000 0.511 338 G N 1.448 110.221 108.800 -0.045 0.000 2.184 338 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.264 338 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.264 338 G C 0.092 174.972 174.900 -0.033 0.000 0.975 338 G CA 0.626 45.706 45.100 -0.033 0.000 0.642 338 G HN 0.890 nan 8.290 nan 0.000 0.536 339 E N 0.603 120.775 120.200 -0.046 0.000 2.283 339 E HA 0.443 4.793 4.350 -0.000 0.000 0.271 339 E C -0.129 176.452 176.600 -0.032 0.000 1.031 339 E CA -0.256 56.118 56.400 -0.043 0.000 0.868 339 E CB 0.921 30.583 29.700 -0.063 0.000 1.094 339 E HN 0.133 nan 8.360 nan 0.000 0.401 340 T N 1.326 115.864 114.554 -0.026 0.000 2.832 340 T HA 0.264 4.614 4.350 -0.000 0.000 0.296 340 T C -0.055 174.630 174.700 -0.025 0.000 0.968 340 T CA -0.354 61.732 62.100 -0.024 0.000 1.107 340 T CB 0.786 69.639 68.868 -0.025 0.000 0.916 340 T HN 0.086 nan 8.240 nan 0.000 0.517 341 V N 3.570 123.473 119.914 -0.019 0.000 2.715 341 V HA 0.435 4.554 4.120 -0.000 0.000 0.310 341 V C 1.119 177.203 176.094 -0.016 0.000 1.054 341 V CA -0.746 61.551 62.300 -0.004 0.000 0.928 341 V CB 2.121 33.954 31.823 0.018 0.000 1.007 341 V HN 0.840 nan 8.190 nan 0.000 0.437 342 R N 2.411 122.906 120.500 -0.008 0.000 2.075 342 R HA 0.106 4.445 4.340 -0.000 0.000 0.220 342 R C -0.349 175.810 176.300 -0.234 0.000 1.118 342 R CA 0.709 56.734 56.100 -0.124 0.000 0.986 342 R CB 0.253 30.494 30.300 -0.098 0.000 0.884 342 R HN 0.634 nan 8.270 nan 0.000 0.439 343 W N 0.104 121.398 121.300 -0.011 0.000 2.529 343 W HA 0.515 5.175 4.660 -0.000 0.000 0.321 343 W C -0.642 175.887 176.519 0.018 0.000 1.047 343 W CA -0.484 56.858 57.345 -0.004 0.000 1.216 343 W CB 2.090 31.540 29.460 -0.018 0.000 1.357 343 W HN -0.113 nan 8.180 nan 0.000 0.489 344 S N 0.814 116.668 115.700 0.257 0.000 2.599 344 S HA 0.561 5.031 4.470 -0.000 0.000 0.287 344 S C -0.841 173.864 174.600 0.176 0.000 1.105 344 S CA -0.822 57.485 58.200 0.180 0.000 0.899 344 S CB 1.579 64.840 63.200 0.102 0.000 1.100 344 S HN 0.130 nan 8.310 nan 0.000 0.482 345 V N 2.845 122.835 119.914 0.127 0.000 2.555 345 V HA 0.225 4.345 4.120 -0.000 0.000 0.286 345 V C 0.840 176.978 176.094 0.074 0.000 1.044 345 V CA -0.078 62.279 62.300 0.095 0.000 1.026 345 V CB 0.689 32.541 31.823 0.048 0.000 0.981 345 V HN 0.742 nan 8.190 nan 0.000 0.480 346 K N 0.000 120.445 120.400 0.074 0.000 2.780 346 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 346 K CA 0.000 56.321 56.287 0.056 0.000 0.838 346 K CB 0.000 32.536 32.500 0.060 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543