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 1zm1_1_B DATA FIRST_RESID 4 DATA SEQUENCE AKDFSGAELY TLEEVQYGKF EARXKXAAAS GTVSSXFLYQ NGSEIADGRP DATA SEQUENCE WVEVDIEVLG KNPGSFQSNI ITGKAGAQKT SEKHHAVSPA ADQAFHTYGL DATA SEQUENCE EWTPNYVRWT VDGQEVRKTE GGQVSNLTGT QGLRFNLWSS ESAAWVGQFD DATA SEQUENCE ESKLPLFQFI NWVKVYKYTP GQGEGGSDFT LDWTDNFDTF DGSRWGKGDW DATA SEQUENCE TFDGNRVDLT DKNIYSRDGX LILALTRKGQ ESF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.579 177.584 -0.009 0.000 1.274 4 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 4 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 5 K N 1.016 121.413 120.400 -0.006 0.000 2.090 5 K HA 0.392 4.712 4.320 -0.000 0.000 0.250 5 K C -0.578 175.995 176.600 -0.046 0.000 1.004 5 K CA -0.542 55.751 56.287 0.010 0.000 0.919 5 K CB 0.914 33.442 32.500 0.047 0.000 1.045 5 K HN 0.604 nan 8.250 nan 0.000 0.471 6 D N 0.131 120.464 120.400 -0.110 0.000 2.340 6 D HA 0.122 4.762 4.640 -0.000 0.000 0.220 6 D C -0.295 175.579 176.300 -0.710 0.000 1.039 6 D CA 0.556 54.301 54.000 -0.425 0.000 0.866 6 D CB -0.068 40.367 40.800 -0.607 0.000 0.913 6 D HN 0.224 nan 8.370 nan 0.000 0.523 7 F N -0.346 119.604 119.950 -0.000 0.000 2.603 7 F HA 0.466 4.993 4.527 -0.000 0.000 0.317 7 F C 0.324 176.109 175.800 -0.025 0.000 1.066 7 F CA -1.052 56.951 58.000 0.004 0.000 0.941 7 F CB 1.692 40.710 39.000 0.031 0.000 1.291 7 F HN -0.492 nan 8.300 nan 0.000 0.472 8 S N 0.165 115.966 115.700 0.167 0.000 2.473 8 S HA 0.765 5.235 4.470 -0.000 0.000 0.307 8 S C 0.077 174.701 174.600 0.040 0.000 1.094 8 S CA -0.718 57.519 58.200 0.062 0.000 1.070 8 S CB 1.628 64.845 63.200 0.027 0.000 1.019 8 S HN 0.937 nan 8.310 nan 0.000 0.480 9 G N 1.183 109.982 108.800 -0.000 0.000 3.119 9 G HA2 0.894 4.854 3.960 -0.000 0.000 0.206 9 G HA3 0.894 4.854 3.960 -0.000 0.000 0.206 9 G C -1.148 173.724 174.900 -0.048 0.000 1.313 9 G CA -0.601 44.493 45.100 -0.008 0.000 1.010 9 G HN 1.028 nan 8.290 nan 0.000 0.578 10 A N -1.040 121.758 122.820 -0.037 0.000 2.605 10 A HA 0.745 5.065 4.320 -0.000 0.000 0.294 10 A C -1.323 176.253 177.584 -0.014 0.000 1.062 10 A CA -0.393 51.602 52.037 -0.069 0.000 0.682 10 A CB 1.805 20.747 19.000 -0.096 0.000 1.278 10 A HN 0.746 nan 8.150 nan 0.000 0.410 11 E N 0.729 120.912 120.200 -0.029 0.000 2.290 11 E HA 0.551 4.901 4.350 -0.000 0.000 0.274 11 E C -2.135 174.571 176.600 0.177 0.000 0.889 11 E CA -0.602 55.862 56.400 0.106 0.000 0.760 11 E CB 1.792 31.540 29.700 0.079 0.000 1.206 11 E HN 0.752 nan 8.360 nan 0.000 0.419 12 L N 5.618 126.999 121.223 0.264 0.000 2.322 12 L HA 0.614 4.954 4.340 -0.000 0.000 0.281 12 L C -1.718 175.489 176.870 0.561 0.000 1.014 12 L CA -0.439 54.571 54.840 0.283 0.000 0.815 12 L CB 0.951 43.036 42.059 0.043 0.000 1.247 12 L HN 0.542 nan 8.230 nan 0.000 0.421 13 Y N 0.747 121.392 120.300 0.575 0.000 2.513 13 Y HA 0.692 5.242 4.550 -0.000 0.000 0.340 13 Y C -0.410 175.852 175.900 0.604 0.000 1.055 13 Y CA -0.957 57.474 58.100 0.552 0.000 1.020 13 Y CB 0.492 39.157 38.460 0.342 0.000 1.301 13 Y HN 0.709 nan 8.280 nan 0.000 0.453 14 T N 1.106 115.955 114.554 0.492 0.000 2.919 14 T HA 0.264 4.614 4.350 -0.000 0.000 0.302 14 T C 0.904 175.722 174.700 0.196 0.000 1.031 14 T CA -0.596 61.535 62.100 0.052 0.000 1.127 14 T CB 0.900 69.746 68.868 -0.037 0.000 0.952 14 T HN 0.854 nan 8.240 nan 0.000 0.540 15 L N 0.511 121.752 121.223 0.030 0.000 2.141 15 L HA 0.070 4.410 4.340 -0.000 0.000 0.209 15 L C 1.585 178.513 176.870 0.097 0.000 1.094 15 L CA 1.143 56.058 54.840 0.125 0.000 0.763 15 L CB -0.388 41.681 42.059 0.017 0.000 0.908 15 L HN 0.746 nan 8.230 nan 0.000 0.437 16 E N -0.034 120.180 120.200 0.023 0.000 2.280 16 E HA 0.360 4.709 4.350 -0.000 0.000 0.264 16 E C -0.531 176.123 176.600 0.091 0.000 1.064 16 E CA -0.423 56.000 56.400 0.038 0.000 0.900 16 E CB 1.179 30.877 29.700 -0.003 0.000 1.123 16 E HN 0.147 nan 8.360 nan 0.000 0.418 17 E N 0.302 120.555 120.200 0.088 0.000 2.343 17 E HA 0.498 4.847 4.350 -0.000 0.000 0.270 17 E C -1.121 175.558 176.600 0.131 0.000 0.895 17 E CA -0.808 55.659 56.400 0.111 0.000 0.767 17 E CB 2.461 32.199 29.700 0.064 0.000 1.248 17 E HN 0.301 nan 8.360 nan 0.000 0.440 18 V N -1.426 118.604 119.914 0.194 0.000 3.181 18 V HA 0.474 4.593 4.120 -0.000 0.000 0.308 18 V C -1.109 175.073 176.094 0.147 0.000 1.214 18 V CA -1.039 61.363 62.300 0.169 0.000 1.053 18 V CB 1.916 33.880 31.823 0.234 0.000 1.069 18 V HN 0.708 nan 8.190 nan 0.000 0.441 19 Q N 1.362 121.103 119.800 -0.100 0.000 2.372 19 Q HA 0.611 4.950 4.340 -0.000 0.000 0.259 19 Q C -1.487 174.032 176.000 -0.801 0.000 0.993 19 Q CA -0.390 55.049 55.803 -0.607 0.000 0.854 19 Q CB 0.569 28.867 28.738 -0.734 0.000 1.231 19 Q HN 0.867 nan 8.270 nan 0.000 0.462 20 Y N 0.623 120.229 120.300 -1.156 0.000 2.504 20 Y HA -0.221 4.329 4.550 -0.001 0.000 0.025 20 Y C 0.421 176.307 175.900 -0.024 0.000 1.700 20 Y CA -0.071 57.512 58.100 -0.862 0.000 1.420 20 Y CB -1.162 36.831 38.460 -0.777 0.000 2.066 20 Y HN 0.976 nan 8.280 nan 0.000 0.254 21 G N 0.740 109.724 108.800 0.306 0.000 2.359 21 G HA2 0.318 4.278 3.960 -0.000 0.000 0.303 21 G HA3 0.318 4.278 3.960 -0.000 0.000 0.303 21 G C -2.089 172.721 174.900 -0.149 0.000 1.293 21 G CA -0.509 44.708 45.100 0.196 0.000 0.964 21 G HN 0.687 nan 8.290 nan 0.000 0.531 22 K N -0.557 119.425 120.400 -0.697 0.000 2.324 22 K HA 0.784 5.103 4.320 -0.000 0.000 0.253 22 K C -1.563 174.523 176.600 -0.857 0.000 0.932 22 K CA -0.843 54.913 56.287 -0.886 0.000 0.799 22 K CB 1.129 32.799 32.500 -1.383 0.000 1.154 22 K HN 0.362 nan 8.250 nan 0.000 0.425 23 F N 2.076 122.013 119.950 -0.022 0.000 2.536 23 F HA 0.389 4.916 4.527 -0.000 0.000 0.322 23 F C -0.301 175.575 175.800 0.125 0.000 1.144 23 F CA -0.709 57.344 58.000 0.089 0.000 0.924 23 F CB 2.000 41.042 39.000 0.069 0.000 1.181 23 F HN 0.378 nan 8.300 nan 0.000 0.438 24 E N 1.773 122.192 120.200 0.366 0.000 2.256 24 E HA 0.872 5.222 4.350 -0.000 0.000 0.267 24 E C -1.211 175.593 176.600 0.341 0.000 0.892 24 E CA -1.391 55.216 56.400 0.346 0.000 0.775 24 E CB 2.755 32.711 29.700 0.426 0.000 1.207 24 E HN 0.646 nan 8.360 nan 0.000 0.420 25 A N 2.323 125.263 122.820 0.200 0.000 2.437 25 A HA 0.557 4.877 4.320 -0.000 0.000 0.293 25 A C -0.754 176.717 177.584 -0.188 0.000 1.038 25 A CA -0.721 51.363 52.037 0.078 0.000 0.708 25 A CB 1.394 20.628 19.000 0.389 0.000 1.251 25 A HN 0.513 nan 8.150 nan 0.000 0.409 31 A N 0.270 123.053 122.820 -0.062 0.000 2.513 31 A HA 1.082 5.402 4.320 -0.000 0.000 0.296 31 A C -0.490 177.047 177.584 -0.080 0.000 1.052 31 A CA 0.319 52.311 52.037 -0.074 0.000 0.714 31 A CB 0.897 19.869 19.000 -0.046 0.000 1.279 31 A HN 2.762 nan 8.150 nan 0.000 0.397 32 A N 0.816 123.578 122.820 -0.097 0.000 2.594 32 A HA 0.746 5.066 4.320 -0.000 0.000 0.296 32 A C -0.073 177.454 177.584 -0.096 0.000 1.056 32 A CA 0.232 52.206 52.037 -0.104 0.000 0.693 32 A CB 0.564 19.484 19.000 -0.134 0.000 1.278 32 A HN 2.123 nan 8.150 nan 0.000 0.408 33 S N 0.152 115.796 115.700 -0.094 0.000 2.593 33 S HA 0.398 4.868 4.470 -0.000 0.000 0.300 33 S C 1.576 176.175 174.600 -0.003 0.000 1.267 33 S CA 2.058 60.214 58.200 -0.073 0.000 1.065 33 S CB -0.050 63.109 63.200 -0.069 0.000 0.807 33 S HN 2.684 nan 8.310 nan 0.000 0.499 34 G N 2.955 111.728 108.800 -0.045 0.000 2.179 34 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.260 34 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.260 34 G C 0.265 175.059 174.900 -0.176 0.000 0.977 34 G CA 0.673 45.752 45.100 -0.036 0.000 0.641 34 G HN 1.452 nan 8.290 nan 0.000 0.533 35 T N -2.166 112.277 114.554 -0.186 0.000 2.944 35 T HA 0.735 5.085 4.350 -0.000 0.000 0.284 35 T C -0.350 174.045 174.700 -0.508 0.000 1.010 35 T CA -0.366 61.547 62.100 -0.312 0.000 1.025 35 T CB 2.833 71.607 68.868 -0.156 0.000 1.079 35 T HN 0.875 nan 8.240 nan 0.000 0.516 36 V N 1.700 121.214 119.914 -0.667 0.000 2.482 36 V HA 0.608 4.728 4.120 -0.000 0.000 0.295 36 V C -0.230 175.617 176.094 -0.412 0.000 1.026 36 V CA -0.780 61.089 62.300 -0.718 0.000 0.856 36 V CB 1.588 32.648 31.823 -1.273 0.000 1.001 36 V HN 1.084 nan 8.190 nan 0.000 0.424 37 S N 3.652 119.216 115.700 -0.227 0.000 2.498 37 S HA 0.845 5.315 4.470 -0.000 0.000 0.317 37 S C -0.217 174.367 174.600 -0.028 0.000 1.090 37 S CA -0.047 58.097 58.200 -0.093 0.000 1.089 37 S CB 1.183 64.321 63.200 -0.103 0.000 0.997 37 S HN 1.121 nan 8.310 nan 0.000 0.470 41 L N 3.154 124.323 121.223 -0.090 0.000 2.292 41 L HA 0.533 4.873 4.340 -0.000 0.000 0.284 41 L C -1.337 175.554 176.870 0.037 0.000 1.065 41 L CA -0.867 53.821 54.840 -0.253 0.000 0.806 41 L CB 1.480 43.280 42.059 -0.431 0.000 1.175 41 L HN 0.733 nan 8.230 nan 0.000 0.431 42 Y N 2.453 122.651 120.300 -0.170 0.000 2.470 42 Y HA 0.227 4.777 4.550 -0.000 0.000 0.341 42 Y C -0.467 175.359 175.900 -0.123 0.000 1.021 42 Y CA -0.882 57.189 58.100 -0.049 0.000 1.025 42 Y CB 1.882 40.409 38.460 0.111 0.000 1.266 42 Y HN 0.530 nan 8.280 nan 0.000 0.448 43 Q N 6.034 125.400 119.800 -0.724 0.000 2.456 43 Q HA 0.225 4.564 4.340 -0.000 0.000 0.234 43 Q C -0.546 174.914 176.000 -0.900 0.000 1.061 43 Q CA -0.275 55.169 55.803 -0.598 0.000 0.896 43 Q CB 0.221 28.688 28.738 -0.452 0.000 1.233 43 Q HN 0.798 nan 8.270 nan 0.000 0.506 44 N N 2.432 120.821 118.700 -0.518 0.000 2.356 44 N HA -0.047 4.692 4.740 -0.000 0.000 0.252 44 N C 0.590 175.867 175.510 -0.389 0.000 1.241 44 N CA 1.366 54.203 53.050 -0.355 0.000 0.861 44 N CB 0.243 38.645 38.487 -0.143 0.000 1.075 44 N HN 0.961 nan 8.380 nan 0.000 0.461 45 G N 1.192 109.769 108.800 -0.372 0.000 2.213 45 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.226 45 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.226 45 G C 0.949 175.587 174.900 -0.436 0.000 0.992 45 G CA 0.290 45.190 45.100 -0.333 0.000 0.632 45 G HN 0.572 nan 8.290 nan 0.000 0.511 46 S N 1.146 116.429 115.700 -0.694 0.000 2.419 46 S HA -0.098 4.372 4.470 -0.000 0.000 0.235 46 S C 2.103 176.111 174.600 -0.986 0.000 1.019 46 S CA 1.757 59.402 58.200 -0.925 0.000 0.982 46 S CB -0.181 62.087 63.200 -1.554 0.000 0.789 46 S HN 0.855 nan 8.310 nan 0.000 0.490 47 E N 1.145 120.880 120.200 -0.776 0.000 2.482 47 E HA -0.059 4.290 4.350 -0.000 0.000 0.196 47 E C 0.194 176.655 176.600 -0.232 0.000 1.047 47 E CA 0.265 56.344 56.400 -0.535 0.000 0.869 47 E CB -0.294 29.195 29.700 -0.352 0.000 0.836 47 E HN 0.323 nan 8.360 nan 0.000 0.520 48 I N 2.366 122.799 120.570 -0.228 0.000 2.452 48 I HA 0.084 4.254 4.170 -0.000 0.000 0.287 48 I C 0.556 176.631 176.117 -0.069 0.000 1.079 48 I CA -0.400 60.823 61.300 -0.129 0.000 1.387 48 I CB 0.591 38.511 38.000 -0.133 0.000 1.404 48 I HN 0.002 nan 8.210 nan 0.000 0.522 49 A N 5.753 128.558 122.820 -0.025 0.000 3.202 49 A HA 0.188 4.507 4.320 -0.000 0.000 0.258 49 A C 0.692 178.272 177.584 -0.006 0.000 1.572 49 A CA -0.401 51.641 52.037 0.008 0.000 1.241 49 A CB -0.842 18.173 19.000 0.025 0.000 1.127 49 A HN 0.727 nan 8.150 nan 0.000 0.648 50 D N -1.283 119.105 120.400 -0.021 0.000 2.440 50 D HA 0.293 4.933 4.640 -0.000 0.000 0.216 50 D C 1.015 177.306 176.300 -0.016 0.000 1.150 50 D CA 0.577 54.564 54.000 -0.021 0.000 0.832 50 D CB -0.038 40.742 40.800 -0.034 0.000 0.992 50 D HN 0.710 nan 8.370 nan 0.000 0.502 51 G N 1.377 110.173 108.800 -0.006 0.000 2.284 51 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.216 51 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.216 51 G C 0.485 175.384 174.900 -0.002 0.000 1.009 51 G CA -0.040 45.060 45.100 -0.001 0.000 0.625 51 G HN 0.664 nan 8.290 nan 0.000 0.501 52 R N 1.778 122.266 120.500 -0.020 0.000 2.811 52 R HA 0.409 4.749 4.340 -0.000 0.000 0.265 52 R C -2.212 174.082 176.300 -0.009 0.000 1.026 52 R CA -0.168 55.913 56.100 -0.031 0.000 1.142 52 R CB -0.008 30.250 30.300 -0.070 0.000 1.027 52 R HN 0.296 nan 8.270 nan 0.000 0.465 53 P HA 0.082 nan 4.420 nan 0.000 0.278 53 P C -1.075 176.251 177.300 0.044 0.000 1.266 53 P CA -0.594 62.530 63.100 0.040 0.000 0.807 53 P CB 0.645 32.364 31.700 0.032 0.000 1.094 54 W N 2.071 123.323 121.300 -0.079 0.000 2.433 54 W HA 0.439 5.099 4.660 -0.001 0.000 0.315 54 W C -1.860 174.592 176.519 -0.112 0.000 1.087 54 W CA -0.412 56.871 57.345 -0.104 0.000 1.205 54 W CB 1.419 30.837 29.460 -0.070 0.000 1.288 54 W HN -0.005 nan 8.180 nan 0.000 0.504 55 V N 5.851 125.781 119.914 0.027 0.000 2.443 55 V HA 0.410 4.530 4.120 -0.000 0.000 0.293 55 V C -0.596 175.486 176.094 -0.019 0.000 1.021 55 V CA -0.683 61.611 62.300 -0.009 0.000 0.848 55 V CB 1.631 33.371 31.823 -0.139 0.000 0.998 55 V HN 0.548 nan 8.190 nan 0.000 0.424 56 E N 3.352 123.609 120.200 0.096 0.000 2.400 56 E HA 0.601 4.951 4.350 -0.000 0.000 0.285 56 E C -2.293 174.369 176.600 0.104 0.000 1.005 56 E CA -0.453 56.050 56.400 0.171 0.000 0.816 56 E CB 2.626 32.644 29.700 0.529 0.000 1.220 56 E HN 0.388 nan 8.360 nan 0.000 0.426 57 V N 3.751 123.708 119.914 0.072 0.000 2.531 57 V HA 0.469 4.589 4.120 -0.000 0.000 0.301 57 V C -0.739 175.497 176.094 0.237 0.000 1.034 57 V CA -0.753 61.601 62.300 0.089 0.000 0.865 57 V CB 1.817 33.538 31.823 -0.169 0.000 0.995 57 V HN 0.613 nan 8.190 nan 0.000 0.424 58 D N 3.996 124.620 120.400 0.373 0.000 2.423 58 D HA 0.678 5.318 4.640 -0.000 0.000 0.235 58 D C -0.790 175.832 176.300 0.537 0.000 1.011 58 D CA -0.376 53.860 54.000 0.393 0.000 0.963 58 D CB 3.230 44.190 40.800 0.266 0.000 1.349 58 D HN 0.307 nan 8.370 nan 0.000 0.508 59 I N 1.054 121.863 120.570 0.398 0.000 2.529 59 I HA 0.150 4.319 4.170 -0.000 0.000 0.284 59 I C -0.925 175.326 176.117 0.223 0.000 1.088 59 I CA -0.315 61.205 61.300 0.366 0.000 1.062 59 I CB 1.776 39.857 38.000 0.136 0.000 1.218 59 I HN 0.088 nan 8.210 nan 0.000 0.442 60 E N 5.547 125.901 120.200 0.258 0.000 2.244 60 E HA 0.370 4.720 4.350 -0.000 0.000 0.260 60 E C -1.124 175.506 176.600 0.050 0.000 0.884 60 E CA -0.669 55.790 56.400 0.099 0.000 0.777 60 E CB 3.126 32.864 29.700 0.064 0.000 1.197 60 E HN 0.185 nan 8.360 nan 0.000 0.416 61 V N 5.208 125.106 119.914 -0.028 0.000 2.389 61 V HA 0.132 4.251 4.120 -0.000 0.000 0.264 61 V C 0.110 176.094 176.094 -0.184 0.000 1.049 61 V CA -0.282 61.995 62.300 -0.038 0.000 0.932 61 V CB 0.094 31.893 31.823 -0.040 0.000 1.011 61 V HN 0.553 nan 8.190 nan 0.000 0.475 62 L N 4.817 125.907 121.223 -0.221 0.000 2.315 62 L HA 0.307 4.647 4.340 -0.000 0.000 0.283 62 L C 1.843 178.563 176.870 -0.251 0.000 1.089 62 L CA -0.004 54.612 54.840 -0.373 0.000 0.833 62 L CB 0.594 42.394 42.059 -0.432 0.000 1.170 62 L HN 0.750 nan 8.230 nan 0.000 0.442 63 G N 3.439 112.080 108.800 -0.265 0.000 2.532 63 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.222 63 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.222 63 G C 1.515 176.333 174.900 -0.137 0.000 1.102 63 G CA 1.041 46.035 45.100 -0.176 0.000 0.742 63 G HN 0.866 nan 8.290 nan 0.000 0.577 64 K N -0.397 119.910 120.400 -0.154 0.000 2.211 64 K HA -0.052 4.268 4.320 -0.000 0.000 0.203 64 K C 0.839 177.381 176.600 -0.097 0.000 1.050 64 K CA 1.146 57.362 56.287 -0.117 0.000 0.945 64 K CB -0.002 32.423 32.500 -0.125 0.000 0.732 64 K HN 0.341 nan 8.250 nan 0.000 0.451 65 N N 1.140 119.781 118.700 -0.099 0.000 2.727 65 N HA 0.172 4.912 4.740 -0.000 0.000 0.252 65 N C -2.280 173.208 175.510 -0.036 0.000 1.283 65 N CA -1.573 51.437 53.050 -0.067 0.000 0.782 65 N CB 1.536 39.976 38.487 -0.078 0.000 1.199 65 N HN -0.077 nan 8.380 nan 0.000 0.520 66 P HA 0.008 nan 4.420 nan 0.000 0.234 66 P C 0.862 178.192 177.300 0.050 0.000 1.167 66 P CA 0.678 63.785 63.100 0.012 0.000 0.763 66 P CB 0.130 31.834 31.700 0.006 0.000 0.835 67 G N -1.130 107.691 108.800 0.035 0.000 3.440 67 G HA2 0.256 4.216 3.960 -0.000 0.000 0.263 67 G HA3 0.256 4.216 3.960 -0.000 0.000 0.263 67 G C 0.040 174.973 174.900 0.055 0.000 1.236 67 G CA 0.047 45.176 45.100 0.050 0.000 0.927 67 G HN 0.393 nan 8.290 nan 0.000 0.530 68 S N -0.890 114.857 115.700 0.079 0.000 2.595 68 S HA 0.712 5.182 4.470 -0.000 0.000 0.270 68 S C -1.833 172.873 174.600 0.177 0.000 1.145 68 S CA -0.834 57.418 58.200 0.087 0.000 0.825 68 S CB 0.914 64.114 63.200 -0.001 0.000 1.107 68 S HN 0.835 nan 8.310 nan 0.000 0.461 69 F N 1.098 121.067 119.950 0.032 0.000 2.626 69 F HA 0.728 5.255 4.527 -0.000 0.000 0.311 69 F C -1.008 174.745 175.800 -0.077 0.000 1.088 69 F CA -0.756 57.251 58.000 0.010 0.000 0.949 69 F CB 1.593 40.648 39.000 0.091 0.000 1.322 69 F HN 0.649 nan 8.300 nan 0.000 0.461 70 Q N 2.797 122.567 119.800 -0.050 0.000 2.307 70 Q HA 0.588 4.928 4.340 -0.000 0.000 0.262 70 Q C -1.024 174.937 176.000 -0.066 0.000 0.961 70 Q CA -0.713 54.852 55.803 -0.398 0.000 0.882 70 Q CB 1.738 30.273 28.738 -0.339 0.000 1.264 70 Q HN 0.969 nan 8.270 nan 0.000 0.446 71 S N 3.339 118.864 115.700 -0.292 0.000 2.654 71 S HA 0.714 5.184 4.470 -0.000 0.000 0.283 71 S C -0.525 174.037 174.600 -0.064 0.000 1.180 71 S CA -0.663 57.488 58.200 -0.082 0.000 1.021 71 S CB 1.605 64.461 63.200 -0.573 0.000 1.018 71 S HN 0.768 nan 8.310 nan 0.000 0.532 72 N N -0.392 118.418 118.700 0.183 0.000 3.171 72 N HA 0.398 5.138 4.740 -0.000 0.000 0.239 72 N C -2.152 173.552 175.510 0.323 0.000 1.275 72 N CA -0.488 52.661 53.050 0.165 0.000 0.920 72 N CB 1.153 39.704 38.487 0.106 0.000 1.554 72 N HN 0.792 nan 8.380 nan 0.000 0.504 73 I N 2.620 123.320 120.570 0.217 0.000 2.447 73 I HA 0.478 4.647 4.170 -0.000 0.000 0.287 73 I C -0.505 175.659 176.117 0.078 0.000 1.023 73 I CA -0.618 60.800 61.300 0.196 0.000 1.083 73 I CB 1.619 39.750 38.000 0.219 0.000 1.245 73 I HN 0.401 nan 8.210 nan 0.000 0.434 74 I N 6.004 126.607 120.570 0.055 0.000 2.354 74 I HA 0.435 4.605 4.170 -0.000 0.000 0.292 74 I C 0.429 176.554 176.117 0.013 0.000 0.989 74 I CA -0.133 61.125 61.300 -0.069 0.000 1.188 74 I CB 1.787 39.630 38.000 -0.261 0.000 1.342 74 I HN 0.643 nan 8.210 nan 0.000 0.457 75 T N 1.436 115.974 114.554 -0.026 0.000 2.604 75 T HA 0.885 5.235 4.350 -0.000 0.000 0.267 75 T C 0.477 175.191 174.700 0.022 0.000 0.923 75 T CA -0.155 61.975 62.100 0.049 0.000 1.077 75 T CB 1.349 70.245 68.868 0.048 0.000 1.392 75 T HN 0.969 nan 8.240 nan 0.000 0.531 76 G N 1.064 109.893 108.800 0.048 0.000 2.514 76 G HA2 0.003 3.963 3.960 -0.000 0.000 0.265 76 G HA3 0.003 3.963 3.960 -0.000 0.000 0.265 76 G C -0.547 174.410 174.900 0.095 0.000 1.150 76 G CA 0.541 45.663 45.100 0.036 0.000 0.959 76 G HN 1.448 nan 8.290 nan 0.000 0.556 77 K N -1.144 119.311 120.400 0.091 0.000 2.579 77 K HA 0.776 5.096 4.320 -0.000 0.000 0.284 77 K C -0.108 176.611 176.600 0.197 0.000 0.990 77 K CA -0.343 56.049 56.287 0.176 0.000 0.880 77 K CB 1.355 33.914 32.500 0.099 0.000 1.488 77 K HN 2.013 nan 8.250 nan 0.000 0.425 78 A N 0.437 123.464 122.820 0.345 0.000 2.567 78 A HA 0.382 4.701 4.320 -0.000 0.000 0.240 78 A C 1.348 179.001 177.584 0.114 0.000 1.053 78 A CA 1.291 53.526 52.037 0.330 0.000 0.755 78 A CB -1.365 17.812 19.000 0.294 0.000 0.978 78 A HN 1.639 nan 8.150 nan 0.000 0.507 79 G N 0.678 109.504 108.800 0.043 0.000 2.184 79 G HA2 0.195 4.154 3.960 -0.000 0.000 0.264 79 G HA3 0.195 4.154 3.960 -0.000 0.000 0.264 79 G C 0.465 175.349 174.900 -0.027 0.000 0.975 79 G CA 0.820 45.920 45.100 0.000 0.000 0.642 79 G HN 2.609 nan 8.290 nan 0.000 0.536 80 A N -0.244 122.551 122.820 -0.043 0.000 3.068 80 A HA 0.599 4.919 4.320 -0.000 0.000 0.269 80 A C -0.115 177.421 177.584 -0.080 0.000 1.259 80 A CA 0.021 52.026 52.037 -0.054 0.000 0.938 80 A CB 0.173 19.160 19.000 -0.023 0.000 1.433 80 A HN 0.438 nan 8.150 nan 0.000 0.664 81 Q N 1.214 120.918 119.800 -0.159 0.000 2.260 81 Q HA 0.454 4.794 4.340 -0.000 0.000 0.242 81 Q C -0.524 175.379 176.000 -0.163 0.000 0.932 81 Q CA -0.384 55.283 55.803 -0.226 0.000 0.891 81 Q CB 1.440 29.916 28.738 -0.436 0.000 1.222 81 Q HN 0.372 nan 8.270 nan 0.000 0.453 82 K N 2.335 122.651 120.400 -0.141 0.000 2.339 82 K HA 0.350 4.669 4.320 -0.000 0.000 0.264 82 K C -0.508 176.030 176.600 -0.103 0.000 0.986 82 K CA -0.268 55.966 56.287 -0.089 0.000 0.866 82 K CB 1.553 34.029 32.500 -0.040 0.000 1.103 82 K HN 0.787 nan 8.250 nan 0.000 0.441 83 T N -1.998 112.497 114.554 -0.098 0.000 2.926 83 T HA 0.555 4.904 4.350 -0.000 0.000 0.289 83 T C 0.141 174.813 174.700 -0.047 0.000 1.054 83 T CA -0.846 61.200 62.100 -0.089 0.000 1.015 83 T CB 1.467 70.254 68.868 -0.135 0.000 1.167 83 T HN 0.339 nan 8.240 nan 0.000 0.526 84 S N -0.827 114.854 115.700 -0.032 0.000 2.593 84 S HA 0.331 4.801 4.470 -0.000 0.000 0.178 84 S C -0.923 173.643 174.600 -0.055 0.000 1.114 84 S CA -0.850 57.334 58.200 -0.025 0.000 1.199 84 S CB -0.419 62.787 63.200 0.010 0.000 1.564 84 S HN 0.723 nan 8.310 nan 0.000 0.407 85 E N 2.260 122.420 120.200 -0.067 0.000 2.415 85 E HA 0.379 4.729 4.350 -0.000 0.000 0.263 85 E C -0.115 176.373 176.600 -0.186 0.000 0.995 85 E CA 0.538 56.868 56.400 -0.116 0.000 0.915 85 E CB 0.462 30.137 29.700 -0.042 0.000 0.951 85 E HN 0.500 nan 8.360 nan 0.000 0.449 86 K N 2.026 122.193 120.400 -0.389 0.000 2.512 86 K HA 0.444 4.764 4.320 -0.000 0.000 0.263 86 K C -0.951 175.048 176.600 -1.002 0.000 0.966 86 K CA -0.916 55.094 56.287 -0.462 0.000 0.851 86 K CB 1.943 34.253 32.500 -0.318 0.000 1.395 86 K HN 0.512 nan 8.250 nan 0.000 0.440 87 H N 1.600 120.207 119.070 -0.771 0.000 2.589 87 H HA 0.325 4.881 4.556 -0.000 0.000 0.351 87 H C -0.808 173.925 175.328 -0.993 0.000 1.074 87 H CA -0.715 54.817 56.048 -0.859 0.000 1.203 87 H CB 1.570 31.080 29.762 -0.419 0.000 1.558 87 H HN 0.498 nan 8.280 nan 0.000 0.522 88 H N 0.923 119.702 119.070 -0.484 0.000 2.589 88 H HA 0.361 4.917 4.556 -0.000 0.000 0.351 88 H C -0.085 175.115 175.328 -0.214 0.000 1.074 88 H CA -0.786 55.033 56.048 -0.382 0.000 1.203 88 H CB 1.765 31.207 29.762 -0.533 0.000 1.558 88 H HN 0.720 nan 8.280 nan 0.000 0.522 89 A N 2.799 125.626 122.820 0.013 0.000 2.511 89 A HA 0.359 4.679 4.320 -0.000 0.000 0.242 89 A C 0.125 177.762 177.584 0.088 0.000 1.069 89 A CA -0.182 51.877 52.037 0.037 0.000 0.763 89 A CB 0.105 19.119 19.000 0.024 0.000 1.001 89 A HN 0.413 nan 8.150 nan 0.000 0.498 90 V N 2.473 122.439 119.914 0.087 0.000 2.531 90 V HA 0.562 4.682 4.120 -0.000 0.000 0.301 90 V C -0.177 175.932 176.094 0.024 0.000 1.034 90 V CA -0.361 61.958 62.300 0.032 0.000 0.865 90 V CB 1.904 33.764 31.823 0.061 0.000 0.995 90 V HN 0.906 nan 8.190 nan 0.000 0.424 91 S N 5.950 121.662 115.700 0.019 0.000 2.594 91 S HA 0.636 5.106 4.470 -0.000 0.000 0.296 91 S C -2.498 172.253 174.600 0.251 0.000 1.124 91 S CA -0.892 57.376 58.200 0.114 0.000 1.011 91 S CB 2.129 65.377 63.200 0.080 0.000 1.016 91 S HN 0.714 nan 8.310 nan 0.000 0.485 92 P HA 0.378 nan 4.420 nan 0.000 0.275 92 P C -0.284 177.170 177.300 0.256 0.000 1.266 92 P CA -0.517 62.697 63.100 0.190 0.000 0.793 92 P CB 0.326 32.099 31.700 0.121 0.000 1.074 93 A N 0.385 123.297 122.820 0.153 0.000 2.586 93 A HA 0.209 4.529 4.320 -0.000 0.000 0.231 93 A C 1.739 179.441 177.584 0.196 0.000 1.055 93 A CA 0.549 52.668 52.037 0.137 0.000 0.756 93 A CB -0.684 18.363 19.000 0.079 0.000 0.988 93 A HN 0.626 nan 8.150 nan 0.000 0.509 94 A N 1.459 124.395 122.820 0.193 0.000 1.978 94 A HA -0.153 4.167 4.320 -0.000 0.000 0.220 94 A C 1.516 179.177 177.584 0.129 0.000 1.170 94 A CA 2.007 54.191 52.037 0.245 0.000 0.636 94 A CB -0.467 18.662 19.000 0.214 0.000 0.810 94 A HN 0.947 nan 8.150 nan 0.000 0.448 95 D N -1.467 118.976 120.400 0.071 0.000 2.350 95 D HA -0.053 4.587 4.640 -0.000 0.000 0.213 95 D C 1.508 177.818 176.300 0.018 0.000 1.031 95 D CA 0.778 54.797 54.000 0.032 0.000 0.861 95 D CB -0.291 40.525 40.800 0.026 0.000 0.926 95 D HN 0.579 nan 8.370 nan 0.000 0.520 96 Q N -0.254 119.565 119.800 0.030 0.000 2.319 96 Q HA 0.415 4.754 4.340 -0.000 0.000 0.209 96 Q C -0.229 175.767 176.000 -0.007 0.000 0.884 96 Q CA 0.006 55.820 55.803 0.018 0.000 0.938 96 Q CB 0.599 29.360 28.738 0.038 0.000 1.098 96 Q HN 0.306 nan 8.270 nan 0.000 0.517 97 A N -0.630 122.163 122.820 -0.043 0.000 2.610 97 A HA 0.561 4.881 4.320 -0.000 0.000 0.291 97 A C -1.759 175.700 177.584 -0.209 0.000 1.086 97 A CA -0.732 51.250 52.037 -0.092 0.000 0.677 97 A CB 0.481 19.409 19.000 -0.120 0.000 1.278 97 A HN 0.171 nan 8.150 nan 0.000 0.414 98 F N 1.796 121.627 119.950 -0.198 0.000 2.396 98 F HA 0.526 5.052 4.527 -0.000 0.000 0.343 98 F C 0.863 176.466 175.800 -0.329 0.000 1.104 98 F CA 0.829 58.739 58.000 -0.150 0.000 1.161 98 F CB 1.001 39.946 39.000 -0.090 0.000 1.146 98 F HN 0.438 nan 8.300 nan 0.000 0.522 99 H N 0.736 119.882 119.070 0.127 0.000 2.821 99 H HA 0.323 4.879 4.556 -0.000 0.000 0.373 99 H C -0.814 174.434 175.328 -0.134 0.000 1.165 99 H CA -0.789 55.200 56.048 -0.098 0.000 1.154 99 H CB 2.159 31.677 29.762 -0.408 0.000 1.765 99 H HN 0.354 nan 8.280 nan 0.000 0.549 100 T N 3.287 117.814 114.554 -0.045 0.000 2.738 100 T HA 0.250 4.600 4.350 -0.000 0.000 0.298 100 T C -0.343 174.286 174.700 -0.118 0.000 0.962 100 T CA -0.427 61.650 62.100 -0.038 0.000 0.972 100 T CB -0.479 68.426 68.868 0.061 0.000 0.928 100 T HN 0.217 nan 8.240 nan 0.000 0.474 101 Y N 1.634 121.955 120.300 0.035 0.000 2.326 101 Y HA 0.567 5.117 4.550 -0.000 0.000 0.337 101 Y C 0.975 176.917 175.900 0.069 0.000 1.023 101 Y CA -0.657 57.458 58.100 0.025 0.000 1.143 101 Y CB 1.293 39.744 38.460 -0.015 0.000 1.183 101 Y HN 0.747 nan 8.280 nan 0.000 0.485 102 G N 2.762 111.675 108.800 0.187 0.000 2.448 102 G HA2 0.647 4.606 3.960 -0.000 0.000 0.324 102 G HA3 0.647 4.606 3.960 -0.000 0.000 0.324 102 G C -2.023 172.944 174.900 0.111 0.000 1.203 102 G CA -0.666 44.517 45.100 0.139 0.000 0.954 102 G HN 0.407 nan 8.290 nan 0.000 0.480 103 L N 1.052 122.324 121.223 0.082 0.000 2.504 103 L HA 0.412 4.752 4.340 -0.000 0.000 0.265 103 L C -0.437 176.478 176.870 0.075 0.000 0.975 103 L CA -0.552 54.286 54.840 -0.004 0.000 0.864 103 L CB 1.799 43.855 42.059 -0.005 0.000 1.212 103 L HN 0.616 nan 8.230 nan 0.000 0.416 104 E N 3.321 123.512 120.200 -0.015 0.000 2.151 104 E HA 0.349 4.699 4.350 -0.000 0.000 0.275 104 E C -1.639 175.078 176.600 0.195 0.000 0.936 104 E CA -0.523 55.889 56.400 0.019 0.000 0.777 104 E CB 1.861 31.576 29.700 0.026 0.000 1.108 104 E HN 0.417 nan 8.360 nan 0.000 0.401 105 W N 4.480 125.815 121.300 0.059 0.000 2.587 105 W HA 0.314 4.974 4.660 -0.000 0.000 0.324 105 W C -1.046 175.369 176.519 -0.173 0.000 1.008 105 W CA -0.657 56.683 57.345 -0.008 0.000 1.265 105 W CB 0.932 30.470 29.460 0.130 0.000 1.328 105 W HN 0.504 nan 8.180 nan 0.000 0.432 106 T N 2.890 117.083 114.554 -0.602 0.000 2.888 106 T HA 0.574 4.924 4.350 -0.000 0.000 0.288 106 T C -2.129 171.835 174.700 -1.227 0.000 1.063 106 T CA -1.815 59.438 62.100 -1.411 0.000 1.010 106 T CB 2.440 70.458 68.868 -1.417 0.000 1.214 106 T HN 0.234 nan 8.240 nan 0.000 0.533 107 P HA 0.046 nan 4.420 nan 0.000 0.229 107 P C 0.605 177.739 177.300 -0.278 0.000 1.160 107 P CA 0.835 63.539 63.100 -0.660 0.000 0.777 107 P CB -0.101 31.290 31.700 -0.515 0.000 0.814 108 N N -1.357 117.138 118.700 -0.341 0.000 2.387 108 N HA 0.028 4.768 4.740 -0.000 0.000 0.176 108 N C 0.352 175.895 175.510 0.055 0.000 1.022 108 N CA 0.450 53.444 53.050 -0.092 0.000 0.883 108 N CB -0.000 38.491 38.487 0.007 0.000 1.019 108 N HN 0.262 nan 8.380 nan 0.000 0.435 109 Y N -2.861 117.449 120.300 0.017 0.000 2.744 109 Y HA 0.719 5.268 4.550 -0.000 0.000 0.330 109 Y C -1.511 174.465 175.900 0.126 0.000 1.263 109 Y CA -1.442 56.713 58.100 0.092 0.000 1.065 109 Y CB 0.849 39.365 38.460 0.093 0.000 1.306 109 Y HN -0.395 nan 8.280 nan 0.000 0.459 110 V N 1.791 121.959 119.914 0.423 0.000 2.686 110 V HA 0.626 4.746 4.120 -0.000 0.000 0.306 110 V C -0.909 175.341 176.094 0.260 0.000 1.065 110 V CA -0.781 61.631 62.300 0.187 0.000 0.894 110 V CB 1.851 33.620 31.823 -0.090 0.000 1.004 110 V HN 0.802 nan 8.190 nan 0.000 0.424 111 R N 3.835 124.436 120.500 0.169 0.000 2.561 111 R HA 0.482 4.822 4.340 -0.000 0.000 0.297 111 R C -1.683 174.719 176.300 0.171 0.000 0.969 111 R CA -0.525 55.745 56.100 0.284 0.000 0.879 111 R CB 1.582 32.043 30.300 0.268 0.000 1.178 111 R HN 0.703 nan 8.270 nan 0.000 0.445 112 W N 2.993 124.373 121.300 0.133 0.000 2.520 112 W HA 0.337 4.997 4.660 -0.000 0.000 0.323 112 W C -0.238 176.339 176.519 0.097 0.000 1.062 112 W CA -0.687 56.744 57.345 0.143 0.000 1.215 112 W CB 2.285 31.873 29.460 0.212 0.000 1.340 112 W HN 0.548 nan 8.180 nan 0.000 0.516 113 T N -0.868 113.859 114.554 0.289 0.000 2.909 113 T HA 0.628 4.978 4.350 -0.000 0.000 0.299 113 T C -1.312 173.437 174.700 0.082 0.000 1.073 113 T CA -0.742 61.455 62.100 0.161 0.000 0.999 113 T CB 1.997 70.924 68.868 0.097 0.000 1.098 113 T HN 0.069 nan 8.240 nan 0.000 0.477 114 V N 2.850 122.776 119.914 0.020 0.000 2.407 114 V HA 0.400 4.520 4.120 -0.000 0.000 0.291 114 V C -0.528 175.531 176.094 -0.058 0.000 1.018 114 V CA -0.625 61.594 62.300 -0.135 0.000 0.842 114 V CB 0.975 32.696 31.823 -0.170 0.000 0.996 114 V HN 1.133 nan 8.190 nan 0.000 0.426 115 D N 4.226 124.600 120.400 -0.043 0.000 2.772 115 D HA -0.192 4.447 4.640 -0.000 0.000 0.233 115 D C 1.337 177.669 176.300 0.052 0.000 1.143 115 D CA 1.748 55.772 54.000 0.040 0.000 0.700 115 D CB -1.226 39.621 40.800 0.078 0.000 1.076 115 D HN 1.405 nan 8.370 nan 0.000 0.430 116 G N -1.208 107.621 108.800 0.049 0.000 2.234 116 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.260 116 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.260 116 G C 0.131 175.059 174.900 0.047 0.000 0.987 116 G CA 0.354 45.485 45.100 0.052 0.000 0.625 116 G HN 0.388 nan 8.290 nan 0.000 0.532 117 Q N 0.917 120.743 119.800 0.044 0.000 2.274 117 Q HA 0.415 4.754 4.340 -0.000 0.000 0.256 117 Q C 0.184 176.217 176.000 0.056 0.000 0.927 117 Q CA -0.373 55.456 55.803 0.044 0.000 0.939 117 Q CB 1.556 30.317 28.738 0.038 0.000 1.201 117 Q HN 0.683 nan 8.270 nan 0.000 0.426 118 E N 1.856 122.088 120.200 0.053 0.000 2.299 118 E HA 0.086 4.435 4.350 -0.000 0.000 0.272 118 E C 0.512 177.135 176.600 0.038 0.000 1.043 118 E CA -0.130 56.310 56.400 0.065 0.000 0.895 118 E CB 0.641 30.369 29.700 0.048 0.000 1.011 118 E HN 0.488 nan 8.360 nan 0.000 0.432 119 V N 1.909 121.844 119.914 0.035 0.000 3.645 119 V HA 0.395 4.515 4.120 -0.000 0.000 0.275 119 V C 0.487 176.384 176.094 -0.328 0.000 1.356 119 V CA 0.025 62.261 62.300 -0.105 0.000 1.051 119 V CB -0.023 31.773 31.823 -0.046 0.000 0.828 119 V HN 0.650 nan 8.190 nan 0.000 0.441 120 R N 0.579 120.996 120.500 -0.138 0.000 2.664 120 R HA 0.535 4.874 4.340 -0.000 0.000 0.260 120 R C -1.872 174.550 176.300 0.203 0.000 1.062 120 R CA -0.545 55.472 56.100 -0.138 0.000 0.902 120 R CB 1.666 31.633 30.300 -0.554 0.000 1.258 120 R HN 0.268 nan 8.270 nan 0.000 0.465 121 K N 2.339 122.849 120.400 0.185 0.000 2.619 121 K HA 0.321 4.640 4.320 -0.000 0.000 0.251 121 K C -1.900 174.850 176.600 0.250 0.000 0.987 121 K CA -0.464 55.982 56.287 0.265 0.000 0.844 121 K CB 2.305 34.853 32.500 0.081 0.000 1.237 121 K HN 0.601 nan 8.250 nan 0.000 0.447 122 T N 3.442 118.230 114.554 0.390 0.000 2.770 122 T HA 0.286 4.636 4.350 -0.000 0.000 0.283 122 T C -0.966 173.910 174.700 0.293 0.000 0.988 122 T CA -0.603 61.681 62.100 0.306 0.000 0.957 122 T CB 1.136 70.224 68.868 0.365 0.000 0.930 122 T HN 0.491 nan 8.240 nan 0.000 0.443 123 E N 1.783 122.111 120.200 0.213 0.000 2.204 123 E HA 0.580 4.929 4.350 -0.000 0.000 0.276 123 E C 0.994 177.690 176.600 0.160 0.000 0.974 123 E CA -0.687 55.840 56.400 0.212 0.000 0.815 123 E CB 1.663 31.458 29.700 0.160 0.000 1.119 123 E HN 0.844 nan 8.360 nan 0.000 0.393 124 G N 2.385 111.274 108.800 0.150 0.000 2.594 124 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.297 124 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.297 124 G C 0.790 175.759 174.900 0.114 0.000 1.273 124 G CA 0.019 45.188 45.100 0.115 0.000 0.974 124 G HN 1.231 nan 8.290 nan 0.000 0.552 125 G N -1.357 107.497 108.800 0.091 0.000 2.660 125 G HA2 -0.377 3.582 3.960 -0.000 0.000 0.321 125 G HA3 -0.377 3.582 3.960 -0.000 0.000 0.321 125 G C 1.296 176.249 174.900 0.089 0.000 1.246 125 G CA 1.806 46.955 45.100 0.082 0.000 1.000 125 G HN 1.528 nan 8.290 nan 0.000 0.550 126 Q N -0.314 119.543 119.800 0.095 0.000 2.181 126 Q HA -0.020 4.320 4.340 -0.000 0.000 0.205 126 Q C 2.950 179.020 176.000 0.117 0.000 0.980 126 Q CA 1.771 57.631 55.803 0.096 0.000 0.862 126 Q CB -0.222 28.574 28.738 0.097 0.000 0.905 126 Q HN 0.482 nan 8.270 nan 0.000 0.429 127 V N 0.511 120.511 119.914 0.143 0.000 2.568 127 V HA -0.234 3.885 4.120 -0.000 0.000 0.253 127 V C 1.944 178.146 176.094 0.179 0.000 1.072 127 V CA 1.826 64.231 62.300 0.174 0.000 1.084 127 V CB -0.363 31.575 31.823 0.192 0.000 0.676 127 V HN 0.285 nan 8.190 nan 0.000 0.469 128 S N 0.432 116.214 115.700 0.136 0.000 2.481 128 S HA -0.036 4.434 4.470 -0.000 0.000 0.231 128 S C 1.476 176.151 174.600 0.125 0.000 0.996 128 S CA 0.643 58.916 58.200 0.122 0.000 0.942 128 S CB -0.234 63.020 63.200 0.091 0.000 0.768 128 S HN 0.646 nan 8.310 nan 0.000 0.520 129 N N 0.998 119.770 118.700 0.120 0.000 2.230 129 N HA 0.214 4.954 4.740 -0.000 0.000 0.202 129 N C -0.381 175.198 175.510 0.114 0.000 1.119 129 N CA 0.101 53.212 53.050 0.103 0.000 0.851 129 N CB 0.276 38.809 38.487 0.077 0.000 0.990 129 N HN 0.357 nan 8.380 nan 0.000 0.497 130 L N 2.182 123.503 121.223 0.163 0.000 2.399 130 L HA 0.152 4.492 4.340 -0.000 0.000 0.257 130 L C 0.633 177.678 176.870 0.291 0.000 1.236 130 L CA -0.210 54.727 54.840 0.162 0.000 1.144 130 L CB -0.534 41.608 42.059 0.138 0.000 1.379 130 L HN 0.007 nan 8.230 nan 0.000 0.414 131 T N -1.563 113.094 114.554 0.172 0.000 2.881 131 T HA 0.755 5.105 4.350 -0.000 0.000 0.278 131 T C 0.770 175.543 174.700 0.121 0.000 0.982 131 T CA 0.122 62.312 62.100 0.149 0.000 0.989 131 T CB 2.149 71.065 68.868 0.081 0.000 1.058 131 T HN 0.663 nan 8.240 nan 0.000 0.529 132 G N 1.014 109.856 108.800 0.071 0.000 2.598 132 G HA2 0.037 3.997 3.960 -0.000 0.000 0.244 132 G HA3 0.037 3.997 3.960 -0.000 0.000 0.244 132 G C 0.046 175.013 174.900 0.111 0.000 1.302 132 G CA 0.121 45.243 45.100 0.037 0.000 0.903 132 G HN 1.849 nan 8.290 nan 0.000 0.575 133 T N -2.372 112.233 114.554 0.085 0.000 2.938 133 T HA 0.805 5.155 4.350 -0.000 0.000 0.285 133 T C -0.252 174.512 174.700 0.105 0.000 1.028 133 T CA -0.104 62.095 62.100 0.165 0.000 1.005 133 T CB 2.255 71.166 68.868 0.072 0.000 1.157 133 T HN 1.004 nan 8.240 nan 0.000 0.550 134 Q N -0.970 118.916 119.800 0.144 0.000 2.435 134 Q HA 0.587 4.927 4.340 -0.000 0.000 0.282 134 Q C -0.646 175.368 176.000 0.024 0.000 1.020 134 Q CA -1.288 54.493 55.803 -0.036 0.000 0.820 134 Q CB 2.502 31.086 28.738 -0.257 0.000 1.436 134 Q HN 1.041 nan 8.270 nan 0.000 0.395 135 G N 0.379 109.174 108.800 -0.009 0.000 2.491 135 G HA2 0.609 4.569 3.960 -0.000 0.000 0.327 135 G HA3 0.609 4.569 3.960 -0.000 0.000 0.327 135 G C -1.527 173.321 174.900 -0.087 0.000 1.189 135 G CA -0.496 44.629 45.100 0.041 0.000 0.956 135 G HN 0.354 nan 8.290 nan 0.000 0.491 136 L N 0.403 121.610 121.223 -0.028 0.000 2.264 136 L HA 0.642 4.982 4.340 -0.000 0.000 0.289 136 L C 0.278 177.079 176.870 -0.115 0.000 1.044 136 L CA -0.574 54.163 54.840 -0.172 0.000 0.807 136 L CB 0.549 42.639 42.059 0.052 0.000 1.192 136 L HN 0.538 nan 8.230 nan 0.000 0.425 137 R N 4.290 124.409 120.500 -0.636 0.000 2.888 137 R HA 0.732 5.072 4.340 -0.000 0.000 0.266 137 R C -1.647 174.099 176.300 -0.922 0.000 1.020 137 R CA -0.736 54.980 56.100 -0.641 0.000 0.963 137 R CB 2.034 31.727 30.300 -1.012 0.000 1.197 137 R HN 0.472 nan 8.270 nan 0.000 0.481 138 F N 0.709 120.641 119.950 -0.030 0.000 2.588 138 F HA 0.334 4.861 4.527 -0.000 0.000 0.314 138 F C -0.419 175.533 175.800 0.253 0.000 1.134 138 F CA -1.061 57.028 58.000 0.149 0.000 0.961 138 F CB 1.762 40.783 39.000 0.036 0.000 1.239 138 F HN 0.560 nan 8.300 nan 0.000 0.448 139 N N 2.005 121.029 118.700 0.541 0.000 2.647 139 N HA 0.718 5.458 4.740 -0.000 0.000 0.266 139 N C -2.204 173.522 175.510 0.359 0.000 1.373 139 N CA -0.850 52.451 53.050 0.419 0.000 0.807 139 N CB 2.237 41.003 38.487 0.465 0.000 1.513 139 N HN 0.749 nan 8.380 nan 0.000 0.505 140 L N 1.219 122.622 121.223 0.301 0.000 2.491 140 L HA 0.591 4.931 4.340 -0.000 0.000 0.267 140 L C -1.516 175.503 176.870 0.248 0.000 0.971 140 L CA -0.479 54.463 54.840 0.170 0.000 0.857 140 L CB 0.638 42.700 42.059 0.004 0.000 1.226 140 L HN 0.851 nan 8.230 nan 0.000 0.408 141 W N 2.550 123.801 121.300 -0.082 0.000 3.121 141 W HA 0.659 5.318 4.660 -0.000 0.000 0.415 141 W C -1.683 174.715 176.519 -0.201 0.000 1.059 141 W CA -1.063 56.197 57.345 -0.141 0.000 1.185 141 W CB 1.335 30.718 29.460 -0.129 0.000 1.478 141 W HN 0.385 nan 8.180 nan 0.000 0.615 142 S N 0.662 116.260 115.700 -0.170 0.000 2.575 142 S HA 0.475 4.945 4.470 -0.000 0.000 0.278 142 S C -1.237 173.200 174.600 -0.273 0.000 1.139 142 S CA -0.203 57.678 58.200 -0.532 0.000 0.954 142 S CB 1.673 64.246 63.200 -1.045 0.000 1.054 142 S HN 0.628 nan 8.310 nan 0.000 0.483 143 S N 2.436 117.933 115.700 -0.339 0.000 2.554 143 S HA 0.384 4.853 4.470 -0.000 0.000 0.278 143 S C 0.518 175.129 174.600 0.018 0.000 1.242 143 S CA -0.402 57.827 58.200 0.050 0.000 1.051 143 S CB 0.928 64.267 63.200 0.232 0.000 0.986 143 S HN 0.795 nan 8.310 nan 0.000 0.502 144 E N 1.959 122.218 120.200 0.098 0.000 2.445 144 E HA 0.132 4.482 4.350 -0.000 0.000 0.189 144 E C -0.480 176.166 176.600 0.077 0.000 1.069 144 E CA -0.016 56.414 56.400 0.050 0.000 0.871 144 E CB 0.412 30.142 29.700 0.051 0.000 0.991 144 E HN 0.334 nan 8.360 nan 0.000 0.481 145 S N 0.842 116.621 115.700 0.131 0.000 2.466 145 S HA 0.295 4.765 4.470 -0.000 0.000 0.313 145 S C 0.951 175.634 174.600 0.138 0.000 1.078 145 S CA -0.414 57.866 58.200 0.135 0.000 1.115 145 S CB 1.272 64.572 63.200 0.165 0.000 1.006 145 S HN 0.334 nan 8.310 nan 0.000 0.487 146 A N 3.671 126.539 122.820 0.079 0.000 1.917 146 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 146 A C 2.243 179.864 177.584 0.063 0.000 1.182 146 A CA 1.903 53.974 52.037 0.056 0.000 0.633 146 A CB -0.871 18.150 19.000 0.036 0.000 0.819 146 A HN 0.849 nan 8.150 nan 0.000 0.448 147 A N -2.621 120.246 122.820 0.078 0.000 2.067 147 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 147 A C 1.847 179.517 177.584 0.144 0.000 1.158 147 A CA 1.479 53.562 52.037 0.077 0.000 0.661 147 A CB -0.595 18.439 19.000 0.058 0.000 0.801 147 A HN 0.849 nan 8.150 nan 0.000 0.452 148 W N -0.001 121.272 121.300 -0.044 0.000 2.588 148 W HA 0.043 4.703 4.660 -0.000 0.000 0.277 148 W C 1.704 178.186 176.519 -0.062 0.000 1.221 148 W CA 1.917 59.236 57.345 -0.044 0.000 1.355 148 W CB 0.248 29.689 29.460 -0.033 0.000 1.083 148 W HN 0.244 nan 8.180 nan 0.000 0.581 149 V N -2.056 117.822 119.914 -0.061 0.000 3.562 149 V HA 0.641 4.761 4.120 -0.000 0.000 0.270 149 V C 0.698 176.712 176.094 -0.133 0.000 1.418 149 V CA 0.316 62.464 62.300 -0.253 0.000 1.033 149 V CB -0.289 31.323 31.823 -0.353 0.000 0.820 149 V HN 0.454 nan 8.190 nan 0.000 0.441 150 G N 0.607 109.376 108.800 -0.051 0.000 2.663 150 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.686 150 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.686 150 G C -0.724 174.174 174.900 -0.003 0.000 1.246 150 G CA -0.439 44.642 45.100 -0.032 0.000 0.795 150 G HN 0.591 nan 8.290 nan 0.000 0.627 151 Q N -0.320 119.485 119.800 0.009 0.000 2.286 151 Q HA 0.261 4.600 4.340 -0.000 0.000 0.290 151 Q C 0.436 176.480 176.000 0.073 0.000 1.049 151 Q CA -0.152 55.674 55.803 0.038 0.000 0.923 151 Q CB 0.572 29.323 28.738 0.020 0.000 1.183 151 Q HN 0.540 nan 8.270 nan 0.000 0.383 152 F N 3.096 122.982 119.950 -0.107 0.000 2.590 152 F HA -0.079 4.448 4.527 -0.000 0.000 0.389 152 F C 0.297 176.017 175.800 -0.134 0.000 1.049 152 F CA -0.420 57.485 58.000 -0.159 0.000 1.199 152 F CB 0.205 39.074 39.000 -0.218 0.000 1.058 152 F HN 0.447 nan 8.300 nan 0.000 0.556 153 D N 5.456 125.606 120.400 -0.417 0.000 2.564 153 D HA 0.098 4.738 4.640 -0.000 0.000 0.226 153 D C 1.048 176.936 176.300 -0.686 0.000 1.149 153 D CA 0.041 53.787 54.000 -0.423 0.000 0.994 153 D CB 0.056 40.708 40.800 -0.246 0.000 1.029 153 D HN 0.695 nan 8.370 nan 0.000 0.517 154 E N 0.457 120.195 120.200 -0.771 0.000 2.097 154 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 154 E C 1.870 178.269 176.600 -0.334 0.000 1.000 154 E CA 1.479 57.494 56.400 -0.643 0.000 0.804 154 E CB 0.016 29.555 29.700 -0.270 0.000 0.740 154 E HN 0.577 nan 8.360 nan 0.000 0.454 155 S N 0.978 116.538 115.700 -0.232 0.000 2.440 155 S HA -0.160 4.310 4.470 -0.000 0.000 0.240 155 S C 1.638 176.148 174.600 -0.151 0.000 1.014 155 S CA 0.960 59.071 58.200 -0.149 0.000 0.980 155 S CB -0.100 63.033 63.200 -0.112 0.000 0.775 155 S HN 0.060 nan 8.310 nan 0.000 0.499 156 K N 0.900 121.178 120.400 -0.202 0.000 2.459 156 K HA 0.317 4.637 4.320 -0.000 0.000 0.193 156 K C 0.579 177.072 176.600 -0.179 0.000 1.030 156 K CA -0.039 56.147 56.287 -0.169 0.000 1.026 156 K CB -0.432 31.964 32.500 -0.174 0.000 0.809 156 K HN 0.497 nan 8.250 nan 0.000 0.504 157 L N 2.227 123.328 121.223 -0.203 0.000 2.436 157 L HA 0.138 4.478 4.340 -0.000 0.000 0.265 157 L C -1.912 174.853 176.870 -0.176 0.000 1.168 157 L CA -1.817 52.904 54.840 -0.198 0.000 0.815 157 L CB -0.118 41.862 42.059 -0.131 0.000 1.109 157 L HN -0.116 nan 8.230 nan 0.000 0.462 158 P HA 0.357 nan 4.420 nan 0.000 0.277 158 P C -1.029 175.870 177.300 -0.667 0.000 1.240 158 P CA -0.342 62.482 63.100 -0.460 0.000 0.798 158 P CB 0.760 32.143 31.700 -0.529 0.000 0.979 159 L N 2.048 122.815 121.223 -0.761 0.000 2.334 159 L HA 0.591 4.931 4.340 -0.000 0.000 0.273 159 L C -0.553 175.754 176.870 -0.938 0.000 1.013 159 L CA -0.625 53.850 54.840 -0.607 0.000 0.816 159 L CB 0.979 42.856 42.059 -0.302 0.000 1.278 159 L HN 0.300 nan 8.230 nan 0.000 0.431 160 F N 0.243 120.092 119.950 -0.168 0.000 2.565 160 F HA 0.466 4.993 4.527 -0.000 0.000 0.313 160 F C -0.181 175.325 175.800 -0.491 0.000 1.091 160 F CA -0.638 57.125 58.000 -0.395 0.000 0.915 160 F CB 2.004 40.672 39.000 -0.553 0.000 1.208 160 F HN 0.335 nan 8.300 nan 0.000 0.453 161 Q N 2.668 122.224 119.800 -0.405 0.000 2.331 161 Q HA 0.571 4.911 4.340 -0.000 0.000 0.267 161 Q C -1.998 173.712 176.000 -0.485 0.000 1.006 161 Q CA -0.567 55.049 55.803 -0.312 0.000 0.818 161 Q CB 1.212 29.835 28.738 -0.191 0.000 1.276 161 Q HN 0.579 nan 8.270 nan 0.000 0.450 162 F N 4.156 124.038 119.950 -0.115 0.000 2.436 162 F HA 0.510 5.037 4.527 -0.000 0.000 0.340 162 F C -0.089 175.654 175.800 -0.096 0.000 1.113 162 F CA -0.772 57.177 58.000 -0.086 0.000 1.022 162 F CB 1.184 40.213 39.000 0.048 0.000 1.128 162 F HN 0.385 nan 8.300 nan 0.000 0.466 163 I N 3.319 123.867 120.570 -0.037 0.000 2.390 163 I HA 0.193 4.363 4.170 -0.000 0.000 0.283 163 I C 0.699 176.822 176.117 0.010 0.000 1.016 163 I CA -0.473 60.738 61.300 -0.148 0.000 1.151 163 I CB 1.274 38.918 38.000 -0.594 0.000 1.293 163 I HN 0.644 nan 8.210 nan 0.000 0.458 164 N N 7.220 126.020 118.700 0.165 0.000 2.109 164 N HA -0.026 4.713 4.740 -0.000 0.000 0.188 164 N C -0.352 175.434 175.510 0.460 0.000 1.034 164 N CA 1.446 54.624 53.050 0.214 0.000 0.846 164 N CB 0.478 38.987 38.487 0.037 0.000 1.010 164 N HN 0.682 nan 8.380 nan 0.000 0.425 165 W N -1.328 120.183 121.300 0.353 0.000 3.066 165 W HA 0.579 5.238 4.660 -0.000 0.000 0.330 165 W C -1.802 174.913 176.519 0.328 0.000 1.253 165 W CA -0.728 56.815 57.345 0.329 0.000 1.187 165 W CB 0.580 30.136 29.460 0.160 0.000 1.434 165 W HN -0.390 nan 8.180 nan 0.000 0.572 166 V N 1.924 122.244 119.914 0.677 0.000 2.709 166 V HA 0.451 4.571 4.120 -0.000 0.000 0.308 166 V C -0.545 175.792 176.094 0.405 0.000 1.062 166 V CA -0.957 61.686 62.300 0.571 0.000 0.901 166 V CB 2.144 34.340 31.823 0.622 0.000 1.003 166 V HN 0.495 nan 8.190 nan 0.000 0.425 167 K N 3.154 123.750 120.400 0.327 0.000 2.426 167 K HA 0.774 5.094 4.320 -0.000 0.000 0.254 167 K C -1.548 174.904 176.600 -0.247 0.000 0.936 167 K CA -0.650 55.608 56.287 -0.049 0.000 0.801 167 K CB 2.609 35.140 32.500 0.051 0.000 1.139 167 K HN 0.405 nan 8.250 nan 0.000 0.424 168 V N 3.978 123.442 119.914 -0.750 0.000 2.495 168 V HA 0.417 4.537 4.120 -0.000 0.000 0.298 168 V C -1.269 174.481 176.094 -0.574 0.000 1.031 168 V CA -0.817 61.062 62.300 -0.701 0.000 0.871 168 V CB 0.912 32.051 31.823 -1.141 0.000 0.988 168 V HN 0.577 nan 8.190 nan 0.000 0.432 169 Y N 2.477 122.512 120.300 -0.442 0.000 2.429 169 Y HA 0.548 5.098 4.550 -0.001 0.000 0.342 169 Y C 0.382 176.228 175.900 -0.090 0.000 1.004 169 Y CA -1.211 56.770 58.100 -0.197 0.000 1.075 169 Y CB 1.490 39.886 38.460 -0.106 0.000 1.214 169 Y HN 0.440 nan 8.280 nan 0.000 0.455 170 K N 1.350 121.865 120.400 0.192 0.000 2.185 170 K HA 0.156 4.476 4.320 -0.000 0.000 0.271 170 K C -1.145 175.619 176.600 0.272 0.000 1.013 170 K CA -0.805 55.593 56.287 0.185 0.000 0.943 170 K CB 0.790 33.358 32.500 0.115 0.000 0.998 170 K HN 0.643 nan 8.250 nan 0.000 0.468 171 Y N 2.340 122.695 120.300 0.091 0.000 2.531 171 Y HA 0.022 4.572 4.550 -0.000 0.000 0.347 171 Y C -0.126 175.683 175.900 -0.151 0.000 1.024 171 Y CA -0.203 57.833 58.100 -0.107 0.000 1.306 171 Y CB 0.113 38.518 38.460 -0.092 0.000 1.149 171 Y HN 0.523 nan 8.280 nan 0.000 0.527 172 T N 6.420 120.662 114.554 -0.520 0.000 3.466 172 T HA 0.332 4.682 4.350 -0.000 0.000 0.297 172 T C -3.037 171.313 174.700 -0.583 0.000 1.640 172 T CA -2.057 59.769 62.100 -0.457 0.000 1.631 172 T CB 0.388 69.136 68.868 -0.199 0.000 0.928 172 T HN 0.463 nan 8.240 nan 0.000 0.688 173 P HA 0.200 nan 4.420 nan 0.000 0.261 173 P C 1.254 178.351 177.300 -0.338 0.000 1.183 173 P CA 1.227 63.942 63.100 -0.643 0.000 0.761 173 P CB 0.500 31.774 31.700 -0.710 0.000 0.785 174 G N 3.754 112.418 108.800 -0.227 0.000 2.320 174 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.242 174 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.242 174 G C 0.624 175.454 174.900 -0.117 0.000 1.033 174 G CA 0.122 45.137 45.100 -0.141 0.000 0.620 174 G HN 0.530 nan 8.290 nan 0.000 0.517 175 Q N 0.998 120.713 119.800 -0.142 0.000 2.182 175 Q HA 0.535 4.875 4.340 -0.000 0.000 0.270 175 Q C 0.985 176.935 176.000 -0.083 0.000 0.861 175 Q CA 0.556 56.300 55.803 -0.097 0.000 1.098 175 Q CB 0.766 29.448 28.738 -0.093 0.000 1.188 175 Q HN 0.728 nan 8.270 nan 0.000 0.464 176 G N -0.253 108.494 108.800 -0.088 0.000 2.547 176 G HA2 0.429 4.389 3.960 -0.000 0.000 0.291 176 G HA3 0.429 4.389 3.960 -0.000 0.000 0.291 176 G C -0.449 174.458 174.900 0.012 0.000 1.211 176 G CA -0.480 44.596 45.100 -0.040 0.000 0.950 176 G HN 0.185 nan 8.290 nan 0.000 0.504 177 E N -1.067 119.171 120.200 0.063 0.000 2.248 177 E HA 0.453 4.803 4.350 -0.000 0.000 0.272 177 E C 0.816 177.459 176.600 0.073 0.000 1.008 177 E CA -0.003 56.439 56.400 0.069 0.000 0.856 177 E CB 1.347 31.107 29.700 0.101 0.000 1.120 177 E HN 0.846 nan 8.360 nan 0.000 0.397 178 G N 1.353 110.187 108.800 0.056 0.000 2.258 178 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.274 178 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.274 178 G C 0.856 175.784 174.900 0.047 0.000 1.021 178 G CA 0.734 45.865 45.100 0.052 0.000 0.798 178 G HN 1.164 nan 8.290 nan 0.000 0.507 179 G N -1.992 106.830 108.800 0.037 0.000 2.147 179 G HA2 0.115 4.074 3.960 -0.000 0.000 0.244 179 G HA3 0.115 4.074 3.960 -0.000 0.000 0.244 179 G C 0.681 175.607 174.900 0.042 0.000 1.005 179 G CA 1.497 46.615 45.100 0.030 0.000 0.713 179 G HN 2.470 nan 8.290 nan 0.000 0.515 180 S N -1.653 114.081 115.700 0.057 0.000 2.798 180 S HA 0.712 5.182 4.470 -0.000 0.000 0.312 180 S C -0.031 174.566 174.600 -0.006 0.000 1.122 180 S CA -0.223 58.032 58.200 0.091 0.000 0.949 180 S CB 2.071 65.395 63.200 0.208 0.000 1.235 180 S HN -0.074 nan 8.310 nan 0.000 0.552 181 D N 0.387 120.708 120.400 -0.132 0.000 2.587 181 D HA 0.391 5.030 4.640 -0.000 0.000 0.233 181 D C -1.214 174.616 176.300 -0.783 0.000 1.213 181 D CA 0.257 53.981 54.000 -0.460 0.000 0.827 181 D CB -0.400 40.087 40.800 -0.521 0.000 1.006 181 D HN 0.358 nan 8.370 nan 0.000 0.490 182 F N -0.420 119.527 119.950 -0.006 0.000 2.576 182 F HA 0.370 4.897 4.527 -0.000 0.000 0.313 182 F C 0.426 176.275 175.800 0.082 0.000 1.078 182 F CA -0.800 57.213 58.000 0.021 0.000 0.921 182 F CB 2.106 41.065 39.000 -0.069 0.000 1.232 182 F HN -0.439 nan 8.300 nan 0.000 0.459 183 T N 3.400 118.139 114.554 0.308 0.000 2.840 183 T HA 0.337 4.686 4.350 -0.000 0.000 0.287 183 T C -0.867 173.968 174.700 0.224 0.000 0.991 183 T CA -0.515 61.718 62.100 0.221 0.000 0.964 183 T CB 1.264 70.186 68.868 0.089 0.000 0.954 183 T HN 0.475 nan 8.240 nan 0.000 0.438 184 L N 3.577 124.878 121.223 0.131 0.000 2.628 184 L HA 0.123 4.463 4.340 -0.000 0.000 0.274 184 L C 0.886 177.653 176.870 -0.172 0.000 1.209 184 L CA 0.839 55.495 54.840 -0.308 0.000 0.930 184 L CB 0.307 42.148 42.059 -0.363 0.000 1.183 184 L HN 0.666 nan 8.230 nan 0.000 0.492 185 D N 4.856 125.128 120.400 -0.213 0.000 2.468 185 D HA 0.088 4.728 4.640 -0.000 0.000 0.243 185 D C -0.525 175.833 176.300 0.097 0.000 0.994 185 D CA 1.031 55.023 54.000 -0.013 0.000 0.932 185 D CB 0.269 41.110 40.800 0.068 0.000 1.078 185 D HN 0.564 nan 8.370 nan 0.000 0.473 186 W N -0.482 120.733 121.300 -0.143 0.000 3.137 186 W HA 0.606 5.265 4.660 -0.001 0.000 0.324 186 W C -1.562 174.890 176.519 -0.112 0.000 1.253 186 W CA -0.856 56.418 57.345 -0.117 0.000 1.183 186 W CB 0.233 29.640 29.460 -0.089 0.000 1.424 186 W HN -0.267 nan 8.180 nan 0.000 0.566 187 T N 1.806 116.505 114.554 0.242 0.000 2.906 187 T HA 0.336 4.685 4.350 -0.000 0.000 0.295 187 T C -1.763 173.082 174.700 0.241 0.000 1.061 187 T CA -0.350 61.824 62.100 0.123 0.000 1.000 187 T CB 2.425 71.266 68.868 -0.044 0.000 1.103 187 T HN 0.381 nan 8.240 nan 0.000 0.486 188 D N 1.019 121.523 120.400 0.174 0.000 2.479 188 D HA 0.269 4.909 4.640 -0.000 0.000 0.246 188 D C 0.120 176.319 176.300 -0.168 0.000 1.336 188 D CA -0.490 53.496 54.000 -0.023 0.000 0.967 188 D CB 0.937 41.707 40.800 -0.049 0.000 1.275 188 D HN 0.289 nan 8.370 nan 0.000 0.577 189 N N 2.617 121.302 118.700 -0.026 0.000 2.461 189 N HA -0.003 4.737 4.740 -0.000 0.000 0.188 189 N C 0.154 175.815 175.510 0.251 0.000 1.134 189 N CA 0.109 53.246 53.050 0.145 0.000 0.878 189 N CB 0.063 38.614 38.487 0.107 0.000 0.972 189 N HN 0.517 nan 8.380 nan 0.000 0.456 190 F N 0.309 120.367 119.950 0.180 0.000 3.074 190 F HA -0.225 4.302 4.527 -0.000 0.000 0.287 190 F C 0.632 176.503 175.800 0.119 0.000 0.932 190 F CA -0.058 58.021 58.000 0.132 0.000 0.995 190 F CB -1.493 37.559 39.000 0.087 0.000 0.966 190 F HN 0.041 nan 8.300 nan 0.000 0.721 191 D N -0.725 119.809 120.400 0.223 0.000 2.323 191 D HA 0.028 4.668 4.640 -0.000 0.000 0.209 191 D C 1.386 177.788 176.300 0.170 0.000 0.973 191 D CA 1.494 55.595 54.000 0.168 0.000 0.874 191 D CB 0.423 41.288 40.800 0.108 0.000 0.930 191 D HN 0.401 nan 8.370 nan 0.000 0.521 192 T N -1.205 113.470 114.554 0.201 0.000 2.816 192 T HA 0.363 4.713 4.350 -0.000 0.000 0.299 192 T C -1.914 172.964 174.700 0.296 0.000 1.230 192 T CA -0.803 61.424 62.100 0.211 0.000 1.007 192 T CB 1.060 70.014 68.868 0.142 0.000 1.289 192 T HN -0.165 nan 8.240 nan 0.000 0.508 193 F N 3.026 123.079 119.950 0.172 0.000 2.405 193 F HA 0.523 5.050 4.527 -0.000 0.000 0.355 193 F C -0.089 175.827 175.800 0.194 0.000 1.121 193 F CA -1.020 57.100 58.000 0.201 0.000 1.112 193 F CB 0.858 39.942 39.000 0.141 0.000 1.126 193 F HN 0.436 nan 8.300 nan 0.000 0.481 194 D N 4.512 124.656 120.400 -0.427 0.000 2.456 194 D HA 0.222 4.862 4.640 -0.000 0.000 0.219 194 D C 1.171 177.152 176.300 -0.530 0.000 1.126 194 D CA -0.035 53.776 54.000 -0.314 0.000 0.890 194 D CB 1.250 41.968 40.800 -0.137 0.000 1.025 194 D HN 0.803 nan 8.370 nan 0.000 0.511 195 G N 1.901 110.500 108.800 -0.336 0.000 2.559 195 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 195 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 195 G C 1.277 176.122 174.900 -0.093 0.000 1.126 195 G CA 0.790 45.819 45.100 -0.117 0.000 0.778 195 G HN 0.498 nan 8.290 nan 0.000 0.543 196 S N -0.873 114.740 115.700 -0.145 0.000 2.593 196 S HA 0.200 4.670 4.470 -0.000 0.000 0.217 196 S C 1.788 176.236 174.600 -0.253 0.000 0.966 196 S CA 0.475 58.586 58.200 -0.148 0.000 0.914 196 S CB 0.295 63.413 63.200 -0.136 0.000 0.776 196 S HN 0.431 nan 8.310 nan 0.000 0.523 197 R N -0.736 119.557 120.500 -0.346 0.000 2.302 197 R HA 0.404 4.744 4.340 -0.000 0.000 0.187 197 R C -0.734 175.186 176.300 -0.633 0.000 0.904 197 R CA -0.064 55.670 56.100 -0.610 0.000 1.105 197 R CB 0.342 30.151 30.300 -0.818 0.000 1.239 197 R HN 0.434 nan 8.270 nan 0.000 0.620 198 W N -0.294 120.840 121.300 -0.276 0.000 2.655 198 W HA 0.720 5.380 4.660 -0.000 0.000 0.358 198 W C 0.025 176.445 176.519 -0.166 0.000 1.100 198 W CA -0.798 56.436 57.345 -0.185 0.000 1.195 198 W CB 1.457 30.867 29.460 -0.083 0.000 1.403 198 W HN 0.136 nan 8.180 nan 0.000 0.589 199 G N 0.710 109.403 108.800 -0.179 0.000 2.533 199 G HA2 0.702 4.662 3.960 -0.000 0.000 0.304 199 G HA3 0.702 4.662 3.960 -0.000 0.000 0.304 199 G C -1.611 173.060 174.900 -0.381 0.000 1.263 199 G CA -1.171 43.659 45.100 -0.450 0.000 0.964 199 G HN 0.307 nan 8.290 nan 0.000 0.479 200 K N 0.562 120.972 120.400 0.016 0.000 2.274 200 K HA 0.510 4.830 4.320 -0.000 0.000 0.262 200 K C 0.444 177.142 176.600 0.163 0.000 0.961 200 K CA -0.635 55.694 56.287 0.070 0.000 0.833 200 K CB 2.273 34.750 32.500 -0.039 0.000 1.102 200 K HN 0.571 nan 8.250 nan 0.000 0.436 201 G N 1.911 110.706 108.800 -0.008 0.000 2.441 201 G HA2 0.046 4.006 3.960 -0.000 0.000 0.243 201 G HA3 0.046 4.006 3.960 -0.000 0.000 0.243 201 G C -0.080 174.467 174.900 -0.589 0.000 1.281 201 G CA -0.152 44.515 45.100 -0.722 0.000 0.854 201 G HN 0.844 nan 8.290 nan 0.000 0.560 202 D N 0.479 120.510 120.400 -0.615 0.000 3.078 202 D HA 0.153 4.793 4.640 -0.000 0.000 0.363 202 D C -0.301 176.020 176.300 0.034 0.000 1.391 202 D CA -0.660 53.237 54.000 -0.172 0.000 0.754 202 D CB -0.522 40.300 40.800 0.037 0.000 1.238 202 D HN 0.553 nan 8.370 nan 0.000 0.500 203 W N -0.019 121.304 121.300 0.039 0.000 3.483 203 W HA 0.789 5.449 4.660 -0.000 0.000 0.378 203 W C -0.998 175.507 176.519 -0.023 0.000 1.097 203 W CA -1.004 56.352 57.345 0.019 0.000 1.075 203 W CB 0.547 30.027 29.460 0.034 0.000 1.534 203 W HN -0.021 nan 8.180 nan 0.000 0.610 204 T N -0.242 114.534 114.554 0.370 0.000 2.693 204 T HA 0.693 5.043 4.350 -0.000 0.000 0.304 204 T C -2.087 172.728 174.700 0.191 0.000 1.471 204 T CA -0.679 61.449 62.100 0.046 0.000 0.993 204 T CB 0.751 69.564 68.868 -0.091 0.000 1.554 204 T HN 0.970 nan 8.240 nan 0.000 0.496 205 F N -0.632 119.330 119.950 0.019 0.000 2.713 205 F HA 0.702 5.229 4.527 -0.000 0.000 0.311 205 F C -1.011 174.776 175.800 -0.020 0.000 1.141 205 F CA -1.375 56.618 58.000 -0.013 0.000 0.939 205 F CB -0.001 38.966 39.000 -0.055 0.000 1.325 205 F HN 0.327 nan 8.300 nan 0.000 0.453 206 D N 0.942 121.487 120.400 0.242 0.000 2.493 206 D HA 0.401 5.041 4.640 -0.000 0.000 0.240 206 D C 1.168 177.588 176.300 0.201 0.000 1.142 206 D CA 2.203 56.294 54.000 0.152 0.000 0.872 206 D CB 0.851 41.725 40.800 0.122 0.000 1.173 206 D HN 1.142 nan 8.370 nan 0.000 0.467 207 G N 2.302 111.177 108.800 0.125 0.000 2.217 207 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.246 207 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.246 207 G C 0.413 175.440 174.900 0.212 0.000 0.990 207 G CA -0.083 45.126 45.100 0.180 0.000 0.627 207 G HN 0.621 nan 8.290 nan 0.000 0.522 208 N N 0.820 119.514 118.700 -0.009 0.000 2.457 208 N HA 0.366 5.106 4.740 -0.000 0.000 0.250 208 N C 1.504 176.954 175.510 -0.100 0.000 0.982 208 N CA -0.492 52.491 53.050 -0.112 0.000 0.941 208 N CB 0.586 38.477 38.487 -0.994 0.000 1.120 208 N HN 0.582 nan 8.380 nan 0.000 0.505 209 R N 1.739 122.206 120.500 -0.055 0.000 2.328 209 R HA 0.067 4.407 4.340 -0.000 0.000 0.200 209 R C 0.519 176.819 176.300 0.001 0.000 0.983 209 R CA 0.025 56.088 56.100 -0.062 0.000 1.062 209 R CB -0.385 29.812 30.300 -0.171 0.000 0.956 209 R HN 0.248 nan 8.270 nan 0.000 0.479 210 V N -2.351 117.534 119.914 -0.048 0.000 3.046 210 V HA 0.496 4.616 4.120 -0.000 0.000 0.316 210 V C -1.276 174.773 176.094 -0.076 0.000 1.104 210 V CA -1.194 61.109 62.300 0.005 0.000 1.006 210 V CB 2.411 34.245 31.823 0.019 0.000 1.058 210 V HN -0.039 nan 8.190 nan 0.000 0.440 211 D N 2.512 122.888 120.400 -0.040 0.000 2.217 211 D HA 0.522 5.162 4.640 -0.000 0.000 0.243 211 D C -0.462 175.777 176.300 -0.102 0.000 1.054 211 D CA -0.038 53.916 54.000 -0.076 0.000 0.838 211 D CB 2.067 42.845 40.800 -0.036 0.000 1.162 211 D HN 0.604 nan 8.370 nan 0.000 0.472 212 L N 1.494 122.605 121.223 -0.187 0.000 2.331 212 L HA 0.386 4.726 4.340 -0.000 0.000 0.278 212 L C 0.842 177.595 176.870 -0.195 0.000 1.106 212 L CA 0.039 54.737 54.840 -0.237 0.000 0.824 212 L CB 1.178 42.960 42.059 -0.462 0.000 1.142 212 L HN 0.196 nan 8.230 nan 0.000 0.443 213 T N -0.837 113.635 114.554 -0.136 0.000 2.923 213 T HA 0.203 4.553 4.350 -0.000 0.000 0.311 213 T C 0.309 174.960 174.700 -0.080 0.000 1.183 213 T CA -0.596 61.449 62.100 -0.091 0.000 1.020 213 T CB 1.478 70.318 68.868 -0.046 0.000 1.165 213 T HN 0.752 nan 8.240 nan 0.000 0.482 214 D N 2.345 122.706 120.400 -0.065 0.000 2.263 214 D HA -0.079 4.560 4.640 -0.000 0.000 0.208 214 D C 1.429 177.701 176.300 -0.048 0.000 0.971 214 D CA 1.057 55.010 54.000 -0.078 0.000 0.867 214 D CB -0.035 40.726 40.800 -0.065 0.000 0.929 214 D HN 0.577 nan 8.370 nan 0.000 0.492 215 K N -0.110 120.283 120.400 -0.012 0.000 2.280 215 K HA -0.031 4.289 4.320 -0.000 0.000 0.202 215 K C 0.916 177.579 176.600 0.106 0.000 1.047 215 K CA 0.915 57.224 56.287 0.037 0.000 0.942 215 K CB -0.249 32.268 32.500 0.028 0.000 0.739 215 K HN 0.330 nan 8.250 nan 0.000 0.457 216 N N 0.373 119.097 118.700 0.040 0.000 2.251 216 N HA 0.163 4.903 4.740 -0.000 0.000 0.217 216 N C -0.681 174.745 175.510 -0.139 0.000 1.124 216 N CA -0.013 53.051 53.050 0.023 0.000 0.843 216 N CB 0.563 39.035 38.487 -0.026 0.000 1.024 216 N HN 0.024 nan 8.380 nan 0.000 0.501 217 I N 1.380 121.873 120.570 -0.128 0.000 2.499 217 I HA 0.332 4.502 4.170 -0.000 0.000 0.288 217 I C -1.399 174.602 176.117 -0.193 0.000 1.048 217 I CA -0.955 60.163 61.300 -0.304 0.000 1.062 217 I CB 1.329 39.165 38.000 -0.273 0.000 1.238 217 I HN -0.001 nan 8.210 nan 0.000 0.426 218 Y N 2.825 123.022 120.300 -0.173 0.000 2.662 218 Y HA 0.568 5.118 4.550 -0.000 0.000 0.334 218 Y C -0.927 174.932 175.900 -0.068 0.000 1.185 218 Y CA -1.452 56.570 58.100 -0.130 0.000 1.074 218 Y CB 0.700 39.111 38.460 -0.082 0.000 1.330 218 Y HN 0.433 nan 8.280 nan 0.000 0.458 219 S N 2.109 117.946 115.700 0.230 0.000 2.437 219 S HA 0.786 5.256 4.470 -0.000 0.000 0.305 219 S C -0.767 173.958 174.600 0.209 0.000 1.109 219 S CA -0.847 57.469 58.200 0.193 0.000 1.099 219 S CB 1.582 64.925 63.200 0.239 0.000 1.004 219 S HN 0.798 nan 8.310 nan 0.000 0.475 220 R N 1.586 122.199 120.500 0.189 0.000 2.514 220 R HA 0.266 4.605 4.340 -0.000 0.000 0.296 220 R C -1.252 175.118 176.300 0.116 0.000 1.012 220 R CA -0.380 55.805 56.100 0.142 0.000 0.897 220 R CB 0.910 31.300 30.300 0.150 0.000 1.184 220 R HN 0.846 nan 8.270 nan 0.000 0.440 221 D N 2.772 123.224 120.400 0.086 0.000 2.803 221 D HA -0.177 4.462 4.640 -0.000 0.000 0.233 221 D C 0.524 176.881 176.300 0.095 0.000 1.182 221 D CA 1.945 55.987 54.000 0.071 0.000 0.726 221 D CB -0.700 40.124 40.800 0.041 0.000 0.987 221 D HN 1.056 nan 8.370 nan 0.000 0.412 225 I N 4.956 125.258 120.570 -0.446 0.000 2.474 225 I HA 0.501 4.671 4.170 -0.000 0.000 0.294 225 I C -0.513 175.237 176.117 -0.612 0.000 1.005 225 I CA -0.709 60.265 61.300 -0.544 0.000 1.113 225 I CB 2.161 39.823 38.000 -0.563 0.000 1.289 225 I HN 0.379 nan 8.210 nan 0.000 0.436 226 L N 5.512 126.449 121.223 -0.476 0.000 2.322 226 L HA 0.805 5.144 4.340 -0.000 0.000 0.281 226 L C -0.164 176.553 176.870 -0.256 0.000 1.014 226 L CA -0.588 54.049 54.840 -0.338 0.000 0.815 226 L CB 1.816 43.734 42.059 -0.236 0.000 1.247 226 L HN 0.681 nan 8.230 nan 0.000 0.421 227 A N 4.331 127.035 122.820 -0.194 0.000 2.365 227 A HA 0.745 5.065 4.320 -0.000 0.000 0.318 227 A C -1.195 176.269 177.584 -0.199 0.000 1.091 227 A CA -0.481 51.441 52.037 -0.192 0.000 0.763 227 A CB 1.746 20.763 19.000 0.029 0.000 1.248 227 A HN 0.718 nan 8.150 nan 0.000 0.442 228 L N 3.085 124.128 121.223 -0.299 0.000 2.318 228 L HA 0.626 4.965 4.340 -0.000 0.000 0.277 228 L C -0.055 176.713 176.870 -0.171 0.000 1.008 228 L CA -0.070 54.675 54.840 -0.159 0.000 0.846 228 L CB 1.347 43.330 42.059 -0.126 0.000 1.220 228 L HN 0.996 nan 8.230 nan 0.000 0.423 229 T N 0.870 115.394 114.554 -0.049 0.000 2.901 229 T HA 0.454 4.804 4.350 -0.000 0.000 0.293 229 T C -0.278 174.507 174.700 0.142 0.000 1.084 229 T CA -0.926 61.168 62.100 -0.009 0.000 1.008 229 T CB 1.889 70.737 68.868 -0.034 0.000 1.170 229 T HN 0.597 nan 8.240 nan 0.000 0.509 230 R N 0.891 121.477 120.500 0.142 0.000 2.643 230 R HA 0.238 4.577 4.340 -0.000 0.000 0.270 230 R C 0.234 176.519 176.300 -0.024 0.000 1.061 230 R CA -0.525 55.626 56.100 0.085 0.000 1.107 230 R CB 0.443 30.728 30.300 -0.024 0.000 0.999 230 R HN 0.776 nan 8.270 nan 0.000 0.460 231 K N 2.299 122.634 120.400 -0.107 0.000 2.466 231 K HA -0.037 4.283 4.320 -0.000 0.000 0.278 231 K C 0.485 177.046 176.600 -0.064 0.000 1.048 231 K CA 1.358 57.601 56.287 -0.074 0.000 1.088 231 K CB 0.133 32.570 32.500 -0.105 0.000 0.884 231 K HN 0.830 nan 8.250 nan 0.000 0.478 232 G N 3.347 112.129 108.800 -0.030 0.000 2.376 232 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.208 232 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.208 232 G C -0.122 174.775 174.900 -0.005 0.000 1.032 232 G CA -0.230 44.857 45.100 -0.022 0.000 0.641 232 G HN 0.621 nan 8.290 nan 0.000 0.503 233 Q N 1.291 121.090 119.800 -0.002 0.000 2.916 233 Q HA 0.412 4.752 4.340 -0.000 0.000 0.314 233 Q C -0.958 175.065 176.000 0.039 0.000 1.194 233 Q CA -0.094 55.718 55.803 0.015 0.000 1.079 233 Q CB 0.406 29.146 28.738 0.003 0.000 1.322 233 Q HN 0.586 nan 8.270 nan 0.000 0.500 234 E N 1.498 121.730 120.200 0.054 0.000 2.079 234 E HA 0.243 4.593 4.350 -0.000 0.000 0.252 234 E C -0.659 176.025 176.600 0.140 0.000 0.992 234 E CA -0.260 56.199 56.400 0.098 0.000 0.829 234 E CB 0.708 30.455 29.700 0.078 0.000 1.158 234 E HN 0.449 nan 8.360 nan 0.000 0.435 235 S N 1.656 117.480 115.700 0.206 0.000 2.683 235 S HA 0.601 5.071 4.470 -0.000 0.000 0.264 235 S C -1.017 173.790 174.600 0.346 0.000 1.066 235 S CA -1.085 57.233 58.200 0.196 0.000 0.846 235 S CB 0.986 64.230 63.200 0.075 0.000 1.114 235 S HN 0.398 nan 8.310 nan 0.000 0.476 236 F N 0.000 119.965 119.950 0.026 0.000 2.286 236 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 236 F CA 0.000 58.003 58.000 0.004 0.000 1.383 236 F CB 0.000 38.955 39.000 -0.075 0.000 1.145 236 F HN 0.000 nan 8.300 nan 0.000 0.574