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 3m1g_1_A DATA FIRST_RESID 26 DATA SEQUENCE NYIDDRIVAD VPAGSEPIAQ EDGTFHWPVE AGRYRLVAAR ACPWAHRTVI DATA SEQUENCE TRRLLGLENV ISLGLTGPTH DXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXITV PALVEESSKK VVTNDYPSIT IDFNLEWKQF HREGAPNLYP DATA SEQUENCE AELREEXAPV XKRIFTEVNN GVYRTGFAGS QEAHNEAYKR LWVALDWLED DATA SEQUENCE RLSTRRYLXG DHITEADIRL YPTLVRFDAV YHGHFKCGRN KITEXPNLWG DATA SEQUENCE YLRDLFQTPG FGDTTDFTEI KQHYYITHAE INPTRIVPVG PDLSGFATPH DATA SEQUENCE GREKLGGSPF AEGVTLPGPI PAGEEVKNPE PFQ 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 26 N HA 0.000 nan 4.740 nan 0.000 0.220 26 N C 0.000 175.577 175.510 0.112 0.000 1.280 26 N CA 0.000 53.094 53.050 0.073 0.000 0.885 26 N CB 0.000 38.509 38.487 0.037 0.000 1.341 27 Y N 2.342 122.651 120.300 0.014 0.000 2.605 27 Y HA 0.400 4.953 4.550 0.005 0.000 0.336 27 Y C -0.453 175.457 175.900 0.017 0.000 1.111 27 Y CA -0.546 57.562 58.100 0.013 0.000 1.422 27 Y CB 0.325 38.788 38.460 0.005 0.000 1.193 27 Y HN 0.292 nan 8.280 nan 0.000 0.526 28 I N 7.284 127.571 120.570 -0.471 0.000 2.411 28 I HA 0.197 4.370 4.170 0.005 0.000 0.284 28 I C -0.671 175.135 176.117 -0.518 0.000 1.012 28 I CA -0.650 60.422 61.300 -0.381 0.000 1.119 28 I CB 1.669 39.575 38.000 -0.157 0.000 1.261 28 I HN 0.572 nan 8.210 nan 0.000 0.448 29 D N 3.038 123.151 120.400 -0.479 0.000 2.788 29 D HA 0.156 4.799 4.640 0.005 0.000 0.289 29 D C -0.009 176.243 176.300 -0.080 0.000 1.340 29 D CA -0.442 53.353 54.000 -0.341 0.000 0.831 29 D CB 0.120 40.694 40.800 -0.377 0.000 1.103 29 D HN 0.189 nan 8.370 nan 0.000 0.476 30 D N 1.082 121.489 120.400 0.011 0.000 2.354 30 D HA 0.267 4.910 4.640 0.005 0.000 0.238 30 D C 0.425 176.779 176.300 0.091 0.000 1.250 30 D CA 0.302 54.417 54.000 0.193 0.000 0.911 30 D CB 0.963 41.986 40.800 0.371 0.000 1.163 30 D HN 0.133 nan 8.370 nan 0.000 0.456 31 R N -0.006 120.602 120.500 0.180 0.000 2.725 31 R HA 0.550 4.893 4.340 0.005 0.000 0.277 31 R C -0.688 175.609 176.300 -0.005 0.000 0.987 31 R CA -0.793 55.295 56.100 -0.020 0.000 0.901 31 R CB 1.748 31.950 30.300 -0.163 0.000 1.207 31 R HN 0.307 nan 8.270 nan 0.000 0.463 32 I N 3.338 123.855 120.570 -0.088 0.000 2.321 32 I HA 0.341 4.515 4.170 0.005 0.000 0.291 32 I C 0.097 176.119 176.117 -0.159 0.000 0.998 32 I CA -0.856 60.388 61.300 -0.094 0.000 1.227 32 I CB 1.315 39.211 38.000 -0.173 0.000 1.368 32 I HN 0.309 nan 8.210 nan 0.000 0.466 33 V N 2.575 122.387 119.914 -0.169 0.000 3.040 33 V HA 0.714 4.837 4.120 0.005 0.000 0.312 33 V C 0.644 176.636 176.094 -0.170 0.000 1.115 33 V CA -0.522 61.664 62.300 -0.190 0.000 0.998 33 V CB 1.767 33.464 31.823 -0.209 0.000 1.042 33 V HN 0.749 nan 8.190 nan 0.000 0.433 34 A N 0.406 123.142 122.820 -0.141 0.000 2.014 34 A HA 0.008 4.332 4.320 0.005 0.000 0.218 34 A C 1.315 178.876 177.584 -0.039 0.000 1.163 34 A CA 1.617 53.598 52.037 -0.093 0.000 0.652 34 A CB -0.548 18.416 19.000 -0.061 0.000 0.808 34 A HN 0.930 nan 8.150 nan 0.000 0.449 35 D N -0.470 119.919 120.400 -0.018 0.000 2.325 35 D HA 0.207 4.850 4.640 0.005 0.000 0.225 35 D C -0.356 175.961 176.300 0.029 0.000 1.096 35 D CA 0.336 54.343 54.000 0.011 0.000 0.844 35 D CB 0.475 41.290 40.800 0.025 0.000 0.925 35 D HN 0.133 nan 8.370 nan 0.000 0.513 36 V N 2.886 122.818 119.914 0.029 0.000 2.459 36 V HA 0.318 4.441 4.120 0.005 0.000 0.295 36 V C -2.146 173.968 176.094 0.034 0.000 1.029 36 V CA -1.621 60.706 62.300 0.045 0.000 0.874 36 V CB 2.481 34.353 31.823 0.082 0.000 0.985 36 V HN -0.075 nan 8.190 nan 0.000 0.438 37 P HA 0.377 nan 4.420 nan 0.000 0.279 37 P C -0.603 176.723 177.300 0.043 0.000 1.252 37 P CA -0.435 62.683 63.100 0.031 0.000 0.811 37 P CB 1.130 32.843 31.700 0.021 0.000 1.035 38 A N 0.945 123.796 122.820 0.051 0.000 2.511 38 A HA 0.429 4.752 4.320 0.005 0.000 0.242 38 A C 1.446 179.058 177.584 0.046 0.000 1.069 38 A CA 0.895 52.970 52.037 0.063 0.000 0.763 38 A CB -1.486 17.562 19.000 0.079 0.000 1.001 38 A HN 0.883 nan 8.150 nan 0.000 0.498 39 G N 0.982 109.810 108.800 0.047 0.000 2.241 39 G HA2 -0.214 3.749 3.960 0.005 0.000 0.244 39 G HA3 -0.214 3.749 3.960 0.005 0.000 0.244 39 G C 0.793 175.704 174.900 0.019 0.000 0.998 39 G CA 0.707 45.824 45.100 0.028 0.000 0.621 39 G HN 1.794 nan 8.290 nan 0.000 0.519 40 S N 1.310 117.024 115.700 0.024 0.000 2.572 40 S HA 0.439 4.912 4.470 0.005 0.000 0.279 40 S C 0.973 175.549 174.600 -0.041 0.000 1.341 40 S CA 0.577 58.775 58.200 -0.004 0.000 1.043 40 S CB 0.379 63.581 63.200 0.005 0.000 0.887 40 S HN 0.838 nan 8.310 nan 0.000 0.516 41 E N 3.622 123.770 120.200 -0.088 0.000 2.422 41 E HA 0.210 4.563 4.350 0.005 0.000 0.260 41 E C -2.501 173.926 176.600 -0.288 0.000 1.108 41 E CA -1.568 54.716 56.400 -0.193 0.000 0.943 41 E CB -0.467 29.142 29.700 -0.152 0.000 0.961 41 E HN 0.317 nan 8.360 nan 0.000 0.443 42 P HA 0.060 nan 4.420 nan 0.000 0.268 42 P C -0.707 176.532 177.300 -0.101 0.000 1.205 42 P CA 0.070 62.776 63.100 -0.657 0.000 0.771 42 P CB 0.345 31.221 31.700 -1.373 0.000 0.858 43 I N 1.943 122.533 120.570 0.033 0.000 2.339 43 I HA 0.323 4.496 4.170 0.005 0.000 0.290 43 I C 0.699 176.781 176.117 -0.058 0.000 0.994 43 I CA -1.262 60.062 61.300 0.041 0.000 1.191 43 I CB 0.770 38.769 38.000 -0.002 0.000 1.343 43 I HN 0.345 nan 8.210 nan 0.000 0.458 44 A N 7.622 130.315 122.820 -0.211 0.000 2.488 44 A HA 0.297 4.620 4.320 0.005 0.000 0.249 44 A C 0.261 177.566 177.584 -0.467 0.000 1.083 44 A CA -0.222 51.391 52.037 -0.707 0.000 0.768 44 A CB 0.163 18.820 19.000 -0.570 0.000 1.017 44 A HN 0.659 nan 8.150 nan 0.000 0.496 45 Q N 1.298 120.779 119.800 -0.531 0.000 2.215 45 Q HA 0.221 4.564 4.340 0.005 0.000 0.256 45 Q C 0.657 176.483 176.000 -0.290 0.000 0.972 45 Q CA -0.499 55.068 55.803 -0.393 0.000 0.889 45 Q CB 1.082 29.535 28.738 -0.475 0.000 1.281 45 Q HN 0.857 nan 8.270 nan 0.000 0.456 46 E N 0.814 120.895 120.200 -0.199 0.000 2.171 46 E HA -0.224 4.129 4.350 0.005 0.000 0.197 46 E C 0.467 176.994 176.600 -0.122 0.000 0.997 46 E CA 1.498 57.815 56.400 -0.138 0.000 0.810 46 E CB 0.217 29.860 29.700 -0.096 0.000 0.738 46 E HN 0.568 nan 8.360 nan 0.000 0.467 47 D N -1.074 119.250 120.400 -0.125 0.000 2.328 47 D HA 0.023 4.666 4.640 0.005 0.000 0.226 47 D C 1.223 177.471 176.300 -0.087 0.000 1.066 47 D CA 0.710 54.660 54.000 -0.083 0.000 0.861 47 D CB 0.258 41.026 40.800 -0.052 0.000 0.912 47 D HN 0.212 nan 8.370 nan 0.000 0.521 48 G N -0.049 108.663 108.800 -0.147 0.000 2.199 48 G HA2 -0.294 3.669 3.960 0.005 0.000 0.254 48 G HA3 -0.294 3.669 3.960 0.005 0.000 0.254 48 G C 0.596 175.402 174.900 -0.157 0.000 0.982 48 G CA 0.648 45.662 45.100 -0.144 0.000 0.632 48 G HN 0.810 nan 8.290 nan 0.000 0.529 49 T N -1.547 112.918 114.554 -0.149 0.000 2.810 49 T HA 0.743 5.096 4.350 0.005 0.000 0.277 49 T C -0.081 174.502 174.700 -0.196 0.000 0.973 49 T CA -0.480 61.605 62.100 -0.024 0.000 0.949 49 T CB 1.635 70.534 68.868 0.053 0.000 1.075 49 T HN 0.430 nan 8.240 nan 0.000 0.537 50 F N -0.743 119.247 119.950 0.065 0.000 2.563 50 F HA 0.456 4.986 4.527 0.005 0.000 0.316 50 F C 0.472 176.431 175.800 0.265 0.000 1.076 50 F CA -0.925 57.100 58.000 0.043 0.000 0.921 50 F CB 2.017 41.011 39.000 -0.011 0.000 1.209 50 F HN 0.670 nan 8.300 nan 0.000 0.462 51 H N 0.656 119.854 119.070 0.214 0.000 2.481 51 H HA 0.273 4.832 4.556 0.005 0.000 0.333 51 H C -1.279 174.163 175.328 0.190 0.000 1.066 51 H CA -0.873 55.307 56.048 0.220 0.000 1.209 51 H CB 1.352 31.173 29.762 0.099 0.000 1.445 51 H HN 0.520 nan 8.280 nan 0.000 0.488 52 W N 4.126 125.517 121.300 0.151 0.000 2.578 52 W HA 0.316 4.979 4.660 0.005 0.000 0.353 52 W C -2.301 174.245 176.519 0.046 0.000 1.088 52 W CA -2.353 55.061 57.345 0.115 0.000 1.235 52 W CB 0.361 29.886 29.460 0.108 0.000 1.362 52 W HN 0.406 nan 8.180 nan 0.000 0.592 53 P HA 0.164 nan 4.420 nan 0.000 0.290 53 P C -0.514 176.823 177.300 0.062 0.000 1.276 53 P CA -0.264 62.919 63.100 0.139 0.000 0.808 53 P CB 1.320 33.098 31.700 0.130 0.000 0.966 54 V N 1.294 121.058 119.914 -0.250 0.000 2.529 54 V HA 0.356 4.479 4.120 0.005 0.000 0.292 54 V C 0.070 175.944 176.094 -0.366 0.000 1.028 54 V CA 0.129 61.979 62.300 -0.751 0.000 1.074 54 V CB -0.600 30.461 31.823 -1.270 0.000 0.958 54 V HN 0.803 nan 8.190 nan 0.000 0.481 55 E N 3.665 123.675 120.200 -0.317 0.000 2.401 55 E HA 0.722 5.075 4.350 0.005 0.000 0.280 55 E C -0.847 175.741 176.600 -0.019 0.000 1.039 55 E CA -0.923 55.427 56.400 -0.084 0.000 0.814 55 E CB 1.632 31.375 29.700 0.072 0.000 1.275 55 E HN 1.087 nan 8.360 nan 0.000 0.448 56 A N 0.615 123.490 122.820 0.092 0.000 2.371 56 A HA 0.591 4.914 4.320 0.005 0.000 0.257 56 A C 1.246 178.872 177.584 0.070 0.000 1.089 56 A CA 0.492 52.610 52.037 0.135 0.000 0.794 56 A CB -0.263 18.901 19.000 0.274 0.000 1.029 56 A HN 1.636 nan 8.150 nan 0.000 0.488 57 G N 0.840 109.663 108.800 0.038 0.000 2.148 57 G HA2 -0.291 3.672 3.960 0.005 0.000 0.254 57 G HA3 -0.291 3.672 3.960 0.005 0.000 0.254 57 G C 0.932 175.785 174.900 -0.079 0.000 0.981 57 G CA 0.978 46.074 45.100 -0.008 0.000 0.670 57 G HN 0.988 nan 8.290 nan 0.000 0.528 58 R N -1.378 119.017 120.500 -0.176 0.000 2.221 58 R HA 0.386 4.729 4.340 0.005 0.000 0.195 58 R C 0.175 176.169 176.300 -0.509 0.000 0.956 58 R CA 0.366 56.204 56.100 -0.437 0.000 1.064 58 R CB 0.315 30.150 30.300 -0.776 0.000 1.049 58 R HN 0.382 nan 8.270 nan 0.000 0.534 59 Y N -0.175 120.150 120.300 0.040 0.000 2.509 59 Y HA 0.484 5.037 4.550 0.005 0.000 0.341 59 Y C -0.455 175.422 175.900 -0.039 0.000 1.038 59 Y CA -1.156 56.944 58.100 -0.000 0.000 1.089 59 Y CB 1.306 39.785 38.460 0.033 0.000 1.241 59 Y HN -0.168 nan 8.280 nan 0.000 0.468 60 R N 2.089 122.663 120.500 0.122 0.000 2.534 60 R HA 0.603 4.946 4.340 0.005 0.000 0.301 60 R C -1.921 174.398 176.300 0.031 0.000 0.961 60 R CA -1.006 55.118 56.100 0.039 0.000 0.871 60 R CB 1.246 31.554 30.300 0.014 0.000 1.170 60 R HN 0.739 nan 8.270 nan 0.000 0.446 61 L N 5.343 126.573 121.223 0.012 0.000 2.281 61 L HA 0.321 4.664 4.340 0.005 0.000 0.285 61 L C -1.245 175.631 176.870 0.011 0.000 1.074 61 L CA -0.041 54.815 54.840 0.028 0.000 0.817 61 L CB 1.497 43.586 42.059 0.051 0.000 1.168 61 L HN 0.390 nan 8.230 nan 0.000 0.434 62 V N 6.270 126.191 119.914 0.011 0.000 2.347 62 V HA 0.853 4.976 4.120 0.005 0.000 0.280 62 V C 0.355 176.455 176.094 0.010 0.000 1.021 62 V CA 0.072 62.373 62.300 0.002 0.000 0.847 62 V CB 0.525 32.346 31.823 -0.005 0.000 0.990 62 V HN 1.021 nan 8.190 nan 0.000 0.444 63 A N 4.284 127.106 122.820 0.003 0.000 2.483 63 A HA 1.058 5.381 4.320 0.005 0.000 0.286 63 A C -0.597 176.977 177.584 -0.017 0.000 1.207 63 A CA -0.373 51.669 52.037 0.009 0.000 0.764 63 A CB 2.019 21.030 19.000 0.017 0.000 1.341 63 A HN 1.340 nan 8.150 nan 0.000 0.428 64 A N -0.267 122.537 122.820 -0.026 0.000 2.422 64 A HA 0.616 4.939 4.320 0.005 0.000 0.302 64 A C 0.571 178.097 177.584 -0.096 0.000 1.041 64 A CA -0.678 51.319 52.037 -0.068 0.000 0.708 64 A CB 0.991 19.933 19.000 -0.096 0.000 1.257 64 A HN 0.671 nan 8.150 nan 0.000 0.414 65 R N 1.464 121.891 120.500 -0.121 0.000 2.105 65 R HA -0.181 4.162 4.340 0.005 0.000 0.239 65 R C 2.005 178.193 176.300 -0.186 0.000 1.135 65 R CA 1.820 57.813 56.100 -0.179 0.000 0.967 65 R CB -0.789 29.420 30.300 -0.152 0.000 0.861 65 R HN 0.842 nan 8.270 nan 0.000 0.442 66 A N 0.235 122.970 122.820 -0.143 0.000 2.067 66 A HA -0.065 4.258 4.320 0.005 0.000 0.217 66 A C 1.214 178.792 177.584 -0.011 0.000 1.156 66 A CA 0.432 52.418 52.037 -0.086 0.000 0.683 66 A CB -0.224 18.656 19.000 -0.200 0.000 0.808 66 A HN 0.397 nan 8.150 nan 0.000 0.455 67 C N 1.752 121.021 119.300 -0.052 0.000 2.394 67 C HA 0.471 4.934 4.460 0.005 0.000 0.362 67 C C -0.588 174.446 174.990 0.073 0.000 1.268 67 C CA -1.661 57.391 59.018 0.056 0.000 1.828 67 C CB 0.658 28.444 27.740 0.076 0.000 2.442 67 C HN 0.417 nan 8.230 nan 0.000 0.549 68 P HA -0.074 nan 4.420 nan 0.000 0.219 68 P C 1.020 178.229 177.300 -0.152 0.000 1.150 68 P CA 1.686 64.734 63.100 -0.087 0.000 0.814 68 P CB -0.003 31.555 31.700 -0.238 0.000 0.787 69 W N 1.149 122.473 121.300 0.040 0.000 2.358 69 W HA 0.038 4.700 4.660 0.004 0.000 0.303 69 W C 2.783 179.273 176.519 -0.047 0.000 1.208 69 W CA 0.788 58.022 57.345 -0.185 0.000 1.274 69 W CB -1.635 27.454 29.460 -0.617 0.000 1.138 69 W HN -0.080 nan 8.180 nan 0.000 0.515 70 A N -0.310 122.645 122.820 0.225 0.000 1.933 70 A HA -0.250 4.073 4.320 0.005 0.000 0.218 70 A C 1.736 179.423 177.584 0.172 0.000 1.175 70 A CA 1.884 54.021 52.037 0.167 0.000 0.628 70 A CB -1.378 17.690 19.000 0.114 0.000 0.814 70 A HN 0.568 nan 8.150 nan 0.000 0.444 71 H N -0.448 118.648 119.070 0.043 0.000 2.352 71 H HA -0.149 4.411 4.556 0.005 0.000 0.299 71 H C 2.415 177.763 175.328 0.033 0.000 1.097 71 H CA 1.369 57.434 56.048 0.029 0.000 1.311 71 H CB 0.062 29.846 29.762 0.037 0.000 1.377 71 H HN 0.466 nan 8.280 nan 0.000 0.504 72 R N -0.437 120.143 120.500 0.133 0.000 2.096 72 R HA -0.151 4.192 4.340 0.005 0.000 0.240 72 R C 2.670 179.005 176.300 0.057 0.000 1.139 72 R CA 2.060 58.197 56.100 0.063 0.000 0.952 72 R CB -0.613 29.764 30.300 0.128 0.000 0.854 72 R HN 0.507 nan 8.270 nan 0.000 0.436 73 T N -1.331 113.284 114.554 0.101 0.000 2.821 73 T HA -0.043 4.310 4.350 0.005 0.000 0.267 73 T C 2.051 176.846 174.700 0.158 0.000 1.046 73 T CA 1.203 63.380 62.100 0.129 0.000 1.139 73 T CB -0.362 68.562 68.868 0.094 0.000 0.871 73 T HN 0.012 nan 8.240 nan 0.000 0.454 74 V N 1.328 121.302 119.914 0.100 0.000 2.358 74 V HA -0.007 4.117 4.120 0.005 0.000 0.246 74 V C 2.693 178.767 176.094 -0.033 0.000 1.047 74 V CA 1.393 63.721 62.300 0.045 0.000 1.035 74 V CB -0.637 31.224 31.823 0.063 0.000 0.658 74 V HN 0.472 nan 8.190 nan 0.000 0.452 75 I N 0.122 120.645 120.570 -0.078 0.000 2.179 75 I HA -0.235 3.938 4.170 0.005 0.000 0.242 75 I C 2.550 178.516 176.117 -0.251 0.000 1.088 75 I CA 1.903 63.028 61.300 -0.292 0.000 1.357 75 I CB -0.607 37.059 38.000 -0.557 0.000 1.051 75 I HN 0.305 nan 8.210 nan 0.000 0.409 76 T N 0.129 114.610 114.554 -0.122 0.000 2.777 76 T HA -0.200 4.153 4.350 0.005 0.000 0.266 76 T C 1.989 176.624 174.700 -0.109 0.000 1.040 76 T CA 1.262 63.328 62.100 -0.056 0.000 1.141 76 T CB -0.295 68.637 68.868 0.106 0.000 0.868 76 T HN 0.296 nan 8.240 nan 0.000 0.444 77 R N 0.962 121.392 120.500 -0.116 0.000 2.091 77 R HA -0.113 4.230 4.340 0.005 0.000 0.238 77 R C 2.572 178.714 176.300 -0.263 0.000 1.136 77 R CA 1.675 57.579 56.100 -0.326 0.000 0.959 77 R CB -0.144 29.971 30.300 -0.308 0.000 0.856 77 R HN 0.262 nan 8.270 nan 0.000 0.437 78 R N 0.326 120.707 120.500 -0.198 0.000 2.066 78 R HA -0.063 4.280 4.340 0.005 0.000 0.232 78 R C 2.369 178.554 176.300 -0.192 0.000 1.131 78 R CA 1.462 57.453 56.100 -0.180 0.000 0.955 78 R CB -0.329 29.876 30.300 -0.159 0.000 0.851 78 R HN 0.270 nan 8.270 nan 0.000 0.432 79 L N 0.510 121.609 121.223 -0.207 0.000 2.042 79 L HA -0.191 4.152 4.340 0.005 0.000 0.210 79 L C 2.171 178.893 176.870 -0.247 0.000 1.076 79 L CA 1.233 55.950 54.840 -0.205 0.000 0.749 79 L CB -0.250 41.712 42.059 -0.161 0.000 0.893 79 L HN 0.316 nan 8.230 nan 0.000 0.432 80 L N -0.810 120.248 121.223 -0.275 0.000 2.492 80 L HA 0.122 4.465 4.340 0.005 0.000 0.223 80 L C 1.262 177.983 176.870 -0.247 0.000 1.132 80 L CA 0.495 55.114 54.840 -0.369 0.000 0.850 80 L CB -0.434 41.296 42.059 -0.549 0.000 0.966 80 L HN 0.474 nan 8.230 nan 0.000 0.454 81 G N 0.763 109.444 108.800 -0.198 0.000 2.248 81 G HA2 -0.258 3.705 3.960 0.005 0.000 0.263 81 G HA3 -0.258 3.705 3.960 0.005 0.000 0.263 81 G C 0.416 175.251 174.900 -0.108 0.000 1.082 81 G CA -0.035 44.989 45.100 -0.127 0.000 0.863 81 G HN 0.314 nan 8.290 nan 0.000 0.495 82 L N -0.734 120.363 121.223 -0.211 0.000 2.628 82 L HA 0.232 4.575 4.340 0.005 0.000 0.229 82 L C 2.177 178.886 176.870 -0.267 0.000 1.137 82 L CA 0.244 54.918 54.840 -0.278 0.000 0.909 82 L CB -0.001 41.706 42.059 -0.586 0.000 1.137 82 L HN 0.367 nan 8.230 nan 0.000 0.470 83 E N 1.113 121.199 120.200 -0.190 0.000 2.204 83 E HA -0.173 4.180 4.350 0.005 0.000 0.194 83 E C 1.372 177.909 176.600 -0.106 0.000 0.989 83 E CA 1.209 57.517 56.400 -0.153 0.000 0.824 83 E CB -0.001 29.628 29.700 -0.118 0.000 0.756 83 E HN 0.566 nan 8.360 nan 0.000 0.477 84 N N 0.266 118.924 118.700 -0.070 0.000 2.398 84 N HA -0.075 4.668 4.740 0.005 0.000 0.188 84 N C 1.338 176.842 175.510 -0.009 0.000 1.122 84 N CA 0.870 53.901 53.050 -0.031 0.000 0.866 84 N CB 0.452 38.936 38.487 -0.005 0.000 0.970 84 N HN 0.224 nan 8.380 nan 0.000 0.462 85 V N -3.653 116.236 119.914 -0.040 0.000 3.539 85 V HA 0.503 4.626 4.120 0.005 0.000 0.262 85 V C 0.522 176.561 176.094 -0.091 0.000 1.381 85 V CA -0.157 62.137 62.300 -0.010 0.000 1.060 85 V CB 0.042 31.924 31.823 0.099 0.000 0.842 85 V HN -0.001 nan 8.190 nan 0.000 0.445 86 I N 2.676 123.124 120.570 -0.203 0.000 2.418 86 I HA 0.539 4.712 4.170 0.005 0.000 0.287 86 I C 0.408 176.441 176.117 -0.140 0.000 1.008 86 I CA -0.408 60.771 61.300 -0.202 0.000 1.104 86 I CB 2.212 39.961 38.000 -0.419 0.000 1.264 86 I HN 0.308 nan 8.210 nan 0.000 0.438 87 S N 6.306 121.962 115.700 -0.072 0.000 2.634 87 S HA 0.654 5.127 4.470 0.005 0.000 0.261 87 S C -0.624 173.943 174.600 -0.054 0.000 1.271 87 S CA -0.644 57.522 58.200 -0.057 0.000 0.985 87 S CB 1.730 64.909 63.200 -0.034 0.000 0.968 87 S HN 0.466 nan 8.310 nan 0.000 0.568 88 L N 0.632 121.827 121.223 -0.046 0.000 2.406 88 L HA 0.750 5.093 4.340 0.005 0.000 0.272 88 L C -0.143 176.710 176.870 -0.029 0.000 0.980 88 L CA -0.036 54.781 54.840 -0.039 0.000 0.831 88 L CB 1.350 43.380 42.059 -0.049 0.000 1.253 88 L HN 0.987 nan 8.230 nan 0.000 0.406 89 G N 5.545 114.332 108.800 -0.022 0.000 2.416 89 G HA2 0.611 4.574 3.960 0.005 0.000 0.324 89 G HA3 0.611 4.574 3.960 0.005 0.000 0.324 89 G C -1.383 173.504 174.900 -0.022 0.000 1.194 89 G CA -0.550 44.538 45.100 -0.020 0.000 0.922 89 G HN 0.563 nan 8.290 nan 0.000 0.467 90 L N 2.362 123.569 121.223 -0.026 0.000 2.282 90 L HA 0.734 5.077 4.340 0.005 0.000 0.288 90 L C 0.638 177.492 176.870 -0.028 0.000 1.033 90 L CA -0.535 54.287 54.840 -0.031 0.000 0.807 90 L CB 1.966 44.002 42.059 -0.038 0.000 1.209 90 L HN 0.792 nan 8.230 nan 0.000 0.423 91 T N -0.730 113.806 114.554 -0.031 0.000 2.671 91 T HA 0.559 4.912 4.350 0.005 0.000 0.300 91 T C -0.065 174.612 174.700 -0.039 0.000 1.238 91 T CA -0.546 61.538 62.100 -0.027 0.000 1.020 91 T CB 1.194 70.050 68.868 -0.020 0.000 1.503 91 T HN 0.568 nan 8.240 nan 0.000 0.497 92 G N 0.965 109.747 108.800 -0.030 0.000 2.503 92 G HA2 0.573 4.537 3.960 0.005 0.000 0.257 92 G HA3 0.573 4.537 3.960 0.005 0.000 0.257 92 G C -2.716 172.141 174.900 -0.072 0.000 1.214 92 G CA -1.200 43.873 45.100 -0.045 0.000 0.839 92 G HN 0.651 nan 8.290 nan 0.000 0.559 93 P HA 0.174 nan 4.420 nan 0.000 0.270 93 P C 0.853 178.147 177.300 -0.011 0.000 1.223 93 P CA 0.127 63.149 63.100 -0.129 0.000 0.785 93 P CB 1.014 32.496 31.700 -0.363 0.000 0.923 94 T N -4.586 109.957 114.554 -0.018 0.000 3.048 94 T HA 0.040 4.393 4.350 0.005 0.000 0.254 94 T C 1.331 176.010 174.700 -0.035 0.000 0.942 94 T CA 0.113 62.182 62.100 -0.051 0.000 0.931 94 T CB -0.590 68.186 68.868 -0.154 0.000 1.220 94 T HN 0.275 nan 8.240 nan 0.000 0.503 95 H N 2.842 121.960 119.070 0.079 0.000 2.495 95 H HA 0.113 4.672 4.556 0.005 0.000 0.287 95 H C 0.733 176.096 175.328 0.059 0.000 1.033 95 H CA 1.206 57.266 56.048 0.020 0.000 1.307 95 H CB -0.213 29.493 29.762 -0.092 0.000 1.401 95 H HN 0.684 nan 8.280 nan 0.000 0.555 134 T N 3.654 118.171 114.554 -0.062 0.000 2.928 134 T HA 0.420 4.773 4.350 0.005 0.000 0.305 134 T C -0.033 174.610 174.700 -0.095 0.000 1.035 134 T CA -0.120 61.902 62.100 -0.129 0.000 1.145 134 T CB 1.027 69.825 68.868 -0.117 0.000 0.963 134 T HN 0.419 nan 8.240 nan 0.000 0.545 135 V N 6.505 126.338 119.914 -0.135 0.000 2.628 135 V HA 0.451 4.574 4.120 0.005 0.000 0.306 135 V C -1.987 174.154 176.094 0.078 0.000 1.045 135 V CA -2.145 60.141 62.300 -0.023 0.000 0.905 135 V CB 1.966 33.777 31.823 -0.020 0.000 0.997 135 V HN 0.741 nan 8.190 nan 0.000 0.436 136 P HA 0.499 nan 4.420 nan 0.000 0.274 136 P C -1.093 176.260 177.300 0.088 0.000 1.231 136 P CA -0.234 62.934 63.100 0.113 0.000 0.790 136 P CB 1.402 33.184 31.700 0.136 0.000 0.951 137 A N 2.386 125.226 122.820 0.033 0.000 2.549 137 A HA 0.635 4.959 4.320 0.005 0.000 0.297 137 A C -1.117 176.451 177.584 -0.026 0.000 1.061 137 A CA -0.784 51.249 52.037 -0.006 0.000 0.690 137 A CB 1.001 19.990 19.000 -0.018 0.000 1.287 137 A HN 0.440 nan 8.150 nan 0.000 0.402 138 L N 1.816 122.995 121.223 -0.074 0.000 2.275 138 L HA 0.597 4.940 4.340 0.005 0.000 0.288 138 L C -0.745 176.062 176.870 -0.105 0.000 1.046 138 L CA -0.742 54.048 54.840 -0.082 0.000 0.805 138 L CB 1.548 43.519 42.059 -0.147 0.000 1.193 138 L HN 0.452 nan 8.230 nan 0.000 0.426 139 V N 2.645 122.542 119.914 -0.028 0.000 2.604 139 V HA 0.214 4.337 4.120 0.005 0.000 0.305 139 V C -0.004 176.121 176.094 0.053 0.000 1.043 139 V CA -0.788 61.498 62.300 -0.024 0.000 0.888 139 V CB 1.968 33.785 31.823 -0.011 0.000 0.995 139 V HN 0.724 nan 8.190 nan 0.000 0.429 140 E N 3.031 123.246 120.200 0.023 0.000 2.166 140 E HA 0.102 4.455 4.350 0.005 0.000 0.279 140 E C 0.765 177.374 176.600 0.015 0.000 1.095 140 E CA -0.015 56.415 56.400 0.050 0.000 0.888 140 E CB 0.698 30.458 29.700 0.100 0.000 1.041 140 E HN 0.712 nan 8.360 nan 0.000 0.414 141 E N 2.022 122.211 120.200 -0.017 0.000 2.097 141 E HA -0.248 4.105 4.350 0.005 0.000 0.196 141 E C 1.886 178.481 176.600 -0.008 0.000 1.000 141 E CA 1.876 58.267 56.400 -0.015 0.000 0.804 141 E CB 0.077 29.759 29.700 -0.030 0.000 0.740 141 E HN 0.674 nan 8.360 nan 0.000 0.454 142 S N 0.253 115.947 115.700 -0.010 0.000 2.383 142 S HA -0.128 4.345 4.470 0.005 0.000 0.227 142 S C 2.074 176.683 174.600 0.016 0.000 1.026 142 S CA 1.367 59.567 58.200 0.001 0.000 0.981 142 S CB -0.114 63.085 63.200 -0.001 0.000 0.818 142 S HN 0.240 nan 8.310 nan 0.000 0.472 143 S N -0.024 115.696 115.700 0.034 0.000 2.511 143 S HA 0.359 4.832 4.470 0.005 0.000 0.214 143 S C 0.578 175.200 174.600 0.036 0.000 0.997 143 S CA 0.079 58.305 58.200 0.044 0.000 0.908 143 S CB -0.236 63.012 63.200 0.080 0.000 0.803 143 S HN 0.314 nan 8.310 nan 0.000 0.504 144 K N 0.846 121.262 120.400 0.027 0.000 3.193 144 K HA -0.152 4.171 4.320 0.005 0.000 0.294 144 K C -0.458 176.154 176.600 0.020 0.000 1.185 144 K CA 0.892 57.190 56.287 0.017 0.000 0.866 144 K CB -1.807 30.699 32.500 0.011 0.000 1.227 144 K HN 0.570 nan 8.250 nan 0.000 0.467 145 K N 0.470 120.896 120.400 0.043 0.000 2.326 145 K HA 0.189 4.512 4.320 0.005 0.000 0.275 145 K C 0.061 176.646 176.600 -0.024 0.000 1.018 145 K CA -0.329 55.984 56.287 0.043 0.000 0.962 145 K CB 1.011 33.594 32.500 0.137 0.000 0.953 145 K HN -0.144 nan 8.250 nan 0.000 0.475 146 V N 4.447 124.340 119.914 -0.035 0.000 2.427 146 V HA -0.048 4.075 4.120 0.005 0.000 0.268 146 V C 1.393 177.391 176.094 -0.160 0.000 1.046 146 V CA -0.025 62.223 62.300 -0.086 0.000 0.970 146 V CB 1.062 32.852 31.823 -0.055 0.000 1.001 146 V HN 0.652 nan 8.190 nan 0.000 0.476 147 V N 3.647 123.362 119.914 -0.331 0.000 2.346 147 V HA 0.014 4.137 4.120 0.005 0.000 0.244 147 V C 1.021 176.912 176.094 -0.339 0.000 1.037 147 V CA 1.973 63.916 62.300 -0.595 0.000 1.029 147 V CB 0.074 31.288 31.823 -1.016 0.000 0.663 147 V HN 0.917 nan 8.190 nan 0.000 0.454 148 T N 0.130 114.527 114.554 -0.261 0.000 2.942 148 T HA 0.378 4.731 4.350 0.005 0.000 0.327 148 T C -0.769 173.854 174.700 -0.128 0.000 1.360 148 T CA -0.216 61.768 62.100 -0.192 0.000 1.055 148 T CB 1.499 70.247 68.868 -0.199 0.000 1.261 148 T HN 0.411 nan 8.240 nan 0.000 0.485 149 N N 1.535 120.177 118.700 -0.097 0.000 2.299 149 N HA 0.220 4.963 4.740 0.005 0.000 0.246 149 N C -0.716 174.844 175.510 0.084 0.000 1.254 149 N CA -0.504 52.560 53.050 0.022 0.000 0.879 149 N CB 0.464 38.994 38.487 0.072 0.000 1.214 149 N HN 0.553 nan 8.380 nan 0.000 0.510 150 D N 0.692 121.065 120.400 -0.045 0.000 2.483 150 D HA 0.022 4.665 4.640 0.005 0.000 0.220 150 D C 0.926 177.123 176.300 -0.173 0.000 1.173 150 D CA -0.703 53.257 54.000 -0.067 0.000 0.964 150 D CB 0.048 40.785 40.800 -0.106 0.000 1.046 150 D HN 0.357 nan 8.370 nan 0.000 0.517 151 Y N 2.558 122.843 120.300 -0.024 0.000 2.274 151 Y HA 0.101 4.654 4.550 0.005 0.000 0.290 151 Y C -1.097 174.750 175.900 -0.088 0.000 1.145 151 Y CA 0.351 58.424 58.100 -0.046 0.000 1.203 151 Y CB -1.924 36.563 38.460 0.046 0.000 0.984 151 Y HN 0.298 nan 8.280 nan 0.000 0.533 152 P HA -0.155 nan 4.420 nan 0.000 0.216 152 P C 1.829 179.001 177.300 -0.212 0.000 1.153 152 P CA 2.544 65.487 63.100 -0.262 0.000 0.848 152 P CB -0.145 31.331 31.700 -0.374 0.000 0.787 153 S N -1.407 114.164 115.700 -0.215 0.000 2.461 153 S HA -0.042 4.431 4.470 0.005 0.000 0.228 153 S C 1.948 176.418 174.600 -0.216 0.000 1.005 153 S CA 0.501 58.594 58.200 -0.179 0.000 0.942 153 S CB -1.480 61.639 63.200 -0.135 0.000 0.776 153 S HN 0.027 nan 8.310 nan 0.000 0.514 154 I N 2.750 123.157 120.570 -0.271 0.000 2.179 154 I HA -0.195 3.978 4.170 0.005 0.000 0.242 154 I C 3.067 178.783 176.117 -0.668 0.000 1.088 154 I CA 1.799 62.810 61.300 -0.481 0.000 1.357 154 I CB -0.897 36.818 38.000 -0.475 0.000 1.051 154 I HN 0.548 nan 8.210 nan 0.000 0.409 155 T N -0.801 113.505 114.554 -0.413 0.000 2.857 155 T HA -0.032 4.321 4.350 0.005 0.000 0.266 155 T C 1.909 176.516 174.700 -0.155 0.000 1.048 155 T CA 0.510 62.447 62.100 -0.272 0.000 1.139 155 T CB -0.298 68.504 68.868 -0.109 0.000 0.874 155 T HN 0.033 nan 8.240 nan 0.000 0.455 156 I N 2.792 123.236 120.570 -0.210 0.000 2.179 156 I HA -0.111 4.062 4.170 0.005 0.000 0.242 156 I C 2.085 178.184 176.117 -0.029 0.000 1.088 156 I CA 1.306 62.470 61.300 -0.227 0.000 1.357 156 I CB -1.210 36.612 38.000 -0.296 0.000 1.051 156 I HN 0.219 nan 8.210 nan 0.000 0.409 157 D N 0.411 120.801 120.400 -0.017 0.000 2.144 157 D HA -0.150 4.493 4.640 0.005 0.000 0.200 157 D C 2.192 178.750 176.300 0.431 0.000 0.978 157 D CA 0.849 54.932 54.000 0.139 0.000 0.833 157 D CB -0.262 40.584 40.800 0.077 0.000 0.961 157 D HN 0.134 nan 8.370 nan 0.000 0.470 158 F N 1.690 121.750 119.950 0.183 0.000 2.120 158 F HA -0.147 4.383 4.527 0.005 0.000 0.300 158 F C 2.215 178.207 175.800 0.319 0.000 1.095 158 F CA 0.708 58.800 58.000 0.154 0.000 1.249 158 F CB -0.984 37.969 39.000 -0.078 0.000 0.995 158 F HN 0.035 nan 8.300 nan 0.000 0.480 159 N N 0.129 119.074 118.700 0.409 0.000 2.106 159 N HA -0.107 4.636 4.740 0.005 0.000 0.188 159 N C 2.009 177.766 175.510 0.411 0.000 1.029 159 N CA 1.246 54.524 53.050 0.380 0.000 0.848 159 N CB -0.272 38.361 38.487 0.245 0.000 1.007 159 N HN 0.288 nan 8.380 nan 0.000 0.423 160 L N 0.405 121.812 121.223 0.306 0.000 2.388 160 L HA 0.135 4.478 4.340 0.005 0.000 0.209 160 L C 1.766 178.731 176.870 0.159 0.000 1.061 160 L CA 0.454 55.426 54.840 0.220 0.000 0.834 160 L CB -0.043 42.134 42.059 0.195 0.000 1.029 160 L HN -0.091 nan 8.230 nan 0.000 0.473 161 E N -0.525 119.785 120.200 0.185 0.000 2.250 161 E HA -0.093 4.260 4.350 0.005 0.000 0.192 161 E C 1.284 177.882 176.600 -0.003 0.000 0.986 161 E CA 0.762 57.188 56.400 0.043 0.000 0.849 161 E CB 0.047 29.727 29.700 -0.034 0.000 0.797 161 E HN 0.477 nan 8.360 nan 0.000 0.482 162 W N 1.303 122.676 121.300 0.120 0.000 3.330 162 W HA 0.246 4.909 4.660 0.005 0.000 0.348 162 W C 1.866 178.352 176.519 -0.055 0.000 1.205 162 W CA -0.519 56.914 57.345 0.147 0.000 1.841 162 W CB 0.261 29.826 29.460 0.174 0.000 1.084 162 W HN -0.019 nan 8.180 nan 0.000 0.665 163 K N 0.300 120.597 120.400 -0.172 0.000 2.089 163 K HA -0.254 4.069 4.320 0.005 0.000 0.210 163 K C 1.933 178.304 176.600 -0.381 0.000 1.048 163 K CA 1.417 57.299 56.287 -0.675 0.000 0.926 163 K CB 0.074 32.427 32.500 -0.245 0.000 0.714 163 K HN 0.063 nan 8.250 nan 0.000 0.448 164 Q N -0.861 118.862 119.800 -0.128 0.000 2.436 164 Q HA -0.074 4.270 4.340 0.005 0.000 0.209 164 Q C 1.203 177.041 176.000 -0.269 0.000 0.965 164 Q CA 1.047 56.729 55.803 -0.201 0.000 0.910 164 Q CB 0.150 28.723 28.738 -0.275 0.000 0.980 164 Q HN 0.345 nan 8.270 nan 0.000 0.491 165 F N -1.053 118.921 119.950 0.040 0.000 2.695 165 F HA 0.146 4.676 4.527 0.006 0.000 0.303 165 F C 0.827 176.733 175.800 0.177 0.000 1.091 165 F CA -0.463 57.624 58.000 0.146 0.000 1.300 165 F CB 0.026 39.214 39.000 0.312 0.000 1.071 165 F HN 0.063 nan 8.300 nan 0.000 0.578 166 H N 0.814 120.002 119.070 0.198 0.000 2.852 166 H HA 0.080 4.639 4.556 0.005 0.000 0.362 166 H C 0.867 176.214 175.328 0.031 0.000 1.122 166 H CA -0.760 55.339 56.048 0.085 0.000 1.419 166 H CB 0.563 30.361 29.762 0.060 0.000 1.401 166 H HN -0.026 nan 8.280 nan 0.000 0.609 167 R N 2.195 122.764 120.500 0.115 0.000 2.583 167 R HA -0.111 4.232 4.340 0.005 0.000 0.274 167 R C -0.169 176.152 176.300 0.035 0.000 0.998 167 R CA -0.301 55.818 56.100 0.032 0.000 1.081 167 R CB 0.364 30.642 30.300 -0.036 0.000 0.940 167 R HN 0.628 nan 8.270 nan 0.000 0.413 168 E N 2.668 122.876 120.200 0.013 0.000 2.480 168 E HA 0.042 4.395 4.350 0.005 0.000 0.258 168 E C 0.664 177.255 176.600 -0.014 0.000 0.984 168 E CA 1.593 57.996 56.400 0.004 0.000 0.930 168 E CB 0.304 30.000 29.700 -0.007 0.000 0.936 168 E HN 0.759 nan 8.360 nan 0.000 0.466 169 G N 2.612 111.406 108.800 -0.009 0.000 2.157 169 G HA2 -0.263 3.700 3.960 0.005 0.000 0.248 169 G HA3 -0.263 3.700 3.960 0.005 0.000 0.248 169 G C 0.417 175.275 174.900 -0.069 0.000 0.979 169 G CA 0.048 45.128 45.100 -0.034 0.000 0.650 169 G HN 0.948 nan 8.290 nan 0.000 0.529 170 A N 0.962 123.751 122.820 -0.052 0.000 2.507 170 A HA 0.580 4.903 4.320 0.005 0.000 0.235 170 A C -0.686 176.835 177.584 -0.106 0.000 1.070 170 A CA 0.079 52.045 52.037 -0.118 0.000 0.768 170 A CB 0.130 19.069 19.000 -0.103 0.000 1.011 170 A HN 0.357 nan 8.150 nan 0.000 0.502 171 P HA 0.072 nan 4.420 nan 0.000 0.274 171 P C -0.733 176.581 177.300 0.022 0.000 1.237 171 P CA -0.514 62.545 63.100 -0.068 0.000 0.793 171 P CB 0.457 32.137 31.700 -0.033 0.000 0.977 172 N N 1.860 120.604 118.700 0.073 0.000 2.521 172 N HA 0.102 4.845 4.740 0.005 0.000 0.236 172 N C 0.708 176.305 175.510 0.145 0.000 1.067 172 N CA -0.082 53.039 53.050 0.118 0.000 0.939 172 N CB -0.539 38.010 38.487 0.105 0.000 1.201 172 N HN 0.307 nan 8.380 nan 0.000 0.511 173 L N 2.040 123.361 121.223 0.164 0.000 2.509 173 L HA 0.095 4.438 4.340 0.005 0.000 0.222 173 L C 0.036 177.074 176.870 0.279 0.000 1.123 173 L CA 0.407 55.361 54.840 0.189 0.000 0.856 173 L CB -0.108 42.040 42.059 0.148 0.000 0.985 173 L HN 0.459 nan 8.230 nan 0.000 0.456 174 Y N 1.256 121.617 120.300 0.102 0.000 2.477 174 Y HA 0.371 4.924 4.550 0.005 0.000 0.340 174 Y C -2.592 173.363 175.900 0.091 0.000 0.987 174 Y CA -3.409 54.748 58.100 0.096 0.000 1.127 174 Y CB 0.367 38.885 38.460 0.097 0.000 1.139 174 Y HN -0.102 nan 8.280 nan 0.000 0.637 175 P HA 0.211 nan 4.420 nan 0.000 0.275 175 P C 0.708 177.926 177.300 -0.136 0.000 1.227 175 P CA 0.379 63.464 63.100 -0.025 0.000 0.781 175 P CB 1.523 33.242 31.700 0.033 0.000 0.906 176 A N 3.783 126.545 122.820 -0.097 0.000 1.927 176 A HA -0.273 4.050 4.320 0.005 0.000 0.220 176 A C 1.638 179.165 177.584 -0.094 0.000 1.185 176 A CA 2.091 54.063 52.037 -0.108 0.000 0.639 176 A CB -1.222 17.753 19.000 -0.042 0.000 0.820 176 A HN 0.612 nan 8.150 nan 0.000 0.451 177 E N -0.148 120.022 120.200 -0.050 0.000 2.418 177 E HA 0.059 4.412 4.350 0.005 0.000 0.197 177 E C 1.397 177.980 176.600 -0.028 0.000 1.026 177 E CA 0.667 57.052 56.400 -0.026 0.000 0.862 177 E CB -0.201 29.499 29.700 0.001 0.000 0.799 177 E HN 0.662 nan 8.360 nan 0.000 0.518 178 L N -0.325 120.866 121.223 -0.053 0.000 2.664 178 L HA 0.258 4.601 4.340 0.005 0.000 0.233 178 L C 1.943 178.777 176.870 -0.061 0.000 1.113 178 L CA -0.098 54.724 54.840 -0.028 0.000 0.896 178 L CB 0.110 42.174 42.059 0.008 0.000 1.163 178 L HN -0.006 nan 8.230 nan 0.000 0.497 179 R N 0.590 120.989 120.500 -0.168 0.000 2.081 179 R HA -0.168 4.175 4.340 0.005 0.000 0.235 179 R C 1.923 178.201 176.300 -0.036 0.000 1.131 179 R CA 1.412 57.375 56.100 -0.227 0.000 0.960 179 R CB -0.108 29.955 30.300 -0.396 0.000 0.856 179 R HN 0.391 nan 8.270 nan 0.000 0.436 180 E N 0.822 121.008 120.200 -0.022 0.000 2.031 180 E HA -0.147 4.206 4.350 0.005 0.000 0.193 180 E C 0.639 177.263 176.600 0.040 0.000 0.994 180 E CA 1.034 57.444 56.400 0.017 0.000 0.800 180 E CB 0.055 29.761 29.700 0.010 0.000 0.752 180 E HN 0.474 nan 8.360 nan 0.000 0.447 184 P HA 0.102 nan 4.420 nan 0.000 0.219 184 P C 0.904 178.282 177.300 0.131 0.000 1.150 184 P CA 1.134 64.287 63.100 0.088 0.000 0.814 184 P CB -0.227 31.505 31.700 0.053 0.000 0.787 188 R N 1.388 121.987 120.500 0.164 0.000 2.091 188 R HA 0.031 4.374 4.340 0.005 0.000 0.238 188 R C 1.981 178.419 176.300 0.229 0.000 1.136 188 R CA 2.082 58.237 56.100 0.092 0.000 0.959 188 R CB -0.266 29.943 30.300 -0.152 0.000 0.856 188 R HN 0.343 nan 8.270 nan 0.000 0.437 189 I N 0.122 120.907 120.570 0.358 0.000 2.226 189 I HA -0.280 3.894 4.170 0.005 0.000 0.245 189 I C 2.128 178.428 176.117 0.305 0.000 1.100 189 I CA 1.066 62.570 61.300 0.339 0.000 1.374 189 I CB -0.328 37.863 38.000 0.318 0.000 1.057 189 I HN 0.203 nan 8.210 nan 0.000 0.413 190 F N 2.012 122.085 119.950 0.205 0.000 2.075 190 F HA -0.282 4.248 4.527 0.005 0.000 0.297 190 F C 2.823 178.741 175.800 0.198 0.000 1.113 190 F CA 2.269 60.410 58.000 0.235 0.000 1.218 190 F CB -0.789 38.341 39.000 0.217 0.000 0.984 190 F HN 0.136 nan 8.300 nan 0.000 0.472 191 T N -2.505 112.034 114.554 -0.025 0.000 2.857 191 T HA -0.075 4.278 4.350 0.005 0.000 0.266 191 T C 1.540 176.174 174.700 -0.109 0.000 1.048 191 T CA 1.303 63.296 62.100 -0.179 0.000 1.139 191 T CB -0.323 68.544 68.868 -0.001 0.000 0.874 191 T HN 0.285 nan 8.240 nan 0.000 0.455 192 E N 0.431 120.618 120.200 -0.022 0.000 2.364 192 E HA 0.243 4.596 4.350 0.005 0.000 0.196 192 E C 2.021 178.599 176.600 -0.037 0.000 0.990 192 E CA 0.281 56.666 56.400 -0.024 0.000 0.886 192 E CB 0.424 30.127 29.700 0.005 0.000 0.866 192 E HN 0.501 nan 8.360 nan 0.000 0.493 193 V N 0.666 120.579 119.914 -0.001 0.000 3.001 193 V HA 0.010 4.133 4.120 0.005 0.000 0.228 193 V C 1.650 177.744 176.094 0.000 0.000 1.204 193 V CA 0.652 62.942 62.300 -0.017 0.000 1.247 193 V CB -0.551 31.286 31.823 0.023 0.000 1.093 193 V HN 0.075 nan 8.190 nan 0.000 0.504 194 N N 1.471 120.216 118.700 0.075 0.000 2.043 194 N HA -0.195 4.548 4.740 0.005 0.000 0.193 194 N C 1.538 177.161 175.510 0.188 0.000 1.037 194 N CA 1.769 54.884 53.050 0.109 0.000 0.851 194 N CB -0.149 38.528 38.487 0.317 0.000 1.027 194 N HN 0.357 nan 8.380 nan 0.000 0.422 195 N N 0.025 118.780 118.700 0.093 0.000 2.376 195 N HA 0.005 4.748 4.740 0.005 0.000 0.177 195 N C 1.791 177.344 175.510 0.070 0.000 1.024 195 N CA 0.497 53.616 53.050 0.116 0.000 0.893 195 N CB -0.410 37.934 38.487 -0.238 0.000 0.980 195 N HN 0.264 nan 8.380 nan 0.000 0.439 196 G N 1.118 109.899 108.800 -0.032 0.000 2.469 196 G HA2 -0.238 3.725 3.960 0.005 0.000 0.219 196 G HA3 -0.238 3.725 3.960 0.005 0.000 0.219 196 G C 1.691 176.525 174.900 -0.111 0.000 1.150 196 G CA 1.556 46.613 45.100 -0.072 0.000 0.763 196 G HN 0.304 nan 8.290 nan 0.000 0.561 197 V N -2.132 117.673 119.914 -0.181 0.000 2.343 197 V HA -0.159 3.964 4.120 0.005 0.000 0.247 197 V C 2.386 178.218 176.094 -0.436 0.000 1.051 197 V CA 1.707 63.799 62.300 -0.346 0.000 1.036 197 V CB -1.073 30.288 31.823 -0.772 0.000 0.654 197 V HN 0.349 nan 8.190 nan 0.000 0.451 198 Y N 0.925 121.095 120.300 -0.218 0.000 2.200 198 Y HA -0.028 4.525 4.550 0.005 0.000 0.290 198 Y C 2.974 178.729 175.900 -0.242 0.000 1.137 198 Y CA 2.180 60.115 58.100 -0.275 0.000 1.163 198 Y CB -0.438 38.109 38.460 0.145 0.000 0.988 198 Y HN 0.124 nan 8.280 nan 0.000 0.518 199 R N -0.345 120.164 120.500 0.015 0.000 2.120 199 R HA -0.137 4.207 4.340 0.005 0.000 0.234 199 R C 1.912 178.171 176.300 -0.069 0.000 1.123 199 R CA 1.873 57.971 56.100 -0.004 0.000 0.975 199 R CB -0.262 30.035 30.300 -0.005 0.000 0.866 199 R HN 0.255 nan 8.270 nan 0.000 0.446 200 T N -1.159 113.314 114.554 -0.135 0.000 2.770 200 T HA -0.025 4.328 4.350 0.005 0.000 0.263 200 T C 1.677 176.297 174.700 -0.133 0.000 1.039 200 T CA 1.236 63.283 62.100 -0.088 0.000 1.142 200 T CB -0.348 68.493 68.868 -0.046 0.000 0.868 200 T HN 0.520 nan 8.240 nan 0.000 0.435 201 G N 0.438 108.921 108.800 -0.529 0.000 2.403 201 G HA2 -0.066 3.897 3.960 0.005 0.000 0.216 201 G HA3 -0.066 3.897 3.960 0.005 0.000 0.216 201 G C 0.834 175.273 174.900 -0.767 0.000 1.154 201 G CA 0.197 44.762 45.100 -0.893 0.000 0.784 201 G HN 0.451 nan 8.290 nan 0.000 0.538 202 F N 1.824 121.511 119.950 -0.438 0.000 2.660 202 F HA 0.572 5.102 4.527 0.005 0.000 0.302 202 F C 1.612 177.339 175.800 -0.121 0.000 1.103 202 F CA -1.180 56.676 58.000 -0.241 0.000 1.340 202 F CB -0.277 38.606 39.000 -0.196 0.000 1.048 202 F HN 0.121 nan 8.300 nan 0.000 0.551 203 A N 0.351 123.194 122.820 0.039 0.000 2.565 203 A HA 0.358 4.682 4.320 0.005 0.000 0.237 203 A C 1.711 179.327 177.584 0.054 0.000 1.053 203 A CA 0.677 52.748 52.037 0.058 0.000 0.755 203 A CB -0.078 18.975 19.000 0.089 0.000 0.980 203 A HN 0.480 nan 8.150 nan 0.000 0.506 204 G N 0.556 109.383 108.800 0.045 0.000 3.088 204 G HA2 0.390 4.353 3.960 0.005 0.000 0.217 204 G HA3 0.390 4.353 3.960 0.005 0.000 0.217 204 G C 0.466 175.380 174.900 0.024 0.000 1.159 204 G CA 0.877 45.995 45.100 0.031 0.000 0.760 204 G HN 1.524 nan 8.290 nan 0.000 0.550 205 S N -1.850 113.868 115.700 0.030 0.000 2.625 205 S HA 0.389 4.863 4.470 0.005 0.000 0.271 205 S C 0.415 175.039 174.600 0.040 0.000 1.161 205 S CA -0.478 57.736 58.200 0.024 0.000 0.820 205 S CB 1.848 65.060 63.200 0.021 0.000 1.137 205 S HN -0.079 nan 8.310 nan 0.000 0.470 206 Q N 0.658 120.473 119.800 0.026 0.000 2.124 206 Q HA -0.046 4.297 4.340 0.005 0.000 0.202 206 Q C 1.430 177.475 176.000 0.075 0.000 0.977 206 Q CA 2.349 58.174 55.803 0.038 0.000 0.850 206 Q CB -0.496 28.246 28.738 0.007 0.000 0.901 206 Q HN 0.795 nan 8.270 nan 0.000 0.429 207 E N -0.153 120.075 120.200 0.046 0.000 2.077 207 E HA -0.093 4.260 4.350 0.005 0.000 0.193 207 E C 1.790 178.418 176.600 0.046 0.000 0.989 207 E CA 1.389 57.813 56.400 0.040 0.000 0.800 207 E CB -0.520 29.195 29.700 0.024 0.000 0.746 207 E HN 0.470 nan 8.360 nan 0.000 0.452 208 A N 0.222 123.073 122.820 0.052 0.000 1.930 208 A HA -0.212 4.112 4.320 0.005 0.000 0.217 208 A C 2.070 179.691 177.584 0.061 0.000 1.175 208 A CA 1.882 53.946 52.037 0.046 0.000 0.627 208 A CB -0.792 18.233 19.000 0.042 0.000 0.815 208 A HN 0.429 nan 8.150 nan 0.000 0.443 209 H N 0.702 119.775 119.070 0.004 0.000 2.290 209 H HA -0.137 4.422 4.556 0.005 0.000 0.298 209 H C 1.961 177.315 175.328 0.045 0.000 1.087 209 H CA 2.239 58.294 56.048 0.010 0.000 1.291 209 H CB -0.154 29.595 29.762 -0.021 0.000 1.369 209 H HN 0.405 nan 8.280 nan 0.000 0.492 210 N N 0.265 118.966 118.700 0.001 0.000 2.094 210 N HA -0.167 4.576 4.740 0.005 0.000 0.191 210 N C 1.963 177.474 175.510 0.001 0.000 1.023 210 N CA 1.541 54.570 53.050 -0.035 0.000 0.857 210 N CB -0.420 38.082 38.487 0.025 0.000 1.013 210 N HN 0.497 nan 8.380 nan 0.000 0.426 211 E N 0.789 120.996 120.200 0.011 0.000 2.072 211 E HA 0.086 4.439 4.350 0.005 0.000 0.190 211 E C 1.776 178.389 176.600 0.021 0.000 0.982 211 E CA 1.172 57.587 56.400 0.026 0.000 0.803 211 E CB -0.438 29.273 29.700 0.018 0.000 0.755 211 E HN 0.290 nan 8.360 nan 0.000 0.453 212 A N -0.241 122.574 122.820 -0.009 0.000 1.902 212 A HA -0.186 4.137 4.320 0.005 0.000 0.217 212 A C 2.256 179.840 177.584 -0.000 0.000 1.181 212 A CA 1.616 53.641 52.037 -0.021 0.000 0.623 212 A CB -1.062 17.915 19.000 -0.040 0.000 0.818 212 A HN 0.521 nan 8.150 nan 0.000 0.443 213 Y N 0.541 120.737 120.300 -0.175 0.000 2.181 213 Y HA -0.203 4.350 4.550 0.005 0.000 0.288 213 Y C 2.335 178.300 175.900 0.109 0.000 1.146 213 Y CA 2.342 60.403 58.100 -0.066 0.000 1.164 213 Y CB -0.244 38.072 38.460 -0.239 0.000 0.982 213 Y HN 0.284 nan 8.280 nan 0.000 0.515 214 K N 0.180 120.740 120.400 0.267 0.000 2.026 214 K HA -0.224 4.099 4.320 0.005 0.000 0.208 214 K C 2.298 178.946 176.600 0.080 0.000 1.048 214 K CA 1.724 58.126 56.287 0.192 0.000 0.929 214 K CB -0.164 32.428 32.500 0.154 0.000 0.713 214 K HN 0.318 nan 8.250 nan 0.000 0.439 215 R N 0.401 120.922 120.500 0.034 0.000 2.091 215 R HA -0.164 4.179 4.340 0.005 0.000 0.238 215 R C 2.422 178.690 176.300 -0.054 0.000 1.136 215 R CA 1.443 57.539 56.100 -0.006 0.000 0.959 215 R CB -0.457 29.832 30.300 -0.018 0.000 0.856 215 R HN 0.197 nan 8.270 nan 0.000 0.437 216 L N -0.303 120.846 121.223 -0.123 0.000 2.042 216 L HA -0.147 4.197 4.340 0.005 0.000 0.210 216 L C 1.589 178.211 176.870 -0.413 0.000 1.076 216 L CA 1.766 56.434 54.840 -0.286 0.000 0.749 216 L CB -0.413 41.413 42.059 -0.387 0.000 0.893 216 L HN 0.186 nan 8.230 nan 0.000 0.432 217 W N -1.558 119.634 121.300 -0.180 0.000 2.518 217 W HA 0.004 4.667 4.660 0.005 0.000 0.273 217 W C 2.436 178.918 176.519 -0.061 0.000 1.247 217 W CA 0.920 58.164 57.345 -0.168 0.000 1.288 217 W CB -0.370 28.905 29.460 -0.308 0.000 1.107 217 W HN -0.115 nan 8.180 nan 0.000 0.586 218 V N 0.695 120.683 119.914 0.123 0.000 2.332 218 V HA -0.342 3.781 4.120 0.005 0.000 0.248 218 V C 2.298 178.470 176.094 0.131 0.000 1.055 218 V CA 2.176 64.540 62.300 0.108 0.000 1.038 218 V CB -1.364 30.495 31.823 0.060 0.000 0.651 218 V HN 0.227 nan 8.190 nan 0.000 0.450 219 A N -0.608 122.267 122.820 0.091 0.000 1.897 219 A HA -0.068 4.255 4.320 0.005 0.000 0.215 219 A C 2.173 179.862 177.584 0.176 0.000 1.181 219 A CA 1.391 53.564 52.037 0.226 0.000 0.620 219 A CB -0.460 18.637 19.000 0.162 0.000 0.821 219 A HN 0.490 nan 8.150 nan 0.000 0.443 220 L N -0.384 120.798 121.223 -0.069 0.000 2.083 220 L HA -0.187 4.156 4.340 0.005 0.000 0.209 220 L C 1.891 178.748 176.870 -0.022 0.000 1.083 220 L CA 1.309 56.044 54.840 -0.174 0.000 0.752 220 L CB -0.573 41.170 42.059 -0.526 0.000 0.899 220 L HN 0.306 nan 8.230 nan 0.000 0.433 221 D N -0.896 119.568 120.400 0.106 0.000 2.149 221 D HA -0.207 4.436 4.640 0.005 0.000 0.201 221 D C 1.704 178.074 176.300 0.116 0.000 0.972 221 D CA 0.849 54.924 54.000 0.124 0.000 0.835 221 D CB -0.163 40.731 40.800 0.157 0.000 0.966 221 D HN 0.438 nan 8.370 nan 0.000 0.476 222 W N 1.875 123.166 121.300 -0.015 0.000 2.355 222 W HA -0.129 4.534 4.660 0.005 0.000 0.309 222 W C 1.812 178.305 176.519 -0.044 0.000 1.206 222 W CA 1.105 58.436 57.345 -0.024 0.000 1.284 222 W CB -0.658 28.789 29.460 -0.022 0.000 1.145 222 W HN -0.097 nan 8.180 nan 0.000 0.502 223 L N 0.582 121.506 121.223 -0.499 0.000 2.046 223 L HA -0.196 4.147 4.340 0.005 0.000 0.208 223 L C 2.577 179.178 176.870 -0.448 0.000 1.077 223 L CA 2.006 56.396 54.840 -0.749 0.000 0.747 223 L CB -1.078 40.636 42.059 -0.576 0.000 0.896 223 L HN 0.040 nan 8.230 nan 0.000 0.432 224 E N 0.702 120.752 120.200 -0.250 0.000 2.085 224 E HA -0.297 4.056 4.350 0.005 0.000 0.194 224 E C 1.698 178.211 176.600 -0.144 0.000 0.994 224 E CA 1.958 58.264 56.400 -0.156 0.000 0.801 224 E CB -0.105 29.561 29.700 -0.057 0.000 0.743 224 E HN 0.435 nan 8.360 nan 0.000 0.453 225 D N -0.659 119.668 120.400 -0.122 0.000 2.149 225 D HA -0.104 4.539 4.640 0.005 0.000 0.201 225 D C 2.096 178.319 176.300 -0.128 0.000 0.972 225 D CA 1.116 55.068 54.000 -0.080 0.000 0.835 225 D CB -0.117 40.682 40.800 -0.002 0.000 0.966 225 D HN 0.124 nan 8.370 nan 0.000 0.476 226 R N -0.250 120.101 120.500 -0.247 0.000 2.091 226 R HA -0.040 4.303 4.340 0.005 0.000 0.238 226 R C 1.841 178.007 176.300 -0.224 0.000 1.136 226 R CA 0.986 56.934 56.100 -0.253 0.000 0.959 226 R CB -0.201 29.814 30.300 -0.475 0.000 0.856 226 R HN 0.276 nan 8.270 nan 0.000 0.437 227 L N 0.915 121.971 121.223 -0.279 0.000 2.591 227 L HA 0.031 4.374 4.340 0.005 0.000 0.228 227 L C 2.050 178.820 176.870 -0.167 0.000 1.133 227 L CA 0.324 55.009 54.840 -0.258 0.000 0.880 227 L CB 0.161 41.994 42.059 -0.377 0.000 1.033 227 L HN 0.291 nan 8.230 nan 0.000 0.450 228 S N -1.629 113.994 115.700 -0.128 0.000 2.436 228 S HA -0.111 4.362 4.470 0.005 0.000 0.228 228 S C 1.724 176.279 174.600 -0.076 0.000 1.014 228 S CA 1.120 59.269 58.200 -0.085 0.000 0.950 228 S CB -0.329 62.835 63.200 -0.060 0.000 0.784 228 S HN 0.503 nan 8.310 nan 0.000 0.504 229 T N -1.697 112.809 114.554 -0.080 0.000 3.040 229 T HA 0.439 4.792 4.350 0.005 0.000 0.266 229 T C 0.341 174.996 174.700 -0.076 0.000 1.005 229 T CA -0.684 61.377 62.100 -0.065 0.000 0.906 229 T CB 0.103 68.945 68.868 -0.043 0.000 1.082 229 T HN 0.249 nan 8.240 nan 0.000 0.531 230 R N 0.393 120.832 120.500 -0.101 0.000 2.621 230 R HA 0.598 4.941 4.340 0.005 0.000 0.292 230 R C 0.833 177.035 176.300 -0.163 0.000 0.969 230 R CA -0.903 55.133 56.100 -0.106 0.000 0.887 230 R CB 1.936 32.185 30.300 -0.084 0.000 1.180 230 R HN -0.009 nan 8.270 nan 0.000 0.450 231 R N 1.280 121.648 120.500 -0.219 0.000 2.073 231 R HA -0.051 4.292 4.340 0.005 0.000 0.234 231 R C -0.156 175.811 176.300 -0.555 0.000 1.134 231 R CA 1.762 57.599 56.100 -0.438 0.000 0.952 231 R CB 0.139 30.087 30.300 -0.587 0.000 0.850 231 R HN 0.497 nan 8.270 nan 0.000 0.433 232 Y N -0.981 119.330 120.300 0.018 0.000 2.686 232 Y HA 0.341 4.894 4.550 0.005 0.000 0.330 232 Y C 0.415 176.325 175.900 0.017 0.000 1.082 232 Y CA -1.270 56.902 58.100 0.120 0.000 1.158 232 Y CB 0.518 39.036 38.460 0.098 0.000 1.333 232 Y HN -0.178 nan 8.280 nan 0.000 0.519 236 D N 0.492 120.826 120.400 -0.109 0.000 2.277 236 D HA 0.161 4.804 4.640 0.005 0.000 0.208 236 D C 0.256 176.426 176.300 -0.216 0.000 0.962 236 D CA 1.009 54.841 54.000 -0.280 0.000 0.865 236 D CB 0.031 40.493 40.800 -0.562 0.000 0.939 236 D HN 0.321 nan 8.370 nan 0.000 0.510 237 H N -0.848 118.372 119.070 0.250 0.000 2.797 237 H HA 0.372 4.931 4.556 0.005 0.000 0.372 237 H C 0.244 175.502 175.328 -0.117 0.000 1.168 237 H CA -0.907 55.196 56.048 0.092 0.000 1.163 237 H CB 1.203 30.999 29.762 0.057 0.000 1.778 237 H HN -0.178 nan 8.280 nan 0.000 0.551 238 I N 2.093 122.425 120.570 -0.396 0.000 2.710 238 I HA 0.014 4.187 4.170 0.005 0.000 0.286 238 I C 0.944 177.053 176.117 -0.013 0.000 1.181 238 I CA 0.639 61.687 61.300 -0.421 0.000 1.430 238 I CB 0.466 38.148 38.000 -0.530 0.000 1.367 238 I HN 0.612 nan 8.210 nan 0.000 0.577 239 T N 0.447 115.040 114.554 0.065 0.000 2.864 239 T HA 0.272 4.625 4.350 0.005 0.000 0.289 239 T C 0.645 175.448 174.700 0.172 0.000 1.082 239 T CA -0.765 61.427 62.100 0.154 0.000 1.009 239 T CB 1.720 70.698 68.868 0.183 0.000 1.234 239 T HN 0.588 nan 8.240 nan 0.000 0.526 240 E N 0.983 121.300 120.200 0.195 0.000 2.136 240 E HA -0.239 4.114 4.350 0.005 0.000 0.202 240 E C 2.208 178.911 176.600 0.172 0.000 1.019 240 E CA 2.443 58.937 56.400 0.156 0.000 0.819 240 E CB -0.935 28.838 29.700 0.122 0.000 0.739 240 E HN 0.785 nan 8.360 nan 0.000 0.458 241 A N 0.790 123.732 122.820 0.203 0.000 1.917 241 A HA -0.265 4.058 4.320 0.005 0.000 0.219 241 A C 1.948 179.671 177.584 0.232 0.000 1.182 241 A CA 2.076 54.239 52.037 0.209 0.000 0.633 241 A CB -0.752 18.369 19.000 0.201 0.000 0.819 241 A HN 0.418 nan 8.150 nan 0.000 0.448 242 D N -0.252 120.295 120.400 0.244 0.000 2.144 242 D HA -0.076 4.567 4.640 0.005 0.000 0.200 242 D C 1.824 178.316 176.300 0.320 0.000 0.978 242 D CA 1.162 55.344 54.000 0.304 0.000 0.833 242 D CB -0.270 40.654 40.800 0.206 0.000 0.961 242 D HN 0.545 nan 8.370 nan 0.000 0.470 243 I N 0.852 121.580 120.570 0.264 0.000 2.493 243 I HA -0.174 3.999 4.170 0.005 0.000 0.254 243 I C 2.404 178.640 176.117 0.197 0.000 1.160 243 I CA 0.841 62.265 61.300 0.207 0.000 1.445 243 I CB -0.017 38.030 38.000 0.077 0.000 1.086 243 I HN -0.139 nan 8.210 nan 0.000 0.433 244 R N -0.263 120.366 120.500 0.214 0.000 2.161 244 R HA -0.023 4.320 4.340 0.005 0.000 0.213 244 R C 2.069 178.514 176.300 0.241 0.000 1.055 244 R CA 0.691 56.928 56.100 0.229 0.000 0.996 244 R CB -0.074 30.372 30.300 0.243 0.000 0.901 244 R HN 0.236 nan 8.270 nan 0.000 0.456 245 L N -0.411 120.974 121.223 0.270 0.000 2.168 245 L HA -0.040 4.303 4.340 0.005 0.000 0.203 245 L C 2.018 179.061 176.870 0.287 0.000 1.078 245 L CA 1.374 56.372 54.840 0.264 0.000 0.780 245 L CB -0.680 41.544 42.059 0.274 0.000 0.939 245 L HN 0.039 nan 8.230 nan 0.000 0.451 246 Y N 1.602 122.029 120.300 0.211 0.000 2.102 246 Y HA -0.223 4.330 4.550 0.005 0.000 0.280 246 Y C -0.698 175.300 175.900 0.163 0.000 1.178 246 Y CA 2.423 60.638 58.100 0.192 0.000 1.146 246 Y CB -1.687 36.907 38.460 0.224 0.000 0.968 246 Y HN 0.240 nan 8.280 nan 0.000 0.504 247 P HA -0.120 nan 4.420 nan 0.000 0.218 247 P C 1.529 178.862 177.300 0.055 0.000 1.149 247 P CA 2.439 65.542 63.100 0.005 0.000 0.817 247 P CB -0.070 31.662 31.700 0.055 0.000 0.785 248 T N -0.512 114.112 114.554 0.116 0.000 2.770 248 T HA -0.029 4.324 4.350 0.005 0.000 0.263 248 T C 1.729 176.612 174.700 0.306 0.000 1.039 248 T CA 0.980 63.239 62.100 0.264 0.000 1.142 248 T CB -0.850 68.124 68.868 0.175 0.000 0.868 248 T HN 0.052 nan 8.240 nan 0.000 0.435 249 L N 0.713 122.045 121.223 0.182 0.000 2.083 249 L HA -0.023 4.320 4.340 0.005 0.000 0.209 249 L C 2.628 179.631 176.870 0.222 0.000 1.083 249 L CA 0.789 55.745 54.840 0.194 0.000 0.752 249 L CB -0.571 41.598 42.059 0.184 0.000 0.899 249 L HN 0.132 nan 8.230 nan 0.000 0.433 250 V N 0.032 119.965 119.914 0.032 0.000 2.970 250 V HA -0.166 3.957 4.120 0.005 0.000 0.260 250 V C 2.237 178.438 176.094 0.178 0.000 1.100 250 V CA 1.502 63.860 62.300 0.097 0.000 1.122 250 V CB -0.401 31.200 31.823 -0.370 0.000 0.721 250 V HN 0.403 nan 8.190 nan 0.000 0.483 251 R N -1.940 118.574 120.500 0.022 0.000 2.334 251 R HA 0.145 4.488 4.340 0.005 0.000 0.216 251 R C 1.693 177.771 176.300 -0.370 0.000 0.905 251 R CA 0.307 56.252 56.100 -0.257 0.000 1.064 251 R CB -0.050 29.879 30.300 -0.619 0.000 1.046 251 R HN 0.524 nan 8.270 nan 0.000 0.508 252 F N 1.936 121.830 119.950 -0.093 0.000 2.039 252 F HA -0.174 4.356 4.527 0.006 0.000 0.294 252 F C 1.645 177.478 175.800 0.056 0.000 1.130 252 F CA 1.806 59.839 58.000 0.056 0.000 1.189 252 F CB 0.096 39.201 39.000 0.175 0.000 0.983 252 F HN -0.076 nan 8.300 nan 0.000 0.471 253 D N 0.249 120.840 120.400 0.318 0.000 2.144 253 D HA -0.130 4.513 4.640 0.005 0.000 0.199 253 D C 2.231 178.537 176.300 0.009 0.000 0.984 253 D CA 1.340 55.413 54.000 0.122 0.000 0.834 253 D CB -0.662 40.137 40.800 -0.002 0.000 0.955 253 D HN 0.358 nan 8.370 nan 0.000 0.465 254 A N -0.146 122.685 122.820 0.018 0.000 1.969 254 A HA -0.026 4.298 4.320 0.005 0.000 0.218 254 A C 2.201 179.770 177.584 -0.026 0.000 1.169 254 A CA 1.379 53.418 52.037 0.002 0.000 0.635 254 A CB 0.095 19.142 19.000 0.080 0.000 0.810 254 A HN 0.186 nan 8.150 nan 0.000 0.445 255 V N -3.350 116.408 119.914 -0.260 0.000 3.415 255 V HA 0.045 4.168 4.120 0.005 0.000 0.204 255 V C 1.891 177.681 176.094 -0.506 0.000 1.365 255 V CA 0.296 62.308 62.300 -0.479 0.000 1.310 255 V CB -0.839 30.362 31.823 -1.037 0.000 1.231 255 V HN 0.428 nan 8.190 nan 0.000 0.538 256 Y N 0.982 120.925 120.300 -0.595 0.000 2.224 256 Y HA -0.146 4.406 4.550 0.005 0.000 0.289 256 Y C 2.609 178.190 175.900 -0.532 0.000 1.146 256 Y CA 1.420 59.129 58.100 -0.652 0.000 1.182 256 Y CB -1.103 36.927 38.460 -0.716 0.000 0.983 256 Y HN 0.400 nan 8.280 nan 0.000 0.524 257 H N -0.227 118.517 119.070 -0.543 0.000 2.289 257 H HA -0.165 4.394 4.556 0.005 0.000 0.294 257 H C 2.200 177.509 175.328 -0.031 0.000 1.095 257 H CA 2.060 57.942 56.048 -0.278 0.000 1.256 257 H CB -0.419 29.285 29.762 -0.096 0.000 1.359 257 H HN 0.411 nan 8.280 nan 0.000 0.487 258 G N -1.638 107.250 108.800 0.147 0.000 2.564 258 G HA2 -0.185 3.778 3.960 0.005 0.000 0.212 258 G HA3 -0.185 3.778 3.960 0.005 0.000 0.212 258 G C 1.653 176.636 174.900 0.138 0.000 1.199 258 G CA 0.572 45.776 45.100 0.173 0.000 0.832 258 G HN 0.492 nan 8.290 nan 0.000 0.565 259 H N 0.008 119.062 119.070 -0.028 0.000 2.319 259 H HA -0.041 4.518 4.556 0.005 0.000 0.297 259 H C 1.494 176.864 175.328 0.070 0.000 1.097 259 H CA 1.483 57.437 56.048 -0.158 0.000 1.285 259 H CB -0.178 29.135 29.762 -0.748 0.000 1.368 259 H HN 0.261 nan 8.280 nan 0.000 0.495 260 F N 0.642 120.478 119.950 -0.190 0.000 2.693 260 F HA 0.241 4.771 4.527 0.005 0.000 0.303 260 F C 0.765 176.498 175.800 -0.111 0.000 1.097 260 F CA 0.080 57.926 58.000 -0.256 0.000 1.330 260 F CB -0.266 38.564 39.000 -0.283 0.000 1.067 260 F HN 0.097 nan 8.300 nan 0.000 0.565 261 K N -1.632 118.828 120.400 0.101 0.000 3.069 261 K HA -0.253 4.070 4.320 0.005 0.000 0.267 261 K C 0.881 177.635 176.600 0.256 0.000 1.082 261 K CA 0.610 56.964 56.287 0.112 0.000 0.782 261 K CB -2.276 30.256 32.500 0.053 0.000 1.230 261 K HN 0.321 nan 8.250 nan 0.000 0.488 262 C N 0.050 119.444 119.300 0.157 0.000 2.618 262 C HA 0.062 4.525 4.460 0.005 0.000 0.264 262 C C 1.835 177.115 174.990 0.483 0.000 1.334 262 C CA 0.244 59.447 59.018 0.308 0.000 1.731 262 C CB -0.584 27.203 27.740 0.078 0.000 1.852 262 C HN 0.646 nan 8.230 nan 0.000 0.566 263 G N 0.849 109.670 108.800 0.035 0.000 2.843 263 G HA2 0.035 3.998 3.960 0.005 0.000 0.275 263 G HA3 0.035 3.998 3.960 0.005 0.000 0.275 263 G C 1.190 176.107 174.900 0.027 0.000 0.709 263 G CA -0.155 44.789 45.100 -0.260 0.000 2.089 263 G HN 0.620 nan 8.290 nan 0.000 0.571 264 R N 1.035 121.537 120.500 0.003 0.000 2.081 264 R HA -0.041 4.302 4.340 0.005 0.000 0.235 264 R C 0.194 176.308 176.300 -0.311 0.000 1.131 264 R CA 1.224 57.056 56.100 -0.446 0.000 0.960 264 R CB 0.052 29.407 30.300 -1.574 0.000 0.856 264 R HN 0.576 nan 8.270 nan 0.000 0.436 265 N N -1.266 117.335 118.700 -0.165 0.000 2.591 265 N HA 0.191 4.934 4.740 0.005 0.000 0.263 265 N C -1.814 173.946 175.510 0.416 0.000 1.308 265 N CA -0.762 52.324 53.050 0.061 0.000 0.837 265 N CB 2.182 40.622 38.487 -0.079 0.000 1.548 265 N HN -0.127 nan 8.380 nan 0.000 0.493 266 K N 0.896 121.441 120.400 0.242 0.000 2.126 266 K HA 0.348 4.671 4.320 0.005 0.000 0.257 266 K C 0.854 177.491 176.600 0.061 0.000 1.007 266 K CA -0.608 55.774 56.287 0.158 0.000 0.928 266 K CB 0.818 33.212 32.500 -0.177 0.000 1.013 266 K HN 0.395 nan 8.250 nan 0.000 0.473 267 I N 1.678 122.251 120.570 0.005 0.000 2.335 267 I HA -0.249 3.924 4.170 0.005 0.000 0.251 267 I C 2.381 178.328 176.117 -0.283 0.000 1.129 267 I CA 1.734 62.969 61.300 -0.109 0.000 1.402 267 I CB -1.742 36.221 38.000 -0.061 0.000 1.069 267 I HN 0.819 nan 8.210 nan 0.000 0.424 268 T N -1.468 112.681 114.554 -0.675 0.000 2.897 268 T HA -0.140 4.213 4.350 0.005 0.000 0.271 268 T C 0.845 175.230 174.700 -0.524 0.000 1.084 268 T CA 0.752 62.152 62.100 -1.166 0.000 1.123 268 T CB -0.368 67.821 68.868 -1.132 0.000 0.865 268 T HN 0.440 nan 8.240 nan 0.000 0.496 272 N N 0.582 119.305 118.700 0.039 0.000 2.106 272 N HA -0.013 4.730 4.740 0.005 0.000 0.188 272 N C 1.788 177.317 175.510 0.032 0.000 1.029 272 N CA 1.222 54.273 53.050 0.002 0.000 0.848 272 N CB -0.181 38.270 38.487 -0.059 0.000 1.007 272 N HN 0.225 nan 8.380 nan 0.000 0.423 273 L N -0.166 121.080 121.223 0.039 0.000 2.083 273 L HA -0.138 4.205 4.340 0.005 0.000 0.209 273 L C 2.443 179.465 176.870 0.253 0.000 1.083 273 L CA 1.066 55.963 54.840 0.094 0.000 0.752 273 L CB -0.330 41.746 42.059 0.028 0.000 0.899 273 L HN 0.392 nan 8.230 nan 0.000 0.433 274 W N 0.780 122.076 121.300 -0.007 0.000 2.409 274 W HA -0.126 4.537 4.660 0.005 0.000 0.299 274 W C 2.045 178.554 176.519 -0.017 0.000 1.203 274 W CA 0.992 58.313 57.345 -0.040 0.000 1.298 274 W CB -0.104 29.307 29.460 -0.081 0.000 1.127 274 W HN 0.176 nan 8.180 nan 0.000 0.528 275 G N 0.085 108.852 108.800 -0.056 0.000 2.446 275 G HA2 -0.423 3.540 3.960 0.005 0.000 0.217 275 G HA3 -0.423 3.540 3.960 0.005 0.000 0.217 275 G C 1.239 176.061 174.900 -0.128 0.000 1.168 275 G CA 1.306 46.316 45.100 -0.151 0.000 0.771 275 G HN 0.473 nan 8.290 nan 0.000 0.551 276 Y N 0.824 121.032 120.300 -0.154 0.000 2.128 276 Y HA -0.129 4.424 4.550 0.005 0.000 0.284 276 Y C 2.479 178.340 175.900 -0.066 0.000 1.154 276 Y CA 1.795 59.813 58.100 -0.137 0.000 1.149 276 Y CB -0.389 38.022 38.460 -0.082 0.000 0.976 276 Y HN 0.141 nan 8.280 nan 0.000 0.505 277 L N 1.032 122.292 121.223 0.062 0.000 2.042 277 L HA -0.186 4.157 4.340 0.005 0.000 0.210 277 L C 2.378 179.279 176.870 0.051 0.000 1.076 277 L CA 1.809 56.710 54.840 0.100 0.000 0.749 277 L CB -0.774 41.469 42.059 0.307 0.000 0.893 277 L HN 0.187 nan 8.230 nan 0.000 0.432 278 R N -0.638 119.727 120.500 -0.226 0.000 2.075 278 R HA -0.168 4.176 4.340 0.005 0.000 0.232 278 R C 2.078 178.328 176.300 -0.082 0.000 1.126 278 R CA 1.357 57.329 56.100 -0.214 0.000 0.963 278 R CB -0.594 29.371 30.300 -0.558 0.000 0.858 278 R HN 0.446 nan 8.270 nan 0.000 0.435 279 D N 0.905 121.102 120.400 -0.339 0.000 2.104 279 D HA -0.155 4.489 4.640 0.005 0.000 0.194 279 D C 1.862 177.943 176.300 -0.365 0.000 0.994 279 D CA 1.308 54.955 54.000 -0.588 0.000 0.830 279 D CB -0.044 40.266 40.800 -0.816 0.000 0.959 279 D HN 0.116 nan 8.370 nan 0.000 0.452 280 L N -0.663 120.299 121.223 -0.435 0.000 2.027 280 L HA -0.122 4.221 4.340 0.005 0.000 0.206 280 L C 2.514 179.081 176.870 -0.504 0.000 1.074 280 L CA 0.966 55.338 54.840 -0.780 0.000 0.745 280 L CB -0.614 40.891 42.059 -0.923 0.000 0.898 280 L HN 0.055 nan 8.230 nan 0.000 0.433 281 F N 1.166 121.067 119.950 -0.081 0.000 2.120 281 F HA -0.293 4.237 4.527 0.005 0.000 0.300 281 F C 2.459 178.331 175.800 0.119 0.000 1.095 281 F CA 1.715 59.838 58.000 0.205 0.000 1.249 281 F CB -0.172 39.102 39.000 0.457 0.000 0.995 281 F HN 0.099 nan 8.300 nan 0.000 0.480 282 Q N -0.301 119.630 119.800 0.218 0.000 2.482 282 Q HA 0.032 4.375 4.340 0.005 0.000 0.209 282 Q C 0.069 176.084 176.000 0.025 0.000 0.961 282 Q CA 0.487 56.386 55.803 0.160 0.000 0.945 282 Q CB -0.095 28.771 28.738 0.213 0.000 1.012 282 Q HN 0.222 nan 8.270 nan 0.000 0.515 283 T N 2.370 116.882 114.554 -0.070 0.000 2.875 283 T HA 0.279 4.632 4.350 0.005 0.000 0.284 283 T C -2.429 172.342 174.700 0.119 0.000 0.995 283 T CA -1.660 60.431 62.100 -0.015 0.000 1.060 283 T CB 1.250 69.994 68.868 -0.207 0.000 0.967 283 T HN -0.119 nan 8.240 nan 0.000 0.476 284 P HA 0.167 nan 4.420 nan 0.000 0.265 284 P C 1.105 178.471 177.300 0.111 0.000 1.187 284 P CA 1.047 64.211 63.100 0.107 0.000 0.766 284 P CB 0.255 32.015 31.700 0.100 0.000 0.820 285 G N 0.613 109.386 108.800 -0.045 0.000 2.299 285 G HA2 -0.330 3.633 3.960 0.005 0.000 0.237 285 G HA3 -0.330 3.633 3.960 0.005 0.000 0.237 285 G C 0.658 175.337 174.900 -0.369 0.000 1.027 285 G CA 0.032 45.003 45.100 -0.215 0.000 0.619 285 G HN 0.439 nan 8.290 nan 0.000 0.513 286 F N 0.591 120.367 119.950 -0.290 0.000 2.304 286 F HA 0.410 4.940 4.527 0.005 0.000 0.267 286 F C 2.846 178.440 175.800 -0.344 0.000 1.062 286 F CA 1.529 59.238 58.000 -0.485 0.000 1.112 286 F CB -0.856 37.679 39.000 -0.775 0.000 1.118 286 F HN 0.135 nan 8.300 nan 0.000 0.575 287 G N 0.020 108.569 108.800 -0.418 0.000 2.432 287 G HA2 -0.252 3.711 3.960 0.005 0.000 0.219 287 G HA3 -0.252 3.711 3.960 0.005 0.000 0.219 287 G C 0.961 175.599 174.900 -0.436 0.000 1.135 287 G CA 1.289 45.771 45.100 -1.030 0.000 0.767 287 G HN 0.479 nan 8.290 nan 0.000 0.550 288 D N 0.246 120.501 120.400 -0.243 0.000 2.349 288 D HA -0.039 4.604 4.640 0.005 0.000 0.224 288 D C 1.777 178.019 176.300 -0.097 0.000 1.029 288 D CA 1.167 55.088 54.000 -0.131 0.000 0.879 288 D CB -0.580 40.167 40.800 -0.089 0.000 0.906 288 D HN 0.365 nan 8.370 nan 0.000 0.528 289 T N -4.292 110.220 114.554 -0.069 0.000 3.084 289 T HA 0.191 4.544 4.350 0.005 0.000 0.270 289 T C 0.330 174.979 174.700 -0.085 0.000 1.008 289 T CA -0.431 61.648 62.100 -0.035 0.000 0.900 289 T CB -0.188 68.703 68.868 0.037 0.000 1.084 289 T HN -0.110 nan 8.240 nan 0.000 0.538 290 T N 3.118 117.613 114.554 -0.098 0.000 2.770 290 T HA 0.372 4.725 4.350 0.005 0.000 0.297 290 T C -1.156 173.335 174.700 -0.348 0.000 0.997 290 T CA -0.535 61.424 62.100 -0.235 0.000 0.949 290 T CB 1.190 69.972 68.868 -0.145 0.000 0.941 290 T HN 0.170 nan 8.240 nan 0.000 0.457 291 D N 2.927 123.122 120.400 -0.341 0.000 2.473 291 D HA 0.233 4.876 4.640 0.005 0.000 0.226 291 D C 0.345 176.539 176.300 -0.177 0.000 1.089 291 D CA -0.784 53.092 54.000 -0.206 0.000 0.883 291 D CB 0.370 41.091 40.800 -0.131 0.000 1.029 291 D HN 0.293 nan 8.370 nan 0.000 0.517 292 F N 1.233 121.174 119.950 -0.014 0.000 2.234 292 F HA -0.122 4.408 4.527 0.005 0.000 0.299 292 F C 2.500 178.296 175.800 -0.007 0.000 1.087 292 F CA 0.874 58.867 58.000 -0.012 0.000 1.340 292 F CB -0.344 38.651 39.000 -0.008 0.000 1.031 292 F HN 0.308 nan 8.300 nan 0.000 0.500 293 T N -0.634 114.012 114.554 0.153 0.000 2.708 293 T HA -0.165 4.188 4.350 0.005 0.000 0.266 293 T C 1.815 176.555 174.700 0.066 0.000 1.037 293 T CA 1.538 63.689 62.100 0.085 0.000 1.146 293 T CB -0.247 68.650 68.868 0.048 0.000 0.865 293 T HN 0.316 nan 8.240 nan 0.000 0.435 294 E N 0.383 120.605 120.200 0.036 0.000 2.152 294 E HA 0.001 4.354 4.350 0.005 0.000 0.192 294 E C 2.201 178.843 176.600 0.070 0.000 0.983 294 E CA 0.589 57.007 56.400 0.031 0.000 0.818 294 E CB -0.216 29.474 29.700 -0.016 0.000 0.758 294 E HN 0.472 nan 8.360 nan 0.000 0.467 295 I N 1.431 122.040 120.570 0.065 0.000 2.099 295 I HA -0.331 3.842 4.170 0.005 0.000 0.239 295 I C 2.325 178.582 176.117 0.234 0.000 1.066 295 I CA 1.485 62.870 61.300 0.142 0.000 1.324 295 I CB -0.177 37.856 38.000 0.056 0.000 1.037 295 I HN 0.004 nan 8.210 nan 0.000 0.401 296 K N 0.231 120.735 120.400 0.173 0.000 2.057 296 K HA -0.197 4.126 4.320 0.005 0.000 0.206 296 K C 2.181 178.907 176.600 0.210 0.000 1.050 296 K CA 1.296 57.711 56.287 0.214 0.000 0.935 296 K CB -0.198 32.389 32.500 0.146 0.000 0.715 296 K HN 0.376 nan 8.250 nan 0.000 0.439 297 Q N -0.333 119.541 119.800 0.125 0.000 2.096 297 Q HA -0.235 4.108 4.340 0.005 0.000 0.204 297 Q C 2.123 178.147 176.000 0.039 0.000 0.982 297 Q CA 1.791 57.640 55.803 0.076 0.000 0.850 297 Q CB -0.226 28.543 28.738 0.051 0.000 0.901 297 Q HN 0.452 nan 8.270 nan 0.000 0.422 298 H N -0.483 118.571 119.070 -0.026 0.000 2.293 298 H HA -0.171 4.389 4.556 0.006 0.000 0.300 298 H C 1.467 176.602 175.328 -0.322 0.000 1.082 298 H CA 1.897 57.853 56.048 -0.152 0.000 1.308 298 H CB -0.211 29.434 29.762 -0.195 0.000 1.375 298 H HN 0.241 nan 8.280 nan 0.000 0.495 299 Y N -1.107 118.932 120.300 -0.435 0.000 2.184 299 Y HA -0.164 4.389 4.550 0.005 0.000 0.290 299 Y C 2.174 177.543 175.900 -0.885 0.000 1.129 299 Y CA 1.601 59.219 58.100 -0.803 0.000 1.144 299 Y CB -0.496 37.537 38.460 -0.711 0.000 0.995 299 Y HN 0.253 nan 8.280 nan 0.000 0.513 300 Y N -0.978 119.066 120.300 -0.426 0.000 2.395 300 Y HA -0.114 4.439 4.550 0.005 0.000 0.293 300 Y C 2.118 177.927 175.900 -0.151 0.000 1.123 300 Y CA 1.085 58.978 58.100 -0.345 0.000 1.227 300 Y CB -0.268 38.061 38.460 -0.218 0.000 1.012 300 Y HN 0.088 nan 8.280 nan 0.000 0.552 301 I N -1.752 118.802 120.570 -0.027 0.000 2.494 301 I HA -0.164 4.009 4.170 0.005 0.000 0.250 301 I C 2.007 178.093 176.117 -0.051 0.000 1.112 301 I CA 1.038 62.330 61.300 -0.014 0.000 1.438 301 I CB -0.346 37.644 38.000 -0.016 0.000 1.111 301 I HN 0.010 nan 8.210 nan 0.000 0.431 302 T N -0.916 113.516 114.554 -0.203 0.000 2.904 302 T HA -0.109 4.245 4.350 0.005 0.000 0.267 302 T C 0.694 175.409 174.700 0.025 0.000 1.059 302 T CA 1.014 63.001 62.100 -0.190 0.000 1.137 302 T CB -0.382 68.163 68.868 -0.538 0.000 0.879 302 T HN 0.379 nan 8.240 nan 0.000 0.467 303 H N 0.722 119.835 119.070 0.072 0.000 2.680 303 H HA 0.490 5.049 4.556 0.005 0.000 0.224 303 H C 1.393 176.857 175.328 0.227 0.000 1.866 303 H CA -0.672 55.521 56.048 0.242 0.000 1.302 303 H CB 0.229 30.290 29.762 0.499 0.000 1.709 303 H HN 0.243 nan 8.280 nan 0.000 0.537 304 A N 1.575 124.547 122.820 0.254 0.000 2.067 304 A HA -0.188 4.135 4.320 0.005 0.000 0.219 304 A C 2.196 179.880 177.584 0.167 0.000 1.158 304 A CA 1.259 53.404 52.037 0.180 0.000 0.661 304 A CB -0.009 19.063 19.000 0.119 0.000 0.801 304 A HN 0.493 nan 8.150 nan 0.000 0.452 305 E N 0.212 120.518 120.200 0.177 0.000 2.268 305 E HA -0.067 4.286 4.350 0.005 0.000 0.195 305 E C 1.497 178.183 176.600 0.142 0.000 0.995 305 E CA 1.142 57.625 56.400 0.138 0.000 0.836 305 E CB -0.268 29.502 29.700 0.117 0.000 0.763 305 E HN 0.685 nan 8.360 nan 0.000 0.491 306 I N -0.676 120.009 120.570 0.192 0.000 2.927 306 I HA 0.047 4.220 4.170 0.005 0.000 0.268 306 I C 0.652 176.862 176.117 0.156 0.000 1.153 306 I CA 0.253 61.631 61.300 0.129 0.000 1.459 306 I CB 0.186 38.212 38.000 0.043 0.000 1.149 306 I HN -0.025 nan 8.210 nan 0.000 0.443 307 N N 1.282 120.129 118.700 0.246 0.000 2.844 307 N HA 0.200 4.943 4.740 0.005 0.000 0.268 307 N C -1.910 173.710 175.510 0.183 0.000 1.574 307 N CA -1.972 51.227 53.050 0.249 0.000 0.838 307 N CB 0.837 39.555 38.487 0.386 0.000 1.177 307 N HN -0.099 nan 8.380 nan 0.000 0.495 308 P HA -0.112 nan 4.420 nan 0.000 0.220 308 P C 1.043 178.395 177.300 0.087 0.000 1.148 308 P CA 1.171 64.332 63.100 0.102 0.000 0.803 308 P CB 0.005 31.752 31.700 0.078 0.000 0.782 309 T N -3.128 111.478 114.554 0.088 0.000 2.995 309 T HA -0.048 4.305 4.350 0.005 0.000 0.269 309 T C 1.217 175.957 174.700 0.067 0.000 1.091 309 T CA 0.198 62.338 62.100 0.067 0.000 1.128 309 T CB -0.850 68.053 68.868 0.058 0.000 0.891 309 T HN 0.085 nan 8.240 nan 0.000 0.492 310 R N 0.037 120.593 120.500 0.094 0.000 3.863 310 R HA -0.118 4.225 4.340 0.005 0.000 0.313 310 R C -0.524 175.814 176.300 0.062 0.000 1.202 310 R CA 0.581 56.733 56.100 0.087 0.000 0.852 310 R CB -2.535 27.801 30.300 0.060 0.000 1.292 310 R HN 0.530 nan 8.270 nan 0.000 0.519 311 I N 1.048 121.649 120.570 0.053 0.000 2.474 311 I HA 0.125 4.298 4.170 0.005 0.000 0.287 311 I C 0.861 176.936 176.117 -0.069 0.000 1.048 311 I CA -0.479 60.818 61.300 -0.005 0.000 1.383 311 I CB 1.381 39.374 38.000 -0.012 0.000 1.412 311 I HN -0.213 nan 8.210 nan 0.000 0.531 312 V N 7.656 127.487 119.914 -0.138 0.000 2.370 312 V HA 0.261 4.384 4.120 0.005 0.000 0.279 312 V C -1.995 173.883 176.094 -0.360 0.000 1.029 312 V CA -1.657 60.452 62.300 -0.317 0.000 0.870 312 V CB 0.761 32.486 31.823 -0.162 0.000 0.984 312 V HN 0.624 nan 8.190 nan 0.000 0.451 313 P HA 0.113 nan 4.420 nan 0.000 0.267 313 P C 1.001 178.162 177.300 -0.231 0.000 1.200 313 P CA -0.106 62.787 63.100 -0.345 0.000 0.772 313 P CB 0.784 32.253 31.700 -0.386 0.000 0.855 314 V N 1.666 121.493 119.914 -0.145 0.000 2.427 314 V HA -0.072 4.051 4.120 0.005 0.000 0.248 314 V C 1.571 177.607 176.094 -0.096 0.000 1.051 314 V CA 2.184 64.424 62.300 -0.100 0.000 1.048 314 V CB -1.274 30.507 31.823 -0.070 0.000 0.666 314 V HN 0.787 nan 8.190 nan 0.000 0.456 315 G N 0.627 109.366 108.800 -0.103 0.000 2.563 315 G HA2 0.433 4.396 3.960 0.005 0.000 0.283 315 G HA3 0.433 4.396 3.960 0.005 0.000 0.283 315 G C -2.433 172.408 174.900 -0.098 0.000 1.309 315 G CA -0.761 44.283 45.100 -0.092 0.000 1.022 315 G HN 0.283 nan 8.290 nan 0.000 0.501 316 P HA 0.163 nan 4.420 nan 0.000 0.276 316 P C -0.770 176.476 177.300 -0.090 0.000 1.261 316 P CA -0.446 62.593 63.100 -0.102 0.000 0.800 316 P CB 0.908 32.530 31.700 -0.130 0.000 1.066 317 D N 0.387 120.735 120.400 -0.086 0.000 2.401 317 D HA 0.012 4.655 4.640 0.005 0.000 0.254 317 D C 0.618 176.881 176.300 -0.062 0.000 1.192 317 D CA 0.292 54.256 54.000 -0.060 0.000 0.885 317 D CB -0.125 40.641 40.800 -0.057 0.000 1.147 317 D HN 0.201 nan 8.370 nan 0.000 0.478 318 L N 2.941 124.157 121.223 -0.012 0.000 2.607 318 L HA 0.033 4.376 4.340 0.005 0.000 0.228 318 L C 2.172 179.048 176.870 0.010 0.000 1.123 318 L CA 0.089 54.953 54.840 0.039 0.000 0.890 318 L CB -0.167 41.846 42.059 -0.077 0.000 1.103 318 L HN 0.436 nan 8.230 nan 0.000 0.468 319 S N -0.264 115.419 115.700 -0.029 0.000 2.442 319 S HA -0.122 4.351 4.470 0.005 0.000 0.236 319 S C 2.059 176.467 174.600 -0.320 0.000 1.007 319 S CA 0.981 59.073 58.200 -0.180 0.000 0.965 319 S CB -0.666 62.531 63.200 -0.006 0.000 0.773 319 S HN 0.437 nan 8.310 nan 0.000 0.504 320 G N 0.396 109.113 108.800 -0.138 0.000 2.479 320 G HA2 -0.096 3.868 3.960 0.005 0.000 0.220 320 G HA3 -0.096 3.868 3.960 0.005 0.000 0.220 320 G C 0.961 175.753 174.900 -0.180 0.000 1.115 320 G CA 0.504 45.601 45.100 -0.004 0.000 0.757 320 G HN 0.543 nan 8.290 nan 0.000 0.560 321 F N 1.440 121.166 119.950 -0.374 0.000 2.250 321 F HA 0.024 4.554 4.527 0.005 0.000 0.301 321 F C 2.724 178.194 175.800 -0.550 0.000 1.077 321 F CA 1.028 58.665 58.000 -0.604 0.000 1.348 321 F CB 0.142 38.551 39.000 -0.985 0.000 1.040 321 F HN 0.242 nan 8.300 nan 0.000 0.509 322 A N -0.837 121.723 122.820 -0.433 0.000 2.308 322 A HA 0.137 4.460 4.320 0.005 0.000 0.217 322 A C 1.057 178.575 177.584 -0.110 0.000 1.216 322 A CA 0.453 52.383 52.037 -0.177 0.000 0.864 322 A CB -1.037 17.854 19.000 -0.182 0.000 0.902 322 A HN 0.233 nan 8.150 nan 0.000 0.499 323 T N -1.730 112.721 114.554 -0.171 0.000 2.899 323 T HA 0.500 4.853 4.350 0.005 0.000 0.284 323 T C -2.918 171.691 174.700 -0.151 0.000 1.004 323 T CA -2.021 59.999 62.100 -0.134 0.000 1.043 323 T CB 0.621 69.419 68.868 -0.117 0.000 1.013 323 T HN -0.026 nan 8.240 nan 0.000 0.518 324 P HA 0.121 nan 4.420 nan 0.000 0.264 324 P C 0.191 177.337 177.300 -0.256 0.000 1.193 324 P CA 0.002 62.965 63.100 -0.230 0.000 0.763 324 P CB 0.146 31.734 31.700 -0.187 0.000 0.810 325 H N 1.341 120.308 119.070 -0.172 0.000 2.562 325 H HA 0.236 4.795 4.556 0.005 0.000 0.267 325 H C 1.444 176.674 175.328 -0.165 0.000 0.959 325 H CA 0.409 56.319 56.048 -0.229 0.000 1.204 325 H CB -0.585 29.034 29.762 -0.238 0.000 1.430 325 H HN 0.530 nan 8.280 nan 0.000 0.545 326 G N 1.052 109.739 108.800 -0.189 0.000 2.175 326 G HA2 -0.382 3.582 3.960 0.005 0.000 0.265 326 G HA3 -0.382 3.582 3.960 0.005 0.000 0.265 326 G C 1.311 176.239 174.900 0.047 0.000 0.979 326 G CA 0.603 45.662 45.100 -0.067 0.000 0.663 326 G HN 0.430 nan 8.290 nan 0.000 0.533 327 R N 0.014 120.674 120.500 0.267 0.000 2.275 327 R HA 0.104 4.447 4.340 0.005 0.000 0.199 327 R C 2.019 178.328 176.300 0.015 0.000 0.989 327 R CA 1.098 57.246 56.100 0.080 0.000 1.016 327 R CB -0.133 30.122 30.300 -0.076 0.000 0.918 327 R HN 0.555 nan 8.270 nan 0.000 0.473 328 E N 1.269 121.511 120.200 0.069 0.000 2.209 328 E HA -0.211 4.142 4.350 0.005 0.000 0.196 328 E C 1.757 178.347 176.600 -0.017 0.000 0.993 328 E CA 1.386 57.798 56.400 0.019 0.000 0.819 328 E CB -0.208 29.499 29.700 0.011 0.000 0.745 328 E HN 0.445 nan 8.360 nan 0.000 0.477 329 K N 0.851 121.236 120.400 -0.024 0.000 2.281 329 K HA -0.132 4.191 4.320 0.005 0.000 0.203 329 K C 1.489 178.064 176.600 -0.042 0.000 1.046 329 K CA 1.190 57.459 56.287 -0.031 0.000 0.938 329 K CB -0.220 32.261 32.500 -0.030 0.000 0.737 329 K HN 0.187 nan 8.250 nan 0.000 0.458 330 L N 1.162 122.348 121.223 -0.061 0.000 2.599 330 L HA 0.140 4.484 4.340 0.005 0.000 0.230 330 L C 0.990 177.812 176.870 -0.081 0.000 1.141 330 L CA 0.238 55.030 54.840 -0.081 0.000 0.877 330 L CB -0.653 41.334 42.059 -0.119 0.000 1.009 330 L HN 0.616 nan 8.230 nan 0.000 0.447 331 G N -0.265 108.499 108.800 -0.059 0.000 2.642 331 G HA2 0.069 4.032 3.960 0.005 0.000 0.231 331 G HA3 0.069 4.032 3.960 0.005 0.000 0.231 331 G C 0.348 175.215 174.900 -0.055 0.000 1.338 331 G CA -0.424 44.650 45.100 -0.043 0.000 0.883 331 G HN 0.784 nan 8.290 nan 0.000 0.570 332 G N -1.752 107.027 108.800 -0.036 0.000 2.645 332 G HA2 0.381 4.344 3.960 0.005 0.000 0.246 332 G HA3 0.381 4.344 3.960 0.005 0.000 0.246 332 G C 0.390 175.347 174.900 0.095 0.000 1.322 332 G CA 1.217 46.297 45.100 -0.034 0.000 0.898 332 G HN 2.715 nan 8.290 nan 0.000 0.573 333 S N -1.095 114.748 115.700 0.237 0.000 2.586 333 S HA 0.639 5.112 4.470 0.005 0.000 0.277 333 S C -2.012 172.763 174.600 0.291 0.000 1.131 333 S CA 0.285 58.636 58.200 0.252 0.000 0.848 333 S CB 1.519 64.857 63.200 0.229 0.000 1.091 333 S HN 0.445 nan 8.310 nan 0.000 0.453 334 P HA 0.041 nan 4.420 nan 0.000 0.216 334 P C -0.345 176.491 177.300 -0.774 0.000 1.153 334 P CA 1.523 64.270 63.100 -0.589 0.000 0.858 334 P CB 0.010 31.153 31.700 -0.928 0.000 0.789 335 F N -2.147 117.798 119.950 -0.008 0.000 2.577 335 F HA 0.632 5.162 4.527 0.005 0.000 0.318 335 F C 0.651 176.219 175.800 -0.388 0.000 1.065 335 F CA -2.066 55.842 58.000 -0.153 0.000 0.929 335 F CB 0.217 39.158 39.000 -0.099 0.000 1.237 335 F HN -0.233 nan 8.300 nan 0.000 0.468 336 A N 0.499 123.072 122.820 -0.413 0.000 2.429 336 A HA 0.161 4.484 4.320 0.005 0.000 0.242 336 A C 0.363 177.874 177.584 -0.122 0.000 1.088 336 A CA -0.380 51.358 52.037 -0.498 0.000 0.784 336 A CB -0.054 18.765 19.000 -0.301 0.000 1.038 336 A HN 0.825 nan 8.150 nan 0.000 0.501 337 E N -0.109 120.059 120.200 -0.053 0.000 2.502 337 E HA 0.243 4.596 4.350 0.005 0.000 0.261 337 E C 1.245 177.845 176.600 0.000 0.000 0.974 337 E CA 1.078 57.483 56.400 0.008 0.000 0.936 337 E CB -0.049 29.668 29.700 0.028 0.000 0.926 337 E HN 1.537 nan 8.360 nan 0.000 0.459 338 G N 2.775 111.580 108.800 0.008 0.000 2.205 338 G HA2 -0.283 3.680 3.960 0.005 0.000 0.261 338 G HA3 -0.283 3.680 3.960 0.005 0.000 0.261 338 G C 0.288 175.177 174.900 -0.019 0.000 0.980 338 G CA 0.168 45.267 45.100 -0.002 0.000 0.632 338 G HN 0.543 nan 8.290 nan 0.000 0.533 339 V N 2.619 122.517 119.914 -0.026 0.000 2.655 339 V HA 0.472 4.595 4.120 0.005 0.000 0.300 339 V C 1.360 177.389 176.094 -0.108 0.000 1.044 339 V CA 0.630 62.882 62.300 -0.080 0.000 1.095 339 V CB 1.146 32.907 31.823 -0.103 0.000 0.952 339 V HN 0.727 nan 8.190 nan 0.000 0.485 340 T N 4.224 118.693 114.554 -0.142 0.000 2.922 340 T HA 0.657 5.010 4.350 0.005 0.000 0.285 340 T C -0.326 174.237 174.700 -0.228 0.000 1.005 340 T CA -0.773 61.247 62.100 -0.133 0.000 1.061 340 T CB 0.936 69.746 68.868 -0.096 0.000 1.007 340 T HN 0.337 nan 8.240 nan 0.000 0.502 341 L N 1.903 123.031 121.223 -0.160 0.000 2.399 341 L HA 0.429 4.772 4.340 0.005 0.000 0.266 341 L C -2.053 174.732 176.870 -0.142 0.000 1.114 341 L CA -2.495 52.245 54.840 -0.168 0.000 0.804 341 L CB 0.467 42.497 42.059 -0.048 0.000 1.146 341 L HN 0.458 nan 8.230 nan 0.000 0.451 342 P HA 0.034 nan 4.420 nan 0.000 0.267 342 P C -0.031 177.226 177.300 -0.073 0.000 1.200 342 P CA -0.074 62.959 63.100 -0.112 0.000 0.772 342 P CB 0.516 32.153 31.700 -0.105 0.000 0.855 343 G N 2.703 111.464 108.800 -0.065 0.000 2.621 343 G HA2 0.371 4.334 3.960 0.005 0.000 0.271 343 G HA3 0.371 4.334 3.960 0.005 0.000 0.271 343 G C -2.347 172.528 174.900 -0.042 0.000 1.236 343 G CA -1.081 43.991 45.100 -0.046 0.000 0.958 343 G HN 0.348 nan 8.290 nan 0.000 0.512 344 P HA 0.050 nan 4.420 nan 0.000 0.264 344 P C 0.190 177.467 177.300 -0.037 0.000 1.183 344 P CA -0.055 63.027 63.100 -0.029 0.000 0.763 344 P CB 0.553 32.240 31.700 -0.022 0.000 0.807 345 I N 5.165 125.712 120.570 -0.039 0.000 2.648 345 I HA 0.076 4.250 4.170 0.005 0.000 0.284 345 I C -1.865 174.227 176.117 -0.043 0.000 1.153 345 I CA -1.813 59.459 61.300 -0.048 0.000 1.426 345 I CB 0.579 38.549 38.000 -0.049 0.000 1.381 345 I HN 0.319 nan 8.210 nan 0.000 0.571 346 P HA 0.116 nan 4.420 nan 0.000 0.272 346 P C -1.131 176.148 177.300 -0.036 0.000 1.223 346 P CA -0.372 62.703 63.100 -0.040 0.000 0.784 346 P CB 0.575 32.248 31.700 -0.045 0.000 0.923 347 A N 2.187 124.989 122.820 -0.029 0.000 2.548 347 A HA 0.413 4.736 4.320 0.005 0.000 0.247 347 A C 1.513 179.081 177.584 -0.027 0.000 1.067 347 A CA 0.857 52.879 52.037 -0.025 0.000 0.757 347 A CB -1.426 17.562 19.000 -0.020 0.000 0.996 347 A HN 0.874 nan 8.150 nan 0.000 0.504 348 G N 1.761 110.545 108.800 -0.028 0.000 2.234 348 G HA2 -0.230 3.733 3.960 0.005 0.000 0.235 348 G HA3 -0.230 3.733 3.960 0.005 0.000 0.235 348 G C 0.469 175.348 174.900 -0.035 0.000 0.997 348 G CA 0.575 45.658 45.100 -0.029 0.000 0.623 348 G HN 0.763 nan 8.290 nan 0.000 0.514 349 E N 0.924 121.100 120.200 -0.040 0.000 2.481 349 E HA 0.111 4.464 4.350 0.005 0.000 0.198 349 E C 0.966 177.535 176.600 -0.052 0.000 1.027 349 E CA 0.138 56.509 56.400 -0.048 0.000 0.900 349 E CB 0.290 29.957 29.700 -0.054 0.000 0.993 349 E HN 0.764 nan 8.360 nan 0.000 0.482 350 E N 1.358 121.531 120.200 -0.045 0.000 2.408 350 E HA 0.038 4.391 4.350 0.005 0.000 0.259 350 E C 0.156 176.726 176.600 -0.050 0.000 1.110 350 E CA -0.233 56.139 56.400 -0.046 0.000 0.929 350 E CB 1.067 30.745 29.700 -0.036 0.000 0.971 350 E HN -0.249 nan 8.360 nan 0.000 0.438 351 V N 3.725 123.606 119.914 -0.055 0.000 2.493 351 V HA -0.070 4.053 4.120 0.005 0.000 0.292 351 V C 1.599 177.666 176.094 -0.045 0.000 1.016 351 V CA 0.125 62.389 62.300 -0.060 0.000 1.097 351 V CB 0.470 32.255 31.823 -0.065 0.000 0.947 351 V HN 0.609 nan 8.190 nan 0.000 0.479 352 K N 3.114 123.489 120.400 -0.043 0.000 2.167 352 K HA 0.057 4.380 4.320 0.005 0.000 0.203 352 K C 0.549 177.134 176.600 -0.025 0.000 1.052 352 K CA 0.787 57.055 56.287 -0.031 0.000 0.956 352 K CB 0.042 32.524 32.500 -0.029 0.000 0.735 352 K HN 0.608 nan 8.250 nan 0.000 0.451 353 N N 2.236 120.921 118.700 -0.024 0.000 2.990 353 N HA 0.173 4.916 4.740 0.005 0.000 0.288 353 N C -2.636 172.865 175.510 -0.015 0.000 1.624 353 N CA -0.995 52.047 53.050 -0.014 0.000 0.961 353 N CB 1.266 39.753 38.487 0.000 0.000 1.259 353 N HN 0.081 nan 8.380 nan 0.000 0.489 354 P HA 0.100 nan 4.420 nan 0.000 0.271 354 P C 0.232 177.469 177.300 -0.105 0.000 1.216 354 P CA 0.050 63.115 63.100 -0.058 0.000 0.776 354 P CB 1.393 33.060 31.700 -0.055 0.000 0.881 355 E N 3.720 123.789 120.200 -0.218 0.000 2.410 355 E HA 0.062 4.415 4.350 0.005 0.000 0.255 355 E C -1.463 174.910 176.600 -0.378 0.000 1.194 355 E CA -1.617 54.548 56.400 -0.392 0.000 0.955 355 E CB -0.509 28.645 29.700 -0.909 0.000 0.988 355 E HN 0.339 nan 8.360 nan 0.000 0.461 356 P HA -0.111 nan 4.420 nan 0.000 0.222 356 P C 0.899 178.203 177.300 0.007 0.000 1.147 356 P CA 1.135 64.207 63.100 -0.046 0.000 0.790 356 P CB -0.092 31.644 31.700 0.059 0.000 0.780 357 F N -2.324 117.694 119.950 0.114 0.000 2.797 357 F HA 0.308 4.838 4.527 0.005 0.000 0.302 357 F C 0.828 176.742 175.800 0.190 0.000 1.130 357 F CA -0.623 57.462 58.000 0.142 0.000 1.387 357 F CB -1.042 38.048 39.000 0.150 0.000 1.107 357 F HN -0.125 nan 8.300 nan 0.000 0.577 358 Q N 0.000 119.744 119.800 -0.093 0.000 2.315 358 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 358 Q CA 0.000 55.824 55.803 0.035 0.000 1.022 358 Q CB 0.000 28.713 28.738 -0.042 0.000 1.108 358 Q HN 0.000 nan 8.270 nan 0.000 0.481