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 2ilt_1_A DATA FIRST_RESID 11 DATA SEQUENCE QHQHQHQHQH QQPNEEFRPE MLQGKKVIVT GASKGIGREM AYHLAKMGAH DATA SEQUENCE VVVTARSKET LQKVVSHCLE LGAASAHYIA GTMEDMTFAE QFVAQAGKLM DATA SEQUENCE GGLDMLILNH ITNTSLNLFH DDIHHVRKSM EVNFLSYVVL TVAALPMLKQ DATA SEQUENCE SNGSIVVVSS LAGKVAYPMV AAYSASKFAL DGFFSSIRKE YSVSRVNVSI DATA SEQUENCE TLCVLGLIDT ETAMKAVSGI VHMQAAPKEE CALEIIKGGA LRQEEVYYDS DATA SEQUENCE SLWTTLLIRN PSRKILEFLY STSYN 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.992 176.000 -0.013 0.000 1.003 11 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 11 Q CB 0.000 28.806 28.738 0.114 0.000 1.108 12 H N 1.713 120.757 119.070 -0.044 0.000 2.745 12 H HA 0.531 5.087 4.556 0.000 0.000 0.373 12 H C -0.810 174.465 175.328 -0.090 0.000 1.226 12 H CA 0.240 56.239 56.048 -0.081 0.000 1.435 12 H CB 0.720 30.408 29.762 -0.123 0.000 1.461 12 H HN 0.419 nan 8.280 nan 0.000 0.616 13 Q N -0.269 119.454 119.800 -0.128 0.000 2.333 13 Q HA 0.331 4.671 4.340 0.000 0.000 0.266 13 Q C -0.687 175.192 176.000 -0.201 0.000 1.053 13 Q CA -0.762 54.955 55.803 -0.143 0.000 0.890 13 Q CB 1.579 30.283 28.738 -0.057 0.000 1.337 13 Q HN 0.653 nan 8.270 nan 0.000 0.474 14 H N 2.015 121.102 119.070 0.029 0.000 2.725 14 H HA 0.161 4.717 4.556 0.000 0.000 0.283 14 H C -0.127 175.231 175.328 0.050 0.000 1.110 14 H CA -0.202 55.886 56.048 0.067 0.000 1.289 14 H CB 1.228 31.031 29.762 0.067 0.000 1.400 14 H HN 0.571 nan 8.280 nan 0.000 0.493 15 Q N 0.805 120.677 119.800 0.121 0.000 2.369 15 Q HA -0.117 4.223 4.340 0.000 0.000 0.206 15 Q C 1.279 177.352 176.000 0.123 0.000 0.963 15 Q CA 0.819 56.675 55.803 0.088 0.000 0.894 15 Q CB 0.234 29.008 28.738 0.060 0.000 0.965 15 Q HN 0.647 nan 8.270 nan 0.000 0.475 16 H N 0.560 119.675 119.070 0.074 0.000 2.544 16 H HA 0.127 4.684 4.556 0.000 0.000 0.269 16 H C 0.167 175.535 175.328 0.068 0.000 0.970 16 H CA 0.247 56.334 56.048 0.064 0.000 1.219 16 H CB 0.464 30.267 29.762 0.069 0.000 1.421 16 H HN 0.095 nan 8.280 nan 0.000 0.555 17 Q N 1.938 121.769 119.800 0.053 0.000 2.304 17 Q HA 0.043 4.383 4.340 0.000 0.000 0.260 17 Q C 0.032 175.973 176.000 -0.098 0.000 0.965 17 Q CA -0.387 55.411 55.803 -0.010 0.000 0.898 17 Q CB 0.708 29.449 28.738 0.004 0.000 1.196 17 Q HN 0.602 nan 8.270 nan 0.000 0.402 18 H N 1.648 120.626 119.070 -0.153 0.000 2.757 18 H HA 0.211 4.767 4.556 0.000 0.000 0.370 18 H C -0.728 174.476 175.328 -0.206 0.000 1.172 18 H CA 0.053 55.982 56.048 -0.198 0.000 1.426 18 H CB 0.910 30.531 29.762 -0.235 0.000 1.438 18 H HN 0.569 nan 8.280 nan 0.000 0.612 19 Q N 0.763 120.393 119.800 -0.283 0.000 2.456 19 Q HA 0.316 4.656 4.340 0.000 0.000 0.283 19 Q C -0.684 175.142 176.000 -0.289 0.000 1.084 19 Q CA -0.956 54.667 55.803 -0.300 0.000 0.801 19 Q CB 2.530 31.181 28.738 -0.145 0.000 1.434 19 Q HN 0.680 nan 8.270 nan 0.000 0.419 20 H N 0.577 119.673 119.070 0.043 0.000 2.525 20 H HA 0.312 4.868 4.556 0.000 0.000 0.340 20 H C -0.634 174.709 175.328 0.025 0.000 1.168 20 H CA -0.464 55.617 56.048 0.055 0.000 1.247 20 H CB 1.313 31.113 29.762 0.064 0.000 1.568 20 H HN 0.471 nan 8.280 nan 0.000 0.536 21 Q N 1.235 121.126 119.800 0.152 0.000 2.230 21 Q HA 0.337 4.677 4.340 0.000 0.000 0.248 21 Q C -0.627 175.418 176.000 0.076 0.000 0.915 21 Q CA -0.456 55.397 55.803 0.084 0.000 0.900 21 Q CB 1.459 30.233 28.738 0.059 0.000 1.229 21 Q HN 0.497 nan 8.270 nan 0.000 0.439 22 Q N 0.230 120.059 119.800 0.048 0.000 2.565 22 Q HA 0.380 4.720 4.340 0.000 0.000 0.294 22 Q C -2.311 173.703 176.000 0.024 0.000 1.005 22 Q CA -1.245 54.579 55.803 0.035 0.000 0.771 22 Q CB 1.059 29.817 28.738 0.034 0.000 1.486 22 Q HN 0.415 nan 8.270 nan 0.000 0.422 23 P HA 0.485 nan 4.420 nan 0.000 0.221 23 P C -1.001 176.307 177.300 0.014 0.000 1.854 23 P CA -0.092 63.017 63.100 0.015 0.000 0.985 23 P CB 0.325 32.033 31.700 0.013 0.000 1.711 24 N N -0.036 118.673 118.700 0.015 0.000 3.194 24 N HA -0.035 4.705 4.740 0.000 0.000 0.374 24 N C -1.216 174.303 175.510 0.015 0.000 1.028 24 N CA -0.380 52.678 53.050 0.014 0.000 0.923 24 N CB 0.203 38.698 38.487 0.012 0.000 2.803 24 N HN 0.237 nan 8.380 nan 0.000 0.656 25 E N 1.450 121.660 120.200 0.016 0.000 2.191 25 E HA 0.704 5.054 4.350 0.000 0.000 0.274 25 E C -0.960 175.656 176.600 0.027 0.000 0.948 25 E CA -0.441 55.969 56.400 0.017 0.000 0.802 25 E CB 2.602 32.311 29.700 0.015 0.000 1.137 25 E HN 0.319 nan 8.360 nan 0.000 0.397 26 E N 0.846 121.066 120.200 0.033 0.000 2.440 26 E HA 0.414 4.764 4.350 0.000 0.000 0.263 26 E C -1.578 175.078 176.600 0.093 0.000 0.938 26 E CA -1.103 55.334 56.400 0.063 0.000 0.831 26 E CB 1.669 31.407 29.700 0.064 0.000 1.456 26 E HN 0.451 nan 8.360 nan 0.000 0.427 27 F N 1.010 120.955 119.950 -0.008 0.000 2.394 27 F HA 0.499 5.026 4.527 0.000 0.000 0.340 27 F C -0.515 175.278 175.800 -0.012 0.000 1.105 27 F CA -0.192 57.799 58.000 -0.014 0.000 1.124 27 F CB 0.667 39.653 39.000 -0.024 0.000 1.145 27 F HN 0.194 nan 8.300 nan 0.000 0.505 28 R N 5.908 125.822 120.500 -0.977 0.000 2.621 28 R HA 0.289 4.629 4.340 0.000 0.000 0.284 28 R C -2.206 173.418 176.300 -1.128 0.000 0.998 28 R CA -1.733 53.926 56.100 -0.735 0.000 0.895 28 R CB 1.659 31.750 30.300 -0.347 0.000 1.195 28 R HN 0.342 nan 8.270 nan 0.000 0.450 29 P HA -0.257 nan 4.420 nan 0.000 0.217 29 P C 0.689 177.877 177.300 -0.186 0.000 1.148 29 P CA 1.275 64.250 63.100 -0.208 0.000 0.828 29 P CB 0.198 31.905 31.700 0.013 0.000 0.783 30 E N -0.330 119.750 120.200 -0.200 0.000 2.267 30 E HA -0.191 4.159 4.350 0.000 0.000 0.197 30 E C 1.615 178.137 176.600 -0.131 0.000 0.998 30 E CA 1.024 57.345 56.400 -0.132 0.000 0.830 30 E CB -0.997 28.632 29.700 -0.119 0.000 0.751 30 E HN 0.248 nan 8.360 nan 0.000 0.491 31 M N 0.170 119.639 119.600 -0.218 0.000 2.460 31 M HA -0.047 4.433 4.480 0.000 0.000 0.263 31 M C 1.252 177.524 176.300 -0.047 0.000 1.071 31 M CA 0.772 55.981 55.300 -0.151 0.000 1.096 31 M CB 0.179 32.641 32.600 -0.230 0.000 1.408 31 M HN 0.182 nan 8.290 nan 0.000 0.463 32 L N -0.945 120.265 121.223 -0.022 0.000 2.731 32 L HA 0.212 4.552 4.340 0.000 0.000 0.240 32 L C 0.807 177.698 176.870 0.035 0.000 1.120 32 L CA 0.452 55.318 54.840 0.044 0.000 0.913 32 L CB -0.424 41.698 42.059 0.105 0.000 1.213 32 L HN 0.278 nan 8.230 nan 0.000 0.515 33 Q N 0.465 120.268 119.800 0.005 0.000 2.244 33 Q HA 0.263 4.603 4.340 0.000 0.000 0.278 33 Q C 1.156 177.173 176.000 0.028 0.000 1.093 33 Q CA 0.979 56.784 55.803 0.003 0.000 0.916 33 Q CB 0.285 29.012 28.738 -0.018 0.000 1.159 33 Q HN 0.488 nan 8.270 nan 0.000 0.384 34 G N 3.160 111.989 108.800 0.048 0.000 2.179 34 G HA2 -0.219 3.741 3.960 0.000 0.000 0.260 34 G HA3 -0.219 3.741 3.960 0.000 0.000 0.260 34 G C -0.138 174.896 174.900 0.224 0.000 0.977 34 G CA -0.078 45.111 45.100 0.149 0.000 0.641 34 G HN 0.472 nan 8.290 nan 0.000 0.533 35 K N 0.525 121.014 120.400 0.148 0.000 2.202 35 K HA 0.469 4.789 4.320 0.000 0.000 0.264 35 K C 0.424 177.122 176.600 0.164 0.000 1.010 35 K CA -0.118 56.240 56.287 0.119 0.000 0.940 35 K CB 0.827 33.372 32.500 0.075 0.000 0.983 35 K HN 0.342 nan 8.250 nan 0.000 0.475 36 K N 1.317 121.772 120.400 0.092 0.000 2.367 36 K HA 0.372 4.692 4.320 0.000 0.000 0.263 36 K C -0.873 175.761 176.600 0.058 0.000 1.000 36 K CA -0.543 55.788 56.287 0.074 0.000 0.891 36 K CB 1.330 33.814 32.500 -0.027 0.000 1.117 36 K HN 0.140 nan 8.250 nan 0.000 0.443 37 V N 4.806 124.771 119.914 0.085 0.000 2.588 37 V HA 0.423 4.543 4.120 0.000 0.000 0.304 37 V C -0.312 175.833 176.094 0.084 0.000 1.042 37 V CA -0.896 61.448 62.300 0.073 0.000 0.877 37 V CB 1.756 33.629 31.823 0.083 0.000 0.996 37 V HN 0.651 nan 8.190 nan 0.000 0.425 38 I N 4.365 124.981 120.570 0.077 0.000 2.353 38 I HA 0.488 4.658 4.170 0.000 0.000 0.293 38 I C -0.587 175.610 176.117 0.133 0.000 0.992 38 I CA -0.513 60.870 61.300 0.137 0.000 1.268 38 I CB 1.838 39.925 38.000 0.144 0.000 1.387 38 I HN 0.329 nan 8.210 nan 0.000 0.478 39 V N 4.781 124.788 119.914 0.156 0.000 2.444 39 V HA 0.415 4.535 4.120 0.000 0.000 0.294 39 V C 0.226 176.383 176.094 0.105 0.000 1.022 39 V CA -0.656 61.703 62.300 0.099 0.000 0.850 39 V CB 1.643 33.506 31.823 0.067 0.000 0.992 39 V HN 0.830 nan 8.190 nan 0.000 0.426 40 T N 0.546 115.147 114.554 0.077 0.000 2.934 40 T HA 0.620 4.970 4.350 0.000 0.000 0.283 40 T C 0.923 175.680 174.700 0.094 0.000 1.005 40 T CA 0.210 62.351 62.100 0.069 0.000 1.041 40 T CB 1.508 70.489 68.868 0.187 0.000 1.042 40 T HN 2.016 nan 8.240 nan 0.000 0.505 41 G N 0.405 109.256 108.800 0.085 0.000 2.323 41 G HA2 -0.012 3.948 3.960 0.000 0.000 0.292 41 G HA3 -0.012 3.948 3.960 0.000 0.000 0.292 41 G C 0.611 175.529 174.900 0.029 0.000 1.040 41 G CA 0.073 45.226 45.100 0.089 0.000 0.942 41 G HN 1.550 nan 8.290 nan 0.000 0.506 42 A N -0.293 122.529 122.820 0.003 0.000 2.387 42 A HA 0.580 4.900 4.320 0.000 0.000 0.234 42 A C 2.189 179.736 177.584 -0.061 0.000 1.253 42 A CA 1.384 53.404 52.037 -0.028 0.000 0.894 42 A CB -0.127 18.871 19.000 -0.003 0.000 0.963 42 A HN 1.544 nan 8.150 nan 0.000 0.508 43 S N 0.342 116.014 115.700 -0.046 0.000 2.461 43 S HA 0.075 4.545 4.470 0.000 0.000 0.228 43 S C 0.716 175.276 174.600 -0.068 0.000 1.005 43 S CA 0.637 58.802 58.200 -0.058 0.000 0.942 43 S CB -0.309 62.862 63.200 -0.048 0.000 0.776 43 S HN 0.727 nan 8.310 nan 0.000 0.514 44 K N -1.510 118.852 120.400 -0.063 0.000 2.571 44 K HA 0.618 4.938 4.320 0.000 0.000 0.289 44 K C 0.541 177.109 176.600 -0.054 0.000 1.028 44 K CA -0.704 55.547 56.287 -0.060 0.000 0.895 44 K CB 0.424 32.904 32.500 -0.034 0.000 1.534 44 K HN 0.323 nan 8.250 nan 0.000 0.421 45 G N 1.096 109.868 108.800 -0.045 0.000 2.574 45 G HA2 -0.341 3.619 3.960 0.000 0.000 0.286 45 G HA3 -0.341 3.619 3.960 0.000 0.000 0.286 45 G C 0.761 175.638 174.900 -0.039 0.000 1.212 45 G CA 0.432 45.516 45.100 -0.027 0.000 0.979 45 G HN 0.670 nan 8.290 nan 0.000 0.557 46 I N 1.868 122.429 120.570 -0.015 0.000 2.226 46 I HA -0.047 4.123 4.170 0.000 0.000 0.245 46 I C 3.101 179.199 176.117 -0.031 0.000 1.100 46 I CA 1.849 63.141 61.300 -0.013 0.000 1.374 46 I CB -0.754 37.250 38.000 0.006 0.000 1.057 46 I HN 0.661 nan 8.210 nan 0.000 0.413 47 G N 0.749 109.532 108.800 -0.029 0.000 2.446 47 G HA2 -0.316 3.644 3.960 0.000 0.000 0.217 47 G HA3 -0.316 3.644 3.960 0.000 0.000 0.217 47 G C 1.756 176.596 174.900 -0.101 0.000 1.168 47 G CA 0.991 46.069 45.100 -0.037 0.000 0.771 47 G HN 0.299 nan 8.290 nan 0.000 0.551 48 R N 0.200 120.599 120.500 -0.168 0.000 2.073 48 R HA -0.083 4.257 4.340 0.000 0.000 0.234 48 R C 2.483 178.463 176.300 -0.534 0.000 1.134 48 R CA 1.602 57.479 56.100 -0.372 0.000 0.952 48 R CB -0.205 29.875 30.300 -0.365 0.000 0.850 48 R HN 0.233 nan 8.270 nan 0.000 0.433 49 E N 0.570 120.594 120.200 -0.293 0.000 2.085 49 E HA -0.245 4.105 4.350 0.000 0.000 0.194 49 E C 2.031 178.586 176.600 -0.074 0.000 0.994 49 E CA 1.646 57.938 56.400 -0.180 0.000 0.801 49 E CB -0.272 29.404 29.700 -0.041 0.000 0.743 49 E HN 0.504 nan 8.360 nan 0.000 0.453 50 M N 0.183 119.779 119.600 -0.007 0.000 2.117 50 M HA -0.135 4.345 4.480 0.000 0.000 0.262 50 M C 2.417 178.753 176.300 0.061 0.000 1.065 50 M CA 1.471 56.816 55.300 0.074 0.000 1.114 50 M CB -0.361 32.257 32.600 0.030 0.000 1.361 50 M HN 0.076 nan 8.290 nan 0.000 0.408 51 A N 0.114 122.920 122.820 -0.023 0.000 1.892 51 A HA -0.207 4.113 4.320 0.000 0.000 0.218 51 A C 1.856 179.529 177.584 0.148 0.000 1.188 51 A CA 1.675 53.726 52.037 0.023 0.000 0.631 51 A CB -1.089 17.877 19.000 -0.056 0.000 0.822 51 A HN 0.434 nan 8.150 nan 0.000 0.447 52 Y N -0.070 120.226 120.300 -0.007 0.000 2.097 52 Y HA -0.207 4.343 4.550 0.000 0.000 0.282 52 Y C 2.679 178.537 175.900 -0.069 0.000 1.152 52 Y CA 1.064 59.130 58.100 -0.057 0.000 1.136 52 Y CB -1.402 37.005 38.460 -0.087 0.000 0.975 52 Y HN 0.470 nan 8.280 nan 0.000 0.498 53 H N -0.194 118.983 119.070 0.177 0.000 2.353 53 H HA -0.153 4.403 4.556 0.000 0.000 0.298 53 H C 2.416 177.795 175.328 0.085 0.000 1.103 53 H CA 1.776 57.882 56.048 0.097 0.000 1.293 53 H CB -0.629 29.161 29.762 0.046 0.000 1.372 53 H HN 0.307 nan 8.280 nan 0.000 0.501 54 L N -0.022 121.322 121.223 0.203 0.000 2.093 54 L HA -0.112 4.228 4.340 0.000 0.000 0.208 54 L C 2.935 179.863 176.870 0.096 0.000 1.085 54 L CA 0.834 55.757 54.840 0.139 0.000 0.755 54 L CB -0.493 41.636 42.059 0.116 0.000 0.904 54 L HN 0.192 nan 8.230 nan 0.000 0.435 55 A N 0.233 123.108 122.820 0.092 0.000 1.865 55 A HA -0.251 4.069 4.320 0.000 0.000 0.217 55 A C 2.348 179.936 177.584 0.006 0.000 1.191 55 A CA 1.830 53.888 52.037 0.034 0.000 0.623 55 A CB -0.485 18.533 19.000 0.029 0.000 0.826 55 A HN 0.275 nan 8.150 nan 0.000 0.444 56 K N -1.097 119.317 120.400 0.024 0.000 2.160 56 K HA -0.117 4.203 4.320 0.000 0.000 0.206 56 K C 1.672 178.297 176.600 0.040 0.000 1.047 56 K CA 1.753 58.053 56.287 0.022 0.000 0.930 56 K CB -0.268 32.268 32.500 0.060 0.000 0.720 56 K HN 0.574 nan 8.250 nan 0.000 0.450 57 M N -0.692 118.948 119.600 0.066 0.000 2.561 57 M HA 0.081 4.561 4.480 0.000 0.000 0.238 57 M C 0.644 176.954 176.300 0.018 0.000 1.131 57 M CA 0.449 55.784 55.300 0.059 0.000 1.046 57 M CB 0.756 33.419 32.600 0.105 0.000 1.532 57 M HN 0.273 nan 8.290 nan 0.000 0.497 58 G N 1.574 110.370 108.800 -0.007 0.000 2.225 58 G HA2 -0.153 3.808 3.960 0.000 0.000 0.264 58 G HA3 -0.153 3.808 3.960 0.000 0.000 0.264 58 G C 0.003 174.861 174.900 -0.071 0.000 1.060 58 G CA 0.080 45.149 45.100 -0.052 0.000 0.833 58 G HN 0.674 nan 8.290 nan 0.000 0.498 59 A N 0.236 123.036 122.820 -0.033 0.000 2.286 59 A HA 0.719 5.039 4.320 0.000 0.000 0.286 59 A C 0.453 177.990 177.584 -0.078 0.000 1.097 59 A CA -0.566 51.470 52.037 -0.002 0.000 0.821 59 A CB 0.442 19.482 19.000 0.066 0.000 1.076 59 A HN 0.521 nan 8.150 nan 0.000 0.490 60 H N 0.433 119.525 119.070 0.037 0.000 2.620 60 H HA 0.383 4.939 4.556 0.000 0.000 0.313 60 H C -0.187 175.176 175.328 0.060 0.000 1.075 60 H CA 0.078 56.154 56.048 0.046 0.000 1.397 60 H CB 0.932 30.723 29.762 0.048 0.000 1.446 60 H HN 0.537 nan 8.280 nan 0.000 0.493 61 V N 1.308 121.319 119.914 0.162 0.000 2.555 61 V HA 0.517 4.637 4.120 0.000 0.000 0.302 61 V C -0.250 175.950 176.094 0.177 0.000 1.038 61 V CA -0.829 61.559 62.300 0.147 0.000 0.887 61 V CB 1.773 33.668 31.823 0.120 0.000 0.991 61 V HN 0.387 nan 8.190 nan 0.000 0.434 62 V N 5.730 125.751 119.914 0.179 0.000 2.378 62 V HA 0.588 4.708 4.120 0.000 0.000 0.288 62 V C 0.139 176.404 176.094 0.286 0.000 1.016 62 V CA -0.289 62.148 62.300 0.228 0.000 0.840 62 V CB 1.605 33.517 31.823 0.149 0.000 0.994 62 V HN 1.066 nan 8.190 nan 0.000 0.431 63 V N 2.170 122.260 119.914 0.294 0.000 2.630 63 V HA 0.943 5.063 4.120 0.000 0.000 0.305 63 V C -0.171 176.080 176.094 0.262 0.000 1.046 63 V CA -0.203 62.242 62.300 0.242 0.000 0.934 63 V CB 1.746 33.667 31.823 0.163 0.000 1.003 63 V HN 0.820 nan 8.190 nan 0.000 0.451 64 T N 1.544 116.159 114.554 0.102 0.000 2.864 64 T HA 0.916 5.266 4.350 0.000 0.000 0.299 64 T C -0.597 174.067 174.700 -0.060 0.000 1.166 64 T CA 0.355 62.437 62.100 -0.031 0.000 1.007 64 T CB 1.671 70.219 68.868 -0.534 0.000 1.219 64 T HN 2.401 nan 8.240 nan 0.000 0.506 65 A N 1.897 124.679 122.820 -0.064 0.000 2.395 65 A HA 0.495 4.815 4.320 0.000 0.000 0.296 65 A C 0.344 177.868 177.584 -0.100 0.000 0.983 65 A CA -0.409 51.579 52.037 -0.081 0.000 0.581 65 A CB 0.084 19.057 19.000 -0.045 0.000 1.426 65 A HN 0.782 nan 8.150 nan 0.000 0.503 66 R N 0.204 120.641 120.500 -0.105 0.000 2.075 66 R HA 0.080 4.420 4.340 0.000 0.000 0.226 66 R C 0.980 177.232 176.300 -0.080 0.000 1.114 66 R CA 1.324 57.352 56.100 -0.119 0.000 0.972 66 R CB -0.099 30.141 30.300 -0.101 0.000 0.869 66 R HN 0.574 nan 8.270 nan 0.000 0.437 67 S N 1.440 117.102 115.700 -0.064 0.000 2.423 67 S HA 0.052 4.522 4.470 0.000 0.000 0.302 67 S C 0.967 175.515 174.600 -0.086 0.000 1.143 67 S CA -0.524 57.639 58.200 -0.062 0.000 1.080 67 S CB 0.667 63.833 63.200 -0.057 0.000 1.081 67 S HN 0.232 nan 8.310 nan 0.000 0.522 68 K N 4.522 124.879 120.400 -0.072 0.000 2.148 68 K HA -0.069 4.251 4.320 0.000 0.000 0.204 68 K C 1.677 178.120 176.600 -0.263 0.000 1.050 68 K CA 1.801 58.008 56.287 -0.133 0.000 0.942 68 K CB -0.270 32.265 32.500 0.058 0.000 0.724 68 K HN 0.664 nan 8.250 nan 0.000 0.446 69 E N 0.863 120.979 120.200 -0.140 0.000 2.072 69 E HA -0.188 4.162 4.350 0.000 0.000 0.191 69 E C 1.563 178.081 176.600 -0.138 0.000 0.985 69 E CA 1.924 58.252 56.400 -0.121 0.000 0.801 69 E CB -0.205 29.459 29.700 -0.061 0.000 0.750 69 E HN 0.596 nan 8.360 nan 0.000 0.452 70 T N -0.787 113.693 114.554 -0.122 0.000 2.904 70 T HA -0.051 4.299 4.350 0.000 0.000 0.267 70 T C 2.031 176.652 174.700 -0.131 0.000 1.059 70 T CA 0.795 62.836 62.100 -0.098 0.000 1.137 70 T CB -0.343 68.483 68.868 -0.069 0.000 0.879 70 T HN 0.134 nan 8.240 nan 0.000 0.467 71 L N 0.695 121.786 121.223 -0.220 0.000 2.093 71 L HA -0.092 4.249 4.340 0.000 0.000 0.208 71 L C 3.181 179.827 176.870 -0.372 0.000 1.085 71 L CA 1.362 56.039 54.840 -0.272 0.000 0.755 71 L CB -0.633 41.235 42.059 -0.319 0.000 0.904 71 L HN 0.323 nan 8.230 nan 0.000 0.435 72 Q N 0.029 119.497 119.800 -0.553 0.000 2.112 72 Q HA -0.261 4.079 4.340 0.000 0.000 0.206 72 Q C 2.212 178.169 176.000 -0.072 0.000 0.987 72 Q CA 1.648 57.265 55.803 -0.309 0.000 0.858 72 Q CB -0.125 28.485 28.738 -0.213 0.000 0.905 72 Q HN 0.462 nan 8.270 nan 0.000 0.420 73 K N -0.000 120.365 120.400 -0.057 0.000 2.057 73 K HA -0.122 4.199 4.320 0.000 0.000 0.207 73 K C 2.147 178.810 176.600 0.105 0.000 1.049 73 K CA 1.371 57.670 56.287 0.019 0.000 0.931 73 K CB -0.127 32.375 32.500 0.004 0.000 0.714 73 K HN 0.035 nan 8.250 nan 0.000 0.440 74 V N 1.107 121.084 119.914 0.106 0.000 2.295 74 V HA -0.230 3.891 4.120 0.000 0.000 0.246 74 V C 2.315 178.564 176.094 0.258 0.000 1.049 74 V CA 1.514 63.955 62.300 0.236 0.000 1.024 74 V CB -0.364 31.506 31.823 0.079 0.000 0.648 74 V HN 0.087 nan 8.190 nan 0.000 0.447 75 V N -0.110 119.895 119.914 0.152 0.000 2.332 75 V HA -0.287 3.833 4.120 0.000 0.000 0.248 75 V C 2.736 178.895 176.094 0.107 0.000 1.055 75 V CA 2.498 64.885 62.300 0.146 0.000 1.038 75 V CB -0.653 31.292 31.823 0.203 0.000 0.651 75 V HN 0.662 nan 8.190 nan 0.000 0.450 76 S N -0.852 114.909 115.700 0.101 0.000 2.356 76 S HA -0.299 4.171 4.470 0.000 0.000 0.223 76 S C 2.092 176.734 174.600 0.070 0.000 1.032 76 S CA 2.121 60.365 58.200 0.073 0.000 1.005 76 S CB -0.448 62.791 63.200 0.066 0.000 0.867 76 S HN 0.791 nan 8.310 nan 0.000 0.449 77 H N 0.154 119.219 119.070 -0.009 0.000 2.423 77 H HA 0.028 4.584 4.556 0.000 0.000 0.297 77 H C 2.278 177.522 175.328 -0.140 0.000 1.075 77 H CA 1.669 57.640 56.048 -0.128 0.000 1.342 77 H CB -0.862 28.737 29.762 -0.272 0.000 1.395 77 H HN 0.484 nan 8.280 nan 0.000 0.530 78 C N -0.073 119.233 119.300 0.010 0.000 2.413 78 C HA -0.149 4.311 4.460 0.000 0.000 0.277 78 C C 2.915 177.849 174.990 -0.094 0.000 1.228 78 C CA 1.138 60.153 59.018 -0.005 0.000 1.731 78 C CB -1.200 26.610 27.740 0.117 0.000 2.042 78 C HN 0.554 nan 8.230 nan 0.000 0.468 79 L N 0.511 121.693 121.223 -0.068 0.000 2.079 79 L HA -0.208 4.132 4.340 0.000 0.000 0.210 79 L C 2.578 179.382 176.870 -0.110 0.000 1.081 79 L CA 1.681 56.473 54.840 -0.079 0.000 0.752 79 L CB -0.749 41.279 42.059 -0.053 0.000 0.896 79 L HN 0.496 nan 8.230 nan 0.000 0.433 80 E N 0.095 120.202 120.200 -0.156 0.000 2.106 80 E HA -0.184 4.166 4.350 0.000 0.000 0.192 80 E C 2.167 178.630 176.600 -0.228 0.000 0.984 80 E CA 0.939 57.230 56.400 -0.181 0.000 0.806 80 E CB -0.113 29.465 29.700 -0.203 0.000 0.750 80 E HN 0.482 nan 8.360 nan 0.000 0.458 81 L N -0.447 120.581 121.223 -0.325 0.000 2.552 81 L HA 0.086 4.426 4.340 0.000 0.000 0.227 81 L C 1.220 178.004 176.870 -0.145 0.000 1.146 81 L CA 0.525 55.200 54.840 -0.276 0.000 0.858 81 L CB 0.069 41.914 42.059 -0.357 0.000 0.969 81 L HN 0.351 nan 8.230 nan 0.000 0.451 82 G N -0.401 108.327 108.800 -0.120 0.000 2.141 82 G HA2 -0.138 3.822 3.960 0.000 0.000 0.164 82 G HA3 -0.138 3.822 3.960 0.000 0.000 0.164 82 G C 0.285 175.136 174.900 -0.081 0.000 1.009 82 G CA -0.277 44.773 45.100 -0.083 0.000 0.677 82 G HN 0.401 nan 8.290 nan 0.000 0.508 83 A N 0.154 122.922 122.820 -0.087 0.000 2.498 83 A HA 0.737 5.057 4.320 0.000 0.000 0.239 83 A C 1.807 179.301 177.584 -0.149 0.000 1.068 83 A CA 1.079 53.059 52.037 -0.095 0.000 0.766 83 A CB 0.415 19.377 19.000 -0.064 0.000 1.003 83 A HN 1.812 nan 8.150 nan 0.000 0.497 84 A N 2.075 124.738 122.820 -0.261 0.000 1.902 84 A HA 0.275 4.595 4.320 0.000 0.000 0.217 84 A C 1.250 178.643 177.584 -0.318 0.000 1.181 84 A CA 1.854 53.637 52.037 -0.422 0.000 0.623 84 A CB -0.566 17.867 19.000 -0.945 0.000 0.818 84 A HN 2.063 nan 8.150 nan 0.000 0.443 85 S N -3.648 111.913 115.700 -0.231 0.000 2.565 85 S HA 0.714 5.184 4.470 0.000 0.000 0.269 85 S C -0.865 173.694 174.600 -0.068 0.000 1.153 85 S CA -0.147 58.025 58.200 -0.048 0.000 0.835 85 S CB 1.337 64.663 63.200 0.209 0.000 1.122 85 S HN 1.616 nan 8.310 nan 0.000 0.462 86 A N 1.834 124.514 122.820 -0.233 0.000 2.429 86 A HA 0.790 5.110 4.320 0.000 0.000 0.289 86 A C -1.200 176.163 177.584 -0.368 0.000 1.043 86 A CA -0.589 51.353 52.037 -0.158 0.000 0.722 86 A CB 0.933 19.903 19.000 -0.050 0.000 1.243 86 A HN 0.849 nan 8.150 nan 0.000 0.415 87 H N 0.678 119.831 119.070 0.138 0.000 2.928 87 H HA 0.589 5.145 4.556 0.000 0.000 0.371 87 H C -1.466 173.990 175.328 0.212 0.000 1.186 87 H CA -0.151 55.972 56.048 0.125 0.000 1.134 87 H CB 2.151 31.939 29.762 0.043 0.000 1.824 87 H HN 0.810 nan 8.280 nan 0.000 0.554 88 Y N -0.516 119.933 120.300 0.248 0.000 2.536 88 Y HA 0.744 5.294 4.550 0.000 0.000 0.347 88 Y C -1.295 174.742 175.900 0.229 0.000 1.000 88 Y CA -1.165 57.062 58.100 0.212 0.000 1.051 88 Y CB 1.430 39.976 38.460 0.143 0.000 1.259 88 Y HN 0.388 nan 8.280 nan 0.000 0.468 89 I N 3.160 123.940 120.570 0.349 0.000 2.500 89 I HA 0.636 4.806 4.170 0.000 0.000 0.286 89 I C -0.507 175.858 176.117 0.414 0.000 1.063 89 I CA -1.227 60.268 61.300 0.325 0.000 1.062 89 I CB 1.885 40.157 38.000 0.454 0.000 1.223 89 I HN 0.940 nan 8.210 nan 0.000 0.435 90 A N 4.538 127.557 122.820 0.332 0.000 2.340 90 A HA 0.934 5.254 4.320 0.000 0.000 0.268 90 A C 0.311 177.768 177.584 -0.212 0.000 1.100 90 A CA 0.079 52.195 52.037 0.133 0.000 0.803 90 A CB 0.778 19.855 19.000 0.129 0.000 1.043 90 A HN 1.001 nan 8.150 nan 0.000 0.488 91 G N -0.716 107.758 108.800 -0.543 0.000 2.325 91 G HA2 0.470 4.430 3.960 0.000 0.000 0.297 91 G HA3 0.470 4.430 3.960 0.000 0.000 0.297 91 G C -0.752 173.648 174.900 -0.834 0.000 1.448 91 G CA 0.095 44.427 45.100 -1.280 0.000 0.838 91 G HN 1.010 nan 8.290 nan 0.000 0.579 92 T N 0.542 114.699 114.554 -0.661 0.000 2.875 92 T HA 0.473 4.823 4.350 0.000 0.000 0.284 92 T C 1.353 175.981 174.700 -0.119 0.000 0.995 92 T CA -0.603 61.326 62.100 -0.286 0.000 1.060 92 T CB 0.756 69.525 68.868 -0.164 0.000 0.967 92 T HN 0.343 nan 8.240 nan 0.000 0.476 93 M N 3.124 122.680 119.600 -0.073 0.000 2.561 93 M HA 0.155 4.635 4.480 0.000 0.000 0.238 93 M C 1.579 177.915 176.300 0.060 0.000 1.131 93 M CA 0.583 55.881 55.300 -0.003 0.000 1.046 93 M CB -0.683 31.772 32.600 -0.242 0.000 1.532 93 M HN 0.741 nan 8.290 nan 0.000 0.497 94 E N 0.328 120.548 120.200 0.033 0.000 2.268 94 E HA -0.129 4.221 4.350 0.000 0.000 0.195 94 E C 0.415 177.047 176.600 0.052 0.000 0.995 94 E CA 0.543 56.966 56.400 0.039 0.000 0.836 94 E CB 0.117 29.830 29.700 0.022 0.000 0.763 94 E HN 0.286 nan 8.360 nan 0.000 0.491 95 D N 0.231 120.673 120.400 0.071 0.000 2.428 95 D HA 0.026 4.666 4.640 0.000 0.000 0.221 95 D C 0.857 177.247 176.300 0.151 0.000 1.123 95 D CA -0.123 53.939 54.000 0.103 0.000 0.869 95 D CB 0.695 41.555 40.800 0.100 0.000 1.032 95 D HN -0.123 nan 8.370 nan 0.000 0.506 96 M N 2.018 121.676 119.600 0.096 0.000 2.296 96 M HA -0.089 4.391 4.480 0.000 0.000 0.265 96 M C 1.684 178.027 176.300 0.072 0.000 1.064 96 M CA 0.891 56.236 55.300 0.074 0.000 1.109 96 M CB -1.012 31.610 32.600 0.037 0.000 1.396 96 M HN 0.285 nan 8.290 nan 0.000 0.430 97 T N 0.712 115.318 114.554 0.087 0.000 2.777 97 T HA -0.121 4.229 4.350 0.000 0.000 0.266 97 T C 1.528 176.290 174.700 0.105 0.000 1.040 97 T CA 1.098 63.245 62.100 0.079 0.000 1.141 97 T CB -0.415 68.501 68.868 0.079 0.000 0.868 97 T HN 0.318 nan 8.240 nan 0.000 0.444 98 F N 2.607 122.576 119.950 0.032 0.000 2.046 98 F HA -0.041 4.486 4.527 0.000 0.000 0.297 98 F C 2.492 178.345 175.800 0.090 0.000 1.123 98 F CA 1.168 59.197 58.000 0.048 0.000 1.199 98 F CB -0.994 38.016 39.000 0.016 0.000 0.972 98 F HN 0.145 nan 8.300 nan 0.000 0.474 99 A N 0.192 122.974 122.820 -0.064 0.000 1.896 99 A HA -0.374 3.946 4.320 0.000 0.000 0.220 99 A C 2.302 179.838 177.584 -0.081 0.000 1.206 99 A CA 2.371 54.346 52.037 -0.103 0.000 0.647 99 A CB -1.436 17.595 19.000 0.051 0.000 0.828 99 A HN 0.672 nan 8.150 nan 0.000 0.455 100 E N -0.755 119.417 120.200 -0.047 0.000 2.110 100 E HA -0.247 4.103 4.350 0.000 0.000 0.193 100 E C 2.166 178.715 176.600 -0.085 0.000 0.988 100 E CA 1.408 57.782 56.400 -0.043 0.000 0.804 100 E CB -0.154 29.535 29.700 -0.018 0.000 0.745 100 E HN 0.802 nan 8.360 nan 0.000 0.458 101 Q N -0.624 119.110 119.800 -0.109 0.000 2.245 101 Q HA -0.093 4.247 4.340 0.000 0.000 0.201 101 Q C 1.959 177.850 176.000 -0.182 0.000 0.955 101 Q CA 0.861 56.597 55.803 -0.112 0.000 0.870 101 Q CB -0.131 28.580 28.738 -0.045 0.000 0.945 101 Q HN 0.330 nan 8.270 nan 0.000 0.461 102 F N 0.814 120.469 119.950 -0.492 0.000 2.126 102 F HA -0.220 4.308 4.527 0.000 0.000 0.299 102 F C 1.792 177.436 175.800 -0.260 0.000 1.096 102 F CA 1.179 58.868 58.000 -0.519 0.000 1.255 102 F CB -0.317 38.133 39.000 -0.917 0.000 0.997 102 F HN -0.211 nan 8.300 nan 0.000 0.479 103 V N 0.830 120.415 119.914 -0.549 0.000 2.358 103 V HA -0.232 3.888 4.120 0.000 0.000 0.246 103 V C 2.844 178.709 176.094 -0.381 0.000 1.047 103 V CA 1.688 63.656 62.300 -0.553 0.000 1.035 103 V CB -1.616 30.069 31.823 -0.229 0.000 0.658 103 V HN 0.516 nan 8.190 nan 0.000 0.452 104 A N -0.882 121.786 122.820 -0.254 0.000 1.933 104 A HA -0.303 4.017 4.320 0.000 0.000 0.218 104 A C 2.249 179.715 177.584 -0.197 0.000 1.175 104 A CA 2.136 54.064 52.037 -0.181 0.000 0.628 104 A CB -0.497 18.429 19.000 -0.123 0.000 0.814 104 A HN 0.585 nan 8.150 nan 0.000 0.444 105 Q N -0.934 118.728 119.800 -0.229 0.000 2.123 105 Q HA -0.026 4.314 4.340 0.000 0.000 0.199 105 Q C 2.205 178.057 176.000 -0.248 0.000 0.966 105 Q CA 1.110 56.794 55.803 -0.198 0.000 0.845 105 Q CB -0.253 28.396 28.738 -0.148 0.000 0.907 105 Q HN 0.631 nan 8.270 nan 0.000 0.439 106 A N 0.059 122.645 122.820 -0.391 0.000 1.930 106 A HA -0.061 4.259 4.320 0.000 0.000 0.217 106 A C 2.157 179.593 177.584 -0.246 0.000 1.175 106 A CA 1.481 53.291 52.037 -0.378 0.000 0.627 106 A CB -0.936 17.653 19.000 -0.684 0.000 0.815 106 A HN 0.544 nan 8.150 nan 0.000 0.443 107 G N -0.550 108.107 108.800 -0.239 0.000 2.448 107 G HA2 -0.167 3.793 3.960 0.000 0.000 0.218 107 G HA3 -0.167 3.793 3.960 0.000 0.000 0.218 107 G C 1.591 176.406 174.900 -0.142 0.000 1.135 107 G CA 1.043 46.042 45.100 -0.168 0.000 0.784 107 G HN 0.571 nan 8.290 nan 0.000 0.543 108 K N -0.347 119.964 120.400 -0.148 0.000 2.062 108 K HA 0.026 4.346 4.320 0.000 0.000 0.205 108 K C 2.343 178.862 176.600 -0.136 0.000 1.051 108 K CA 0.484 56.695 56.287 -0.127 0.000 0.941 108 K CB -0.206 32.223 32.500 -0.119 0.000 0.719 108 K HN 0.136 nan 8.250 nan 0.000 0.440 109 L N 1.239 122.361 121.223 -0.169 0.000 2.013 109 L HA -0.172 4.168 4.340 0.000 0.000 0.212 109 L C 2.238 179.033 176.870 -0.126 0.000 1.073 109 L CA 1.851 56.566 54.840 -0.207 0.000 0.753 109 L CB -0.469 41.419 42.059 -0.284 0.000 0.890 109 L HN 0.341 nan 8.230 nan 0.000 0.432 110 M N -2.271 117.264 119.600 -0.108 0.000 2.510 110 M HA 0.213 4.693 4.480 0.000 0.000 0.256 110 M C 1.174 177.372 176.300 -0.170 0.000 1.132 110 M CA 0.719 55.944 55.300 -0.125 0.000 1.105 110 M CB 0.140 32.679 32.600 -0.102 0.000 1.375 110 M HN 0.381 nan 8.290 nan 0.000 0.477 111 G N 1.783 110.504 108.800 -0.131 0.000 2.225 111 G HA2 -0.012 3.948 3.960 0.000 0.000 0.264 111 G HA3 -0.012 3.948 3.960 0.000 0.000 0.264 111 G C 0.227 175.060 174.900 -0.112 0.000 1.060 111 G CA 0.072 45.103 45.100 -0.115 0.000 0.833 111 G HN 0.852 nan 8.290 nan 0.000 0.498 112 G N -1.898 106.837 108.800 -0.109 0.000 2.369 112 G HA2 0.545 4.505 3.960 0.000 0.000 0.295 112 G HA3 0.545 4.505 3.960 0.000 0.000 0.295 112 G C -1.639 173.209 174.900 -0.087 0.000 1.298 112 G CA -0.056 44.988 45.100 -0.092 0.000 0.940 112 G HN 1.689 nan 8.290 nan 0.000 0.536 113 L N 0.032 121.215 121.223 -0.065 0.000 2.588 113 L HA 0.662 5.002 4.340 0.000 0.000 0.263 113 L C -0.292 176.562 176.870 -0.027 0.000 0.935 113 L CA -0.465 54.346 54.840 -0.048 0.000 0.891 113 L CB 2.000 44.024 42.059 -0.058 0.000 1.318 113 L HN 0.667 nan 8.230 nan 0.000 0.409 114 D N 3.681 124.076 120.400 -0.008 0.000 2.431 114 D HA 0.202 4.843 4.640 0.000 0.000 0.227 114 D C -0.010 176.299 176.300 0.015 0.000 1.030 114 D CA 0.593 54.596 54.000 0.005 0.000 0.897 114 D CB 0.981 41.791 40.800 0.017 0.000 1.058 114 D HN 0.427 nan 8.370 nan 0.000 0.500 115 M N 1.374 120.986 119.600 0.019 0.000 2.271 115 M HA 0.299 4.780 4.480 0.000 0.000 0.285 115 M C -2.202 174.110 176.300 0.020 0.000 1.059 115 M CA -0.763 54.551 55.300 0.023 0.000 0.940 115 M CB 2.676 35.295 32.600 0.033 0.000 1.636 115 M HN -0.184 nan 8.290 nan 0.000 0.460 116 L N 6.879 128.110 121.223 0.013 0.000 2.276 116 L HA 0.608 4.948 4.340 0.000 0.000 0.286 116 L C -1.541 175.313 176.870 -0.026 0.000 1.024 116 L CA -0.069 54.776 54.840 0.009 0.000 0.826 116 L CB 1.029 43.098 42.059 0.017 0.000 1.211 116 L HN 0.673 nan 8.230 nan 0.000 0.422 117 I N 6.783 127.341 120.570 -0.020 0.000 2.330 117 I HA 0.253 4.423 4.170 0.000 0.000 0.286 117 I C -0.666 175.383 176.117 -0.113 0.000 1.025 117 I CA -0.410 60.855 61.300 -0.059 0.000 1.197 117 I CB 0.901 38.889 38.000 -0.019 0.000 1.358 117 I HN 0.461 nan 8.210 nan 0.000 0.467 118 L N 6.909 127.975 121.223 -0.262 0.000 2.270 118 L HA 0.343 4.683 4.340 0.000 0.000 0.286 118 L C 1.020 177.623 176.870 -0.445 0.000 1.059 118 L CA -0.018 54.474 54.840 -0.579 0.000 0.839 118 L CB 0.419 41.804 42.059 -1.122 0.000 1.221 118 L HN 0.659 nan 8.230 nan 0.000 0.431 119 N N 1.394 119.964 118.700 -0.216 0.000 2.360 119 N HA -0.045 4.695 4.740 0.000 0.000 0.211 119 N C 0.434 175.987 175.510 0.071 0.000 1.147 119 N CA -0.248 52.792 53.050 -0.016 0.000 0.866 119 N CB 0.562 39.054 38.487 0.008 0.000 1.206 119 N HN 0.750 nan 8.380 nan 0.000 0.478 120 H N 1.028 120.181 119.070 0.138 0.000 2.771 120 H HA 0.439 4.995 4.556 0.000 0.000 0.364 120 H C 0.075 175.540 175.328 0.229 0.000 1.133 120 H CA -0.250 55.890 56.048 0.154 0.000 1.423 120 H CB 0.438 30.262 29.762 0.104 0.000 1.425 120 H HN 0.082 nan 8.280 nan 0.000 0.606 121 I N -1.661 119.053 120.570 0.239 0.000 2.969 121 I HA 0.422 4.592 4.170 0.000 0.000 0.307 121 I C 0.126 176.361 176.117 0.198 0.000 1.149 121 I CA -1.224 60.191 61.300 0.192 0.000 1.008 121 I CB 1.801 39.925 38.000 0.206 0.000 1.232 121 I HN 0.750 nan 8.210 nan 0.000 0.435 122 T N 1.766 116.415 114.554 0.158 0.000 2.899 122 T HA 0.256 4.606 4.350 0.000 0.000 0.295 122 T C 0.197 174.983 174.700 0.143 0.000 1.033 122 T CA -0.288 61.888 62.100 0.127 0.000 1.084 122 T CB -0.107 68.805 68.868 0.075 0.000 0.979 122 T HN 0.640 nan 8.240 nan 0.000 0.532 123 N N 2.940 121.716 118.700 0.127 0.000 2.411 123 N HA 0.134 4.875 4.740 0.000 0.000 0.261 123 N C -0.085 175.531 175.510 0.176 0.000 1.248 123 N CA 0.342 53.461 53.050 0.115 0.000 0.885 123 N CB 0.746 39.281 38.487 0.080 0.000 1.062 123 N HN 0.680 nan 8.380 nan 0.000 0.471 124 T N -1.016 113.605 114.554 0.112 0.000 2.909 124 T HA 0.626 4.976 4.350 0.000 0.000 0.299 124 T C -0.669 174.013 174.700 -0.030 0.000 1.073 124 T CA -0.744 61.420 62.100 0.106 0.000 0.999 124 T CB 0.862 69.845 68.868 0.191 0.000 1.098 124 T HN 0.454 nan 8.240 nan 0.000 0.477 125 S N 3.588 119.246 115.700 -0.070 0.000 2.634 125 S HA 0.708 5.179 4.470 0.000 0.000 0.296 125 S C -0.640 173.919 174.600 -0.068 0.000 1.104 125 S CA -1.093 57.062 58.200 -0.075 0.000 0.920 125 S CB 1.042 64.201 63.200 -0.068 0.000 1.111 125 S HN 0.807 nan 8.310 nan 0.000 0.493 126 L N 2.229 123.419 121.223 -0.055 0.000 2.385 126 L HA 0.447 4.787 4.340 0.000 0.000 0.281 126 L C -0.182 176.675 176.870 -0.021 0.000 1.106 126 L CA -0.089 54.731 54.840 -0.033 0.000 0.856 126 L CB -0.598 41.445 42.059 -0.028 0.000 1.186 126 L HN 0.756 nan 8.230 nan 0.000 0.453 127 N N 2.471 121.164 118.700 -0.011 0.000 2.405 127 N HA 0.446 5.187 4.740 0.000 0.000 0.274 127 N C -1.108 174.391 175.510 -0.017 0.000 1.170 127 N CA -0.874 52.167 53.050 -0.015 0.000 0.848 127 N CB 2.094 40.565 38.487 -0.028 0.000 1.629 127 N HN 0.338 nan 8.380 nan 0.000 0.481 128 L N 1.458 122.644 121.223 -0.062 0.000 2.483 128 L HA 0.209 4.549 4.340 0.000 0.000 0.276 128 L C -0.124 176.583 176.870 -0.272 0.000 1.213 128 L CA 0.180 54.936 54.840 -0.140 0.000 0.843 128 L CB 0.084 42.027 42.059 -0.193 0.000 1.107 128 L HN 0.464 nan 8.230 nan 0.000 0.487 129 F N 3.833 123.598 119.950 -0.310 0.000 2.438 129 F HA 0.318 4.845 4.527 0.000 0.000 0.356 129 F C 0.228 175.790 175.800 -0.396 0.000 1.099 129 F CA -0.088 57.759 58.000 -0.255 0.000 1.185 129 F CB 0.046 38.996 39.000 -0.083 0.000 1.115 129 F HN 0.411 nan 8.300 nan 0.000 0.526 130 H N 4.522 123.127 119.070 -0.776 0.000 3.137 130 H HA 0.219 4.775 4.556 0.000 0.000 0.336 130 H C -0.488 174.382 175.328 -0.763 0.000 1.055 130 H CA -1.001 54.611 56.048 -0.727 0.000 1.349 130 H CB 1.408 31.006 29.762 -0.272 0.000 1.939 130 H HN 0.629 nan 8.280 nan 0.000 0.487 131 D N 0.597 120.657 120.400 -0.567 0.000 2.880 131 D HA -0.169 4.471 4.640 0.000 0.000 0.198 131 D C 0.153 176.366 176.300 -0.144 0.000 1.059 131 D CA 1.616 55.472 54.000 -0.239 0.000 1.019 131 D CB -0.495 40.235 40.800 -0.116 0.000 1.112 131 D HN 0.715 nan 8.370 nan 0.000 0.424 132 D N 0.336 120.603 120.400 -0.222 0.000 2.845 132 D HA 0.177 4.817 4.640 0.000 0.000 0.235 132 D C 1.754 178.249 176.300 0.325 0.000 1.158 132 D CA -0.197 53.859 54.000 0.094 0.000 0.990 132 D CB -0.643 40.231 40.800 0.122 0.000 1.094 132 D HN 0.357 nan 8.370 nan 0.000 0.486 133 I N 0.330 121.064 120.570 0.273 0.000 2.286 133 I HA -0.280 3.890 4.170 0.000 0.000 0.248 133 I C 2.108 178.373 176.117 0.247 0.000 1.115 133 I CA 0.830 62.302 61.300 0.287 0.000 1.392 133 I CB -0.210 37.913 38.000 0.207 0.000 1.065 133 I HN 0.327 nan 8.210 nan 0.000 0.418 134 H N 0.050 119.208 119.070 0.147 0.000 2.352 134 H HA -0.279 4.277 4.556 0.000 0.000 0.299 134 H C 2.301 177.719 175.328 0.149 0.000 1.097 134 H CA 2.297 58.419 56.048 0.123 0.000 1.311 134 H CB -0.184 29.640 29.762 0.104 0.000 1.377 134 H HN 0.399 nan 8.280 nan 0.000 0.504 135 H N -0.522 118.605 119.070 0.094 0.000 2.387 135 H HA -0.080 4.476 4.556 0.000 0.000 0.299 135 H C 2.200 177.549 175.328 0.034 0.000 1.090 135 H CA 1.890 57.965 56.048 0.044 0.000 1.332 135 H CB -0.331 29.507 29.762 0.126 0.000 1.386 135 H HN 0.226 nan 8.280 nan 0.000 0.516 136 V N 0.775 120.719 119.914 0.049 0.000 2.295 136 V HA -0.257 3.863 4.120 0.000 0.000 0.246 136 V C 2.678 178.713 176.094 -0.097 0.000 1.049 136 V CA 2.266 64.537 62.300 -0.047 0.000 1.024 136 V CB -0.638 31.199 31.823 0.023 0.000 0.648 136 V HN 0.414 nan 8.190 nan 0.000 0.447 137 R N 0.370 120.834 120.500 -0.061 0.000 2.066 137 R HA -0.204 4.136 4.340 0.000 0.000 0.232 137 R C 2.462 178.691 176.300 -0.119 0.000 1.131 137 R CA 2.066 58.127 56.100 -0.065 0.000 0.955 137 R CB -0.270 30.017 30.300 -0.023 0.000 0.851 137 R HN 0.466 nan 8.270 nan 0.000 0.432 138 K N -0.094 120.174 120.400 -0.221 0.000 2.103 138 K HA -0.095 4.226 4.320 0.000 0.000 0.207 138 K C 1.998 178.504 176.600 -0.157 0.000 1.048 138 K CA 1.838 57.997 56.287 -0.214 0.000 0.930 138 K CB 0.008 32.320 32.500 -0.312 0.000 0.716 138 K HN 0.106 nan 8.250 nan 0.000 0.444 139 S N 0.506 116.063 115.700 -0.238 0.000 2.370 139 S HA -0.136 4.334 4.470 0.000 0.000 0.226 139 S C 1.814 176.357 174.600 -0.095 0.000 1.033 139 S CA 1.317 59.398 58.200 -0.198 0.000 1.011 139 S CB -0.119 62.908 63.200 -0.290 0.000 0.852 139 S HN 0.286 nan 8.310 nan 0.000 0.457 140 M N 1.271 120.830 119.600 -0.068 0.000 2.175 140 M HA 0.019 4.499 4.480 0.000 0.000 0.264 140 M C 2.038 178.382 176.300 0.074 0.000 1.063 140 M CA 1.199 56.516 55.300 0.028 0.000 1.119 140 M CB -1.254 31.363 32.600 0.028 0.000 1.377 140 M HN 0.294 nan 8.290 nan 0.000 0.415 141 E N -0.092 120.115 120.200 0.011 0.000 2.028 141 E HA -0.097 4.253 4.350 0.000 0.000 0.191 141 E C 2.270 178.884 176.600 0.023 0.000 0.988 141 E CA 1.226 57.630 56.400 0.007 0.000 0.799 141 E CB -0.244 29.454 29.700 -0.004 0.000 0.755 141 E HN 0.294 nan 8.360 nan 0.000 0.447 142 V N 2.529 122.465 119.914 0.036 0.000 2.255 142 V HA -0.198 3.922 4.120 0.000 0.000 0.243 142 V C 1.823 177.979 176.094 0.103 0.000 1.038 142 V CA 1.731 64.102 62.300 0.118 0.000 1.008 142 V CB -0.565 31.327 31.823 0.116 0.000 0.645 142 V HN 0.165 nan 8.190 nan 0.000 0.449 143 N N -0.692 117.987 118.700 -0.035 0.000 2.331 143 N HA -0.079 4.661 4.740 0.000 0.000 0.180 143 N C 1.376 176.591 175.510 -0.492 0.000 1.019 143 N CA 1.379 54.278 53.050 -0.251 0.000 0.881 143 N CB -0.129 38.246 38.487 -0.187 0.000 0.972 143 N HN 0.607 nan 8.380 nan 0.000 0.435 144 F N -0.159 119.575 119.950 -0.361 0.000 2.495 144 F HA 0.354 4.881 4.527 0.000 0.000 0.272 144 F C 1.733 177.439 175.800 -0.156 0.000 0.919 144 F CA -0.137 57.672 58.000 -0.318 0.000 1.178 144 F CB -0.409 38.459 39.000 -0.220 0.000 1.030 144 F HN -0.200 nan 8.300 nan 0.000 0.777 145 L N 0.805 121.755 121.223 -0.456 0.000 2.017 145 L HA -0.185 4.155 4.340 0.000 0.000 0.208 145 L C 2.762 179.468 176.870 -0.273 0.000 1.073 145 L CA 1.819 56.337 54.840 -0.537 0.000 0.745 145 L CB -0.713 41.206 42.059 -0.233 0.000 0.894 145 L HN 0.426 nan 8.230 nan 0.000 0.432 146 S N -1.191 114.494 115.700 -0.025 0.000 2.400 146 S HA -0.247 4.223 4.470 0.000 0.000 0.232 146 S C 1.966 176.705 174.600 0.233 0.000 1.025 146 S CA 1.035 59.318 58.200 0.139 0.000 0.993 146 S CB -0.786 62.583 63.200 0.283 0.000 0.808 146 S HN 0.321 nan 8.310 nan 0.000 0.478 147 Y N 1.972 122.265 120.300 -0.011 0.000 2.224 147 Y HA -0.006 4.545 4.550 0.000 0.000 0.289 147 Y C 2.758 178.708 175.900 0.082 0.000 1.146 147 Y CA 0.138 58.285 58.100 0.078 0.000 1.182 147 Y CB -1.004 37.535 38.460 0.131 0.000 0.983 147 Y HN 0.163 nan 8.280 nan 0.000 0.524 148 V N -1.400 118.469 119.914 -0.075 0.000 2.379 148 V HA -0.218 3.903 4.120 0.000 0.000 0.245 148 V C 2.297 178.328 176.094 -0.104 0.000 1.044 148 V CA 1.384 63.498 62.300 -0.310 0.000 1.036 148 V CB -0.925 30.373 31.823 -0.875 0.000 0.664 148 V HN 0.182 nan 8.190 nan 0.000 0.453 149 V N 0.021 119.887 119.914 -0.081 0.000 2.295 149 V HA -0.255 3.865 4.120 0.000 0.000 0.246 149 V C 2.339 178.455 176.094 0.036 0.000 1.049 149 V CA 1.966 64.255 62.300 -0.019 0.000 1.024 149 V CB -0.599 31.217 31.823 -0.013 0.000 0.648 149 V HN 0.430 nan 8.190 nan 0.000 0.447 150 L N -0.337 120.933 121.223 0.079 0.000 2.012 150 L HA -0.195 4.146 4.340 0.000 0.000 0.210 150 L C 2.664 179.592 176.870 0.097 0.000 1.073 150 L CA 2.073 56.971 54.840 0.097 0.000 0.748 150 L CB -1.148 40.986 42.059 0.126 0.000 0.891 150 L HN 0.331 nan 8.230 nan 0.000 0.431 151 T N -0.505 114.138 114.554 0.149 0.000 2.684 151 T HA -0.186 4.164 4.350 0.000 0.000 0.267 151 T C 2.004 176.789 174.700 0.140 0.000 1.036 151 T CA 1.571 63.791 62.100 0.200 0.000 1.148 151 T CB -0.287 68.794 68.868 0.356 0.000 0.863 151 T HN 0.057 nan 8.240 nan 0.000 0.436 152 V N 1.640 121.615 119.914 0.101 0.000 2.295 152 V HA -0.194 3.926 4.120 0.000 0.000 0.246 152 V C 2.884 179.001 176.094 0.037 0.000 1.049 152 V CA 1.792 64.134 62.300 0.070 0.000 1.024 152 V CB -1.228 30.622 31.823 0.045 0.000 0.648 152 V HN 0.549 nan 8.190 nan 0.000 0.447 153 A N -0.204 122.629 122.820 0.022 0.000 1.940 153 A HA -0.126 4.194 4.320 0.000 0.000 0.219 153 A C 2.313 179.886 177.584 -0.018 0.000 1.176 153 A CA 2.193 54.225 52.037 -0.009 0.000 0.631 153 A CB -0.656 18.329 19.000 -0.024 0.000 0.814 153 A HN 0.606 nan 8.150 nan 0.000 0.446 154 A N -1.252 121.570 122.820 0.002 0.000 2.072 154 A HA 0.222 4.542 4.320 0.000 0.000 0.216 154 A C 1.973 179.555 177.584 -0.004 0.000 1.156 154 A CA 1.163 53.194 52.037 -0.009 0.000 0.701 154 A CB -0.399 18.609 19.000 0.012 0.000 0.816 154 A HN 0.492 nan 8.150 nan 0.000 0.458 155 L N 0.531 121.763 121.223 0.015 0.000 2.046 155 L HA -0.029 4.311 4.340 0.000 0.000 0.208 155 L C -0.796 176.049 176.870 -0.042 0.000 1.077 155 L CA 2.146 56.985 54.840 -0.002 0.000 0.747 155 L CB -1.050 41.019 42.059 0.017 0.000 0.896 155 L HN 0.150 nan 8.230 nan 0.000 0.432 156 P HA -0.205 nan 4.420 nan 0.000 0.215 156 P C 2.026 179.296 177.300 -0.051 0.000 1.157 156 P CA 1.842 64.913 63.100 -0.048 0.000 0.874 156 P CB -0.094 31.581 31.700 -0.042 0.000 0.790 157 M N -1.711 117.859 119.600 -0.049 0.000 2.159 157 M HA -0.135 4.345 4.480 0.000 0.000 0.263 157 M C 2.057 178.331 176.300 -0.045 0.000 1.063 157 M CA 1.676 56.946 55.300 -0.051 0.000 1.110 157 M CB -0.783 31.781 32.600 -0.060 0.000 1.374 157 M HN -0.074 nan 8.290 nan 0.000 0.411 158 L N -0.525 120.675 121.223 -0.039 0.000 2.156 158 L HA -0.172 4.168 4.340 0.000 0.000 0.208 158 L C 2.290 179.131 176.870 -0.049 0.000 1.095 158 L CA 1.072 55.894 54.840 -0.032 0.000 0.770 158 L CB -0.488 41.565 42.059 -0.011 0.000 0.914 158 L HN 0.241 nan 8.230 nan 0.000 0.439 159 K N -0.359 119.999 120.400 -0.071 0.000 2.147 159 K HA -0.233 4.088 4.320 0.000 0.000 0.205 159 K C 2.149 178.712 176.600 -0.061 0.000 1.049 159 K CA 1.112 57.348 56.287 -0.086 0.000 0.936 159 K CB -0.017 32.420 32.500 -0.104 0.000 0.722 159 K HN 0.077 nan 8.250 nan 0.000 0.446 160 Q N 0.765 120.534 119.800 -0.052 0.000 2.046 160 Q HA -0.099 4.241 4.340 0.000 0.000 0.200 160 Q C 1.687 177.665 176.000 -0.037 0.000 0.975 160 Q CA 2.155 57.932 55.803 -0.043 0.000 0.836 160 Q CB -0.035 28.677 28.738 -0.043 0.000 0.896 160 Q HN 0.272 nan 8.270 nan 0.000 0.428 161 S N -0.989 114.691 115.700 -0.034 0.000 2.575 161 S HA 0.122 4.593 4.470 0.000 0.000 0.215 161 S C 0.118 174.706 174.600 -0.020 0.000 0.966 161 S CA 0.165 58.349 58.200 -0.026 0.000 0.911 161 S CB -0.139 63.047 63.200 -0.024 0.000 0.780 161 S HN 0.423 nan 8.310 nan 0.000 0.514 162 N N 1.840 120.525 118.700 -0.025 0.000 2.714 162 N HA -0.111 4.629 4.740 0.000 0.000 0.252 162 N C 0.401 175.908 175.510 -0.006 0.000 1.014 162 N CA 0.946 53.984 53.050 -0.020 0.000 0.735 162 N CB -1.601 36.878 38.487 -0.014 0.000 0.924 162 N HN 0.719 nan 8.380 nan 0.000 0.540 163 G N -1.380 107.417 108.800 -0.005 0.000 2.504 163 G HA2 0.621 4.581 3.960 0.000 0.000 0.257 163 G HA3 0.621 4.581 3.960 0.000 0.000 0.257 163 G C -0.329 174.586 174.900 0.025 0.000 1.451 163 G CA -0.046 45.059 45.100 0.008 0.000 1.059 163 G HN 0.229 nan 8.290 nan 0.000 0.550 164 S N -1.167 114.551 115.700 0.031 0.000 2.540 164 S HA 0.514 4.984 4.470 0.000 0.000 0.275 164 S C -0.861 173.762 174.600 0.039 0.000 1.123 164 S CA -0.335 57.890 58.200 0.041 0.000 0.907 164 S CB 1.689 64.907 63.200 0.031 0.000 1.081 164 S HN 0.458 nan 8.310 nan 0.000 0.476 165 I N 2.210 122.810 120.570 0.050 0.000 2.362 165 I HA 0.468 4.638 4.170 0.000 0.000 0.289 165 I C -0.921 175.166 176.117 -0.050 0.000 0.994 165 I CA -0.871 60.440 61.300 0.018 0.000 1.158 165 I CB 1.591 39.644 38.000 0.087 0.000 1.315 165 I HN 0.233 nan 8.210 nan 0.000 0.451 166 V N 7.244 127.104 119.914 -0.090 0.000 2.384 166 V HA 0.337 4.458 4.120 0.000 0.000 0.287 166 V C -0.047 175.934 176.094 -0.187 0.000 1.020 166 V CA -0.676 61.554 62.300 -0.116 0.000 0.850 166 V CB 1.853 33.629 31.823 -0.078 0.000 0.987 166 V HN 0.408 nan 8.190 nan 0.000 0.436 167 V N 5.947 125.732 119.914 -0.215 0.000 2.328 167 V HA 0.322 4.443 4.120 0.000 0.000 0.278 167 V C 0.080 176.128 176.094 -0.078 0.000 1.021 167 V CA -0.634 61.538 62.300 -0.213 0.000 0.838 167 V CB 1.703 33.295 31.823 -0.384 0.000 0.999 167 V HN 0.620 nan 8.190 nan 0.000 0.447 168 V N 4.797 124.710 119.914 -0.003 0.000 2.427 168 V HA 0.361 4.481 4.120 0.000 0.000 0.268 168 V C 0.626 176.747 176.094 0.045 0.000 1.046 168 V CA 0.661 62.973 62.300 0.020 0.000 0.970 168 V CB 1.007 32.847 31.823 0.029 0.000 1.001 168 V HN 0.967 nan 8.190 nan 0.000 0.476 169 S N 3.560 119.266 115.700 0.009 0.000 3.206 169 S HA 0.832 5.303 4.470 0.000 0.000 0.261 169 S C -0.188 174.432 174.600 0.033 0.000 1.020 169 S CA 0.156 58.349 58.200 -0.011 0.000 1.078 169 S CB 1.920 65.094 63.200 -0.043 0.000 1.301 169 S HN 0.887 nan 8.310 nan 0.000 0.677 170 S N -0.934 114.785 115.700 0.031 0.000 2.565 170 S HA 0.427 4.897 4.470 0.000 0.000 0.269 170 S C 0.520 175.184 174.600 0.107 0.000 1.153 170 S CA -0.618 57.642 58.200 0.099 0.000 0.835 170 S CB 0.423 63.732 63.200 0.182 0.000 1.122 170 S HN 0.611 nan 8.310 nan 0.000 0.462 171 L N 2.018 123.329 121.223 0.147 0.000 2.081 171 L HA -0.088 4.252 4.340 0.000 0.000 0.212 171 L C 2.648 179.731 176.870 0.355 0.000 1.080 171 L CA 1.871 56.846 54.840 0.224 0.000 0.754 171 L CB -0.677 41.534 42.059 0.254 0.000 0.893 171 L HN 0.852 nan 8.230 nan 0.000 0.433 172 A N -0.220 122.798 122.820 0.331 0.000 2.239 172 A HA 0.066 4.386 4.320 0.000 0.000 0.209 172 A C 1.926 179.707 177.584 0.328 0.000 1.171 172 A CA 1.050 53.364 52.037 0.462 0.000 0.768 172 A CB -0.655 18.579 19.000 0.391 0.000 0.790 172 A HN 0.441 nan 8.150 nan 0.000 0.478 173 G N -1.685 107.160 108.800 0.075 0.000 3.337 173 G HA2 0.256 4.217 3.960 0.000 0.000 0.246 173 G HA3 0.256 4.217 3.960 0.000 0.000 0.246 173 G C 1.094 175.582 174.900 -0.686 0.000 1.131 173 G CA 0.014 44.982 45.100 -0.220 0.000 0.773 173 G HN 0.248 nan 8.290 nan 0.000 0.544 174 K N -0.470 119.679 120.400 -0.417 0.000 2.550 174 K HA 0.223 4.543 4.320 0.000 0.000 0.205 174 K C 0.514 177.040 176.600 -0.123 0.000 1.429 174 K CA 0.416 56.476 56.287 -0.377 0.000 0.997 174 K CB 1.107 33.550 32.500 -0.095 0.000 1.328 174 K HN 0.312 nan 8.250 nan 0.000 0.546 175 V N -1.743 118.237 119.914 0.111 0.000 3.141 175 V HA 0.893 5.013 4.120 0.000 0.000 0.312 175 V C -0.737 175.507 176.094 0.250 0.000 1.157 175 V CA -1.269 61.128 62.300 0.162 0.000 1.041 175 V CB 1.764 33.566 31.823 -0.034 0.000 1.071 175 V HN 0.052 nan 8.190 nan 0.000 0.441 176 A N 1.392 124.242 122.820 0.050 0.000 2.293 176 A HA 0.900 5.220 4.320 0.000 0.000 0.302 176 A C -1.221 176.245 177.584 -0.198 0.000 1.119 176 A CA -0.451 51.597 52.037 0.018 0.000 0.823 176 A CB 0.566 19.542 19.000 -0.040 0.000 1.097 176 A HN 1.081 nan 8.150 nan 0.000 0.491 177 Y N 0.742 121.089 120.300 0.078 0.000 2.513 177 Y HA 0.464 5.014 4.550 0.000 0.000 0.340 177 Y C -2.074 173.854 175.900 0.047 0.000 1.055 177 Y CA -1.498 56.643 58.100 0.068 0.000 1.020 177 Y CB 1.968 40.484 38.460 0.093 0.000 1.301 177 Y HN 0.603 nan 8.280 nan 0.000 0.453 178 P HA 0.186 nan 4.420 nan 0.000 0.274 178 P C 0.091 177.462 177.300 0.118 0.000 1.246 178 P CA -0.089 63.081 63.100 0.116 0.000 0.795 178 P CB 0.883 32.632 31.700 0.082 0.000 1.006 179 M N -2.324 117.325 119.600 0.082 0.000 2.979 179 M HA -0.152 4.329 4.480 0.000 0.000 0.202 179 M C 0.370 176.713 176.300 0.072 0.000 0.602 179 M CA 1.213 56.549 55.300 0.061 0.000 0.774 179 M CB -2.943 29.681 32.600 0.041 0.000 2.769 179 M HN 0.351 nan 8.290 nan 0.000 0.294 180 V N -2.611 117.369 119.914 0.111 0.000 2.771 180 V HA 0.797 4.917 4.120 0.000 0.000 0.355 180 V C 1.541 177.743 176.094 0.181 0.000 1.289 180 V CA 0.297 62.690 62.300 0.155 0.000 1.231 180 V CB -0.080 31.838 31.823 0.158 0.000 1.396 180 V HN 0.339 nan 8.190 nan 0.000 0.628 181 A N 1.463 124.342 122.820 0.099 0.000 1.877 181 A HA 0.089 4.409 4.320 0.000 0.000 0.216 181 A C 2.395 179.953 177.584 -0.044 0.000 1.186 181 A CA 2.451 54.478 52.037 -0.017 0.000 0.620 181 A CB -0.612 18.303 19.000 -0.142 0.000 0.822 181 A HN 1.187 nan 8.150 nan 0.000 0.443 182 A N -1.421 121.404 122.820 0.009 0.000 1.858 182 A HA -0.111 4.209 4.320 0.000 0.000 0.216 182 A C 2.177 179.769 177.584 0.013 0.000 1.190 182 A CA 1.710 53.734 52.037 -0.022 0.000 0.617 182 A CB -1.007 18.024 19.000 0.052 0.000 0.827 182 A HN 0.779 nan 8.150 nan 0.000 0.443 183 Y N 0.858 121.160 120.300 0.002 0.000 2.114 183 Y HA -0.236 4.314 4.550 0.000 0.000 0.282 183 Y C 2.899 178.814 175.900 0.026 0.000 1.165 183 Y CA 2.106 60.212 58.100 0.011 0.000 1.148 183 Y CB -0.503 37.994 38.460 0.062 0.000 0.972 183 Y HN 0.318 nan 8.280 nan 0.000 0.504 184 S N -0.010 115.755 115.700 0.109 0.000 2.368 184 S HA -0.206 4.265 4.470 0.000 0.000 0.225 184 S C 2.283 176.902 174.600 0.032 0.000 1.030 184 S CA 1.316 59.571 58.200 0.091 0.000 0.999 184 S CB -0.928 62.382 63.200 0.183 0.000 0.844 184 S HN 0.667 nan 8.310 nan 0.000 0.459 185 A N 1.391 124.156 122.820 -0.091 0.000 1.917 185 A HA -0.126 4.195 4.320 0.000 0.000 0.219 185 A C 2.496 180.000 177.584 -0.133 0.000 1.182 185 A CA 2.578 54.524 52.037 -0.152 0.000 0.633 185 A CB -1.391 17.497 19.000 -0.187 0.000 0.819 185 A HN 0.866 nan 8.150 nan 0.000 0.448 186 S N -0.672 114.930 115.700 -0.163 0.000 2.383 186 S HA -0.132 4.338 4.470 0.000 0.000 0.227 186 S C 1.848 176.326 174.600 -0.202 0.000 1.026 186 S CA 1.330 59.412 58.200 -0.197 0.000 0.981 186 S CB -0.216 62.879 63.200 -0.175 0.000 0.818 186 S HN 0.441 nan 8.310 nan 0.000 0.472 187 K N 0.746 121.017 120.400 -0.216 0.000 2.103 187 K HA 0.174 4.494 4.320 0.000 0.000 0.204 187 K C 1.695 178.259 176.600 -0.060 0.000 1.052 187 K CA 0.811 56.986 56.287 -0.186 0.000 0.945 187 K CB -0.814 31.506 32.500 -0.300 0.000 0.722 187 K HN 0.504 nan 8.250 nan 0.000 0.443 188 F N 1.576 121.431 119.950 -0.158 0.000 2.102 188 F HA -0.229 4.298 4.527 0.000 0.000 0.298 188 F C 2.482 178.192 175.800 -0.150 0.000 1.105 188 F CA 1.290 59.221 58.000 -0.114 0.000 1.239 188 F CB -0.426 38.509 39.000 -0.108 0.000 0.991 188 F HN 0.023 nan 8.300 nan 0.000 0.474 189 A N 0.306 123.074 122.820 -0.087 0.000 1.917 189 A HA -0.219 4.101 4.320 0.000 0.000 0.219 189 A C 2.199 179.642 177.584 -0.236 0.000 1.182 189 A CA 1.734 53.524 52.037 -0.411 0.000 0.633 189 A CB -1.195 17.202 19.000 -1.005 0.000 0.819 189 A HN 0.429 nan 8.150 nan 0.000 0.448 190 L N -0.728 120.489 121.223 -0.011 0.000 2.042 190 L HA -0.215 4.125 4.340 0.000 0.000 0.210 190 L C 2.497 179.580 176.870 0.355 0.000 1.076 190 L CA 1.724 56.769 54.840 0.342 0.000 0.749 190 L CB -0.588 41.588 42.059 0.195 0.000 0.893 190 L HN 0.441 nan 8.230 nan 0.000 0.432 191 D N 0.084 120.562 120.400 0.130 0.000 2.077 191 D HA -0.136 4.504 4.640 0.000 0.000 0.196 191 D C 2.088 178.453 176.300 0.107 0.000 0.986 191 D CA 1.544 55.593 54.000 0.083 0.000 0.829 191 D CB -0.285 40.479 40.800 -0.059 0.000 0.983 191 D HN 0.184 nan 8.370 nan 0.000 0.453 192 G N -0.153 108.691 108.800 0.073 0.000 2.599 192 G HA2 -0.340 3.621 3.960 0.000 0.000 0.219 192 G HA3 -0.340 3.621 3.960 0.000 0.000 0.219 192 G C 1.722 176.675 174.900 0.089 0.000 1.193 192 G CA 1.078 46.214 45.100 0.060 0.000 0.778 192 G HN 0.392 nan 8.290 nan 0.000 0.589 193 F N 0.260 120.232 119.950 0.036 0.000 2.060 193 F HA 0.128 4.655 4.527 0.000 0.000 0.295 193 F C 2.442 178.181 175.800 -0.101 0.000 1.120 193 F CA 1.479 59.475 58.000 -0.006 0.000 1.205 193 F CB -0.148 38.922 39.000 0.116 0.000 0.986 193 F HN 0.112 nan 8.300 nan 0.000 0.470 194 F N -0.040 120.042 119.950 0.220 0.000 2.259 194 F HA -0.131 4.396 4.527 0.000 0.000 0.298 194 F C 2.596 178.339 175.800 -0.096 0.000 1.088 194 F CA 1.358 59.397 58.000 0.064 0.000 1.358 194 F CB -0.892 38.212 39.000 0.172 0.000 1.040 194 F HN -0.141 nan 8.300 nan 0.000 0.505 195 S N -0.920 114.840 115.700 0.099 0.000 2.423 195 S HA -0.194 4.276 4.470 0.000 0.000 0.231 195 S C 2.238 176.782 174.600 -0.093 0.000 1.014 195 S CA 1.259 59.464 58.200 0.008 0.000 0.965 195 S CB -0.426 62.787 63.200 0.022 0.000 0.785 195 S HN 0.387 nan 8.310 nan 0.000 0.495 196 S N 2.095 117.692 115.700 -0.171 0.000 2.345 196 S HA -0.032 4.438 4.470 0.000 0.000 0.219 196 S C 1.983 176.367 174.600 -0.359 0.000 1.031 196 S CA 1.143 59.192 58.200 -0.251 0.000 0.984 196 S CB -0.504 62.525 63.200 -0.284 0.000 0.874 196 S HN 0.631 nan 8.310 nan 0.000 0.451 197 I N -0.179 120.064 120.570 -0.544 0.000 2.361 197 I HA -0.064 4.106 4.170 0.000 0.000 0.251 197 I C 2.526 178.184 176.117 -0.764 0.000 1.133 197 I CA 1.399 62.272 61.300 -0.712 0.000 1.413 197 I CB -0.538 36.925 38.000 -0.894 0.000 1.073 197 I HN 0.220 nan 8.210 nan 0.000 0.424 198 R N 1.814 122.051 120.500 -0.438 0.000 2.103 198 R HA -0.196 4.145 4.340 0.000 0.000 0.242 198 R C 2.267 178.482 176.300 -0.143 0.000 1.142 198 R CA 1.990 57.953 56.100 -0.227 0.000 0.960 198 R CB -0.132 30.128 30.300 -0.066 0.000 0.858 198 R HN 0.446 nan 8.270 nan 0.000 0.439 199 K N 0.028 120.335 120.400 -0.154 0.000 2.097 199 K HA -0.126 4.194 4.320 0.000 0.000 0.205 199 K C 2.043 178.571 176.600 -0.120 0.000 1.050 199 K CA 1.625 57.845 56.287 -0.112 0.000 0.938 199 K CB -0.006 32.425 32.500 -0.115 0.000 0.718 199 K HN 0.329 nan 8.250 nan 0.000 0.442 200 E N -0.163 119.938 120.200 -0.166 0.000 2.077 200 E HA -0.183 4.167 4.350 0.000 0.000 0.193 200 E C 1.869 178.518 176.600 0.082 0.000 0.989 200 E CA 1.104 57.448 56.400 -0.094 0.000 0.800 200 E CB -0.066 29.551 29.700 -0.140 0.000 0.746 200 E HN 0.299 nan 8.360 nan 0.000 0.452 201 Y N 0.696 120.957 120.300 -0.065 0.000 2.224 201 Y HA -0.170 4.380 4.550 0.000 0.000 0.289 201 Y C 2.749 178.626 175.900 -0.039 0.000 1.146 201 Y CA 0.829 58.905 58.100 -0.040 0.000 1.182 201 Y CB -1.177 37.273 38.460 -0.016 0.000 0.983 201 Y HN 0.016 nan 8.280 nan 0.000 0.524 202 S N -0.002 115.768 115.700 0.117 0.000 2.387 202 S HA -0.148 4.323 4.470 0.000 0.000 0.230 202 S C 2.134 176.737 174.600 0.004 0.000 1.035 202 S CA 1.853 60.079 58.200 0.044 0.000 1.014 202 S CB -0.699 62.508 63.200 0.013 0.000 0.836 202 S HN 0.326 nan 8.310 nan 0.000 0.466 203 V N 0.268 120.167 119.914 -0.025 0.000 2.992 203 V HA 0.236 4.356 4.120 0.000 0.000 0.250 203 V C 1.798 177.874 176.094 -0.030 0.000 1.090 203 V CA 1.337 63.601 62.300 -0.060 0.000 1.101 203 V CB -0.357 31.376 31.823 -0.150 0.000 0.743 203 V HN 0.599 nan 8.190 nan 0.000 0.468 204 S N -0.307 115.393 115.700 -0.001 0.000 2.634 204 S HA 0.285 4.755 4.470 0.000 0.000 0.221 204 S C 0.884 175.478 174.600 -0.010 0.000 0.952 204 S CA 0.016 58.215 58.200 -0.001 0.000 0.930 204 S CB -0.460 62.750 63.200 0.016 0.000 0.780 204 S HN 0.669 nan 8.310 nan 0.000 0.498 205 R N -0.139 120.360 120.500 -0.002 0.000 3.422 205 R HA -0.100 4.241 4.340 0.000 0.000 0.267 205 R C -1.152 175.125 176.300 -0.039 0.000 1.074 205 R CA 0.488 56.581 56.100 -0.012 0.000 0.718 205 R CB -2.465 27.826 30.300 -0.015 0.000 1.157 205 R HN 0.371 nan 8.270 nan 0.000 0.440 206 V N 1.773 121.653 119.914 -0.057 0.000 2.364 206 V HA 0.115 4.235 4.120 0.000 0.000 0.272 206 V C 0.812 176.844 176.094 -0.102 0.000 1.036 206 V CA -0.482 61.717 62.300 -0.168 0.000 0.880 206 V CB 1.462 33.009 31.823 -0.461 0.000 0.991 206 V HN 0.289 nan 8.190 nan 0.000 0.460 207 N N 4.335 122.986 118.700 -0.082 0.000 3.052 207 N HA 0.151 4.891 4.740 0.000 0.000 0.302 207 N C -0.611 174.887 175.510 -0.020 0.000 1.332 207 N CA 0.095 53.129 53.050 -0.028 0.000 1.129 207 N CB 1.203 39.676 38.487 -0.022 0.000 1.436 207 N HN 0.389 nan 8.380 nan 0.000 0.536 208 V N 1.028 120.937 119.914 -0.009 0.000 2.378 208 V HA 0.215 4.335 4.120 0.000 0.000 0.288 208 V C 0.452 176.633 176.094 0.144 0.000 1.016 208 V CA -0.880 61.444 62.300 0.040 0.000 0.840 208 V CB 1.554 33.367 31.823 -0.016 0.000 0.994 208 V HN 0.340 nan 8.190 nan 0.000 0.431 209 S N 6.110 121.873 115.700 0.104 0.000 2.601 209 S HA 0.752 5.223 4.470 0.000 0.000 0.271 209 S C -0.548 174.120 174.600 0.114 0.000 1.305 209 S CA -0.526 57.735 58.200 0.102 0.000 1.022 209 S CB 1.101 64.337 63.200 0.060 0.000 0.940 209 S HN 0.510 nan 8.310 nan 0.000 0.525 210 I N 1.591 122.218 120.570 0.095 0.000 2.478 210 I HA 0.301 4.471 4.170 0.000 0.000 0.287 210 I C -0.666 175.458 176.117 0.013 0.000 1.042 210 I CA -0.477 60.867 61.300 0.073 0.000 1.067 210 I CB 2.374 40.453 38.000 0.131 0.000 1.233 210 I HN 0.609 nan 8.210 nan 0.000 0.431 211 T N 6.901 121.434 114.554 -0.035 0.000 2.809 211 T HA 0.429 4.779 4.350 0.000 0.000 0.296 211 T C -0.569 174.069 174.700 -0.104 0.000 1.015 211 T CA -0.339 61.721 62.100 -0.066 0.000 0.954 211 T CB 1.165 69.994 68.868 -0.065 0.000 0.950 211 T HN 0.233 nan 8.240 nan 0.000 0.450 212 L N 4.393 125.553 121.223 -0.104 0.000 2.264 212 L HA 0.532 4.872 4.340 0.000 0.000 0.289 212 L C -0.687 176.097 176.870 -0.143 0.000 1.044 212 L CA -0.358 54.416 54.840 -0.110 0.000 0.807 212 L CB 0.168 42.186 42.059 -0.068 0.000 1.192 212 L HN 0.717 nan 8.230 nan 0.000 0.425 213 C N 4.955 124.188 119.300 -0.113 0.000 2.255 213 C HA 0.546 5.006 4.460 0.000 0.000 0.326 213 C C 0.080 175.040 174.990 -0.050 0.000 1.258 213 C CA -1.080 57.874 59.018 -0.107 0.000 1.676 213 C CB 0.446 28.139 27.740 -0.078 0.000 2.314 213 C HN 0.542 nan 8.230 nan 0.000 0.509 214 V N 5.961 125.852 119.914 -0.038 0.000 2.294 214 V HA 0.364 4.484 4.120 0.000 0.000 0.272 214 V C -0.079 176.101 176.094 0.143 0.000 1.027 214 V CA -0.041 62.306 62.300 0.079 0.000 0.823 214 V CB 0.305 32.245 31.823 0.196 0.000 1.030 214 V HN 0.709 nan 8.190 nan 0.000 0.457 215 L N 4.048 125.346 121.223 0.125 0.000 2.329 215 L HA 0.785 5.125 4.340 0.000 0.000 0.279 215 L C 1.060 178.003 176.870 0.122 0.000 1.014 215 L CA -0.387 54.542 54.840 0.149 0.000 0.814 215 L CB 1.536 43.677 42.059 0.137 0.000 1.257 215 L HN 0.637 nan 8.230 nan 0.000 0.424 216 G N 1.575 110.436 108.800 0.103 0.000 2.508 216 G HA2 0.347 4.307 3.960 0.000 0.000 0.278 216 G HA3 0.347 4.307 3.960 0.000 0.000 0.278 216 G C -0.568 174.356 174.900 0.040 0.000 1.389 216 G CA -0.711 44.422 45.100 0.055 0.000 1.050 216 G HN 0.419 nan 8.290 nan 0.000 0.522 217 L N 0.335 121.561 121.223 0.005 0.000 2.513 217 L HA 0.255 4.595 4.340 0.000 0.000 0.272 217 L C -0.312 176.573 176.870 0.025 0.000 1.187 217 L CA 0.059 54.898 54.840 -0.002 0.000 0.895 217 L CB 0.107 42.153 42.059 -0.023 0.000 1.147 217 L HN 0.125 nan 8.230 nan 0.000 0.483 218 I N 4.230 124.823 120.570 0.038 0.000 2.530 218 I HA 0.223 4.393 4.170 0.000 0.000 0.297 218 I C 0.168 176.307 176.117 0.037 0.000 1.011 218 I CA -0.724 60.613 61.300 0.062 0.000 1.107 218 I CB 1.537 39.588 38.000 0.087 0.000 1.285 218 I HN 0.613 nan 8.210 nan 0.000 0.436 219 D N 2.203 122.628 120.400 0.042 0.000 2.652 219 D HA -0.037 4.603 4.640 0.000 0.000 0.247 219 D C 0.579 176.891 176.300 0.022 0.000 1.232 219 D CA -0.284 53.732 54.000 0.027 0.000 0.863 219 D CB -0.721 40.096 40.800 0.029 0.000 1.023 219 D HN 0.561 nan 8.370 nan 0.000 0.474 220 T N -3.794 110.771 114.554 0.018 0.000 2.918 220 T HA 0.056 4.406 4.350 0.000 0.000 0.302 220 T C 1.129 175.831 174.700 0.004 0.000 1.045 220 T CA -0.638 61.468 62.100 0.010 0.000 1.114 220 T CB 1.952 70.825 68.868 0.008 0.000 0.965 220 T HN 0.202 nan 8.240 nan 0.000 0.540 221 E N 1.461 121.662 120.200 0.001 0.000 2.086 221 E HA -0.220 4.130 4.350 0.000 0.000 0.200 221 E C 1.892 178.489 176.600 -0.005 0.000 1.012 221 E CA 2.001 58.400 56.400 -0.001 0.000 0.812 221 E CB -0.432 29.267 29.700 -0.003 0.000 0.743 221 E HN 0.860 nan 8.360 nan 0.000 0.453 222 T N 0.482 115.032 114.554 -0.006 0.000 2.708 222 T HA -0.166 4.184 4.350 0.000 0.000 0.266 222 T C 1.877 176.564 174.700 -0.022 0.000 1.037 222 T CA 1.466 63.559 62.100 -0.011 0.000 1.146 222 T CB -0.371 68.493 68.868 -0.006 0.000 0.865 222 T HN 0.350 nan 8.240 nan 0.000 0.435 223 A N 1.828 124.634 122.820 -0.023 0.000 1.877 223 A HA -0.061 4.259 4.320 0.000 0.000 0.216 223 A C 2.311 179.879 177.584 -0.027 0.000 1.186 223 A CA 1.424 53.439 52.037 -0.037 0.000 0.620 223 A CB -0.587 18.395 19.000 -0.029 0.000 0.822 223 A HN 0.293 nan 8.150 nan 0.000 0.443 224 M N -0.384 119.208 119.600 -0.012 0.000 2.213 224 M HA -0.076 4.404 4.480 0.000 0.000 0.263 224 M C 2.020 178.317 176.300 -0.005 0.000 1.062 224 M CA 1.389 56.687 55.300 -0.004 0.000 1.105 224 M CB -1.027 31.575 32.600 0.004 0.000 1.385 224 M HN 0.375 nan 8.290 nan 0.000 0.417 225 K N 0.315 120.709 120.400 -0.009 0.000 2.062 225 K HA 0.004 4.324 4.320 0.000 0.000 0.205 225 K C 1.870 178.460 176.600 -0.017 0.000 1.051 225 K CA 1.362 57.642 56.287 -0.010 0.000 0.941 225 K CB -0.049 32.445 32.500 -0.010 0.000 0.719 225 K HN 0.255 nan 8.250 nan 0.000 0.440 226 A N 0.875 123.678 122.820 -0.028 0.000 1.972 226 A HA -0.108 4.212 4.320 0.000 0.000 0.219 226 A C 2.027 179.590 177.584 -0.035 0.000 1.169 226 A CA 1.827 53.840 52.037 -0.040 0.000 0.635 226 A CB -0.380 18.580 19.000 -0.066 0.000 0.810 226 A HN 0.240 nan 8.150 nan 0.000 0.446 227 V N -1.814 118.084 119.914 -0.026 0.000 3.650 227 V HA 0.136 4.256 4.120 0.000 0.000 0.271 227 V C 0.908 177.006 176.094 0.006 0.000 1.281 227 V CA 0.388 62.679 62.300 -0.014 0.000 1.120 227 V CB -1.131 30.683 31.823 -0.015 0.000 0.856 227 V HN 0.533 nan 8.190 nan 0.000 0.443 228 S N 1.367 117.069 115.700 0.004 0.000 2.596 228 S HA 0.416 4.886 4.470 0.000 0.000 0.298 228 S C 1.467 176.070 174.600 0.005 0.000 1.255 228 S CA 0.576 58.782 58.200 0.010 0.000 1.083 228 S CB -0.001 63.202 63.200 0.004 0.000 0.837 228 S HN 2.087 nan 8.310 nan 0.000 0.499 229 G N 3.012 111.815 108.800 0.005 0.000 2.212 229 G HA2 -0.282 3.678 3.960 0.000 0.000 0.266 229 G HA3 -0.282 3.678 3.960 0.000 0.000 0.266 229 G C 0.465 175.363 174.900 -0.002 0.000 0.978 229 G CA 0.566 45.661 45.100 -0.009 0.000 0.632 229 G HN 0.768 nan 8.290 nan 0.000 0.537 230 I N -0.323 120.254 120.570 0.011 0.000 3.194 230 I HA 0.312 4.482 4.170 0.000 0.000 0.271 230 I C 1.159 177.297 176.117 0.036 0.000 1.150 230 I CA 0.825 62.135 61.300 0.016 0.000 1.440 230 I CB 0.561 38.566 38.000 0.009 0.000 1.276 230 I HN 0.307 nan 8.210 nan 0.000 0.457 231 V N -1.365 118.577 119.914 0.047 0.000 2.604 231 V HA 0.449 4.569 4.120 0.000 0.000 0.305 231 V C -0.763 175.409 176.094 0.130 0.000 1.043 231 V CA -0.435 61.909 62.300 0.073 0.000 0.888 231 V CB 1.565 33.414 31.823 0.044 0.000 0.995 231 V HN 0.252 nan 8.190 nan 0.000 0.429 232 H N 6.398 125.476 119.070 0.013 0.000 2.439 232 H HA 0.629 5.185 4.556 0.000 0.000 0.239 232 H C -0.872 174.465 175.328 0.015 0.000 1.432 232 H CA -0.477 55.578 56.048 0.012 0.000 1.373 232 H CB 0.625 30.395 29.762 0.013 0.000 1.463 232 H HN 0.734 nan 8.280 nan 0.000 0.530 233 M N 1.910 121.467 119.600 -0.071 0.000 2.631 233 M HA 0.211 4.691 4.480 0.000 0.000 0.288 233 M C -0.506 175.738 176.300 -0.094 0.000 1.260 233 M CA -0.998 54.245 55.300 -0.095 0.000 0.842 233 M CB 3.247 35.834 32.600 -0.022 0.000 1.743 233 M HN 0.414 nan 8.290 nan 0.000 0.461 234 Q N 0.881 120.630 119.800 -0.084 0.000 2.361 234 Q HA 0.445 4.785 4.340 0.000 0.000 0.276 234 Q C -0.671 175.306 176.000 -0.039 0.000 1.022 234 Q CA 0.024 55.790 55.803 -0.062 0.000 0.898 234 Q CB 0.881 29.584 28.738 -0.059 0.000 1.246 234 Q HN 0.637 nan 8.270 nan 0.000 0.410 235 A N 1.574 124.379 122.820 -0.025 0.000 2.331 235 A HA 0.740 5.060 4.320 0.000 0.000 0.320 235 A C -0.763 176.823 177.584 0.003 0.000 1.138 235 A CA -0.542 51.490 52.037 -0.007 0.000 0.790 235 A CB 1.262 20.265 19.000 0.004 0.000 1.206 235 A HN 0.765 nan 8.150 nan 0.000 0.470 236 A N 3.201 126.030 122.820 0.015 0.000 2.351 236 A HA 0.720 5.041 4.320 0.000 0.000 0.257 236 A C -2.604 175.055 177.584 0.124 0.000 1.087 236 A CA -1.469 50.599 52.037 0.050 0.000 0.798 236 A CB -0.299 18.706 19.000 0.009 0.000 1.033 236 A HN 0.548 nan 8.150 nan 0.000 0.488 237 P HA 0.175 nan 4.420 nan 0.000 0.276 237 P C 0.194 177.570 177.300 0.127 0.000 1.230 237 P CA -0.361 62.810 63.100 0.118 0.000 0.776 237 P CB 0.783 32.546 31.700 0.105 0.000 0.888 238 K N 2.112 122.562 120.400 0.083 0.000 2.209 238 K HA -0.180 4.140 4.320 0.000 0.000 0.204 238 K C 0.884 177.517 176.600 0.055 0.000 1.048 238 K CA 1.516 57.840 56.287 0.060 0.000 0.940 238 K CB -0.318 32.206 32.500 0.039 0.000 0.729 238 K HN 0.173 nan 8.250 nan 0.000 0.451 239 E N 1.608 121.855 120.200 0.079 0.000 2.031 239 E HA -0.189 4.161 4.350 0.000 0.000 0.193 239 E C 2.027 178.724 176.600 0.162 0.000 0.994 239 E CA 1.666 58.149 56.400 0.139 0.000 0.800 239 E CB -0.082 29.693 29.700 0.124 0.000 0.752 239 E HN 0.542 nan 8.360 nan 0.000 0.447 240 E N -0.167 120.061 120.200 0.046 0.000 2.107 240 E HA -0.159 4.192 4.350 0.000 0.000 0.191 240 E C 1.988 178.361 176.600 -0.378 0.000 0.982 240 E CA 0.888 57.227 56.400 -0.102 0.000 0.809 240 E CB -0.108 29.584 29.700 -0.012 0.000 0.756 240 E HN 0.332 nan 8.360 nan 0.000 0.459 241 C N 0.505 119.569 119.300 -0.395 0.000 2.398 241 C HA -0.142 4.318 4.460 0.000 0.000 0.276 241 C C 2.853 177.621 174.990 -0.370 0.000 1.222 241 C CA 1.566 60.203 59.018 -0.636 0.000 1.746 241 C CB -1.143 26.503 27.740 -0.157 0.000 2.039 241 C HN 0.598 nan 8.230 nan 0.000 0.470 242 A N -0.046 122.679 122.820 -0.159 0.000 1.877 242 A HA -0.109 4.212 4.320 0.000 0.000 0.216 242 A C 2.090 179.573 177.584 -0.168 0.000 1.186 242 A CA 1.877 53.874 52.037 -0.067 0.000 0.620 242 A CB -0.889 18.172 19.000 0.102 0.000 0.822 242 A HN 0.610 nan 8.150 nan 0.000 0.443 243 L N -0.130 120.892 121.223 -0.335 0.000 2.083 243 L HA -0.134 4.206 4.340 0.000 0.000 0.209 243 L C 2.114 178.704 176.870 -0.466 0.000 1.083 243 L CA 2.124 56.612 54.840 -0.586 0.000 0.752 243 L CB -0.718 40.896 42.059 -0.743 0.000 0.899 243 L HN 0.362 nan 8.230 nan 0.000 0.433 244 E N -0.449 119.488 120.200 -0.438 0.000 2.152 244 E HA -0.132 4.218 4.350 0.000 0.000 0.192 244 E C 2.351 178.776 176.600 -0.291 0.000 0.983 244 E CA 1.170 57.339 56.400 -0.386 0.000 0.818 244 E CB -0.206 29.220 29.700 -0.458 0.000 0.758 244 E HN 0.551 nan 8.360 nan 0.000 0.467 245 I N 0.777 121.193 120.570 -0.258 0.000 2.179 245 I HA -0.277 3.893 4.170 0.000 0.000 0.242 245 I C 2.356 178.379 176.117 -0.157 0.000 1.088 245 I CA 1.026 62.222 61.300 -0.173 0.000 1.357 245 I CB -0.256 37.667 38.000 -0.129 0.000 1.051 245 I HN 0.024 nan 8.210 nan 0.000 0.409 246 I N 0.532 120.995 120.570 -0.179 0.000 2.226 246 I HA -0.302 3.868 4.170 0.000 0.000 0.245 246 I C 2.478 178.490 176.117 -0.176 0.000 1.100 246 I CA 1.524 62.740 61.300 -0.139 0.000 1.374 246 I CB -0.384 37.542 38.000 -0.123 0.000 1.057 246 I HN 0.136 nan 8.210 nan 0.000 0.413 247 K N 0.673 120.838 120.400 -0.391 0.000 2.032 247 K HA -0.132 4.188 4.320 0.000 0.000 0.209 247 K C 2.226 178.750 176.600 -0.128 0.000 1.048 247 K CA 1.558 57.567 56.287 -0.463 0.000 0.927 247 K CB -0.623 31.476 32.500 -0.668 0.000 0.712 247 K HN 0.461 nan 8.250 nan 0.000 0.441 248 G N 0.929 109.649 108.800 -0.133 0.000 2.446 248 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 248 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 248 G C 1.603 176.482 174.900 -0.036 0.000 1.168 248 G CA 1.072 46.127 45.100 -0.076 0.000 0.771 248 G HN 0.428 nan 8.290 nan 0.000 0.551 249 G N 1.042 109.818 108.800 -0.039 0.000 2.418 249 G HA2 0.044 4.004 3.960 0.000 0.000 0.217 249 G HA3 0.044 4.004 3.960 0.000 0.000 0.217 249 G C 2.058 176.978 174.900 0.033 0.000 1.158 249 G CA 1.547 46.641 45.100 -0.010 0.000 0.771 249 G HN 0.670 nan 8.290 nan 0.000 0.545 250 A N 0.390 123.255 122.820 0.075 0.000 1.933 250 A HA 0.160 4.481 4.320 0.000 0.000 0.218 250 A C 2.233 179.884 177.584 0.112 0.000 1.175 250 A CA 0.968 53.086 52.037 0.135 0.000 0.628 250 A CB -0.291 18.895 19.000 0.309 0.000 0.814 250 A HN 0.356 nan 8.150 nan 0.000 0.444 251 L N -1.537 119.750 121.223 0.108 0.000 2.591 251 L HA 0.100 4.440 4.340 0.000 0.000 0.228 251 L C 0.509 177.406 176.870 0.045 0.000 1.133 251 L CA 0.004 54.892 54.840 0.080 0.000 0.880 251 L CB -0.158 41.952 42.059 0.085 0.000 1.033 251 L HN 0.398 nan 8.230 nan 0.000 0.450 252 R N -0.266 120.256 120.500 0.037 0.000 3.641 252 R HA -0.197 4.144 4.340 0.000 0.000 0.286 252 R C -0.133 176.179 176.300 0.020 0.000 1.153 252 R CA 0.383 56.500 56.100 0.029 0.000 0.775 252 R CB -2.124 28.196 30.300 0.034 0.000 1.215 252 R HN 0.503 nan 8.270 nan 0.000 0.474 253 Q N 0.515 120.318 119.800 0.005 0.000 2.288 253 Q HA 0.086 4.426 4.340 0.000 0.000 0.254 253 Q C 0.907 176.892 176.000 -0.025 0.000 0.932 253 Q CA -0.212 55.586 55.803 -0.008 0.000 0.902 253 Q CB 0.881 29.605 28.738 -0.022 0.000 1.203 253 Q HN 0.232 nan 8.270 nan 0.000 0.415 254 E N 1.664 121.854 120.200 -0.017 0.000 2.077 254 E HA -0.138 4.212 4.350 0.000 0.000 0.193 254 E C -0.273 176.284 176.600 -0.072 0.000 0.989 254 E CA 1.051 57.439 56.400 -0.020 0.000 0.800 254 E CB 0.309 30.014 29.700 0.009 0.000 0.746 254 E HN 0.530 nan 8.360 nan 0.000 0.452 255 E N 0.170 120.291 120.200 -0.132 0.000 2.317 255 E HA 0.447 4.797 4.350 0.000 0.000 0.270 255 E C -1.344 174.984 176.600 -0.454 0.000 0.885 255 E CA -0.536 55.679 56.400 -0.308 0.000 0.760 255 E CB 3.123 32.606 29.700 -0.361 0.000 1.227 255 E HN -0.175 nan 8.360 nan 0.000 0.434 256 V N 2.459 122.054 119.914 -0.532 0.000 2.604 256 V HA 0.416 4.536 4.120 0.000 0.000 0.305 256 V C -1.412 174.350 176.094 -0.554 0.000 1.043 256 V CA -0.743 61.302 62.300 -0.425 0.000 0.888 256 V CB 1.112 32.817 31.823 -0.197 0.000 0.995 256 V HN 0.563 nan 8.190 nan 0.000 0.429 257 Y N 3.656 123.986 120.300 0.051 0.000 2.376 257 Y HA 0.678 5.228 4.550 0.000 0.000 0.340 257 Y C -0.803 175.184 175.900 0.145 0.000 0.965 257 Y CA -0.765 57.378 58.100 0.072 0.000 1.078 257 Y CB 1.923 40.407 38.460 0.039 0.000 1.193 257 Y HN 0.630 nan 8.280 nan 0.000 0.452 258 Y N 2.295 122.670 120.300 0.125 0.000 2.362 258 Y HA 0.470 5.020 4.550 0.000 0.000 0.326 258 Y C -1.630 174.304 175.900 0.057 0.000 1.083 258 Y CA -0.774 57.362 58.100 0.060 0.000 1.073 258 Y CB 1.671 40.140 38.460 0.015 0.000 1.211 258 Y HN 0.817 nan 8.280 nan 0.000 0.433 259 D N 1.551 121.714 120.400 -0.394 0.000 2.654 259 D HA 0.298 4.938 4.640 0.000 0.000 0.231 259 D C -0.162 175.927 176.300 -0.351 0.000 1.239 259 D CA -0.366 53.474 54.000 -0.267 0.000 0.790 259 D CB 2.176 42.930 40.800 -0.077 0.000 1.480 259 D HN 0.321 nan 8.370 nan 0.000 0.442 260 S N 0.040 115.602 115.700 -0.231 0.000 2.419 260 S HA -0.017 4.453 4.470 0.000 0.000 0.233 260 S C 0.777 175.287 174.600 -0.150 0.000 1.016 260 S CA 0.701 58.790 58.200 -0.185 0.000 0.974 260 S CB -0.115 63.020 63.200 -0.109 0.000 0.786 260 S HN 0.390 nan 8.310 nan 0.000 0.492 261 S N 0.017 115.648 115.700 -0.116 0.000 2.454 261 S HA 0.495 4.965 4.470 0.000 0.000 0.306 261 S C 0.640 175.166 174.600 -0.123 0.000 1.100 261 S CA -0.743 57.403 58.200 -0.091 0.000 1.087 261 S CB 0.729 63.932 63.200 0.005 0.000 1.019 261 S HN 0.265 nan 8.310 nan 0.000 0.480 262 L N 3.795 124.877 121.223 -0.236 0.000 2.341 262 L HA 0.104 4.444 4.340 0.000 0.000 0.214 262 L C 1.507 178.249 176.870 -0.212 0.000 1.115 262 L CA 0.512 55.186 54.840 -0.276 0.000 0.820 262 L CB -0.197 41.638 42.059 -0.372 0.000 0.944 262 L HN 0.743 nan 8.230 nan 0.000 0.452 263 W N 0.324 121.597 121.300 -0.045 0.000 2.358 263 W HA -0.172 4.488 4.660 0.000 0.000 0.303 263 W C 2.609 179.098 176.519 -0.049 0.000 1.208 263 W CA 0.877 58.196 57.345 -0.043 0.000 1.274 263 W CB -0.502 28.939 29.460 -0.032 0.000 1.138 263 W HN -0.005 nan 8.180 nan 0.000 0.515 264 T N -0.228 114.434 114.554 0.181 0.000 2.708 264 T HA -0.248 4.103 4.350 0.000 0.000 0.266 264 T C 1.815 176.527 174.700 0.020 0.000 1.037 264 T CA 2.357 64.513 62.100 0.093 0.000 1.146 264 T CB -0.872 68.042 68.868 0.077 0.000 0.865 264 T HN 0.290 nan 8.240 nan 0.000 0.435 265 T N 0.723 115.264 114.554 -0.022 0.000 2.867 265 T HA 0.027 4.377 4.350 0.000 0.000 0.268 265 T C 1.952 176.548 174.700 -0.174 0.000 1.057 265 T CA 0.578 62.615 62.100 -0.106 0.000 1.136 265 T CB -0.581 68.251 68.868 -0.061 0.000 0.874 265 T HN 0.097 nan 8.240 nan 0.000 0.466 266 L N 0.409 121.597 121.223 -0.058 0.000 2.046 266 L HA 0.171 4.511 4.340 0.000 0.000 0.208 266 L C 2.473 179.316 176.870 -0.045 0.000 1.077 266 L CA 1.483 56.310 54.840 -0.021 0.000 0.747 266 L CB -0.485 41.652 42.059 0.131 0.000 0.896 266 L HN 0.286 nan 8.230 nan 0.000 0.432 267 L N -0.795 120.420 121.223 -0.013 0.000 2.558 267 L HA -0.010 4.330 4.340 0.000 0.000 0.225 267 L C 1.884 178.718 176.870 -0.060 0.000 1.128 267 L CA 0.206 55.032 54.840 -0.022 0.000 0.868 267 L CB -0.159 41.905 42.059 0.009 0.000 1.006 267 L HN 0.319 nan 8.230 nan 0.000 0.454 268 I N -3.470 117.027 120.570 -0.121 0.000 3.728 268 I HA 0.073 4.243 4.170 0.000 0.000 0.307 268 I C 0.879 176.882 176.117 -0.190 0.000 1.276 268 I CA -0.191 61.032 61.300 -0.128 0.000 1.285 268 I CB -0.222 37.725 38.000 -0.089 0.000 1.038 268 I HN 0.009 nan 8.210 nan 0.000 0.445 269 R N 2.776 123.114 120.500 -0.270 0.000 2.594 269 R HA 0.210 4.550 4.340 0.000 0.000 0.272 269 R C -0.326 175.935 176.300 -0.065 0.000 1.074 269 R CA 0.010 55.999 56.100 -0.185 0.000 1.105 269 R CB 0.362 30.547 30.300 -0.191 0.000 1.008 269 R HN 0.304 nan 8.270 nan 0.000 0.472 270 N N 2.705 121.398 118.700 -0.012 0.000 2.746 270 N HA 0.191 4.931 4.740 0.000 0.000 0.250 270 N C -2.082 173.437 175.510 0.015 0.000 1.146 270 N CA -1.641 51.411 53.050 0.004 0.000 0.828 270 N CB 1.141 39.638 38.487 0.017 0.000 1.158 270 N HN 0.266 nan 8.380 nan 0.000 0.519 271 P HA -0.043 nan 4.420 nan 0.000 0.218 271 P C 1.046 178.354 177.300 0.012 0.000 1.149 271 P CA 0.809 63.910 63.100 0.001 0.000 0.817 271 P CB 0.405 32.097 31.700 -0.013 0.000 0.785 272 S N -0.338 115.372 115.700 0.017 0.000 2.359 272 S HA -0.200 4.271 4.470 0.000 0.000 0.224 272 S C 2.058 176.690 174.600 0.052 0.000 1.035 272 S CA 1.341 59.558 58.200 0.028 0.000 1.018 272 S CB -0.612 62.603 63.200 0.025 0.000 0.876 272 S HN 0.183 nan 8.310 nan 0.000 0.448 273 R N 1.280 121.813 120.500 0.056 0.000 2.075 273 R HA -0.058 4.283 4.340 0.000 0.000 0.232 273 R C 1.988 178.347 176.300 0.098 0.000 1.126 273 R CA 1.148 57.294 56.100 0.078 0.000 0.963 273 R CB -0.081 30.257 30.300 0.064 0.000 0.858 273 R HN 0.124 nan 8.270 nan 0.000 0.435 274 K N 0.661 121.109 120.400 0.080 0.000 2.032 274 K HA -0.159 4.161 4.320 0.000 0.000 0.209 274 K C 2.127 178.805 176.600 0.130 0.000 1.048 274 K CA 1.554 57.897 56.287 0.093 0.000 0.927 274 K CB -0.374 32.156 32.500 0.050 0.000 0.712 274 K HN 0.321 nan 8.250 nan 0.000 0.441 275 I N 1.090 121.712 120.570 0.088 0.000 2.252 275 I HA -0.250 3.920 4.170 0.000 0.000 0.245 275 I C 2.505 178.721 176.117 0.166 0.000 1.102 275 I CA 0.786 62.153 61.300 0.111 0.000 1.385 275 I CB -0.200 37.824 38.000 0.040 0.000 1.064 275 I HN 0.078 nan 8.210 nan 0.000 0.414 276 L N 0.549 121.850 121.223 0.130 0.000 2.017 276 L HA -0.246 4.094 4.340 0.000 0.000 0.208 276 L C 2.529 179.545 176.870 0.243 0.000 1.073 276 L CA 1.859 56.776 54.840 0.129 0.000 0.745 276 L CB -0.317 41.841 42.059 0.166 0.000 0.894 276 L HN 0.319 nan 8.230 nan 0.000 0.432 277 E N -0.827 119.546 120.200 0.288 0.000 2.106 277 E HA -0.274 4.076 4.350 0.000 0.000 0.192 277 E C 1.931 178.701 176.600 0.283 0.000 0.984 277 E CA 1.291 57.883 56.400 0.320 0.000 0.806 277 E CB -0.178 29.645 29.700 0.205 0.000 0.750 277 E HN 0.430 nan 8.360 nan 0.000 0.458 278 F N 1.426 121.437 119.950 0.102 0.000 2.171 278 F HA -0.173 4.354 4.527 0.000 0.000 0.300 278 F C 1.818 177.648 175.800 0.050 0.000 1.090 278 F CA 1.226 59.268 58.000 0.069 0.000 1.293 278 F CB -0.009 39.016 39.000 0.042 0.000 1.013 278 F HN -0.083 nan 8.300 nan 0.000 0.486 279 L N -1.224 120.033 121.223 0.056 0.000 2.093 279 L HA -0.241 4.099 4.340 0.000 0.000 0.208 279 L C 2.276 179.043 176.870 -0.172 0.000 1.085 279 L CA 1.361 56.125 54.840 -0.127 0.000 0.755 279 L CB -1.005 40.957 42.059 -0.163 0.000 0.904 279 L HN 0.159 nan 8.230 nan 0.000 0.435 280 Y N 0.037 120.338 120.300 0.003 0.000 2.242 280 Y HA -0.232 4.319 4.550 0.000 0.000 0.291 280 Y C 2.975 178.931 175.900 0.093 0.000 1.137 280 Y CA 1.401 59.522 58.100 0.035 0.000 1.181 280 Y CB -0.123 38.388 38.460 0.085 0.000 0.989 280 Y HN 0.278 nan 8.280 nan 0.000 0.527 281 S N -1.706 114.103 115.700 0.182 0.000 2.478 281 S HA -0.101 4.369 4.470 0.000 0.000 0.222 281 S C 1.865 176.450 174.600 -0.024 0.000 1.008 281 S CA 0.773 59.052 58.200 0.132 0.000 0.928 281 S CB -0.884 62.351 63.200 0.058 0.000 0.781 281 S HN 0.501 nan 8.310 nan 0.000 0.518 282 T N -0.079 114.346 114.554 -0.215 0.000 2.904 282 T HA 0.034 4.384 4.350 0.000 0.000 0.267 282 T C 1.937 176.564 174.700 -0.122 0.000 1.059 282 T CA 1.300 63.244 62.100 -0.260 0.000 1.137 282 T CB -0.805 67.795 68.868 -0.447 0.000 0.879 282 T HN 0.322 nan 8.240 nan 0.000 0.467 283 S N 0.694 116.334 115.700 -0.099 0.000 2.368 283 S HA -0.015 4.456 4.470 0.000 0.000 0.225 283 S C 1.670 176.213 174.600 -0.095 0.000 1.030 283 S CA 1.040 59.175 58.200 -0.109 0.000 0.999 283 S CB -0.622 62.489 63.200 -0.148 0.000 0.844 283 S HN 0.641 nan 8.310 nan 0.000 0.459 284 Y N 1.853 122.137 120.300 -0.027 0.000 2.242 284 Y HA 0.003 4.553 4.550 0.000 0.000 0.291 284 Y C 1.563 177.445 175.900 -0.030 0.000 1.137 284 Y CA 0.404 58.493 58.100 -0.017 0.000 1.181 284 Y CB -0.097 38.359 38.460 -0.007 0.000 0.989 284 Y HN 0.179 nan 8.280 nan 0.000 0.527 285 N N 0.000 118.764 118.700 0.106 0.000 1.763 285 N HA 0.000 4.740 4.740 0.000 0.000 0.220 285 N CA 0.000 53.074 53.050 0.040 0.000 0.885 285 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 285 N HN 0.000 nan 8.380 nan 0.000 0.667