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 1nx8_1_C DATA FIRST_RESID 2 DATA SEQUENCE SEIVKFNPVM ASGFGAYIDH RDFLEAKTET IKNLLMRQGF VVVKNLDIDS DATA SEQUENCE DTFRDIYSAY GTIVEXXXXX XXXXXXXXDT LKLEGEKGKI VTGRGQLPFH DATA SEQUENCE ADGGLLLSQV DQVFLYAAEI KNVKFRGATT VCDHALACQE MPAHLLRVLE DATA SEQUENCE EETFEVRVLX XXXXXXXXXX XWFKVPVFTD LGWVRKMLIY FPFDEGQPAS DATA SEQUENCE WEPRIVGFTD HETQAFFQEL GAFLKQPRYY YKHFWEDGDL LIMDNRRVIH DATA SEQUENCE EREEFNDDDI VRRLYRGQTA D 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.590 174.600 -0.017 0.000 1.055 2 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 2 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 3 E N 2.670 122.858 120.200 -0.021 0.000 2.349 3 E HA 0.474 4.825 4.350 0.002 0.000 0.262 3 E C -0.419 176.181 176.600 -0.001 0.000 1.088 3 E CA -0.516 55.876 56.400 -0.013 0.000 0.899 3 E CB 1.271 30.958 29.700 -0.022 0.000 1.044 3 E HN 0.502 nan 8.360 nan 0.000 0.420 4 I N 1.713 122.291 120.570 0.013 0.000 2.433 4 I HA 0.214 4.385 4.170 0.002 0.000 0.292 4 I C -0.505 175.645 176.117 0.056 0.000 1.001 4 I CA -0.796 60.528 61.300 0.041 0.000 1.119 4 I CB 1.919 39.946 38.000 0.045 0.000 1.289 4 I HN 0.173 nan 8.210 nan 0.000 0.438 5 V N 6.108 126.076 119.914 0.090 0.000 2.532 5 V HA 0.578 4.699 4.120 0.002 0.000 0.295 5 V C 0.416 176.637 176.094 0.212 0.000 1.041 5 V CA -0.438 61.933 62.300 0.119 0.000 0.926 5 V CB 1.553 33.438 31.823 0.103 0.000 0.992 5 V HN 0.815 nan 8.190 nan 0.000 0.457 6 K N 6.106 126.603 120.400 0.161 0.000 2.350 6 K HA 0.608 4.929 4.320 0.002 0.000 0.279 6 K C -0.809 175.944 176.600 0.256 0.000 1.027 6 K CA 0.351 56.726 56.287 0.146 0.000 0.969 6 K CB 0.341 32.882 32.500 0.067 0.000 0.954 6 K HN 1.157 nan 8.250 nan 0.000 0.474 7 F N -0.925 119.033 119.950 0.014 0.000 2.686 7 F HA 0.633 5.161 4.527 0.002 0.000 0.311 7 F C -0.904 174.905 175.800 0.014 0.000 1.128 7 F CA -1.437 56.571 58.000 0.013 0.000 0.946 7 F CB 1.574 40.557 39.000 -0.028 0.000 1.336 7 F HN 0.406 nan 8.300 nan 0.000 0.457 8 N N 1.566 120.332 118.700 0.110 0.000 2.269 8 N HA 0.485 5.226 4.740 0.002 0.000 0.304 8 N C -3.049 172.553 175.510 0.154 0.000 1.072 8 N CA -1.620 51.441 53.050 0.017 0.000 0.802 8 N CB 2.454 41.007 38.487 0.109 0.000 1.348 8 N HN 0.305 nan 8.380 nan 0.000 0.484 9 P HA 0.071 nan 4.420 nan 0.000 0.269 9 P C 0.745 177.987 177.300 -0.097 0.000 1.215 9 P CA -0.276 62.831 63.100 0.010 0.000 0.780 9 P CB 1.135 32.848 31.700 0.021 0.000 0.898 10 V N 1.036 120.735 119.914 -0.358 0.000 2.492 10 V HA 0.004 4.125 4.120 0.002 0.000 0.241 10 V C 1.226 177.275 176.094 -0.076 0.000 1.041 10 V CA 1.473 63.487 62.300 -0.477 0.000 1.057 10 V CB -0.515 30.792 31.823 -0.861 0.000 0.711 10 V HN 0.451 nan 8.190 nan 0.000 0.468 11 M N -0.283 119.307 119.600 -0.017 0.000 2.291 11 M HA 0.411 4.892 4.480 0.002 0.000 0.324 11 M C 1.389 177.733 176.300 0.074 0.000 1.148 11 M CA 0.113 55.471 55.300 0.096 0.000 1.104 11 M CB 0.499 33.209 32.600 0.183 0.000 1.483 11 M HN 0.132 nan 8.290 nan 0.000 0.467 12 A N 0.977 123.837 122.820 0.067 0.000 2.019 12 A HA -0.108 4.213 4.320 0.002 0.000 0.219 12 A C 2.080 179.687 177.584 0.039 0.000 1.164 12 A CA 2.050 54.114 52.037 0.044 0.000 0.644 12 A CB -0.802 18.214 19.000 0.027 0.000 0.805 12 A HN 0.924 nan 8.150 nan 0.000 0.449 13 S N -2.120 113.609 115.700 0.048 0.000 2.522 13 S HA 0.328 4.799 4.470 0.002 0.000 0.227 13 S C 1.494 176.145 174.600 0.084 0.000 0.986 13 S CA 1.225 59.456 58.200 0.052 0.000 0.929 13 S CB -0.223 63.003 63.200 0.044 0.000 0.769 13 S HN 1.869 nan 8.310 nan 0.000 0.529 14 G N 0.002 108.860 108.800 0.096 0.000 2.195 14 G HA2 -0.221 3.740 3.960 0.002 0.000 0.224 14 G HA3 -0.221 3.740 3.960 0.002 0.000 0.224 14 G C -0.118 174.867 174.900 0.142 0.000 0.990 14 G CA -0.069 45.092 45.100 0.103 0.000 0.639 14 G HN 0.497 nan 8.290 nan 0.000 0.514 15 F N 1.806 121.730 119.950 -0.043 0.000 2.444 15 F HA 0.522 5.050 4.527 0.002 0.000 0.331 15 F C 1.101 176.702 175.800 -0.332 0.000 1.167 15 F CA 1.327 59.257 58.000 -0.116 0.000 1.262 15 F CB 1.036 40.024 39.000 -0.021 0.000 1.196 15 F HN 1.403 nan 8.300 nan 0.000 0.583 16 G N 1.770 109.831 108.800 -1.231 0.000 2.712 16 G HA2 0.437 4.398 3.960 0.002 0.000 0.686 16 G HA3 0.437 4.398 3.960 0.002 0.000 0.686 16 G C -1.728 172.546 174.900 -1.044 0.000 1.321 16 G CA -0.572 43.449 45.100 -1.797 0.000 0.813 16 G HN 1.600 nan 8.290 nan 0.000 0.599 17 A N 0.943 123.144 122.820 -1.030 0.000 2.411 17 A HA 0.732 5.053 4.320 0.002 0.000 0.285 17 A C -0.685 176.695 177.584 -0.340 0.000 1.129 17 A CA -0.539 51.200 52.037 -0.497 0.000 0.736 17 A CB 0.875 19.533 19.000 -0.570 0.000 1.186 17 A HN 1.186 nan 8.150 nan 0.000 0.445 18 Y N 2.226 122.489 120.300 -0.062 0.000 2.336 18 Y HA 0.544 5.095 4.550 0.002 0.000 0.335 18 Y C 0.299 176.232 175.900 0.056 0.000 1.046 18 Y CA 0.036 58.126 58.100 -0.017 0.000 1.198 18 Y CB 1.105 39.570 38.460 0.009 0.000 1.182 18 Y HN 0.484 nan 8.280 nan 0.000 0.502 19 I N 2.967 123.664 120.570 0.211 0.000 2.466 19 I HA 0.146 4.317 4.170 0.002 0.000 0.289 19 I C -0.709 175.521 176.117 0.187 0.000 1.026 19 I CA -0.910 60.508 61.300 0.196 0.000 1.078 19 I CB 1.940 40.052 38.000 0.185 0.000 1.249 19 I HN 0.579 nan 8.210 nan 0.000 0.429 20 D N 4.584 125.088 120.400 0.173 0.000 2.414 20 D HA -0.048 4.593 4.640 0.002 0.000 0.242 20 D C 1.738 178.158 176.300 0.201 0.000 1.129 20 D CA 0.113 54.211 54.000 0.164 0.000 0.885 20 D CB 0.772 41.629 40.800 0.095 0.000 1.198 20 D HN 0.609 nan 8.370 nan 0.000 0.437 21 H N 4.419 123.590 119.070 0.168 0.000 2.422 21 H HA -0.143 4.414 4.556 0.002 0.000 0.298 21 H C 1.342 176.810 175.328 0.232 0.000 1.098 21 H CA 1.382 57.566 56.048 0.226 0.000 1.315 21 H CB 0.011 29.884 29.762 0.186 0.000 1.382 21 H HN 0.461 nan 8.280 nan 0.000 0.523 22 R N 0.434 120.669 120.500 -0.441 0.000 2.073 22 R HA -0.060 4.281 4.340 0.002 0.000 0.229 22 R C 2.055 178.329 176.300 -0.044 0.000 1.120 22 R CA 1.255 57.195 56.100 -0.266 0.000 0.967 22 R CB 0.065 30.185 30.300 -0.300 0.000 0.862 22 R HN 0.326 nan 8.270 nan 0.000 0.436 23 D N 0.301 120.711 120.400 0.017 0.000 2.144 23 D HA -0.160 4.481 4.640 0.002 0.000 0.200 23 D C 1.534 177.907 176.300 0.123 0.000 0.978 23 D CA 0.944 54.986 54.000 0.069 0.000 0.833 23 D CB -0.194 40.664 40.800 0.096 0.000 0.961 23 D HN 0.067 nan 8.370 nan 0.000 0.470 24 F N 1.396 121.380 119.950 0.057 0.000 2.102 24 F HA -0.098 4.430 4.527 0.002 0.000 0.298 24 F C 2.032 177.882 175.800 0.085 0.000 1.105 24 F CA 1.170 59.226 58.000 0.093 0.000 1.239 24 F CB -0.347 38.738 39.000 0.142 0.000 0.991 24 F HN -0.120 nan 8.300 nan 0.000 0.474 25 L N 0.100 121.289 121.223 -0.055 0.000 2.291 25 L HA -0.050 4.291 4.340 0.002 0.000 0.214 25 L C 2.696 179.483 176.870 -0.139 0.000 1.120 25 L CA 1.227 55.975 54.840 -0.154 0.000 0.799 25 L CB -1.350 40.729 42.059 0.033 0.000 0.925 25 L HN 0.359 nan 8.230 nan 0.000 0.446 26 E N 0.905 121.053 120.200 -0.086 0.000 2.230 26 E HA 0.230 4.581 4.350 0.002 0.000 0.192 26 E C 1.198 177.745 176.600 -0.089 0.000 0.987 26 E CA 0.612 56.971 56.400 -0.069 0.000 0.841 26 E CB -0.218 29.460 29.700 -0.037 0.000 0.783 26 E HN 0.483 nan 8.360 nan 0.000 0.481 27 A N 1.061 123.813 122.820 -0.113 0.000 2.425 27 A HA 0.462 4.783 4.320 0.002 0.000 0.249 27 A C 0.258 177.748 177.584 -0.158 0.000 1.084 27 A CA -0.366 51.607 52.037 -0.107 0.000 0.781 27 A CB 0.196 19.155 19.000 -0.068 0.000 1.019 27 A HN 0.356 nan 8.150 nan 0.000 0.490 28 K N 1.239 121.565 120.400 -0.123 0.000 2.319 28 K HA 0.140 4.461 4.320 0.002 0.000 0.265 28 K C 1.083 177.571 176.600 -0.186 0.000 1.000 28 K CA 0.259 56.460 56.287 -0.145 0.000 0.943 28 K CB 0.329 32.762 32.500 -0.112 0.000 0.950 28 K HN 0.737 nan 8.250 nan 0.000 0.485 29 T N 1.384 115.783 114.554 -0.258 0.000 2.699 29 T HA -0.207 4.144 4.350 0.002 0.000 0.268 29 T C 1.696 176.186 174.700 -0.350 0.000 1.036 29 T CA 1.830 63.670 62.100 -0.434 0.000 1.147 29 T CB -0.133 68.409 68.868 -0.544 0.000 0.862 29 T HN 0.675 nan 8.240 nan 0.000 0.446 30 E N 0.512 120.582 120.200 -0.218 0.000 2.150 30 E HA -0.088 4.263 4.350 0.002 0.000 0.193 30 E C 2.188 178.736 176.600 -0.087 0.000 0.985 30 E CA 1.210 57.527 56.400 -0.138 0.000 0.814 30 E CB -0.335 29.300 29.700 -0.109 0.000 0.752 30 E HN 0.381 nan 8.360 nan 0.000 0.466 31 T N 0.998 115.505 114.554 -0.079 0.000 2.746 31 T HA -0.097 4.254 4.350 0.002 0.000 0.267 31 T C 1.594 176.281 174.700 -0.023 0.000 1.039 31 T CA 1.192 63.263 62.100 -0.048 0.000 1.142 31 T CB -0.071 68.773 68.868 -0.039 0.000 0.866 31 T HN 0.144 nan 8.240 nan 0.000 0.444 32 I N 1.197 121.781 120.570 0.025 0.000 2.286 32 I HA -0.013 4.158 4.170 0.002 0.000 0.245 32 I C 2.382 178.589 176.117 0.151 0.000 1.104 32 I CA 1.215 62.594 61.300 0.133 0.000 1.397 32 I CB -1.019 37.190 38.000 0.348 0.000 1.072 32 I HN 0.235 nan 8.210 nan 0.000 0.417 33 K N 1.373 121.878 120.400 0.175 0.000 2.057 33 K HA -0.188 4.133 4.320 0.002 0.000 0.207 33 K C 1.836 178.445 176.600 0.016 0.000 1.049 33 K CA 1.836 58.231 56.287 0.179 0.000 0.931 33 K CB -0.044 32.528 32.500 0.120 0.000 0.714 33 K HN 0.354 nan 8.250 nan 0.000 0.440 34 N N 0.204 118.879 118.700 -0.042 0.000 2.084 34 N HA -0.167 4.574 4.740 0.002 0.000 0.190 34 N C 1.708 177.139 175.510 -0.131 0.000 1.030 34 N CA 0.987 53.976 53.050 -0.102 0.000 0.849 34 N CB -0.090 38.341 38.487 -0.094 0.000 1.012 34 N HN 0.052 nan 8.380 nan 0.000 0.423 35 L N 1.282 122.424 121.223 -0.135 0.000 2.083 35 L HA -0.066 4.275 4.340 0.002 0.000 0.209 35 L C 1.753 178.471 176.870 -0.253 0.000 1.083 35 L CA 1.291 55.992 54.840 -0.233 0.000 0.752 35 L CB -0.363 41.505 42.059 -0.319 0.000 0.899 35 L HN 0.223 nan 8.230 nan 0.000 0.433 36 L N -1.534 119.583 121.223 -0.177 0.000 2.127 36 L HA -0.264 4.077 4.340 0.002 0.000 0.211 36 L C 2.510 179.321 176.870 -0.098 0.000 1.089 36 L CA 1.449 56.192 54.840 -0.162 0.000 0.757 36 L CB -0.403 41.601 42.059 -0.091 0.000 0.899 36 L HN 0.348 nan 8.230 nan 0.000 0.434 37 M N -0.477 119.061 119.600 -0.103 0.000 2.086 37 M HA -0.212 4.269 4.480 0.002 0.000 0.261 37 M C 2.405 178.755 176.300 0.084 0.000 1.067 37 M CA 1.887 57.134 55.300 -0.089 0.000 1.116 37 M CB -0.382 31.935 32.600 -0.471 0.000 1.348 37 M HN 0.307 nan 8.290 nan 0.000 0.407 38 R N -0.803 119.688 120.500 -0.015 0.000 2.173 38 R HA 0.018 4.359 4.340 0.002 0.000 0.208 38 R C 1.536 177.843 176.300 0.011 0.000 1.035 38 R CA 0.564 56.703 56.100 0.065 0.000 1.004 38 R CB -0.232 30.082 30.300 0.023 0.000 0.917 38 R HN 0.318 nan 8.270 nan 0.000 0.462 39 Q N 0.298 119.949 119.800 -0.248 0.000 2.392 39 Q HA 0.171 4.512 4.340 0.002 0.000 0.203 39 Q C 1.303 176.611 176.000 -1.154 0.000 0.917 39 Q CA 0.872 56.294 55.803 -0.634 0.000 0.939 39 Q CB 1.135 29.446 28.738 -0.712 0.000 1.063 39 Q HN 0.646 nan 8.270 nan 0.000 0.516 40 G N 1.731 110.220 108.800 -0.517 0.000 2.609 40 G HA2 -0.337 3.624 3.960 0.002 0.000 0.235 40 G HA3 -0.337 3.624 3.960 0.002 0.000 0.235 40 G C 0.182 174.998 174.900 -0.140 0.000 1.177 40 G CA 0.801 45.756 45.100 -0.242 0.000 0.707 40 G HN 0.459 nan 8.290 nan 0.000 0.513 41 F N -1.469 118.162 119.950 -0.533 0.000 2.619 41 F HA 0.809 5.337 4.527 0.002 0.000 0.308 41 F C -0.817 174.725 175.800 -0.429 0.000 1.097 41 F CA -1.576 56.172 58.000 -0.420 0.000 0.953 41 F CB 1.781 40.562 39.000 -0.365 0.000 1.287 41 F HN 0.223 nan 8.300 nan 0.000 0.446 42 V N 3.222 123.012 119.914 -0.208 0.000 2.540 42 V HA 0.634 4.755 4.120 0.002 0.000 0.302 42 V C -0.881 175.123 176.094 -0.151 0.000 1.035 42 V CA -0.803 61.347 62.300 -0.251 0.000 0.873 42 V CB 1.935 33.642 31.823 -0.192 0.000 0.992 42 V HN 0.775 nan 8.190 nan 0.000 0.428 43 V N 5.765 125.598 119.914 -0.136 0.000 2.409 43 V HA 0.551 4.672 4.120 0.002 0.000 0.291 43 V C -0.392 175.724 176.094 0.037 0.000 1.020 43 V CA -0.590 61.695 62.300 -0.025 0.000 0.848 43 V CB 1.808 33.687 31.823 0.093 0.000 0.990 43 V HN 0.574 nan 8.190 nan 0.000 0.430 44 V N 5.303 125.212 119.914 -0.009 0.000 2.487 44 V HA 0.511 4.632 4.120 0.002 0.000 0.298 44 V C -0.023 176.132 176.094 0.101 0.000 1.028 44 V CA -0.899 61.407 62.300 0.009 0.000 0.860 44 V CB 1.773 33.474 31.823 -0.203 0.000 0.991 44 V HN 0.823 nan 8.190 nan 0.000 0.427 45 K N 2.802 123.282 120.400 0.134 0.000 2.185 45 K HA 0.518 4.840 4.320 0.002 0.000 0.240 45 K C 0.049 176.693 176.600 0.073 0.000 0.983 45 K CA -0.825 55.531 56.287 0.114 0.000 0.873 45 K CB 0.846 33.400 32.500 0.091 0.000 1.118 45 K HN 0.726 nan 8.250 nan 0.000 0.441 46 N N 0.733 119.441 118.700 0.012 0.000 2.740 46 N HA -0.222 4.519 4.740 0.002 0.000 0.248 46 N C -1.021 174.354 175.510 -0.225 0.000 1.062 46 N CA 0.601 53.581 53.050 -0.116 0.000 0.704 46 N CB -1.213 37.159 38.487 -0.191 0.000 0.968 46 N HN 0.512 nan 8.380 nan 0.000 0.547 47 L N 0.716 121.958 121.223 0.031 0.000 2.275 47 L HA 0.263 4.604 4.340 0.002 0.000 0.288 47 L C 0.205 177.195 176.870 0.200 0.000 1.046 47 L CA -0.354 54.573 54.840 0.144 0.000 0.805 47 L CB 1.212 43.455 42.059 0.306 0.000 1.193 47 L HN -0.037 nan 8.230 nan 0.000 0.426 48 D N 5.538 126.025 120.400 0.144 0.000 2.505 48 D HA 0.356 4.997 4.640 0.002 0.000 0.242 48 D C -0.482 175.901 176.300 0.138 0.000 1.136 48 D CA -0.281 53.810 54.000 0.152 0.000 0.954 48 D CB 0.319 41.173 40.800 0.090 0.000 1.002 48 D HN 0.349 nan 8.370 nan 0.000 0.512 49 I N -0.621 120.025 120.570 0.127 0.000 2.846 49 I HA 0.655 4.826 4.170 0.002 0.000 0.307 49 I C -0.394 175.753 176.117 0.050 0.000 1.053 49 I CA -1.052 60.263 61.300 0.025 0.000 1.050 49 I CB 2.015 39.969 38.000 -0.076 0.000 1.239 49 I HN 0.005 nan 8.210 nan 0.000 0.439 50 D N 1.937 122.380 120.400 0.071 0.000 2.529 50 D HA 0.143 4.784 4.640 0.002 0.000 0.273 50 D C 1.003 177.387 176.300 0.139 0.000 1.197 50 D CA -0.249 53.829 54.000 0.129 0.000 1.070 50 D CB 1.238 42.098 40.800 0.099 0.000 1.134 50 D HN 0.622 nan 8.370 nan 0.000 0.590 51 S N -0.908 114.874 115.700 0.137 0.000 2.423 51 S HA -0.146 4.325 4.470 0.002 0.000 0.231 51 S C 1.021 175.665 174.600 0.075 0.000 1.014 51 S CA 1.130 59.361 58.200 0.051 0.000 0.965 51 S CB -0.406 62.635 63.200 -0.266 0.000 0.785 51 S HN 0.394 nan 8.310 nan 0.000 0.495 52 D N 1.050 121.469 120.400 0.032 0.000 2.149 52 D HA 0.009 4.650 4.640 0.002 0.000 0.201 52 D C 1.930 178.220 176.300 -0.016 0.000 0.972 52 D CA 1.438 55.434 54.000 -0.007 0.000 0.835 52 D CB -0.664 40.129 40.800 -0.012 0.000 0.966 52 D HN 0.442 nan 8.370 nan 0.000 0.476 53 T N 0.547 115.116 114.554 0.024 0.000 2.904 53 T HA -0.085 4.266 4.350 0.002 0.000 0.267 53 T C 1.615 176.339 174.700 0.039 0.000 1.059 53 T CA 0.209 62.318 62.100 0.016 0.000 1.137 53 T CB -0.247 68.640 68.868 0.032 0.000 0.879 53 T HN 0.062 nan 8.240 nan 0.000 0.467 54 F N 3.044 122.947 119.950 -0.078 0.000 2.095 54 F HA -0.119 4.409 4.527 0.002 0.000 0.298 54 F C 2.732 178.507 175.800 -0.041 0.000 1.104 54 F CA 1.719 59.700 58.000 -0.031 0.000 1.232 54 F CB -0.892 38.129 39.000 0.036 0.000 0.987 54 F HN 0.047 nan 8.300 nan 0.000 0.475 55 R N 0.501 120.839 120.500 -0.271 0.000 2.091 55 R HA -0.164 4.177 4.340 0.002 0.000 0.238 55 R C 1.891 177.765 176.300 -0.709 0.000 1.136 55 R CA 2.060 57.723 56.100 -0.729 0.000 0.959 55 R CB -1.914 28.161 30.300 -0.375 0.000 0.856 55 R HN 0.452 nan 8.270 nan 0.000 0.437 56 D N 0.240 120.426 120.400 -0.357 0.000 2.178 56 D HA -0.025 4.616 4.640 0.002 0.000 0.202 56 D C 1.905 178.067 176.300 -0.229 0.000 0.974 56 D CA 1.197 55.043 54.000 -0.257 0.000 0.841 56 D CB -0.105 40.610 40.800 -0.140 0.000 0.953 56 D HN 0.542 nan 8.370 nan 0.000 0.478 57 I N 0.389 120.844 120.570 -0.193 0.000 2.193 57 I HA -0.261 3.910 4.170 0.002 0.000 0.240 57 I C 2.495 178.575 176.117 -0.062 0.000 1.084 57 I CA 0.920 62.193 61.300 -0.044 0.000 1.365 57 I CB -0.360 37.721 38.000 0.136 0.000 1.064 57 I HN 0.053 nan 8.210 nan 0.000 0.410 58 Y N 1.241 121.237 120.300 -0.506 0.000 2.242 58 Y HA -0.176 4.375 4.550 0.002 0.000 0.291 58 Y C 2.603 178.281 175.900 -0.369 0.000 1.137 58 Y CA 0.941 58.477 58.100 -0.940 0.000 1.181 58 Y CB -1.480 35.846 38.460 -1.889 0.000 0.989 58 Y HN 0.162 nan 8.280 nan 0.000 0.527 59 S N 0.744 116.102 115.700 -0.569 0.000 2.469 59 S HA -0.066 4.405 4.470 0.002 0.000 0.238 59 S C 2.015 176.559 174.600 -0.094 0.000 0.998 59 S CA 0.600 58.617 58.200 -0.305 0.000 0.957 59 S CB -0.898 62.063 63.200 -0.398 0.000 0.764 59 S HN 0.635 nan 8.310 nan 0.000 0.514 60 A N -0.005 122.775 122.820 -0.068 0.000 2.168 60 A HA 0.196 4.517 4.320 0.002 0.000 0.215 60 A C 1.525 179.077 177.584 -0.052 0.000 1.152 60 A CA 0.524 52.510 52.037 -0.084 0.000 0.716 60 A CB -0.769 18.131 19.000 -0.165 0.000 0.794 60 A HN 0.629 nan 8.150 nan 0.000 0.465 61 Y N -0.713 119.599 120.300 0.021 0.000 2.523 61 Y HA 0.365 4.916 4.550 0.002 0.000 0.279 61 Y C 1.544 177.504 175.900 0.100 0.000 1.139 61 Y CA 0.412 58.580 58.100 0.113 0.000 1.296 61 Y CB 0.247 38.883 38.460 0.293 0.000 1.045 61 Y HN 0.423 nan 8.280 nan 0.000 0.538 62 G N -1.380 107.542 108.800 0.204 0.000 2.336 62 G HA2 0.131 4.092 3.960 0.002 0.000 0.286 62 G HA3 0.131 4.092 3.960 0.002 0.000 0.286 62 G C -1.241 173.722 174.900 0.105 0.000 1.269 62 G CA -0.959 44.225 45.100 0.140 0.000 0.873 62 G HN -0.233 nan 8.290 nan 0.000 0.494 63 T N 1.370 115.981 114.554 0.095 0.000 2.832 63 T HA 0.467 4.818 4.350 0.002 0.000 0.296 63 T C 0.819 175.582 174.700 0.105 0.000 0.968 63 T CA 0.072 62.218 62.100 0.077 0.000 1.107 63 T CB 0.660 69.567 68.868 0.064 0.000 0.916 63 T HN 0.441 nan 8.240 nan 0.000 0.517 64 I N 3.246 123.875 120.570 0.099 0.000 2.598 64 I HA 0.051 4.222 4.170 0.002 0.000 0.284 64 I C 0.194 176.381 176.117 0.117 0.000 1.140 64 I CA -0.244 61.140 61.300 0.139 0.000 1.420 64 I CB 0.447 38.523 38.000 0.126 0.000 1.387 64 I HN 0.278 nan 8.210 nan 0.000 0.553 65 V N 7.161 127.150 119.914 0.126 0.000 2.385 65 V HA 0.192 4.314 4.120 0.002 0.000 0.269 65 V C 0.432 176.585 176.094 0.097 0.000 1.043 65 V CA -0.629 61.733 62.300 0.102 0.000 0.906 65 V CB 0.628 32.514 31.823 0.106 0.000 0.995 65 V HN 0.709 nan 8.190 nan 0.000 0.467 81 T N 2.160 116.813 114.554 0.165 0.000 2.749 81 T HA 0.501 4.852 4.350 0.002 0.000 0.287 81 T C -0.175 174.600 174.700 0.126 0.000 0.970 81 T CA -0.491 61.723 62.100 0.191 0.000 0.980 81 T CB 1.358 70.353 68.868 0.211 0.000 0.924 81 T HN 0.096 nan 8.240 nan 0.000 0.456 82 L N 4.386 125.691 121.223 0.138 0.000 2.290 82 L HA 0.382 4.723 4.340 0.002 0.000 0.284 82 L C 0.257 177.222 176.870 0.158 0.000 1.078 82 L CA -0.555 54.360 54.840 0.125 0.000 0.815 82 L CB 0.606 42.736 42.059 0.119 0.000 1.162 82 L HN 0.477 nan 8.230 nan 0.000 0.435 83 K N 6.783 127.268 120.400 0.142 0.000 2.273 83 K HA 0.310 4.631 4.320 0.002 0.000 0.287 83 K C -0.847 175.831 176.600 0.129 0.000 1.089 83 K CA -0.315 56.088 56.287 0.193 0.000 0.909 83 K CB 0.717 33.320 32.500 0.172 0.000 1.123 83 K HN 0.515 nan 8.250 nan 0.000 0.473 84 L N 4.012 125.291 121.223 0.095 0.000 2.315 84 L HA 0.168 4.509 4.340 0.002 0.000 0.278 84 L C 0.685 177.565 176.870 0.016 0.000 1.088 84 L CA 0.084 54.958 54.840 0.056 0.000 0.899 84 L CB 0.152 42.225 42.059 0.024 0.000 1.277 84 L HN 0.576 nan 8.230 nan 0.000 0.431 85 E N 2.047 122.284 120.200 0.062 0.000 2.548 85 E HA 0.184 4.535 4.350 0.002 0.000 0.206 85 E C 0.813 177.484 176.600 0.118 0.000 1.005 85 E CA -0.053 56.377 56.400 0.050 0.000 0.951 85 E CB 0.969 30.700 29.700 0.052 0.000 1.035 85 E HN 0.795 nan 8.360 nan 0.000 0.470 86 G N 3.185 112.113 108.800 0.212 0.000 2.422 86 G HA2 -0.312 3.649 3.960 0.002 0.000 0.290 86 G HA3 -0.312 3.649 3.960 0.002 0.000 0.290 86 G C -0.326 174.624 174.900 0.085 0.000 1.059 86 G CA 0.444 45.698 45.100 0.257 0.000 1.242 86 G HN 0.349 nan 8.290 nan 0.000 0.520 87 E N 0.760 120.988 120.200 0.045 0.000 2.167 87 E HA 0.359 4.710 4.350 0.002 0.000 0.284 87 E C 0.640 177.225 176.600 -0.024 0.000 1.016 87 E CA -0.847 55.561 56.400 0.014 0.000 0.817 87 E CB 0.422 30.135 29.700 0.022 0.000 1.080 87 E HN 0.253 nan 8.360 nan 0.000 0.397 88 K N 3.208 123.589 120.400 -0.032 0.000 2.382 88 K HA 0.111 4.432 4.320 0.002 0.000 0.286 88 K C 0.379 176.954 176.600 -0.042 0.000 1.062 88 K CA 0.938 57.195 56.287 -0.050 0.000 1.000 88 K CB 0.591 33.066 32.500 -0.041 0.000 0.954 88 K HN 0.900 nan 8.250 nan 0.000 0.470 89 G N 0.736 109.504 108.800 -0.053 0.000 2.227 89 G HA2 -0.168 3.793 3.960 0.002 0.000 0.168 89 G HA3 -0.168 3.793 3.960 0.002 0.000 0.168 89 G C 0.064 174.935 174.900 -0.048 0.000 1.006 89 G CA 0.063 45.134 45.100 -0.048 0.000 0.684 89 G HN 0.712 nan 8.290 nan 0.000 0.489 90 K N -1.152 119.220 120.400 -0.048 0.000 2.313 90 K HA 1.069 5.390 4.320 0.002 0.000 0.235 90 K C 1.105 177.674 176.600 -0.052 0.000 1.035 90 K CA 0.238 56.502 56.287 -0.038 0.000 0.868 90 K CB 1.028 33.522 32.500 -0.009 0.000 1.232 90 K HN 1.492 nan 8.250 nan 0.000 0.459 91 I N -0.506 120.041 120.570 -0.038 0.000 3.578 91 I HA 0.198 4.369 4.170 0.002 0.000 0.238 91 I C 2.207 178.338 176.117 0.025 0.000 1.080 91 I CA 1.297 62.569 61.300 -0.046 0.000 1.538 91 I CB -0.846 37.097 38.000 -0.095 0.000 1.477 91 I HN 0.474 nan 8.210 nan 0.000 0.464 92 V N 1.805 121.756 119.914 0.062 0.000 2.427 92 V HA -0.192 3.929 4.120 0.002 0.000 0.248 92 V C 2.463 178.628 176.094 0.119 0.000 1.051 92 V CA 2.486 64.857 62.300 0.118 0.000 1.048 92 V CB -1.252 30.657 31.823 0.144 0.000 0.666 92 V HN 0.875 nan 8.190 nan 0.000 0.456 93 T N -2.158 112.450 114.554 0.090 0.000 3.186 93 T HA 0.431 4.782 4.350 0.002 0.000 0.257 93 T C 0.743 175.492 174.700 0.081 0.000 1.029 93 T CA 0.386 62.542 62.100 0.094 0.000 0.916 93 T CB 0.137 69.051 68.868 0.078 0.000 1.041 93 T HN 0.424 nan 8.240 nan 0.000 0.562 94 G N 1.155 109.985 108.800 0.050 0.000 2.574 94 G HA2 0.479 4.440 3.960 0.002 0.000 0.248 94 G HA3 0.479 4.440 3.960 0.002 0.000 0.248 94 G C 0.514 175.334 174.900 -0.133 0.000 1.422 94 G CA -1.041 44.042 45.100 -0.029 0.000 1.051 94 G HN 0.331 nan 8.290 nan 0.000 0.560 95 R N -0.786 119.493 120.500 -0.369 0.000 2.437 95 R HA 0.241 4.582 4.340 0.002 0.000 0.257 95 R C 1.043 176.847 176.300 -0.826 0.000 0.927 95 R CA 0.148 55.641 56.100 -1.012 0.000 1.078 95 R CB 1.025 30.849 30.300 -0.793 0.000 1.161 95 R HN 0.448 nan 8.270 nan 0.000 0.529 96 G N 0.313 108.916 108.800 -0.328 0.000 2.671 96 G HA2 0.089 4.050 3.960 0.002 0.000 0.275 96 G HA3 0.089 4.050 3.960 0.002 0.000 0.275 96 G C -0.972 173.926 174.900 -0.004 0.000 1.368 96 G CA -0.465 44.548 45.100 -0.146 0.000 1.044 96 G HN 0.003 nan 8.290 nan 0.000 0.543 97 Q N -0.847 118.971 119.800 0.029 0.000 2.337 97 Q HA 0.219 4.560 4.340 0.002 0.000 0.270 97 Q C -1.347 174.637 176.000 -0.028 0.000 1.002 97 Q CA -0.099 55.710 55.803 0.010 0.000 0.888 97 Q CB 0.695 29.414 28.738 -0.031 0.000 1.222 97 Q HN 0.191 nan 8.270 nan 0.000 0.400 98 L N 7.853 129.034 121.223 -0.070 0.000 2.342 98 L HA 0.467 4.808 4.340 0.002 0.000 0.276 98 L C -2.294 174.470 176.870 -0.177 0.000 0.997 98 L CA -1.907 52.834 54.840 -0.166 0.000 0.838 98 L CB 1.639 43.767 42.059 0.115 0.000 1.224 98 L HN 0.587 nan 8.230 nan 0.000 0.416 99 P HA 0.179 nan 4.420 nan 0.000 0.279 99 P C -0.228 177.139 177.300 0.110 0.000 1.276 99 P CA -0.516 62.448 63.100 -0.227 0.000 0.801 99 P CB 0.444 31.976 31.700 -0.280 0.000 1.127 100 F N 1.513 121.411 119.950 -0.087 0.000 2.500 100 F HA -0.075 4.453 4.527 0.002 0.000 0.409 100 F C 1.644 177.433 175.800 -0.018 0.000 0.982 100 F CA 1.201 59.063 58.000 -0.230 0.000 1.163 100 F CB -0.187 38.354 39.000 -0.765 0.000 0.942 100 F HN 0.410 nan 8.300 nan 0.000 0.535 101 H N 1.772 120.806 119.070 -0.060 0.000 2.948 101 H HA 0.807 5.364 4.556 0.002 0.000 0.315 101 H C -1.650 173.425 175.328 -0.422 0.000 1.360 101 H CA -1.338 54.493 56.048 -0.360 0.000 1.125 101 H CB 1.017 30.559 29.762 -0.366 0.000 1.844 101 H HN 0.530 nan 8.280 nan 0.000 0.529 102 A N 0.850 123.445 122.820 -0.376 0.000 2.354 102 A HA 0.467 4.788 4.320 0.002 0.000 0.321 102 A C -0.836 176.789 177.584 0.068 0.000 1.125 102 A CA -0.720 51.209 52.037 -0.179 0.000 0.799 102 A CB 1.071 19.993 19.000 -0.130 0.000 1.293 102 A HN 0.640 nan 8.150 nan 0.000 0.452 103 D N -0.368 120.159 120.400 0.211 0.000 2.264 103 D HA 0.502 5.143 4.640 0.002 0.000 0.249 103 D C 1.184 177.603 176.300 0.198 0.000 1.070 103 D CA 1.431 55.600 54.000 0.281 0.000 0.912 103 D CB 1.362 42.346 40.800 0.307 0.000 1.193 103 D HN 1.103 nan 8.370 nan 0.000 0.427 104 G N 1.137 110.059 108.800 0.204 0.000 2.308 104 G HA2 -0.242 3.719 3.960 0.002 0.000 0.221 104 G HA3 -0.242 3.719 3.960 0.002 0.000 0.221 104 G C 1.199 176.199 174.900 0.167 0.000 1.032 104 G CA 0.289 45.486 45.100 0.163 0.000 0.623 104 G HN 0.697 nan 8.290 nan 0.000 0.506 105 G N 0.265 109.202 108.800 0.229 0.000 2.848 105 G HA2 0.462 4.423 3.960 0.002 0.000 0.208 105 G HA3 0.462 4.423 3.960 0.002 0.000 0.208 105 G C 1.696 176.749 174.900 0.254 0.000 1.152 105 G CA 1.941 47.189 45.100 0.247 0.000 0.789 105 G HN 1.681 nan 8.290 nan 0.000 0.531 106 L N -1.048 120.257 121.223 0.136 0.000 2.463 106 L HA 0.717 5.058 4.340 0.002 0.000 0.219 106 L C 2.640 179.561 176.870 0.084 0.000 1.088 106 L CA 1.465 56.337 54.840 0.053 0.000 0.849 106 L CB -0.992 40.879 42.059 -0.313 0.000 1.012 106 L HN 0.436 nan 8.230 nan 0.000 0.468 107 L N -2.121 119.133 121.223 0.052 0.000 2.693 107 L HA 0.665 5.006 4.340 0.002 0.000 0.235 107 L C 1.445 178.315 176.870 0.001 0.000 1.127 107 L CA 0.456 55.300 54.840 0.008 0.000 0.914 107 L CB -0.813 41.266 42.059 0.033 0.000 1.193 107 L HN 0.579 nan 8.230 nan 0.000 0.502 108 L N 0.275 121.521 121.223 0.038 0.000 3.597 108 L HA -0.171 4.170 4.340 0.002 0.000 0.440 108 L C 0.292 177.190 176.870 0.047 0.000 1.277 108 L CA 0.348 55.214 54.840 0.043 0.000 0.852 108 L CB -2.581 39.476 42.059 -0.003 0.000 1.708 108 L HN 0.494 nan 8.230 nan 0.000 0.885 109 S N -0.644 115.096 115.700 0.066 0.000 2.482 109 S HA 0.421 4.892 4.470 0.002 0.000 0.303 109 S C -0.170 174.482 174.600 0.086 0.000 1.091 109 S CA -0.622 57.620 58.200 0.069 0.000 1.057 109 S CB 2.381 65.624 63.200 0.072 0.000 1.031 109 S HN 0.351 nan 8.310 nan 0.000 0.485 110 Q N 2.122 121.972 119.800 0.083 0.000 2.297 110 Q HA 0.364 4.706 4.340 0.002 0.000 0.267 110 Q C -1.369 174.695 176.000 0.106 0.000 1.006 110 Q CA 0.019 55.877 55.803 0.093 0.000 0.896 110 Q CB 0.430 29.221 28.738 0.089 0.000 1.186 110 Q HN 0.471 nan 8.270 nan 0.000 0.392 111 V N 5.273 125.256 119.914 0.116 0.000 2.444 111 V HA 0.137 4.258 4.120 0.002 0.000 0.294 111 V C -0.480 175.692 176.094 0.129 0.000 1.022 111 V CA -0.560 61.815 62.300 0.126 0.000 0.850 111 V CB 1.657 33.561 31.823 0.135 0.000 0.992 111 V HN 0.887 nan 8.190 nan 0.000 0.426 112 D N 2.319 122.802 120.400 0.138 0.000 2.369 112 D HA 0.127 4.768 4.640 0.002 0.000 0.231 112 D C 0.406 176.770 176.300 0.107 0.000 0.967 112 D CA 0.838 54.926 54.000 0.147 0.000 0.905 112 D CB 0.449 41.348 40.800 0.165 0.000 1.044 112 D HN 0.544 nan 8.370 nan 0.000 0.487 113 Q N -0.054 119.799 119.800 0.089 0.000 2.356 113 Q HA 0.611 4.952 4.340 0.002 0.000 0.270 113 Q C -1.116 174.834 176.000 -0.084 0.000 1.058 113 Q CA -0.572 55.191 55.803 -0.067 0.000 0.802 113 Q CB 3.463 32.122 28.738 -0.131 0.000 1.303 113 Q HN -0.202 nan 8.270 nan 0.000 0.444 114 V N 2.739 122.491 119.914 -0.270 0.000 2.540 114 V HA 0.607 4.729 4.120 0.002 0.000 0.302 114 V C -1.129 174.761 176.094 -0.340 0.000 1.035 114 V CA -0.698 61.512 62.300 -0.149 0.000 0.873 114 V CB 0.925 32.678 31.823 -0.116 0.000 0.992 114 V HN 0.605 nan 8.190 nan 0.000 0.428 115 F N 4.566 124.473 119.950 -0.073 0.000 2.520 115 F HA 0.743 5.271 4.527 0.002 0.000 0.322 115 F C -0.230 175.684 175.800 0.189 0.000 1.103 115 F CA -0.759 57.269 58.000 0.047 0.000 0.926 115 F CB 1.782 40.800 39.000 0.030 0.000 1.154 115 F HN 0.166 nan 8.300 nan 0.000 0.453 116 L N 3.861 125.297 121.223 0.355 0.000 2.406 116 L HA 0.429 4.770 4.340 0.002 0.000 0.272 116 L C -1.588 175.402 176.870 0.200 0.000 0.980 116 L CA -0.925 54.049 54.840 0.224 0.000 0.831 116 L CB 2.123 44.293 42.059 0.185 0.000 1.253 116 L HN 0.562 nan 8.230 nan 0.000 0.406 117 Y N 2.816 122.957 120.300 -0.266 0.000 2.376 117 Y HA 0.691 5.242 4.550 0.002 0.000 0.340 117 Y C -0.148 175.443 175.900 -0.516 0.000 0.965 117 Y CA -0.989 56.902 58.100 -0.347 0.000 1.078 117 Y CB 1.911 39.962 38.460 -0.681 0.000 1.193 117 Y HN 0.582 nan 8.280 nan 0.000 0.452 118 A N 4.968 127.169 122.820 -1.033 0.000 2.376 118 A HA 0.560 4.881 4.320 0.002 0.000 0.298 118 A C 0.822 177.774 177.584 -1.054 0.000 1.271 118 A CA 0.270 51.748 52.037 -0.932 0.000 0.926 118 A CB -0.343 18.394 19.000 -0.440 0.000 1.141 118 A HN 1.139 nan 8.150 nan 0.000 0.539 119 A N 2.384 124.667 122.820 -0.895 0.000 1.897 119 A HA 0.173 4.494 4.320 0.002 0.000 0.215 119 A C 0.885 178.251 177.584 -0.363 0.000 1.181 119 A CA 1.385 53.048 52.037 -0.622 0.000 0.620 119 A CB 0.044 18.531 19.000 -0.856 0.000 0.821 119 A HN 0.768 nan 8.150 nan 0.000 0.443 120 E N -1.115 118.873 120.200 -0.353 0.000 2.343 120 E HA 0.523 4.874 4.350 0.002 0.000 0.288 120 E C -2.237 174.243 176.600 -0.200 0.000 0.907 120 E CA -0.421 55.852 56.400 -0.212 0.000 0.792 120 E CB 1.204 30.819 29.700 -0.141 0.000 1.275 120 E HN 0.177 nan 8.360 nan 0.000 0.402 121 I N 3.955 124.441 120.570 -0.140 0.000 2.447 121 I HA 0.402 4.573 4.170 0.002 0.000 0.287 121 I C -0.848 175.238 176.117 -0.053 0.000 1.023 121 I CA -0.172 61.067 61.300 -0.102 0.000 1.083 121 I CB 1.657 39.617 38.000 -0.067 0.000 1.245 121 I HN 0.309 nan 8.210 nan 0.000 0.434 122 K N 4.967 125.344 120.400 -0.039 0.000 2.523 122 K HA 0.450 4.771 4.320 0.002 0.000 0.257 122 K C -0.508 176.093 176.600 0.002 0.000 0.932 122 K CA -0.825 55.453 56.287 -0.016 0.000 0.812 122 K CB 1.852 34.343 32.500 -0.015 0.000 1.326 122 K HN 0.550 nan 8.250 nan 0.000 0.433 123 N N -0.219 118.487 118.700 0.009 0.000 2.714 123 N HA -0.172 4.569 4.740 0.002 0.000 0.250 123 N C -1.008 174.525 175.510 0.037 0.000 1.117 123 N CA 0.864 53.926 53.050 0.021 0.000 0.719 123 N CB -0.987 37.515 38.487 0.025 0.000 1.081 123 N HN 0.288 nan 8.380 nan 0.000 0.557 124 V N -0.370 119.566 119.914 0.037 0.000 2.612 124 V HA 0.463 4.584 4.120 0.002 0.000 0.301 124 V C -0.034 176.097 176.094 0.061 0.000 1.059 124 V CA -0.454 61.883 62.300 0.062 0.000 0.886 124 V CB 2.029 33.895 31.823 0.071 0.000 1.007 124 V HN 0.031 nan 8.190 nan 0.000 0.426 125 K N 4.724 125.161 120.400 0.061 0.000 2.538 125 K HA 0.319 4.640 4.320 0.002 0.000 0.215 125 K C -0.060 176.518 176.600 -0.037 0.000 1.345 125 K CA 0.474 56.772 56.287 0.018 0.000 0.985 125 K CB 1.193 33.687 32.500 -0.010 0.000 1.116 125 K HN 0.615 nan 8.250 nan 0.000 0.582 126 F N 1.298 121.130 119.950 -0.197 0.000 2.802 126 F HA 0.342 4.870 4.527 0.002 0.000 0.346 126 F C -0.328 175.515 175.800 0.072 0.000 1.229 126 F CA -0.343 57.456 58.000 -0.336 0.000 1.142 126 F CB 0.581 39.392 39.000 -0.314 0.000 1.146 126 F HN -0.283 nan 8.300 nan 0.000 0.510 127 R N -1.554 119.070 120.500 0.206 0.000 2.869 127 R HA 0.624 4.965 4.340 0.002 0.000 0.263 127 R C 0.639 177.071 176.300 0.220 0.000 1.066 127 R CA -0.607 55.619 56.100 0.210 0.000 0.960 127 R CB 1.414 31.832 30.300 0.196 0.000 1.221 127 R HN 0.054 nan 8.270 nan 0.000 0.474 128 G N 0.131 109.041 108.800 0.183 0.000 2.225 128 G HA2 -0.289 3.672 3.960 0.002 0.000 0.267 128 G HA3 -0.289 3.672 3.960 0.002 0.000 0.267 128 G C 0.091 175.008 174.900 0.029 0.000 1.024 128 G CA 0.420 45.579 45.100 0.099 0.000 0.784 128 G HN 0.756 nan 8.290 nan 0.000 0.507 129 A N -0.282 122.446 122.820 -0.153 0.000 2.462 129 A HA 0.634 4.955 4.320 0.002 0.000 0.243 129 A C 0.826 178.272 177.584 -0.230 0.000 1.076 129 A CA 1.036 52.783 52.037 -0.483 0.000 0.773 129 A CB 0.432 18.770 19.000 -1.103 0.000 1.010 129 A HN 0.747 nan 8.150 nan 0.000 0.493 130 T N 2.248 116.689 114.554 -0.188 0.000 2.771 130 T HA 0.522 4.873 4.350 0.002 0.000 0.291 130 T C 0.533 175.015 174.700 -0.363 0.000 0.954 130 T CA 0.282 62.330 62.100 -0.085 0.000 1.045 130 T CB 0.589 69.534 68.868 0.129 0.000 0.917 130 T HN 0.933 nan 8.240 nan 0.000 0.484 131 T N 0.110 114.476 114.554 -0.314 0.000 2.940 131 T HA 0.794 5.145 4.350 0.002 0.000 0.288 131 T C -0.632 173.919 174.700 -0.249 0.000 1.033 131 T CA -0.744 61.072 62.100 -0.473 0.000 1.033 131 T CB 1.351 69.866 68.868 -0.589 0.000 1.079 131 T HN 0.280 nan 8.240 nan 0.000 0.496 132 V N 1.026 120.767 119.914 -0.288 0.000 2.638 132 V HA 0.587 4.708 4.120 0.002 0.000 0.306 132 V C -0.382 175.753 176.094 0.068 0.000 1.052 132 V CA -1.032 61.189 62.300 -0.131 0.000 0.885 132 V CB 1.606 33.122 31.823 -0.511 0.000 0.999 132 V HN 1.298 nan 8.190 nan 0.000 0.424 133 C N 3.509 122.933 119.300 0.207 0.000 2.345 133 C HA 0.543 5.004 4.460 0.002 0.000 0.323 133 C C 0.016 175.077 174.990 0.117 0.000 1.276 133 C CA -0.555 58.596 59.018 0.221 0.000 1.543 133 C CB 0.758 28.550 27.740 0.086 0.000 2.211 133 C HN 0.965 nan 8.230 nan 0.000 0.493 134 D N 3.318 123.783 120.400 0.108 0.000 2.455 134 D HA 0.097 4.739 4.640 0.002 0.000 0.234 134 D C 1.339 177.529 176.300 -0.184 0.000 1.224 134 D CA 0.217 54.102 54.000 -0.191 0.000 0.999 134 D CB 0.166 40.728 40.800 -0.396 0.000 1.072 134 D HN 0.866 nan 8.370 nan 0.000 0.514 135 H N 2.184 121.194 119.070 -0.100 0.000 2.423 135 H HA 0.039 4.596 4.556 0.002 0.000 0.297 135 H C 1.685 176.943 175.328 -0.118 0.000 1.075 135 H CA 1.352 57.322 56.048 -0.130 0.000 1.342 135 H CB -0.272 29.423 29.762 -0.112 0.000 1.395 135 H HN 0.244 nan 8.280 nan 0.000 0.530 136 A N 1.125 123.934 122.820 -0.020 0.000 1.930 136 A HA -0.045 4.276 4.320 0.002 0.000 0.217 136 A C 2.333 179.881 177.584 -0.059 0.000 1.175 136 A CA 1.476 53.521 52.037 0.013 0.000 0.627 136 A CB -0.775 18.206 19.000 -0.032 0.000 0.815 136 A HN 0.405 nan 8.150 nan 0.000 0.443 137 L N -0.553 120.603 121.223 -0.113 0.000 2.109 137 L HA 0.066 4.407 4.340 0.002 0.000 0.207 137 L C 2.623 179.462 176.870 -0.051 0.000 1.086 137 L CA 1.853 56.678 54.840 -0.025 0.000 0.760 137 L CB -0.653 41.428 42.059 0.037 0.000 0.910 137 L HN 0.326 nan 8.230 nan 0.000 0.437 138 A N -1.554 121.096 122.820 -0.283 0.000 1.898 138 A HA -0.194 4.127 4.320 0.002 0.000 0.216 138 A C 2.356 179.801 177.584 -0.232 0.000 1.181 138 A CA 1.602 53.280 52.037 -0.598 0.000 0.620 138 A CB -1.362 17.214 19.000 -0.708 0.000 0.819 138 A HN 0.575 nan 8.150 nan 0.000 0.442 139 C N -0.879 118.342 119.300 -0.131 0.000 2.422 139 C HA -0.096 4.365 4.460 0.002 0.000 0.279 139 C C 2.802 177.723 174.990 -0.115 0.000 1.305 139 C CA 1.230 60.188 59.018 -0.099 0.000 1.757 139 C CB -1.267 26.458 27.740 -0.026 0.000 1.962 139 C HN 0.777 nan 8.230 nan 0.000 0.499 140 Q N 0.575 120.326 119.800 -0.081 0.000 2.167 140 Q HA -0.158 4.183 4.340 0.002 0.000 0.202 140 Q C 1.649 177.634 176.000 -0.024 0.000 0.970 140 Q CA 1.471 57.243 55.803 -0.052 0.000 0.855 140 Q CB 0.029 28.755 28.738 -0.020 0.000 0.911 140 Q HN 0.702 nan 8.270 nan 0.000 0.438 141 E N -0.007 120.197 120.200 0.007 0.000 2.473 141 E HA 0.098 4.449 4.350 0.002 0.000 0.204 141 E C 0.250 176.856 176.600 0.009 0.000 0.994 141 E CA -0.206 56.249 56.400 0.093 0.000 0.945 141 E CB 0.303 30.173 29.700 0.283 0.000 0.990 141 E HN 0.449 nan 8.360 nan 0.000 0.493 142 M N 1.150 120.597 119.600 -0.255 0.000 2.245 142 M HA 0.294 4.775 4.480 0.002 0.000 0.330 142 M C -2.405 173.599 176.300 -0.494 0.000 1.098 142 M CA -1.631 53.193 55.300 -0.793 0.000 1.172 142 M CB -0.316 31.722 32.600 -0.937 0.000 1.467 142 M HN -0.376 nan 8.290 nan 0.000 0.454 143 P HA 0.051 nan 4.420 nan 0.000 0.265 143 P C 0.226 177.325 177.300 -0.335 0.000 1.193 143 P CA 0.256 63.157 63.100 -0.333 0.000 0.765 143 P CB 0.614 32.087 31.700 -0.379 0.000 0.823 144 A N 3.921 126.657 122.820 -0.140 0.000 1.958 144 A HA -0.274 4.047 4.320 0.002 0.000 0.221 144 A C 1.930 179.491 177.584 -0.038 0.000 1.178 144 A CA 2.051 54.046 52.037 -0.071 0.000 0.642 144 A CB -1.555 17.443 19.000 -0.003 0.000 0.816 144 A HN 0.816 nan 8.150 nan 0.000 0.453 145 H N -1.042 118.022 119.070 -0.010 0.000 2.457 145 H HA 0.049 4.606 4.556 0.002 0.000 0.294 145 H C 1.810 177.187 175.328 0.082 0.000 1.064 145 H CA 1.333 57.398 56.048 0.029 0.000 1.330 145 H CB -0.546 29.236 29.762 0.034 0.000 1.395 145 H HN 0.480 nan 8.280 nan 0.000 0.541 146 L N -0.010 120.997 121.223 -0.360 0.000 2.095 146 L HA -0.080 4.261 4.340 0.002 0.000 0.204 146 L C 2.725 179.630 176.870 0.058 0.000 1.080 146 L CA 0.473 55.264 54.840 -0.081 0.000 0.759 146 L CB -0.274 41.584 42.059 -0.335 0.000 0.914 146 L HN 0.178 nan 8.230 nan 0.000 0.439 147 L N 0.093 121.274 121.223 -0.069 0.000 2.131 147 L HA -0.171 4.170 4.340 0.002 0.000 0.210 147 L C 2.713 179.605 176.870 0.036 0.000 1.092 147 L CA 1.565 56.396 54.840 -0.016 0.000 0.759 147 L CB -0.632 41.373 42.059 -0.091 0.000 0.903 147 L HN 0.117 nan 8.230 nan 0.000 0.435 148 R N -0.856 119.660 120.500 0.028 0.000 2.073 148 R HA -0.139 4.202 4.340 0.002 0.000 0.234 148 R C 2.064 178.395 176.300 0.051 0.000 1.134 148 R CA 2.011 58.134 56.100 0.038 0.000 0.952 148 R CB -0.372 29.956 30.300 0.047 0.000 0.850 148 R HN 0.361 nan 8.270 nan 0.000 0.433 149 V N 1.703 121.645 119.914 0.046 0.000 2.287 149 V HA -0.269 3.852 4.120 0.002 0.000 0.248 149 V C 2.484 178.587 176.094 0.015 0.000 1.053 149 V CA 1.728 63.992 62.300 -0.060 0.000 1.027 149 V CB -0.462 31.116 31.823 -0.409 0.000 0.646 149 V HN 0.345 nan 8.190 nan 0.000 0.447 150 L N -0.452 120.813 121.223 0.069 0.000 2.127 150 L HA -0.204 4.138 4.340 0.002 0.000 0.211 150 L C 2.506 179.437 176.870 0.101 0.000 1.089 150 L CA 1.716 56.550 54.840 -0.011 0.000 0.757 150 L CB -0.505 41.595 42.059 0.068 0.000 0.899 150 L HN 0.437 nan 8.230 nan 0.000 0.434 151 E N -0.650 119.658 120.200 0.181 0.000 2.216 151 E HA -0.088 4.263 4.350 0.002 0.000 0.192 151 E C 1.614 178.267 176.600 0.088 0.000 0.973 151 E CA 0.496 56.999 56.400 0.172 0.000 0.851 151 E CB 0.327 30.053 29.700 0.043 0.000 0.804 151 E HN 0.510 nan 8.360 nan 0.000 0.477 152 E N 0.071 120.309 120.200 0.063 0.000 2.447 152 E HA 0.053 4.404 4.350 0.002 0.000 0.204 152 E C 0.064 176.690 176.600 0.043 0.000 0.977 152 E CA 0.071 56.497 56.400 0.044 0.000 0.950 152 E CB 0.695 30.414 29.700 0.033 0.000 0.975 152 E HN 0.060 nan 8.360 nan 0.000 0.496 153 E N 1.201 121.432 120.200 0.052 0.000 2.250 153 E HA 0.226 4.577 4.350 0.002 0.000 0.269 153 E C -0.465 176.179 176.600 0.074 0.000 1.018 153 E CA -0.191 56.214 56.400 0.007 0.000 0.873 153 E CB 1.633 31.231 29.700 -0.169 0.000 1.134 153 E HN -0.166 nan 8.360 nan 0.000 0.403 154 T N 2.195 116.736 114.554 -0.021 0.000 2.749 154 T HA 0.321 4.673 4.350 0.002 0.000 0.295 154 T C -0.496 174.188 174.700 -0.027 0.000 0.936 154 T CA -0.212 61.900 62.100 0.021 0.000 1.060 154 T CB -0.211 68.644 68.868 -0.023 0.000 0.904 154 T HN 0.126 nan 8.240 nan 0.000 0.500 155 F N 2.597 122.450 119.950 -0.162 0.000 2.415 155 F HA 0.433 4.961 4.527 0.002 0.000 0.348 155 F C 0.907 176.650 175.800 -0.094 0.000 1.119 155 F CA -1.033 56.879 58.000 -0.146 0.000 1.069 155 F CB 1.234 40.163 39.000 -0.119 0.000 1.124 155 F HN 0.512 nan 8.300 nan 0.000 0.472 156 E N 1.658 121.870 120.200 0.019 0.000 2.277 156 E HA 0.763 5.115 4.350 0.002 0.000 0.266 156 E C -1.419 175.272 176.600 0.152 0.000 0.901 156 E CA -0.963 55.452 56.400 0.025 0.000 0.782 156 E CB 2.890 32.577 29.700 -0.022 0.000 1.228 156 E HN 0.271 nan 8.360 nan 0.000 0.424 157 V N 1.777 121.700 119.914 0.014 0.000 2.789 157 V HA 0.522 4.643 4.120 0.002 0.000 0.311 157 V C -0.641 175.321 176.094 -0.220 0.000 1.073 157 V CA -0.975 61.294 62.300 -0.051 0.000 0.921 157 V CB 1.857 33.426 31.823 -0.423 0.000 1.009 157 V HN 0.689 nan 8.190 nan 0.000 0.426 158 R N 2.378 122.693 120.500 -0.307 0.000 2.803 158 R HA 0.880 5.221 4.340 0.002 0.000 0.276 158 R C -1.626 174.567 176.300 -0.178 0.000 0.978 158 R CA -0.747 55.087 56.100 -0.443 0.000 0.939 158 R CB 2.005 31.615 30.300 -1.150 0.000 1.179 158 R HN 0.349 nan 8.270 nan 0.000 0.472 159 V N 4.224 124.100 119.914 -0.063 0.000 2.465 159 V HA 0.321 4.442 4.120 0.002 0.000 0.279 159 V C 0.143 176.197 176.094 -0.066 0.000 1.045 159 V CA -0.429 61.873 62.300 0.004 0.000 0.938 159 V CB 1.100 32.959 31.823 0.059 0.000 0.986 159 V HN 0.584 nan 8.190 nan 0.000 0.467 174 F N 0.931 121.047 119.950 0.277 0.000 2.601 174 F HA 0.681 5.209 4.527 0.002 0.000 0.309 174 F C -0.594 175.296 175.800 0.149 0.000 1.089 174 F CA -1.813 56.282 58.000 0.159 0.000 0.940 174 F CB 1.487 40.538 39.000 0.085 0.000 1.273 174 F HN 0.021 nan 8.300 nan 0.000 0.450 175 K N 2.423 122.946 120.400 0.205 0.000 2.368 175 K HA 0.512 4.833 4.320 0.002 0.000 0.282 175 K C -1.466 175.203 176.600 0.116 0.000 1.035 175 K CA -0.357 55.994 56.287 0.106 0.000 0.973 175 K CB 1.089 33.655 32.500 0.110 0.000 0.957 175 K HN 0.707 nan 8.250 nan 0.000 0.474 176 V N 7.432 127.375 119.914 0.049 0.000 2.378 176 V HA 0.273 4.394 4.120 0.002 0.000 0.288 176 V C -2.279 173.829 176.094 0.022 0.000 1.016 176 V CA -2.077 60.265 62.300 0.070 0.000 0.840 176 V CB 1.394 33.268 31.823 0.085 0.000 0.994 176 V HN 0.815 nan 8.190 nan 0.000 0.431 177 P HA 0.202 nan 4.420 nan 0.000 0.276 177 P C 0.903 178.095 177.300 -0.181 0.000 1.243 177 P CA 0.012 63.081 63.100 -0.052 0.000 0.768 177 P CB 1.301 32.995 31.700 -0.010 0.000 0.856 178 V N 3.074 122.792 119.914 -0.327 0.000 2.270 178 V HA -0.132 3.989 4.120 0.002 0.000 0.245 178 V C 0.822 176.461 176.094 -0.758 0.000 1.043 178 V CA 1.600 63.492 62.300 -0.681 0.000 1.014 178 V CB -0.789 30.437 31.823 -0.995 0.000 0.645 178 V HN 0.408 nan 8.190 nan 0.000 0.447 179 F N -0.659 119.172 119.950 -0.198 0.000 2.458 179 F HA 0.538 5.066 4.527 0.002 0.000 0.336 179 F C 0.199 175.922 175.800 -0.128 0.000 1.114 179 F CA -0.442 57.449 58.000 -0.181 0.000 0.987 179 F CB 1.801 40.700 39.000 -0.168 0.000 1.130 179 F HN -0.267 nan 8.300 nan 0.000 0.458 180 T N 2.124 116.712 114.554 0.057 0.000 2.864 180 T HA 0.100 4.452 4.350 0.002 0.000 0.299 180 T C -1.066 173.623 174.700 -0.019 0.000 1.011 180 T CA -0.646 61.461 62.100 0.012 0.000 0.975 180 T CB 0.701 69.565 68.868 -0.008 0.000 0.962 180 T HN 0.388 nan 8.240 nan 0.000 0.448 181 D N 3.460 123.846 120.400 -0.022 0.000 2.338 181 D HA 0.141 4.782 4.640 0.002 0.000 0.255 181 D C 0.652 176.911 176.300 -0.068 0.000 1.237 181 D CA -0.144 53.819 54.000 -0.063 0.000 0.883 181 D CB 0.711 41.481 40.800 -0.050 0.000 1.087 181 D HN 0.492 nan 8.370 nan 0.000 0.485 182 L N 2.776 123.909 121.223 -0.150 0.000 2.667 182 L HA 0.245 4.586 4.340 0.002 0.000 0.232 182 L C 1.816 178.641 176.870 -0.076 0.000 1.138 182 L CA 0.119 54.884 54.840 -0.126 0.000 0.921 182 L CB 0.064 41.949 42.059 -0.291 0.000 1.180 182 L HN 0.688 nan 8.230 nan 0.000 0.487 183 G N 1.152 109.903 108.800 -0.082 0.000 4.526 183 G HA2 -0.336 3.626 3.960 0.002 0.000 0.217 183 G HA3 -0.336 3.626 3.960 0.002 0.000 0.217 183 G C 0.794 175.719 174.900 0.041 0.000 1.428 183 G CA 0.341 45.453 45.100 0.021 0.000 0.928 183 G HN 0.429 nan 8.290 nan 0.000 0.639 184 W N 1.068 122.385 121.300 0.028 0.000 2.519 184 W HA 0.567 5.228 4.660 0.001 0.000 0.266 184 W C 0.558 177.102 176.519 0.041 0.000 1.253 184 W CA 1.265 58.628 57.345 0.031 0.000 1.274 184 W CB -0.612 28.868 29.460 0.033 0.000 1.114 184 W HN 0.835 nan 8.180 nan 0.000 0.596 185 V N 1.521 121.068 119.914 -0.611 0.000 3.178 185 V HA 0.432 4.553 4.120 0.002 0.000 0.302 185 V C -0.783 175.076 176.094 -0.391 0.000 1.262 185 V CA -1.357 60.645 62.300 -0.496 0.000 1.030 185 V CB 2.410 33.783 31.823 -0.751 0.000 1.074 185 V HN -0.085 nan 8.190 nan 0.000 0.438 186 R N 3.506 123.895 120.500 -0.185 0.000 2.296 186 R HA 0.304 4.645 4.340 0.002 0.000 0.327 186 R C -0.114 176.180 176.300 -0.011 0.000 1.137 186 R CA -0.523 55.524 56.100 -0.089 0.000 1.020 186 R CB 0.806 31.047 30.300 -0.098 0.000 1.110 186 R HN 0.595 nan 8.270 nan 0.000 0.499 187 K N 4.025 124.365 120.400 -0.099 0.000 2.472 187 K HA -0.025 4.296 4.320 0.002 0.000 0.280 187 K C -0.282 176.226 176.600 -0.152 0.000 1.028 187 K CA 0.413 56.647 56.287 -0.087 0.000 1.045 187 K CB 0.575 33.023 32.500 -0.086 0.000 0.902 187 K HN 0.444 nan 8.250 nan 0.000 0.478 188 M N 6.339 125.742 119.600 -0.327 0.000 2.238 188 M HA 0.308 4.789 4.480 0.002 0.000 0.350 188 M C -1.507 174.570 176.300 -0.371 0.000 1.138 188 M CA -0.646 54.333 55.300 -0.535 0.000 1.040 188 M CB 0.735 32.742 32.600 -0.988 0.000 1.639 188 M HN 0.578 nan 8.290 nan 0.000 0.451 189 L N 7.009 128.002 121.223 -0.383 0.000 2.372 189 L HA 0.662 5.003 4.340 0.002 0.000 0.274 189 L C -1.063 175.572 176.870 -0.390 0.000 0.988 189 L CA -0.347 54.301 54.840 -0.320 0.000 0.833 189 L CB 1.836 43.802 42.059 -0.154 0.000 1.236 189 L HN 0.743 nan 8.230 nan 0.000 0.410 190 I N 1.756 122.026 120.570 -0.500 0.000 2.918 190 I HA 0.432 4.603 4.170 0.002 0.000 0.301 190 I C -1.802 174.025 176.117 -0.483 0.000 1.312 190 I CA -0.434 60.677 61.300 -0.316 0.000 1.007 190 I CB 2.951 40.850 38.000 -0.169 0.000 1.281 190 I HN 0.417 nan 8.210 nan 0.000 0.440 191 Y N 5.796 126.143 120.300 0.079 0.000 2.373 191 Y HA 0.410 4.961 4.550 0.002 0.000 0.327 191 Y C -0.444 175.595 175.900 0.232 0.000 1.036 191 Y CA -0.450 57.639 58.100 -0.018 0.000 1.265 191 Y CB 1.261 39.393 38.460 -0.546 0.000 1.108 191 Y HN 0.300 nan 8.280 nan 0.000 0.471 192 F N 5.099 125.180 119.950 0.218 0.000 2.490 192 F HA 0.268 4.796 4.527 0.002 0.000 0.336 192 F C -1.816 173.956 175.800 -0.048 0.000 1.178 192 F CA -2.085 55.848 58.000 -0.112 0.000 1.301 192 F CB 0.365 39.400 39.000 0.058 0.000 1.175 192 F HN 0.265 nan 8.300 nan 0.000 0.593 193 P HA 0.078 nan 4.420 nan 0.000 0.275 193 P C -0.749 176.580 177.300 0.048 0.000 1.228 193 P CA -0.120 62.977 63.100 -0.005 0.000 0.786 193 P CB 0.259 31.914 31.700 -0.075 0.000 0.927 194 F N 1.196 121.092 119.950 -0.090 0.000 2.471 194 F HA 0.077 4.605 4.527 0.002 0.000 0.353 194 F C 1.397 177.165 175.800 -0.054 0.000 1.113 194 F CA 0.614 58.543 58.000 -0.119 0.000 1.262 194 F CB -0.070 38.798 39.000 -0.219 0.000 1.146 194 F HN 0.223 nan 8.300 nan 0.000 0.578 195 D N 1.571 122.030 120.400 0.097 0.000 2.400 195 D HA 0.169 4.810 4.640 0.002 0.000 0.238 195 D C 0.413 176.758 176.300 0.074 0.000 1.157 195 D CA 0.149 54.192 54.000 0.071 0.000 0.889 195 D CB 0.334 41.157 40.800 0.038 0.000 1.199 195 D HN 0.660 nan 8.370 nan 0.000 0.436 196 E N -0.067 120.164 120.200 0.052 0.000 2.465 196 E HA 0.395 4.747 4.350 0.002 0.000 0.260 196 E C 1.315 177.928 176.600 0.022 0.000 0.980 196 E CA 0.064 56.485 56.400 0.035 0.000 0.927 196 E CB -0.175 29.544 29.700 0.031 0.000 0.934 196 E HN 0.727 nan 8.360 nan 0.000 0.459 197 G N 1.587 110.390 108.800 0.006 0.000 2.195 197 G HA2 -0.202 3.759 3.960 0.002 0.000 0.246 197 G HA3 -0.202 3.759 3.960 0.002 0.000 0.246 197 G C 0.328 175.219 174.900 -0.015 0.000 0.984 197 G CA 0.308 45.403 45.100 -0.007 0.000 0.633 197 G HN 0.720 nan 8.290 nan 0.000 0.525 198 Q N 0.848 120.651 119.800 0.004 0.000 2.271 198 Q HA 0.480 4.821 4.340 0.002 0.000 0.258 198 Q C -2.574 173.384 176.000 -0.070 0.000 0.936 198 Q CA -1.904 53.906 55.803 0.012 0.000 0.909 198 Q CB 1.508 30.313 28.738 0.111 0.000 1.253 198 Q HN 0.218 nan 8.270 nan 0.000 0.440 199 P HA 0.095 nan 4.420 nan 0.000 0.266 199 P C -1.063 175.862 177.300 -0.626 0.000 1.215 199 P CA 0.090 63.024 63.100 -0.276 0.000 0.763 199 P CB 0.440 32.020 31.700 -0.200 0.000 0.806 200 A N 2.874 125.195 122.820 -0.831 0.000 2.289 200 A HA 0.350 4.671 4.320 0.002 0.000 0.298 200 A C 1.367 178.273 177.584 -1.131 0.000 1.208 200 A CA -0.066 50.993 52.037 -1.631 0.000 0.845 200 A CB 0.540 18.944 19.000 -0.994 0.000 1.125 200 A HN 0.443 nan 8.150 nan 0.000 0.517 201 S N 1.648 116.528 115.700 -1.367 0.000 2.483 201 S HA 0.241 4.712 4.470 0.002 0.000 0.221 201 S C 0.128 174.655 174.600 -0.121 0.000 1.030 201 S CA 0.895 58.810 58.200 -0.476 0.000 0.925 201 S CB -0.076 63.004 63.200 -0.200 0.000 0.795 201 S HN 0.898 nan 8.310 nan 0.000 0.511 202 W N 0.407 121.677 121.300 -0.051 0.000 3.038 202 W HA 0.806 5.468 4.660 0.002 0.000 0.347 202 W C -1.060 175.494 176.519 0.058 0.000 1.219 202 W CA -0.906 56.444 57.345 0.009 0.000 1.142 202 W CB 0.430 29.905 29.460 0.025 0.000 1.484 202 W HN -0.060 nan 8.180 nan 0.000 0.586 203 E N 2.229 122.627 120.200 0.330 0.000 2.278 203 E HA 0.460 4.811 4.350 0.002 0.000 0.272 203 E C -2.741 174.091 176.600 0.386 0.000 0.890 203 E CA -2.178 54.391 56.400 0.282 0.000 0.770 203 E CB 2.918 32.689 29.700 0.119 0.000 1.212 203 E HN 0.176 nan 8.360 nan 0.000 0.415 204 P HA 0.391 nan 4.420 nan 0.000 0.283 204 P C -1.299 176.191 177.300 0.317 0.000 1.271 204 P CA -0.631 62.689 63.100 0.366 0.000 0.841 204 P CB 1.169 33.000 31.700 0.219 0.000 1.122 205 R N 0.499 121.075 120.500 0.126 0.000 2.707 205 R HA 0.701 5.042 4.340 0.002 0.000 0.272 205 R C -1.627 174.475 176.300 -0.330 0.000 1.011 205 R CA -0.906 55.092 56.100 -0.170 0.000 0.893 205 R CB 1.057 30.983 30.300 -0.624 0.000 1.233 205 R HN 0.295 nan 8.270 nan 0.000 0.464 206 I N 2.509 122.801 120.570 -0.463 0.000 2.436 206 I HA 0.271 4.442 4.170 0.002 0.000 0.289 206 I C -0.054 175.797 176.117 -0.444 0.000 1.010 206 I CA -1.469 59.374 61.300 -0.762 0.000 1.098 206 I CB 2.247 39.384 38.000 -1.438 0.000 1.266 206 I HN 0.336 nan 8.210 nan 0.000 0.434 207 V N 5.734 125.434 119.914 -0.356 0.000 2.529 207 V HA 0.254 4.375 4.120 0.002 0.000 0.292 207 V C 1.270 177.340 176.094 -0.040 0.000 1.028 207 V CA 1.056 63.244 62.300 -0.188 0.000 1.074 207 V CB 0.274 32.005 31.823 -0.153 0.000 0.958 207 V HN 1.187 nan 8.190 nan 0.000 0.481 208 G N 4.158 112.956 108.800 -0.003 0.000 2.176 208 G HA2 -0.243 3.718 3.960 0.002 0.000 0.253 208 G HA3 -0.243 3.718 3.960 0.002 0.000 0.253 208 G C -0.214 174.739 174.900 0.088 0.000 0.979 208 G CA -0.259 44.865 45.100 0.041 0.000 0.641 208 G HN 0.481 nan 8.290 nan 0.000 0.530 209 F N 2.119 121.962 119.950 -0.178 0.000 2.450 209 F HA 0.643 5.171 4.527 0.002 0.000 0.332 209 F C 1.305 177.036 175.800 -0.116 0.000 1.093 209 F CA -0.311 57.593 58.000 -0.160 0.000 1.003 209 F CB 1.581 40.442 39.000 -0.232 0.000 1.151 209 F HN 0.220 nan 8.300 nan 0.000 0.474 210 T N -1.595 112.989 114.554 0.051 0.000 2.732 210 T HA 0.132 4.483 4.350 0.002 0.000 0.287 210 T C 0.837 175.596 174.700 0.099 0.000 0.993 210 T CA -0.561 61.569 62.100 0.049 0.000 0.966 210 T CB 0.685 69.571 68.868 0.031 0.000 1.047 210 T HN 0.450 nan 8.240 nan 0.000 0.527 211 D N -0.722 119.733 120.400 0.093 0.000 2.117 211 D HA -0.129 4.512 4.640 0.002 0.000 0.198 211 D C 1.785 178.173 176.300 0.146 0.000 0.982 211 D CA 1.276 55.342 54.000 0.110 0.000 0.828 211 D CB -0.549 40.307 40.800 0.095 0.000 0.967 211 D HN 0.758 nan 8.370 nan 0.000 0.464 212 H N 1.448 120.553 119.070 0.059 0.000 2.321 212 H HA -0.068 4.489 4.556 0.002 0.000 0.300 212 H C 1.633 177.013 175.328 0.086 0.000 1.087 212 H CA 1.525 57.610 56.048 0.062 0.000 1.319 212 H CB 0.307 30.089 29.762 0.033 0.000 1.379 212 H HN 0.230 nan 8.280 nan 0.000 0.501 213 E N -0.471 119.873 120.200 0.241 0.000 2.051 213 E HA -0.115 4.236 4.350 0.002 0.000 0.192 213 E C 2.257 179.013 176.600 0.260 0.000 0.991 213 E CA 1.635 58.159 56.400 0.207 0.000 0.799 213 E CB 0.004 29.761 29.700 0.095 0.000 0.748 213 E HN 0.417 nan 8.360 nan 0.000 0.449 214 T N 0.811 115.515 114.554 0.251 0.000 2.777 214 T HA -0.201 4.150 4.350 0.002 0.000 0.266 214 T C 1.897 176.769 174.700 0.286 0.000 1.040 214 T CA 1.343 63.568 62.100 0.208 0.000 1.141 214 T CB -0.129 68.815 68.868 0.127 0.000 0.868 214 T HN 0.192 nan 8.240 nan 0.000 0.444 215 Q N 0.389 120.311 119.800 0.203 0.000 2.084 215 Q HA -0.072 4.269 4.340 0.002 0.000 0.202 215 Q C 2.428 178.503 176.000 0.126 0.000 0.978 215 Q CA 1.428 57.331 55.803 0.167 0.000 0.844 215 Q CB -0.245 28.538 28.738 0.075 0.000 0.898 215 Q HN 0.536 nan 8.270 nan 0.000 0.426 216 A N 0.195 123.047 122.820 0.054 0.000 1.898 216 A HA -0.166 4.155 4.320 0.002 0.000 0.216 216 A C 1.822 179.479 177.584 0.122 0.000 1.181 216 A CA 1.160 53.221 52.037 0.039 0.000 0.620 216 A CB -0.914 18.073 19.000 -0.022 0.000 0.819 216 A HN 0.614 nan 8.150 nan 0.000 0.442 217 F N -0.266 119.702 119.950 0.031 0.000 2.075 217 F HA -0.152 4.377 4.527 0.002 0.000 0.297 217 F C 1.927 177.690 175.800 -0.062 0.000 1.113 217 F CA 1.685 59.663 58.000 -0.035 0.000 1.218 217 F CB -0.547 38.355 39.000 -0.164 0.000 0.984 217 F HN 0.224 nan 8.300 nan 0.000 0.472 218 F N 0.152 120.023 119.950 -0.132 0.000 2.234 218 F HA -0.200 4.328 4.527 0.002 0.000 0.299 218 F C 2.730 178.506 175.800 -0.039 0.000 1.087 218 F CA 1.370 59.203 58.000 -0.278 0.000 1.340 218 F CB -0.542 38.315 39.000 -0.238 0.000 1.031 218 F HN 0.081 nan 8.300 nan 0.000 0.500 219 Q N 0.830 120.739 119.800 0.183 0.000 2.079 219 Q HA -0.234 4.107 4.340 0.002 0.000 0.200 219 Q C 2.110 178.178 176.000 0.113 0.000 0.974 219 Q CA 1.671 57.568 55.803 0.156 0.000 0.840 219 Q CB -0.217 28.586 28.738 0.108 0.000 0.898 219 Q HN 0.526 nan 8.270 nan 0.000 0.430 220 E N -0.194 120.033 120.200 0.045 0.000 2.046 220 E HA -0.164 4.187 4.350 0.002 0.000 0.190 220 E C 2.205 178.811 176.600 0.010 0.000 0.982 220 E CA 0.715 57.139 56.400 0.040 0.000 0.800 220 E CB -0.038 29.695 29.700 0.055 0.000 0.756 220 E HN 0.245 nan 8.360 nan 0.000 0.449 221 L N 0.703 121.823 121.223 -0.171 0.000 2.046 221 L HA -0.031 4.310 4.340 0.002 0.000 0.208 221 L C 2.214 179.175 176.870 0.152 0.000 1.077 221 L CA 2.429 57.190 54.840 -0.132 0.000 0.747 221 L CB -0.978 40.799 42.059 -0.470 0.000 0.896 221 L HN 0.188 nan 8.230 nan 0.000 0.432 222 G N -0.897 108.111 108.800 0.347 0.000 2.469 222 G HA2 -0.313 3.648 3.960 0.002 0.000 0.219 222 G HA3 -0.313 3.648 3.960 0.002 0.000 0.219 222 G C 1.593 176.586 174.900 0.154 0.000 1.150 222 G CA 0.958 46.272 45.100 0.357 0.000 0.763 222 G HN 0.668 nan 8.290 nan 0.000 0.561 223 A N -0.022 122.874 122.820 0.126 0.000 1.930 223 A HA 0.132 4.453 4.320 0.002 0.000 0.217 223 A C 2.164 179.775 177.584 0.044 0.000 1.175 223 A CA 1.410 53.484 52.037 0.062 0.000 0.627 223 A CB -0.483 18.562 19.000 0.076 0.000 0.815 223 A HN 0.348 nan 8.150 nan 0.000 0.443 224 F N 0.533 120.479 119.950 -0.006 0.000 2.102 224 F HA -0.123 4.405 4.527 0.002 0.000 0.298 224 F C 1.946 177.743 175.800 -0.005 0.000 1.105 224 F CA 1.758 59.755 58.000 -0.005 0.000 1.239 224 F CB -0.177 38.785 39.000 -0.064 0.000 0.991 224 F HN 0.125 nan 8.300 nan 0.000 0.474 225 L N -0.255 120.994 121.223 0.044 0.000 2.201 225 L HA -0.179 4.162 4.340 0.002 0.000 0.212 225 L C 1.814 178.626 176.870 -0.098 0.000 1.105 225 L CA 1.221 56.006 54.840 -0.092 0.000 0.775 225 L CB -0.551 41.294 42.059 -0.356 0.000 0.913 225 L HN 0.057 nan 8.230 nan 0.000 0.440 226 K N -0.206 120.052 120.400 -0.237 0.000 2.458 226 K HA 0.066 4.387 4.320 0.002 0.000 0.194 226 K C 0.242 176.657 176.600 -0.308 0.000 1.024 226 K CA -0.087 55.779 56.287 -0.701 0.000 1.108 226 K CB 0.187 32.234 32.500 -0.755 0.000 0.846 226 K HN 0.372 nan 8.250 nan 0.000 0.518 227 Q N 1.444 121.179 119.800 -0.109 0.000 2.364 227 Q HA 0.017 4.358 4.340 0.002 0.000 0.267 227 Q C -1.611 174.384 176.000 -0.008 0.000 0.999 227 Q CA -1.513 54.241 55.803 -0.082 0.000 0.886 227 Q CB 0.650 29.268 28.738 -0.200 0.000 1.243 227 Q HN -0.006 nan 8.270 nan 0.000 0.415 228 P HA -0.228 nan 4.420 nan 0.000 0.223 228 P C 0.811 178.078 177.300 -0.055 0.000 1.144 228 P CA 1.226 64.358 63.100 0.053 0.000 0.783 228 P CB 0.185 31.910 31.700 0.041 0.000 0.771 229 R N -0.065 120.256 120.500 -0.299 0.000 2.096 229 R HA -0.145 4.196 4.340 0.002 0.000 0.235 229 R C 1.692 177.717 176.300 -0.459 0.000 1.127 229 R CA 1.559 57.366 56.100 -0.487 0.000 0.968 229 R CB -0.558 29.252 30.300 -0.816 0.000 0.861 229 R HN 0.217 nan 8.270 nan 0.000 0.440 230 Y N -2.714 117.614 120.300 0.047 0.000 2.442 230 Y HA 0.190 4.741 4.550 0.002 0.000 0.250 230 Y C -0.261 175.762 175.900 0.205 0.000 1.113 230 Y CA -0.769 57.370 58.100 0.066 0.000 1.273 230 Y CB 0.363 38.825 38.460 0.002 0.000 1.138 230 Y HN -0.033 nan 8.280 nan 0.000 0.522 231 Y N 0.669 121.057 120.300 0.148 0.000 2.341 231 Y HA 0.423 4.974 4.550 0.002 0.000 0.338 231 Y C -1.450 174.536 175.900 0.144 0.000 0.965 231 Y CA -2.495 55.693 58.100 0.145 0.000 1.108 231 Y CB 0.702 39.233 38.460 0.120 0.000 1.180 231 Y HN 0.048 nan 8.280 nan 0.000 0.458 232 Y N 6.102 126.194 120.300 -0.346 0.000 2.341 232 Y HA 0.535 5.086 4.550 0.002 0.000 0.338 232 Y C -1.308 174.190 175.900 -0.670 0.000 0.965 232 Y CA -1.272 56.590 58.100 -0.397 0.000 1.108 232 Y CB 1.061 39.282 38.460 -0.397 0.000 1.180 232 Y HN 0.533 nan 8.280 nan 0.000 0.458 233 K N 5.392 125.126 120.400 -1.110 0.000 2.265 233 K HA 0.206 4.527 4.320 0.002 0.000 0.267 233 K C -1.565 174.154 176.600 -1.467 0.000 0.994 233 K CA -0.886 54.677 56.287 -1.207 0.000 0.860 233 K CB 1.473 33.450 32.500 -0.872 0.000 1.099 233 K HN 0.715 nan 8.250 nan 0.000 0.448 234 H N 2.726 120.899 119.070 -1.496 0.000 2.597 234 H HA 0.262 4.819 4.556 0.002 0.000 0.303 234 H C -1.316 173.312 175.328 -1.167 0.000 1.057 234 H CA -0.545 54.774 56.048 -1.215 0.000 1.261 234 H CB 0.169 29.294 29.762 -1.060 0.000 1.397 234 H HN 0.360 nan 8.280 nan 0.000 0.461 235 F N 4.860 124.280 119.950 -0.882 0.000 2.405 235 F HA 0.189 4.717 4.527 0.002 0.000 0.355 235 F C -0.218 175.189 175.800 -0.656 0.000 1.121 235 F CA -0.598 57.048 58.000 -0.590 0.000 1.112 235 F CB 0.529 39.326 39.000 -0.339 0.000 1.126 235 F HN 0.545 nan 8.300 nan 0.000 0.481 236 W N 2.896 124.099 121.300 -0.162 0.000 2.190 236 W HA 0.388 5.048 4.660 0.002 0.000 0.330 236 W C -0.022 176.434 176.519 -0.106 0.000 1.299 236 W CA -0.113 57.161 57.345 -0.118 0.000 1.215 236 W CB 0.408 29.805 29.460 -0.105 0.000 1.147 236 W HN 0.418 nan 8.180 nan 0.000 0.563 237 E N 0.940 121.266 120.200 0.209 0.000 2.383 237 E HA 0.092 4.443 4.350 0.002 0.000 0.275 237 E C -1.401 175.222 176.600 0.039 0.000 0.918 237 E CA -1.198 55.249 56.400 0.078 0.000 0.764 237 E CB 1.610 31.324 29.700 0.024 0.000 1.252 237 E HN 0.198 nan 8.360 nan 0.000 0.449 238 D N 0.637 121.016 120.400 -0.036 0.000 2.581 238 D HA 0.150 4.791 4.640 0.002 0.000 0.238 238 D C 1.062 177.306 176.300 -0.093 0.000 1.145 238 D CA 2.080 56.018 54.000 -0.104 0.000 0.866 238 D CB 0.467 41.225 40.800 -0.070 0.000 1.151 238 D HN 0.756 nan 8.370 nan 0.000 0.500 239 G N 2.341 111.009 108.800 -0.220 0.000 2.176 239 G HA2 -0.254 3.707 3.960 0.002 0.000 0.253 239 G HA3 -0.254 3.707 3.960 0.002 0.000 0.253 239 G C -0.010 174.905 174.900 0.026 0.000 0.979 239 G CA -0.186 44.873 45.100 -0.069 0.000 0.641 239 G HN 0.530 nan 8.290 nan 0.000 0.530 240 D N 0.012 120.420 120.400 0.013 0.000 2.382 240 D HA 0.509 5.150 4.640 0.002 0.000 0.245 240 D C 0.218 176.667 176.300 0.248 0.000 1.120 240 D CA 0.118 54.237 54.000 0.198 0.000 0.890 240 D CB 1.710 42.762 40.800 0.421 0.000 1.201 240 D HN 0.337 nan 8.370 nan 0.000 0.433 241 L N 3.126 124.487 121.223 0.229 0.000 2.376 241 L HA 0.429 4.770 4.340 0.002 0.000 0.275 241 L C -1.665 175.245 176.870 0.067 0.000 0.987 241 L CA -0.479 54.513 54.840 0.254 0.000 0.828 241 L CB 1.404 43.602 42.059 0.232 0.000 1.249 241 L HN 0.284 nan 8.230 nan 0.000 0.409 242 L N 6.630 127.910 121.223 0.095 0.000 2.298 242 L HA 0.573 4.914 4.340 0.002 0.000 0.284 242 L C -1.023 175.809 176.870 -0.063 0.000 1.013 242 L CA -0.438 54.351 54.840 -0.084 0.000 0.824 242 L CB 1.296 43.243 42.059 -0.187 0.000 1.221 242 L HN 0.657 nan 8.230 nan 0.000 0.418 243 I N 5.148 125.621 120.570 -0.162 0.000 2.404 243 I HA 0.424 4.595 4.170 0.002 0.000 0.293 243 I C -0.415 175.527 176.117 -0.290 0.000 0.992 243 I CA -0.474 60.617 61.300 -0.348 0.000 1.149 243 I CB 2.015 39.771 38.000 -0.406 0.000 1.315 243 I HN 0.570 nan 8.210 nan 0.000 0.446 244 M N 4.846 124.237 119.600 -0.350 0.000 2.326 244 M HA 0.283 4.764 4.480 0.002 0.000 0.306 244 M C -0.804 175.391 176.300 -0.175 0.000 1.054 244 M CA -0.634 54.544 55.300 -0.204 0.000 0.922 244 M CB 2.301 34.775 32.600 -0.209 0.000 1.632 244 M HN 0.435 nan 8.290 nan 0.000 0.436 245 D N 2.026 122.387 120.400 -0.064 0.000 2.336 245 D HA 0.050 4.691 4.640 0.002 0.000 0.249 245 D C 0.443 176.794 176.300 0.086 0.000 1.213 245 D CA 0.340 54.356 54.000 0.026 0.000 0.870 245 D CB 0.759 41.622 40.800 0.105 0.000 1.076 245 D HN 0.619 nan 8.370 nan 0.000 0.483 246 N N 3.045 121.798 118.700 0.088 0.000 2.520 246 N HA -0.102 4.639 4.740 0.002 0.000 0.185 246 N C 1.167 176.766 175.510 0.149 0.000 1.068 246 N CA 0.909 54.032 53.050 0.122 0.000 0.911 246 N CB 0.255 38.812 38.487 0.116 0.000 0.961 246 N HN 0.298 nan 8.380 nan 0.000 0.446 247 R N -1.323 119.280 120.500 0.171 0.000 2.223 247 R HA 0.238 4.579 4.340 0.002 0.000 0.198 247 R C 1.581 177.976 176.300 0.158 0.000 0.984 247 R CA 0.389 56.569 56.100 0.134 0.000 1.018 247 R CB 0.201 30.564 30.300 0.107 0.000 0.945 247 R HN -0.026 nan 8.270 nan 0.000 0.479 248 R N 0.167 120.764 120.500 0.161 0.000 2.279 248 R HA 0.157 4.498 4.340 0.002 0.000 0.195 248 R C -0.188 175.962 176.300 -0.250 0.000 0.905 248 R CA 0.428 56.551 56.100 0.038 0.000 1.044 248 R CB 0.684 31.128 30.300 0.240 0.000 1.056 248 R HN 0.079 nan 8.270 nan 0.000 0.535 249 V N -0.911 119.001 119.914 -0.003 0.000 3.130 249 V HA 0.633 4.754 4.120 0.002 0.000 0.310 249 V C -0.170 176.044 176.094 0.201 0.000 1.158 249 V CA -1.398 60.906 62.300 0.007 0.000 1.029 249 V CB 2.258 34.166 31.823 0.142 0.000 1.057 249 V HN 0.079 nan 8.190 nan 0.000 0.436 250 I N 0.490 121.182 120.570 0.204 0.000 2.797 250 I HA 0.835 5.006 4.170 0.002 0.000 0.307 250 I C -0.414 175.793 176.117 0.149 0.000 1.033 250 I CA -0.533 60.827 61.300 0.101 0.000 1.071 250 I CB 2.259 40.243 38.000 -0.027 0.000 1.255 250 I HN 1.105 nan 8.210 nan 0.000 0.445 251 H N 1.302 120.324 119.070 -0.080 0.000 2.960 251 H HA 0.667 5.224 4.556 0.002 0.000 0.338 251 H C -1.848 173.383 175.328 -0.161 0.000 1.261 251 H CA -0.792 55.209 56.048 -0.078 0.000 1.136 251 H CB 2.299 31.966 29.762 -0.158 0.000 1.875 251 H HN 0.871 nan 8.280 nan 0.000 0.550 252 E N 1.134 121.316 120.200 -0.030 0.000 2.390 252 E HA 0.357 4.709 4.350 0.002 0.000 0.277 252 E C -1.347 175.256 176.600 0.006 0.000 0.939 252 E CA -0.923 55.412 56.400 -0.110 0.000 0.769 252 E CB 3.301 32.715 29.700 -0.476 0.000 1.251 252 E HN 0.675 nan 8.360 nan 0.000 0.450 253 R N 2.767 123.309 120.500 0.069 0.000 2.393 253 R HA 0.282 4.623 4.340 0.002 0.000 0.310 253 R C -0.633 175.679 176.300 0.019 0.000 0.968 253 R CA -0.402 55.747 56.100 0.081 0.000 0.867 253 R CB 1.221 31.632 30.300 0.185 0.000 1.124 253 R HN 0.529 nan 8.270 nan 0.000 0.450 254 E N 2.479 122.680 120.200 0.001 0.000 2.319 254 E HA 0.035 4.386 4.350 0.002 0.000 0.268 254 E C -0.489 176.191 176.600 0.133 0.000 1.050 254 E CA -0.635 55.770 56.400 0.009 0.000 0.878 254 E CB 1.170 30.840 29.700 -0.048 0.000 1.066 254 E HN 0.627 nan 8.360 nan 0.000 0.406 255 E N 1.021 121.282 120.200 0.102 0.000 2.436 255 E HA -0.048 4.303 4.350 0.002 0.000 0.262 255 E C -0.393 176.350 176.600 0.239 0.000 1.063 255 E CA 0.246 56.714 56.400 0.114 0.000 0.944 255 E CB -0.070 29.649 29.700 0.031 0.000 0.950 255 E HN 0.545 nan 8.360 nan 0.000 0.444 256 F N -0.331 119.632 119.950 0.021 0.000 2.605 256 F HA 0.374 4.902 4.527 0.002 0.000 0.391 256 F C -0.276 175.536 175.800 0.019 0.000 1.429 256 F CA -0.909 57.107 58.000 0.027 0.000 1.138 256 F CB -0.231 38.788 39.000 0.032 0.000 1.198 256 F HN 0.475 nan 8.300 nan 0.000 0.516 257 N N 2.379 121.017 118.700 -0.104 0.000 3.193 257 N HA -0.047 4.694 4.740 0.002 0.000 0.312 257 N C -1.089 174.400 175.510 -0.036 0.000 1.261 257 N CA 0.125 53.098 53.050 -0.129 0.000 1.208 257 N CB 0.002 38.417 38.487 -0.120 0.000 1.471 257 N HN 0.413 nan 8.380 nan 0.000 0.548 258 D N 0.578 120.983 120.400 0.008 0.000 2.620 258 D HA 0.104 4.745 4.640 0.002 0.000 0.252 258 D C 0.147 176.471 176.300 0.040 0.000 1.207 258 D CA -0.503 53.517 54.000 0.032 0.000 0.884 258 D CB 1.390 42.227 40.800 0.063 0.000 1.262 258 D HN 0.155 nan 8.370 nan 0.000 0.552 259 D N 2.030 122.441 120.400 0.018 0.000 2.311 259 D HA -0.134 4.507 4.640 0.002 0.000 0.212 259 D C 0.906 177.228 176.300 0.036 0.000 0.972 259 D CA 0.755 54.767 54.000 0.020 0.000 0.887 259 D CB 0.371 41.174 40.800 0.006 0.000 0.915 259 D HN 0.486 nan 8.370 nan 0.000 0.497 260 D N 0.202 120.626 120.400 0.040 0.000 2.269 260 D HA -0.001 4.640 4.640 0.002 0.000 0.208 260 D C 0.931 177.263 176.300 0.053 0.000 0.963 260 D CA 0.151 54.174 54.000 0.039 0.000 0.864 260 D CB 0.369 41.189 40.800 0.033 0.000 0.936 260 D HN 0.294 nan 8.370 nan 0.000 0.505 261 I N 1.528 122.149 120.570 0.086 0.000 2.533 261 I HA -0.025 4.146 4.170 0.002 0.000 0.284 261 I C 0.015 176.192 176.117 0.100 0.000 1.109 261 I CA -0.137 61.229 61.300 0.110 0.000 1.412 261 I CB 1.139 39.263 38.000 0.207 0.000 1.396 261 I HN -0.352 nan 8.210 nan 0.000 0.543 262 V N 7.996 127.933 119.914 0.038 0.000 2.370 262 V HA 0.447 4.568 4.120 0.002 0.000 0.283 262 V C 0.158 176.209 176.094 -0.071 0.000 1.023 262 V CA -0.581 61.722 62.300 0.005 0.000 0.857 262 V CB 1.432 33.247 31.823 -0.013 0.000 0.985 262 V HN 0.687 nan 8.190 nan 0.000 0.443 263 R N 4.927 125.358 120.500 -0.114 0.000 2.625 263 R HA 0.464 4.805 4.340 0.002 0.000 0.286 263 R C -0.946 175.173 176.300 -0.302 0.000 1.406 263 R CA -0.585 55.327 56.100 -0.314 0.000 1.052 263 R CB 0.907 30.817 30.300 -0.650 0.000 1.203 263 R HN 0.715 nan 8.270 nan 0.000 0.502 264 R N 4.986 125.291 120.500 -0.325 0.000 2.337 264 R HA 0.457 4.798 4.340 0.002 0.000 0.319 264 R C -0.638 175.349 176.300 -0.521 0.000 0.954 264 R CA -0.570 55.342 56.100 -0.314 0.000 0.840 264 R CB 1.611 31.773 30.300 -0.231 0.000 1.164 264 R HN 0.322 nan 8.270 nan 0.000 0.472 265 L N 3.093 124.028 121.223 -0.481 0.000 2.333 265 L HA 0.563 4.904 4.340 0.002 0.000 0.269 265 L C -0.613 176.081 176.870 -0.293 0.000 1.010 265 L CA -1.094 53.396 54.840 -0.584 0.000 0.818 265 L CB 1.515 43.194 42.059 -0.632 0.000 1.306 265 L HN 0.511 nan 8.230 nan 0.000 0.430 266 Y N 1.181 121.320 120.300 -0.268 0.000 2.377 266 Y HA 0.518 5.069 4.550 0.002 0.000 0.339 266 Y C 0.000 175.876 175.900 -0.040 0.000 1.011 266 Y CA -1.000 57.007 58.100 -0.155 0.000 1.093 266 Y CB 2.260 40.552 38.460 -0.279 0.000 1.201 266 Y HN 0.406 nan 8.280 nan 0.000 0.455 267 R N 1.832 122.517 120.500 0.308 0.000 2.534 267 R HA 0.606 4.947 4.340 0.002 0.000 0.301 267 R C -0.925 175.461 176.300 0.145 0.000 0.961 267 R CA -0.491 55.764 56.100 0.259 0.000 0.871 267 R CB 1.684 32.076 30.300 0.152 0.000 1.170 267 R HN 0.952 nan 8.270 nan 0.000 0.446 268 G N 2.211 110.944 108.800 -0.111 0.000 2.481 268 G HA2 0.478 4.439 3.960 0.002 0.000 0.315 268 G HA3 0.478 4.439 3.960 0.002 0.000 0.315 268 G C -1.313 173.362 174.900 -0.375 0.000 1.231 268 G CA -0.378 44.129 45.100 -0.987 0.000 0.968 268 G HN 0.494 nan 8.290 nan 0.000 0.482 269 Q N 0.093 119.749 119.800 -0.240 0.000 2.274 269 Q HA 0.503 4.844 4.340 0.002 0.000 0.268 269 Q C -0.757 175.340 176.000 0.161 0.000 1.015 269 Q CA -0.728 55.117 55.803 0.070 0.000 0.775 269 Q CB 2.568 31.358 28.738 0.087 0.000 1.256 269 Q HN 0.746 nan 8.270 nan 0.000 0.442 270 T N -1.246 113.457 114.554 0.249 0.000 2.930 270 T HA 0.965 5.316 4.350 0.002 0.000 0.290 270 T C -0.605 174.214 174.700 0.198 0.000 1.052 270 T CA -0.844 61.404 62.100 0.246 0.000 1.017 270 T CB 2.104 71.171 68.868 0.331 0.000 1.137 270 T HN 0.607 nan 8.240 nan 0.000 0.511 271 A N 0.959 123.880 122.820 0.169 0.000 2.606 271 A HA 0.750 5.071 4.320 0.002 0.000 0.293 271 A C -1.567 176.092 177.584 0.124 0.000 1.082 271 A CA -0.811 51.312 52.037 0.143 0.000 0.685 271 A CB 1.602 20.675 19.000 0.122 0.000 1.284 271 A HN 0.777 nan 8.150 nan 0.000 0.408 272 D N 0.000 120.469 120.400 0.114 0.000 6.856 272 D HA 0.000 4.641 4.640 0.002 0.000 0.175 272 D CA 0.000 54.055 54.000 0.092 0.000 0.868 272 D CB 0.000 40.853 40.800 0.089 0.000 0.688 272 D HN 0.000 nan 8.370 nan 0.000 0.683