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 1ti4_1_J DATA FIRST_RESID 1 DATA SEQUENCE MEQYYMVIDV AKCQDCNNCF MGCMDEHELN EWPGYTASMQ RGHRWMNIER DATA SEQUENCE RERGTYPRND INYRPTPCMH CENAPCVAKG NGAVYQREDG IVLIDPEKAK DATA SEQUENCE GKKELLDTCP YGVMYWNEEE NVAQKCTMCA HLLDDESWAP KMPRCAHNCG DATA SEQUENCE SFVYEFLKTT PEAMAKKVEE EGLEVIKPEL GTKPRVYYKN LYRFEKNYVT DATA SEQUENCE AGILVQGDCF EGAKVVLKSG GKEVASAETN FFGEFKFDAL DNGEYTVEID DATA SEQUENCE ADGKSYSDTV VIDDKSVDLG FIKL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.268 176.300 -0.053 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.016 0.000 1.302 2 E N 1.457 121.609 120.200 -0.080 0.000 2.392 2 E HA 0.166 4.516 4.350 -0.000 0.000 0.264 2 E C -0.650 175.825 176.600 -0.209 0.000 1.024 2 E CA 0.586 56.922 56.400 -0.107 0.000 0.903 2 E CB 0.872 30.500 29.700 -0.119 0.000 0.963 2 E HN 0.522 nan 8.360 nan 0.000 0.432 3 Q N 1.719 121.401 119.800 -0.197 0.000 2.297 3 Q HA 0.330 4.670 4.340 -0.000 0.000 0.269 3 Q C -1.206 174.464 176.000 -0.550 0.000 1.051 3 Q CA -0.837 54.741 55.803 -0.376 0.000 0.869 3 Q CB 1.526 30.064 28.738 -0.334 0.000 1.346 3 Q HN 0.527 nan 8.270 nan 0.000 0.457 4 Y N 0.109 120.132 120.300 -0.462 0.000 2.320 4 Y HA 0.413 4.963 4.550 -0.000 0.000 0.324 4 Y C -0.722 174.727 175.900 -0.752 0.000 1.190 4 Y CA -0.214 57.579 58.100 -0.511 0.000 1.215 4 Y CB 0.896 39.153 38.460 -0.340 0.000 1.221 4 Y HN 0.463 nan 8.280 nan 0.000 0.486 5 Y N 1.724 121.950 120.300 -0.125 0.000 2.571 5 Y HA 0.506 5.056 4.550 -0.000 0.000 0.341 5 Y C -0.569 175.303 175.900 -0.047 0.000 1.076 5 Y CA -1.225 56.870 58.100 -0.009 0.000 1.029 5 Y CB 2.195 40.682 38.460 0.046 0.000 1.308 5 Y HN 0.445 nan 8.280 nan 0.000 0.461 6 M N 2.557 122.334 119.600 0.296 0.000 2.386 6 M HA 0.778 5.258 4.480 -0.000 0.000 0.293 6 M C -2.281 174.158 176.300 0.232 0.000 1.120 6 M CA -0.797 54.681 55.300 0.297 0.000 0.909 6 M CB 1.636 34.446 32.600 0.351 0.000 1.661 6 M HN 0.477 nan 8.290 nan 0.000 0.452 7 V N 5.895 125.921 119.914 0.187 0.000 2.487 7 V HA 0.551 4.671 4.120 -0.000 0.000 0.298 7 V C -0.577 175.527 176.094 0.018 0.000 1.028 7 V CA -0.562 61.793 62.300 0.092 0.000 0.860 7 V CB 1.838 33.711 31.823 0.084 0.000 0.991 7 V HN 0.774 nan 8.190 nan 0.000 0.427 8 I N 3.341 123.836 120.570 -0.126 0.000 2.389 8 I HA 0.369 4.538 4.170 -0.000 0.000 0.288 8 I C -0.554 175.556 176.117 -0.010 0.000 0.999 8 I CA -0.378 60.822 61.300 -0.166 0.000 1.129 8 I CB 1.855 39.699 38.000 -0.261 0.000 1.288 8 I HN 0.523 nan 8.210 nan 0.000 0.444 9 D N 6.342 126.729 120.400 -0.021 0.000 2.441 9 D HA 0.139 4.779 4.640 -0.000 0.000 0.221 9 D C 1.010 177.338 176.300 0.046 0.000 1.156 9 D CA -0.136 53.891 54.000 0.045 0.000 0.896 9 D CB 1.388 42.218 40.800 0.050 0.000 1.028 9 D HN 0.257 nan 8.370 nan 0.000 0.509 10 V N 3.991 123.955 119.914 0.083 0.000 2.324 10 V HA -0.294 3.826 4.120 -0.000 0.000 0.250 10 V C 2.443 178.558 176.094 0.035 0.000 1.060 10 V CA 2.231 64.563 62.300 0.055 0.000 1.042 10 V CB -0.659 31.180 31.823 0.026 0.000 0.650 10 V HN 0.685 nan 8.190 nan 0.000 0.450 11 A N -1.002 121.828 122.820 0.016 0.000 2.178 11 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 11 A C 2.131 179.748 177.584 0.055 0.000 1.157 11 A CA 1.467 53.513 52.037 0.015 0.000 0.689 11 A CB -0.333 18.680 19.000 0.022 0.000 0.787 11 A HN 0.598 nan 8.150 nan 0.000 0.465 12 K N -1.780 118.659 120.400 0.067 0.000 2.358 12 K HA 0.141 4.461 4.320 -0.000 0.000 0.200 12 K C -0.142 176.514 176.600 0.093 0.000 1.030 12 K CA -0.280 56.059 56.287 0.086 0.000 1.097 12 K CB 0.171 32.727 32.500 0.094 0.000 0.862 12 K HN 0.373 nan 8.250 nan 0.000 0.534 13 C N 2.753 122.117 119.300 0.106 0.000 2.585 13 C HA 0.065 4.525 4.460 -0.000 0.000 0.406 13 C C 1.417 176.540 174.990 0.221 0.000 1.312 13 C CA -0.067 59.031 59.018 0.134 0.000 1.924 13 C CB -0.055 27.796 27.740 0.186 0.000 2.578 13 C HN 0.555 nan 8.230 nan 0.000 0.580 14 Q N 1.723 121.569 119.800 0.076 0.000 2.171 14 Q HA 0.200 4.539 4.340 -0.000 0.000 0.218 14 Q C 0.243 176.058 176.000 -0.308 0.000 0.822 14 Q CA 0.150 55.976 55.803 0.037 0.000 0.987 14 Q CB 0.050 28.817 28.738 0.050 0.000 1.144 14 Q HN 0.744 nan 8.270 nan 0.000 0.494 15 D N 0.350 120.450 120.400 -0.500 0.000 2.751 15 D HA -0.214 4.426 4.640 -0.000 0.000 0.233 15 D C 0.541 176.666 176.300 -0.292 0.000 1.149 15 D CA 1.039 54.658 54.000 -0.636 0.000 0.682 15 D CB -1.359 38.540 40.800 -1.503 0.000 1.068 15 D HN 0.679 nan 8.370 nan 0.000 0.429 16 C N -1.562 117.651 119.300 -0.144 0.000 2.481 16 C HA 0.194 4.654 4.460 -0.000 0.000 0.275 16 C C 1.458 176.432 174.990 -0.027 0.000 1.419 16 C CA 0.316 59.294 59.018 -0.066 0.000 1.773 16 C CB -0.888 26.833 27.740 -0.032 0.000 1.862 16 C HN 0.639 nan 8.230 nan 0.000 0.530 17 N N 1.090 119.783 118.700 -0.012 0.000 2.818 17 N HA -0.170 4.569 4.740 -0.000 0.000 0.250 17 N C -0.048 175.514 175.510 0.086 0.000 1.108 17 N CA 0.771 53.864 53.050 0.071 0.000 0.745 17 N CB -1.437 37.121 38.487 0.119 0.000 1.104 17 N HN 0.623 nan 8.380 nan 0.000 0.557 18 N N 0.404 119.133 118.700 0.048 0.000 2.289 18 N HA -0.034 4.706 4.740 -0.000 0.000 0.184 18 N C 1.773 177.307 175.510 0.040 0.000 1.016 18 N CA 1.444 54.508 53.050 0.023 0.000 0.872 18 N CB -0.257 38.229 38.487 -0.002 0.000 0.973 18 N HN 0.496 nan 8.380 nan 0.000 0.433 19 C N 0.076 119.436 119.300 0.100 0.000 2.491 19 C HA -0.063 4.397 4.460 -0.000 0.000 0.283 19 C C 2.339 177.411 174.990 0.137 0.000 1.238 19 C CA -0.099 58.983 59.018 0.106 0.000 1.735 19 C CB -1.588 26.268 27.740 0.193 0.000 2.080 19 C HN 0.336 nan 8.230 nan 0.000 0.463 20 F N 1.613 121.562 119.950 -0.001 0.000 2.063 20 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 20 F C 2.357 178.123 175.800 -0.056 0.000 1.105 20 F CA 2.151 60.136 58.000 -0.025 0.000 1.215 20 F CB -0.806 38.180 39.000 -0.022 0.000 0.972 20 F HN 0.101 nan 8.300 nan 0.000 0.483 21 M N 0.343 119.881 119.600 -0.104 0.000 2.358 21 M HA 0.012 4.492 4.480 -0.000 0.000 0.264 21 M C 2.281 178.479 176.300 -0.170 0.000 1.064 21 M CA 1.377 56.540 55.300 -0.228 0.000 1.093 21 M CB -1.188 31.333 32.600 -0.132 0.000 1.401 21 M HN 0.198 nan 8.290 nan 0.000 0.440 22 G N -1.255 107.490 108.800 -0.091 0.000 2.404 22 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.215 22 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.215 22 G C 1.600 176.430 174.900 -0.115 0.000 1.174 22 G CA 0.940 45.989 45.100 -0.085 0.000 0.780 22 G HN 0.501 nan 8.290 nan 0.000 0.537 23 C N 0.650 119.908 119.300 -0.069 0.000 2.442 23 C HA -0.002 4.458 4.460 -0.000 0.000 0.279 23 C C 3.058 177.941 174.990 -0.178 0.000 1.237 23 C CA 1.113 60.117 59.018 -0.024 0.000 1.722 23 C CB -0.803 26.955 27.740 0.030 0.000 2.056 23 C HN 0.442 nan 8.230 nan 0.000 0.469 24 M N 0.552 119.980 119.600 -0.286 0.000 2.103 24 M HA -0.236 4.244 4.480 -0.000 0.000 0.255 24 M C 1.823 177.976 176.300 -0.245 0.000 1.074 24 M CA 2.380 57.479 55.300 -0.334 0.000 1.090 24 M CB -1.254 31.076 32.600 -0.449 0.000 1.325 24 M HN 0.467 nan 8.290 nan 0.000 0.403 25 D N 0.030 120.301 120.400 -0.215 0.000 2.117 25 D HA -0.200 4.440 4.640 -0.000 0.000 0.197 25 D C 1.841 178.044 176.300 -0.163 0.000 0.987 25 D CA 1.545 55.446 54.000 -0.165 0.000 0.829 25 D CB 0.052 40.773 40.800 -0.132 0.000 0.961 25 D HN 0.306 nan 8.370 nan 0.000 0.460 26 E N -1.300 118.759 120.200 -0.235 0.000 2.170 26 E HA -0.073 4.276 4.350 -0.000 0.000 0.191 26 E C 1.438 177.853 176.600 -0.308 0.000 0.981 26 E CA 1.129 57.341 56.400 -0.313 0.000 0.830 26 E CB 0.046 29.406 29.700 -0.567 0.000 0.775 26 E HN 0.467 nan 8.360 nan 0.000 0.470 27 H N -1.246 117.795 119.070 -0.047 0.000 2.855 27 H HA 0.173 4.729 4.556 -0.000 0.000 0.259 27 H C 1.458 176.664 175.328 -0.204 0.000 0.972 27 H CA 0.364 56.355 56.048 -0.094 0.000 1.213 27 H CB 0.430 29.997 29.762 -0.325 0.000 1.451 27 H HN 0.141 nan 8.280 nan 0.000 0.484 28 E N 1.573 121.680 120.200 -0.155 0.000 2.047 28 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 28 E C 1.653 178.162 176.600 -0.151 0.000 0.987 28 E CA 0.583 56.874 56.400 -0.181 0.000 0.799 28 E CB 0.108 29.680 29.700 -0.212 0.000 0.752 28 E HN 0.336 nan 8.360 nan 0.000 0.449 29 L N 1.093 122.225 121.223 -0.151 0.000 2.607 29 L HA 0.121 4.461 4.340 -0.000 0.000 0.228 29 L C -0.084 176.666 176.870 -0.200 0.000 1.123 29 L CA -0.047 54.701 54.840 -0.153 0.000 0.890 29 L CB 0.182 42.161 42.059 -0.134 0.000 1.103 29 L HN -0.061 nan 8.230 nan 0.000 0.468 30 N N 0.286 118.838 118.700 -0.247 0.000 2.292 30 N HA 0.352 5.092 4.740 -0.000 0.000 0.303 30 N C -0.948 174.231 175.510 -0.552 0.000 1.140 30 N CA -0.410 52.358 53.050 -0.470 0.000 0.788 30 N CB 1.975 40.092 38.487 -0.616 0.000 1.361 30 N HN 0.000 nan 8.380 nan 0.000 0.489 31 E N 0.379 120.145 120.200 -0.723 0.000 2.199 31 E HA 0.342 4.692 4.350 -0.000 0.000 0.269 31 E C -1.019 175.154 176.600 -0.711 0.000 0.899 31 E CA -0.524 55.577 56.400 -0.500 0.000 0.772 31 E CB 1.699 31.240 29.700 -0.265 0.000 1.155 31 E HN 0.430 nan 8.360 nan 0.000 0.408 32 W N 4.384 125.682 121.300 -0.003 0.000 2.453 32 W HA 0.310 4.969 4.660 -0.000 0.000 0.298 32 W C -2.282 174.323 176.519 0.142 0.000 0.983 32 W CA -2.057 55.298 57.345 0.015 0.000 1.600 32 W CB 1.028 30.385 29.460 -0.173 0.000 1.430 32 W HN 0.320 nan 8.180 nan 0.000 0.422 33 P HA -0.013 nan 4.420 nan 0.000 0.258 33 P C 1.037 178.462 177.300 0.208 0.000 1.172 33 P CA 2.002 65.216 63.100 0.189 0.000 0.762 33 P CB 0.556 32.333 31.700 0.127 0.000 0.764 34 G N 1.801 110.654 108.800 0.088 0.000 2.234 34 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.235 34 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.235 34 G C 0.564 175.341 174.900 -0.205 0.000 0.997 34 G CA 0.041 45.088 45.100 -0.088 0.000 0.623 34 G HN 0.496 nan 8.290 nan 0.000 0.514 35 Y N -0.110 120.272 120.300 0.136 0.000 2.576 35 Y HA 0.577 5.127 4.550 -0.000 0.000 0.282 35 Y C 1.439 177.385 175.900 0.076 0.000 1.139 35 Y CA 1.043 59.210 58.100 0.112 0.000 1.265 35 Y CB 0.840 39.368 38.460 0.113 0.000 1.376 35 Y HN 0.437 nan 8.280 nan 0.000 0.511 36 T N -0.579 114.155 114.554 0.299 0.000 2.907 36 T HA 0.661 5.011 4.350 -0.000 0.000 0.344 36 T C -1.491 173.328 174.700 0.200 0.000 1.675 36 T CA -0.359 61.860 62.100 0.198 0.000 1.076 36 T CB 0.586 69.569 68.868 0.191 0.000 1.483 36 T HN 0.287 nan 8.240 nan 0.000 0.487 37 A N 2.092 124.990 122.820 0.130 0.000 2.246 37 A HA 0.789 5.109 4.320 -0.000 0.000 0.291 37 A C 0.821 178.471 177.584 0.110 0.000 1.103 37 A CA 0.090 52.170 52.037 0.071 0.000 0.844 37 A CB 0.068 19.082 19.000 0.024 0.000 1.136 37 A HN 1.739 nan 8.150 nan 0.000 0.500 38 S N 0.508 116.219 115.700 0.019 0.000 2.563 38 S HA 0.243 4.713 4.470 -0.000 0.000 0.284 38 S C 0.371 175.000 174.600 0.048 0.000 1.331 38 S CA -0.112 58.090 58.200 0.003 0.000 1.047 38 S CB -0.075 63.075 63.200 -0.082 0.000 0.859 38 S HN 0.843 nan 8.310 nan 0.000 0.514 39 M N 2.169 121.762 119.600 -0.012 0.000 2.243 39 M HA 0.136 4.616 4.480 -0.000 0.000 0.341 39 M C 0.137 176.329 176.300 -0.180 0.000 1.130 39 M CA -0.126 55.120 55.300 -0.090 0.000 1.162 39 M CB 0.618 32.884 32.600 -0.557 0.000 1.497 39 M HN 0.923 nan 8.290 nan 0.000 0.456 40 Q N 3.899 123.524 119.800 -0.292 0.000 2.256 40 Q HA 0.267 4.607 4.340 -0.000 0.000 0.254 40 Q C -0.893 174.830 176.000 -0.462 0.000 0.916 40 Q CA -0.491 55.021 55.803 -0.486 0.000 0.932 40 Q CB 0.926 29.157 28.738 -0.846 0.000 1.207 40 Q HN 0.717 nan 8.270 nan 0.000 0.426 41 R N 1.793 122.133 120.500 -0.266 0.000 2.585 41 R HA 0.091 4.431 4.340 -0.000 0.000 0.275 41 R C 0.915 177.156 176.300 -0.098 0.000 1.018 41 R CA 1.381 57.379 56.100 -0.169 0.000 1.072 41 R CB 0.205 30.434 30.300 -0.118 0.000 0.953 41 R HN 1.062 nan 8.270 nan 0.000 0.419 42 G N 1.023 109.822 108.800 -0.002 0.000 2.232 42 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.226 42 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.226 42 G C 0.045 175.056 174.900 0.185 0.000 0.996 42 G CA -0.319 44.847 45.100 0.110 0.000 0.626 42 G HN 0.742 nan 8.290 nan 0.000 0.509 43 H N 0.384 119.430 119.070 -0.041 0.000 2.679 43 H HA 0.510 5.066 4.556 -0.000 0.000 0.369 43 H C 0.650 175.783 175.328 -0.324 0.000 1.178 43 H CA -0.133 55.752 56.048 -0.270 0.000 1.419 43 H CB 0.502 30.185 29.762 -0.131 0.000 1.458 43 H HN 0.137 nan 8.280 nan 0.000 0.605 44 R N 2.514 122.569 120.500 -0.743 0.000 2.738 44 R HA -0.008 4.332 4.340 -0.000 0.000 0.280 44 R C 0.039 176.302 176.300 -0.061 0.000 1.456 44 R CA -0.361 55.545 56.100 -0.322 0.000 1.612 44 R CB 0.268 30.414 30.300 -0.257 0.000 1.286 44 R HN 0.680 nan 8.270 nan 0.000 0.660 45 W N 0.672 121.875 121.300 -0.162 0.000 2.305 45 W HA -0.179 4.481 4.660 0.000 0.000 0.308 45 W C 1.023 177.581 176.519 0.064 0.000 1.226 45 W CA 0.763 58.115 57.345 0.012 0.000 1.253 45 W CB -0.198 29.278 29.460 0.025 0.000 1.146 45 W HN 0.205 nan 8.180 nan 0.000 0.507 46 M N 1.665 121.445 119.600 0.299 0.000 2.080 46 M HA 0.232 4.712 4.480 -0.000 0.000 0.350 46 M C -0.841 175.469 176.300 0.016 0.000 1.143 46 M CA -0.404 55.012 55.300 0.193 0.000 1.064 46 M CB 0.175 32.915 32.600 0.234 0.000 1.429 46 M HN -0.216 nan 8.290 nan 0.000 0.418 47 N N 5.861 124.580 118.700 0.032 0.000 2.469 47 N HA 0.349 5.089 4.740 -0.000 0.000 0.253 47 N C -1.481 174.003 175.510 -0.044 0.000 0.970 47 N CA -0.254 52.766 53.050 -0.049 0.000 0.940 47 N CB 0.618 39.147 38.487 0.071 0.000 1.128 47 N HN 0.814 nan 8.380 nan 0.000 0.503 48 I N 3.058 123.562 120.570 -0.111 0.000 2.281 48 I HA 0.122 4.292 4.170 -0.000 0.000 0.293 48 I C 0.565 176.681 176.117 -0.002 0.000 1.085 48 I CA -0.564 60.707 61.300 -0.049 0.000 1.257 48 I CB 0.417 38.378 38.000 -0.066 0.000 1.430 48 I HN 0.196 nan 8.210 nan 0.000 0.489 49 E N 6.990 127.184 120.200 -0.011 0.000 2.383 49 E HA 0.330 4.680 4.350 -0.000 0.000 0.264 49 E C -0.262 176.488 176.600 0.249 0.000 1.050 49 E CA -0.149 56.297 56.400 0.076 0.000 0.896 49 E CB 1.082 30.772 29.700 -0.016 0.000 0.982 49 E HN 0.478 nan 8.360 nan 0.000 0.424 50 R N 1.882 122.586 120.500 0.341 0.000 2.621 50 R HA 0.533 4.872 4.340 -0.000 0.000 0.292 50 R C 0.021 176.467 176.300 0.243 0.000 0.969 50 R CA -0.710 55.611 56.100 0.369 0.000 0.887 50 R CB 2.450 32.954 30.300 0.339 0.000 1.180 50 R HN 0.269 nan 8.270 nan 0.000 0.450 51 R N 2.154 122.707 120.500 0.088 0.000 2.515 51 R HA 0.192 4.532 4.340 -0.000 0.000 0.291 51 R C -1.102 175.102 176.300 -0.160 0.000 1.046 51 R CA -0.407 55.621 56.100 -0.120 0.000 0.914 51 R CB 1.808 31.814 30.300 -0.490 0.000 1.191 51 R HN 0.682 nan 8.270 nan 0.000 0.435 52 E N 3.247 123.381 120.200 -0.111 0.000 2.277 52 E HA 0.360 4.709 4.350 -0.000 0.000 0.274 52 E C -0.550 175.993 176.600 -0.095 0.000 1.022 52 E CA -0.587 55.761 56.400 -0.088 0.000 0.853 52 E CB 1.627 31.301 29.700 -0.042 0.000 1.086 52 E HN 0.349 nan 8.360 nan 0.000 0.397 53 R N 0.740 121.205 120.500 -0.059 0.000 2.744 53 R HA 0.584 4.924 4.340 -0.000 0.000 0.279 53 R C -0.044 176.228 176.300 -0.046 0.000 0.977 53 R CA -0.367 55.691 56.100 -0.071 0.000 0.906 53 R CB 2.048 32.339 30.300 -0.015 0.000 1.197 53 R HN 0.796 nan 8.270 nan 0.000 0.463 54 G N 0.825 109.530 108.800 -0.157 0.000 2.693 54 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.226 54 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.226 54 G C -0.655 174.210 174.900 -0.057 0.000 1.354 54 G CA -0.227 44.793 45.100 -0.134 0.000 0.873 54 G HN 0.801 nan 8.290 nan 0.000 0.562 55 T N -3.139 111.391 114.554 -0.039 0.000 2.909 55 T HA 0.569 4.918 4.350 -0.000 0.000 0.299 55 T C -0.274 174.434 174.700 0.014 0.000 1.073 55 T CA -0.011 62.089 62.100 -0.001 0.000 0.999 55 T CB 2.036 70.897 68.868 -0.011 0.000 1.098 55 T HN 1.744 nan 8.240 nan 0.000 0.477 56 Y N 4.521 124.788 120.300 -0.054 0.000 2.904 56 Y HA 0.217 4.767 4.550 -0.000 0.000 0.336 56 Y C -1.303 174.546 175.900 -0.084 0.000 1.263 56 Y CA -0.723 57.340 58.100 -0.062 0.000 1.547 56 Y CB 0.731 39.163 38.460 -0.047 0.000 1.272 56 Y HN 0.528 nan 8.280 nan 0.000 0.596 57 P HA 0.136 nan 4.420 nan 0.000 0.268 57 P C -0.443 176.560 177.300 -0.494 0.000 1.329 57 P CA 0.459 62.896 63.100 -1.105 0.000 0.899 57 P CB 0.413 31.295 31.700 -1.363 0.000 1.378 58 R N 1.175 121.477 120.500 -0.330 0.000 3.039 58 R HA 0.207 4.546 4.340 -0.000 0.000 0.336 58 R C 0.105 176.367 176.300 -0.064 0.000 1.258 58 R CA -0.277 55.687 56.100 -0.227 0.000 1.125 58 R CB -0.209 29.940 30.300 -0.252 0.000 1.427 58 R HN 0.380 nan 8.270 nan 0.000 0.588 59 N N 0.080 118.751 118.700 -0.047 0.000 2.476 59 N HA 0.289 5.029 4.740 -0.000 0.000 0.276 59 N C -0.619 174.905 175.510 0.023 0.000 1.204 59 N CA -0.699 52.375 53.050 0.041 0.000 0.974 59 N CB 0.911 39.416 38.487 0.031 0.000 1.204 59 N HN -0.016 nan 8.380 nan 0.000 0.543 60 D N -1.180 119.251 120.400 0.052 0.000 2.677 60 D HA 0.512 5.152 4.640 -0.000 0.000 0.298 60 D C -1.306 174.975 176.300 -0.031 0.000 1.250 60 D CA -0.670 53.327 54.000 -0.005 0.000 0.888 60 D CB 0.977 41.752 40.800 -0.042 0.000 1.397 60 D HN 0.654 nan 8.370 nan 0.000 0.461 61 I N -0.488 120.026 120.570 -0.093 0.000 2.841 61 I HA 0.468 4.638 4.170 -0.000 0.000 0.298 61 I C -1.943 173.973 176.117 -0.334 0.000 1.304 61 I CA -0.557 60.622 61.300 -0.202 0.000 1.019 61 I CB 1.858 39.733 38.000 -0.208 0.000 1.282 61 I HN 0.403 nan 8.210 nan 0.000 0.432 62 N N 4.744 123.195 118.700 -0.414 0.000 2.329 62 N HA 0.496 5.236 4.740 -0.000 0.000 0.282 62 N C -2.013 173.263 175.510 -0.390 0.000 1.198 62 N CA -0.418 52.415 53.050 -0.363 0.000 0.790 62 N CB 2.186 40.623 38.487 -0.083 0.000 1.579 62 N HN 0.402 nan 8.380 nan 0.000 0.475 63 Y N -0.226 120.156 120.300 0.138 0.000 2.485 63 Y HA 0.491 5.041 4.550 -0.000 0.000 0.345 63 Y C 0.407 176.229 175.900 -0.130 0.000 0.998 63 Y CA -0.918 57.220 58.100 0.063 0.000 1.059 63 Y CB 2.234 40.711 38.460 0.029 0.000 1.234 63 Y HN 0.171 nan 8.280 nan 0.000 0.461 64 R N 3.125 123.491 120.500 -0.224 0.000 2.415 64 R HA 0.418 4.758 4.340 -0.000 0.000 0.292 64 R C -3.165 173.026 176.300 -0.183 0.000 1.295 64 R CA -1.978 53.855 56.100 -0.446 0.000 1.137 64 R CB 1.051 30.595 30.300 -1.259 0.000 1.135 64 R HN 0.350 nan 8.270 nan 0.000 0.560 65 P HA 0.043 nan 4.420 nan 0.000 0.267 65 P C -1.074 176.328 177.300 0.169 0.000 1.205 65 P CA 0.358 63.515 63.100 0.094 0.000 0.765 65 P CB 0.995 32.771 31.700 0.127 0.000 0.828 66 T N 5.804 120.434 114.554 0.126 0.000 3.009 66 T HA 0.348 4.698 4.350 -0.000 0.000 0.346 66 T C -2.303 172.491 174.700 0.157 0.000 1.092 66 T CA -1.343 60.852 62.100 0.158 0.000 1.080 66 T CB 1.133 70.043 68.868 0.069 0.000 1.037 66 T HN 0.294 nan 8.240 nan 0.000 0.487 67 P HA 0.385 nan 4.420 nan 0.000 0.346 67 P C -0.067 177.287 177.300 0.090 0.000 1.306 67 P CA -0.651 62.547 63.100 0.164 0.000 0.778 67 P CB 0.876 32.692 31.700 0.193 0.000 1.710 68 C N 0.538 119.871 119.300 0.055 0.000 2.601 68 C HA 0.227 4.687 4.460 -0.000 0.000 0.409 68 C C 2.238 177.169 174.990 -0.097 0.000 1.293 68 C CA -0.387 58.548 59.018 -0.139 0.000 2.101 68 C CB -1.194 26.262 27.740 -0.472 0.000 2.639 68 C HN 0.349 nan 8.230 nan 0.000 0.592 69 M N 2.246 121.700 119.600 -0.243 0.000 2.506 69 M HA 0.040 4.520 4.480 -0.000 0.000 0.260 69 M C 1.007 177.268 176.300 -0.065 0.000 1.104 69 M CA 0.906 56.072 55.300 -0.223 0.000 1.112 69 M CB -1.419 30.857 32.600 -0.541 0.000 1.401 69 M HN 0.936 nan 8.290 nan 0.000 0.473 70 H N -0.667 118.337 119.070 -0.110 0.000 2.636 70 H HA -0.151 4.405 4.556 -0.000 0.000 0.312 70 H C 0.487 175.776 175.328 -0.064 0.000 1.106 70 H CA 0.384 56.388 56.048 -0.072 0.000 1.139 70 H CB -2.225 27.509 29.762 -0.047 0.000 1.423 70 H HN 0.580 nan 8.280 nan 0.000 0.407 71 C N -1.120 118.169 119.300 -0.019 0.000 2.608 71 C HA -0.043 4.416 4.460 -0.000 0.000 0.407 71 C C 2.140 177.151 174.990 0.036 0.000 1.322 71 C CA -0.167 58.852 59.018 0.002 0.000 1.778 71 C CB 0.586 28.331 27.740 0.007 0.000 2.654 71 C HN 0.657 nan 8.230 nan 0.000 0.622 72 E N 0.735 120.965 120.200 0.050 0.000 2.204 72 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 72 E C 0.976 177.607 176.600 0.053 0.000 0.990 72 E CA 0.998 57.433 56.400 0.058 0.000 0.821 72 E CB -0.052 29.697 29.700 0.081 0.000 0.750 72 E HN 0.804 nan 8.360 nan 0.000 0.477 73 N N 0.264 118.997 118.700 0.054 0.000 2.818 73 N HA 0.240 4.980 4.740 -0.000 0.000 0.301 73 N C -1.222 174.317 175.510 0.048 0.000 1.821 73 N CA -0.378 52.702 53.050 0.050 0.000 0.930 73 N CB 0.598 39.117 38.487 0.053 0.000 1.263 73 N HN -0.056 nan 8.380 nan 0.000 0.487 74 A N 1.889 124.732 122.820 0.039 0.000 2.522 74 A HA 0.203 4.523 4.320 -0.000 0.000 0.256 74 A C -1.518 176.083 177.584 0.028 0.000 1.086 74 A CA -0.818 51.237 52.037 0.030 0.000 0.763 74 A CB 0.324 19.327 19.000 0.005 0.000 1.024 74 A HN 0.445 nan 8.150 nan 0.000 0.502 75 P HA -0.094 nan 4.420 nan 0.000 0.219 75 P C 1.275 178.581 177.300 0.011 0.000 1.150 75 P CA 1.401 64.515 63.100 0.023 0.000 0.814 75 P CB -0.087 31.627 31.700 0.024 0.000 0.787 76 C N -3.164 116.138 119.300 0.004 0.000 2.481 76 C HA 0.086 4.546 4.460 -0.000 0.000 0.275 76 C C 2.498 177.488 174.990 -0.001 0.000 1.419 76 C CA -0.221 58.794 59.018 -0.006 0.000 1.773 76 C CB -1.612 26.114 27.740 -0.023 0.000 1.862 76 C HN 0.057 nan 8.230 nan 0.000 0.530 77 V N 2.009 121.925 119.914 0.004 0.000 2.346 77 V HA -0.055 4.065 4.120 -0.000 0.000 0.244 77 V C 3.066 179.175 176.094 0.026 0.000 1.037 77 V CA 2.118 64.430 62.300 0.019 0.000 1.029 77 V CB -1.280 30.558 31.823 0.026 0.000 0.663 77 V HN 0.564 nan 8.190 nan 0.000 0.454 78 A N -0.217 122.616 122.820 0.023 0.000 1.908 78 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 78 A C 1.936 179.531 177.584 0.018 0.000 1.181 78 A CA 1.773 53.823 52.037 0.022 0.000 0.627 78 A CB -0.279 18.733 19.000 0.020 0.000 0.818 78 A HN 0.546 nan 8.150 nan 0.000 0.445 79 K N -0.924 119.485 120.400 0.013 0.000 2.699 79 K HA 0.223 4.543 4.320 -0.000 0.000 0.210 79 K C 0.922 177.529 176.600 0.012 0.000 1.076 79 K CA 0.416 56.709 56.287 0.010 0.000 1.109 79 K CB 0.510 33.013 32.500 0.004 0.000 0.862 79 K HN 0.363 nan 8.250 nan 0.000 0.470 80 G N 1.096 109.907 108.800 0.018 0.000 3.126 80 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.224 80 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.224 80 G C 0.589 175.507 174.900 0.029 0.000 1.142 80 G CA -0.239 44.874 45.100 0.022 0.000 0.759 80 G HN 0.434 nan 8.290 nan 0.000 0.550 81 N N -0.110 118.606 118.700 0.027 0.000 2.721 81 N HA -0.234 4.506 4.740 -0.000 0.000 0.249 81 N C 1.437 176.968 175.510 0.034 0.000 1.072 81 N CA 1.508 54.574 53.050 0.027 0.000 0.710 81 N CB -1.322 37.179 38.487 0.023 0.000 0.993 81 N HN 1.111 nan 8.380 nan 0.000 0.547 82 G N -1.856 106.971 108.800 0.044 0.000 2.199 82 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.254 82 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.254 82 G C 0.993 175.939 174.900 0.077 0.000 0.982 82 G CA 1.153 46.287 45.100 0.056 0.000 0.632 82 G HN 1.198 nan 8.290 nan 0.000 0.529 83 A N -0.756 122.103 122.820 0.065 0.000 2.119 83 A HA 0.594 4.914 4.320 -0.000 0.000 0.216 83 A C 1.024 178.655 177.584 0.078 0.000 1.152 83 A CA 1.727 53.806 52.037 0.069 0.000 0.708 83 A CB 0.253 19.284 19.000 0.052 0.000 0.805 83 A HN 1.134 nan 8.150 nan 0.000 0.460 84 V N 0.389 120.346 119.914 0.071 0.000 2.531 84 V HA 0.511 4.630 4.120 -0.000 0.000 0.301 84 V C -0.744 175.400 176.094 0.084 0.000 1.034 84 V CA -0.824 61.488 62.300 0.019 0.000 0.865 84 V CB 1.079 32.883 31.823 -0.032 0.000 0.995 84 V HN 0.460 nan 8.190 nan 0.000 0.424 85 Y N 1.594 121.894 120.300 0.001 0.000 2.633 85 Y HA 0.809 5.359 4.550 -0.000 0.000 0.339 85 Y C -0.447 175.467 175.900 0.022 0.000 1.045 85 Y CA -1.332 56.773 58.100 0.009 0.000 1.098 85 Y CB 1.716 40.177 38.460 0.003 0.000 1.296 85 Y HN 0.569 nan 8.280 nan 0.000 0.494 86 Q N 2.595 122.508 119.800 0.189 0.000 2.331 86 Q HA 0.471 4.811 4.340 -0.000 0.000 0.267 86 Q C -1.076 175.049 176.000 0.207 0.000 1.006 86 Q CA -0.893 54.977 55.803 0.111 0.000 0.818 86 Q CB 1.333 30.119 28.738 0.079 0.000 1.276 86 Q HN 0.879 nan 8.270 nan 0.000 0.450 87 R N 2.330 122.935 120.500 0.174 0.000 2.543 87 R HA 0.144 4.484 4.340 -0.000 0.000 0.268 87 R C 0.513 176.874 176.300 0.102 0.000 1.067 87 R CA -0.414 55.796 56.100 0.184 0.000 1.142 87 R CB 0.630 31.047 30.300 0.195 0.000 1.110 87 R HN 0.736 nan 8.270 nan 0.000 0.549 88 E N 1.012 121.258 120.200 0.077 0.000 2.265 88 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 88 E C 0.500 177.098 176.600 -0.003 0.000 0.996 88 E CA 1.348 57.769 56.400 0.034 0.000 0.832 88 E CB 0.021 29.735 29.700 0.023 0.000 0.756 88 E HN 0.576 nan 8.360 nan 0.000 0.491 89 D N -0.950 119.451 120.400 0.002 0.000 2.328 89 D HA 0.045 4.685 4.640 -0.000 0.000 0.226 89 D C 1.241 177.501 176.300 -0.066 0.000 1.066 89 D CA 0.656 54.605 54.000 -0.085 0.000 0.861 89 D CB 0.317 41.062 40.800 -0.092 0.000 0.912 89 D HN 0.179 nan 8.370 nan 0.000 0.521 90 G N 0.179 108.971 108.800 -0.013 0.000 2.195 90 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.246 90 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.246 90 G C 0.168 175.086 174.900 0.029 0.000 0.984 90 G CA -0.005 45.081 45.100 -0.024 0.000 0.633 90 G HN 0.424 nan 8.290 nan 0.000 0.525 91 I N 1.925 122.533 120.570 0.064 0.000 2.452 91 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 91 I C 0.698 176.886 176.117 0.119 0.000 1.079 91 I CA -0.459 60.868 61.300 0.045 0.000 1.387 91 I CB 1.244 39.259 38.000 0.025 0.000 1.404 91 I HN -0.107 nan 8.210 nan 0.000 0.522 92 V N 8.277 128.383 119.914 0.321 0.000 2.432 92 V HA 0.396 4.515 4.120 -0.000 0.000 0.275 92 V C 0.202 176.246 176.094 -0.083 0.000 1.043 92 V CA -0.314 62.013 62.300 0.045 0.000 0.925 92 V CB 1.198 33.005 31.823 -0.027 0.000 0.985 92 V HN 0.488 nan 8.190 nan 0.000 0.466 93 L N 5.354 126.350 121.223 -0.379 0.000 2.388 93 L HA 0.622 4.962 4.340 -0.000 0.000 0.264 93 L C -0.654 175.937 176.870 -0.465 0.000 0.998 93 L CA -0.684 53.899 54.840 -0.428 0.000 0.817 93 L CB 2.620 44.386 42.059 -0.488 0.000 1.338 93 L HN 0.439 nan 8.230 nan 0.000 0.414 94 I N 1.405 121.824 120.570 -0.251 0.000 2.365 94 I HA 0.122 4.292 4.170 -0.000 0.000 0.291 94 I C 0.006 176.100 176.117 -0.038 0.000 1.004 94 I CA -0.286 60.932 61.300 -0.137 0.000 1.311 94 I CB 1.291 39.217 38.000 -0.124 0.000 1.401 94 I HN 0.542 nan 8.210 nan 0.000 0.491 95 D N 9.042 129.484 120.400 0.069 0.000 2.338 95 D HA 0.100 4.740 4.640 -0.000 0.000 0.255 95 D C -1.720 174.612 176.300 0.053 0.000 1.237 95 D CA -1.727 52.353 54.000 0.132 0.000 0.883 95 D CB 1.600 42.493 40.800 0.155 0.000 1.087 95 D HN 0.220 nan 8.370 nan 0.000 0.485 96 P HA -0.149 nan 4.420 nan 0.000 0.218 96 P C 0.783 178.090 177.300 0.012 0.000 1.146 96 P CA 1.067 64.177 63.100 0.018 0.000 0.820 96 P CB 0.487 32.209 31.700 0.037 0.000 0.778 97 E N -0.702 119.511 120.200 0.022 0.000 2.110 97 E HA 0.039 4.389 4.350 -0.000 0.000 0.193 97 E C 1.792 178.408 176.600 0.025 0.000 0.950 97 E CA 0.705 57.115 56.400 0.017 0.000 0.840 97 E CB -0.527 29.182 29.700 0.015 0.000 0.809 97 E HN 0.265 nan 8.360 nan 0.000 0.465 98 K N 1.187 121.607 120.400 0.033 0.000 2.211 98 K HA -0.044 4.275 4.320 -0.000 0.000 0.204 98 K C 1.945 178.573 176.600 0.047 0.000 1.047 98 K CA 1.082 57.392 56.287 0.039 0.000 0.935 98 K CB -0.053 32.473 32.500 0.044 0.000 0.728 98 K HN 0.018 nan 8.250 nan 0.000 0.452 99 A N 1.565 124.412 122.820 0.045 0.000 2.067 99 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 99 A C 0.426 178.057 177.584 0.077 0.000 1.156 99 A CA 0.378 52.449 52.037 0.056 0.000 0.683 99 A CB -0.066 18.953 19.000 0.033 0.000 0.808 99 A HN 0.135 nan 8.150 nan 0.000 0.455 100 K N -0.476 119.953 120.400 0.048 0.000 2.524 100 K HA 0.251 4.570 4.320 -0.000 0.000 0.279 100 K C 1.097 177.780 176.600 0.139 0.000 0.993 100 K CA 0.752 57.072 56.287 0.056 0.000 1.030 100 K CB -0.046 32.470 32.500 0.027 0.000 0.891 100 K HN 0.642 nan 8.250 nan 0.000 0.488 101 G N 2.608 111.563 108.800 0.259 0.000 2.159 101 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.256 101 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.256 101 G C -0.348 174.716 174.900 0.274 0.000 0.977 101 G CA 0.144 45.422 45.100 0.296 0.000 0.652 101 G HN 0.564 nan 8.290 nan 0.000 0.531 102 K N 0.191 120.803 120.400 0.355 0.000 2.540 102 K HA 0.385 4.705 4.320 -0.000 0.000 0.218 102 K C 1.009 177.755 176.600 0.244 0.000 1.017 102 K CA -0.606 55.806 56.287 0.209 0.000 1.029 102 K CB 1.084 33.671 32.500 0.145 0.000 1.348 102 K HN 0.160 nan 8.250 nan 0.000 0.508 103 K N 1.078 121.402 120.400 -0.127 0.000 2.296 103 K HA -0.116 4.204 4.320 -0.000 0.000 0.200 103 K C 0.781 177.305 176.600 -0.128 0.000 1.048 103 K CA 1.060 57.117 56.287 -0.383 0.000 0.966 103 K CB 0.266 32.235 32.500 -0.884 0.000 0.754 103 K HN 0.354 nan 8.250 nan 0.000 0.466 104 E N 1.372 121.521 120.200 -0.085 0.000 2.265 104 E HA -0.145 4.205 4.350 -0.000 0.000 0.196 104 E C 1.634 178.225 176.600 -0.016 0.000 0.996 104 E CA 0.631 56.998 56.400 -0.054 0.000 0.832 104 E CB -0.364 29.312 29.700 -0.041 0.000 0.756 104 E HN 0.204 nan 8.360 nan 0.000 0.491 105 L N 0.270 121.508 121.223 0.025 0.000 2.079 105 L HA -0.201 4.138 4.340 -0.000 0.000 0.210 105 L C 2.148 179.023 176.870 0.009 0.000 1.081 105 L CA 1.075 55.934 54.840 0.031 0.000 0.752 105 L CB -0.324 41.776 42.059 0.069 0.000 0.896 105 L HN 0.246 nan 8.230 nan 0.000 0.433 106 L N -0.671 120.561 121.223 0.015 0.000 2.042 106 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 106 L C 1.935 178.775 176.870 -0.049 0.000 1.076 106 L CA 1.278 56.104 54.840 -0.024 0.000 0.749 106 L CB -0.712 41.331 42.059 -0.025 0.000 0.893 106 L HN 0.337 nan 8.230 nan 0.000 0.432 107 D N -0.556 119.816 120.400 -0.047 0.000 2.378 107 D HA -0.110 4.529 4.640 -0.000 0.000 0.222 107 D C 1.981 178.256 176.300 -0.041 0.000 0.980 107 D CA 1.566 55.535 54.000 -0.051 0.000 0.907 107 D CB 0.009 40.778 40.800 -0.052 0.000 0.899 107 D HN 0.458 nan 8.370 nan 0.000 0.527 108 T N -2.427 112.109 114.554 -0.030 0.000 3.148 108 T HA 0.015 4.365 4.350 -0.000 0.000 0.253 108 T C 0.922 175.611 174.700 -0.019 0.000 1.134 108 T CA -0.317 61.770 62.100 -0.022 0.000 1.051 108 T CB -0.394 68.467 68.868 -0.012 0.000 0.959 108 T HN -0.033 nan 8.240 nan 0.000 0.525 109 C N 2.979 122.263 119.300 -0.026 0.000 2.265 109 C HA 0.533 4.993 4.460 -0.000 0.000 0.332 109 C C -1.106 173.863 174.990 -0.034 0.000 1.248 109 C CA -1.573 57.443 59.018 -0.004 0.000 1.727 109 C CB 1.042 28.779 27.740 -0.005 0.000 2.348 109 C HN 0.382 nan 8.230 nan 0.000 0.519 110 P HA 0.020 nan 4.420 nan 0.000 0.229 110 P C 0.196 177.293 177.300 -0.339 0.000 1.160 110 P CA 1.107 64.064 63.100 -0.238 0.000 0.777 110 P CB 0.067 31.552 31.700 -0.359 0.000 0.814 111 Y N -1.444 118.835 120.300 -0.034 0.000 2.478 111 Y HA 0.346 4.896 4.550 -0.000 0.000 0.261 111 Y C 1.740 177.614 175.900 -0.044 0.000 1.127 111 Y CA 0.278 58.362 58.100 -0.026 0.000 1.288 111 Y CB -0.610 37.841 38.460 -0.014 0.000 1.084 111 Y HN -0.107 nan 8.280 nan 0.000 0.530 112 G N 1.170 109.993 108.800 0.039 0.000 2.323 112 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.292 112 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.292 112 G C 0.809 175.648 174.900 -0.101 0.000 1.040 112 G CA 0.692 45.753 45.100 -0.065 0.000 0.942 112 G HN 0.557 nan 8.290 nan 0.000 0.506 113 V N -2.616 117.281 119.914 -0.029 0.000 3.608 113 V HA 0.501 4.621 4.120 -0.000 0.000 0.269 113 V C 1.466 177.555 176.094 -0.007 0.000 1.245 113 V CA 1.295 63.614 62.300 0.032 0.000 1.138 113 V CB -0.440 31.409 31.823 0.043 0.000 0.841 113 V HN 0.689 nan 8.190 nan 0.000 0.451 114 M N 0.118 119.618 119.600 -0.168 0.000 2.409 114 M HA 0.680 5.159 4.480 -0.000 0.000 0.329 114 M C -1.232 174.867 176.300 -0.336 0.000 1.180 114 M CA -0.543 54.671 55.300 -0.143 0.000 1.053 114 M CB 1.116 33.643 32.600 -0.121 0.000 1.586 114 M HN 0.030 nan 8.290 nan 0.000 0.461 115 Y N 0.180 120.378 120.300 -0.171 0.000 2.499 115 Y HA 0.399 4.949 4.550 0.000 0.000 0.347 115 Y C -1.034 174.812 175.900 -0.090 0.000 0.987 115 Y CA -0.938 57.003 58.100 -0.264 0.000 1.044 115 Y CB 1.574 39.525 38.460 -0.847 0.000 1.245 115 Y HN 0.728 nan 8.280 nan 0.000 0.461 116 W N 5.446 126.762 121.300 0.025 0.000 2.358 116 W HA 0.192 4.852 4.660 0.000 0.000 0.307 116 W C -0.579 176.163 176.519 0.371 0.000 1.203 116 W CA -0.379 57.057 57.345 0.153 0.000 1.279 116 W CB 0.893 30.411 29.460 0.097 0.000 1.264 116 W HN 0.564 nan 8.180 nan 0.000 0.474 117 N N 4.878 123.443 118.700 -0.225 0.000 2.401 117 N HA -0.061 4.679 4.740 -0.000 0.000 0.255 117 N C 0.971 176.199 175.510 -0.470 0.000 1.110 117 N CA 0.404 53.376 53.050 -0.130 0.000 0.949 117 N CB 1.035 39.460 38.487 -0.104 0.000 1.110 117 N HN 0.475 nan 8.380 nan 0.000 0.490 118 E N 2.850 122.992 120.200 -0.097 0.000 2.031 118 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 118 E C 1.152 177.750 176.600 -0.002 0.000 0.994 118 E CA 1.127 57.567 56.400 0.067 0.000 0.800 118 E CB 0.057 29.856 29.700 0.166 0.000 0.752 118 E HN 0.805 nan 8.360 nan 0.000 0.447 119 E N 0.543 120.719 120.200 -0.040 0.000 2.077 119 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 119 E C 1.426 177.986 176.600 -0.066 0.000 0.989 119 E CA 1.040 57.417 56.400 -0.038 0.000 0.800 119 E CB 0.168 29.840 29.700 -0.047 0.000 0.746 119 E HN 0.058 nan 8.360 nan 0.000 0.452 120 E N 0.599 120.723 120.200 -0.128 0.000 2.478 120 E HA -0.020 4.330 4.350 -0.000 0.000 0.194 120 E C 0.009 176.480 176.600 -0.215 0.000 1.045 120 E CA 0.047 56.361 56.400 -0.142 0.000 0.868 120 E CB -0.042 29.576 29.700 -0.136 0.000 0.885 120 E HN 0.285 nan 8.360 nan 0.000 0.505 121 N N 0.517 119.026 118.700 -0.318 0.000 2.705 121 N HA -0.180 4.560 4.740 -0.000 0.000 0.255 121 N C -0.827 174.249 175.510 -0.723 0.000 1.008 121 N CA 0.733 53.575 53.050 -0.347 0.000 0.742 121 N CB -1.147 37.390 38.487 0.083 0.000 0.906 121 N HN 0.081 nan 8.380 nan 0.000 0.541 122 V N -0.953 118.224 119.914 -1.228 0.000 3.147 122 V HA 0.728 4.848 4.120 -0.000 0.000 0.299 122 V C -0.886 174.816 176.094 -0.653 0.000 1.302 122 V CA -0.425 61.426 62.300 -0.749 0.000 1.015 122 V CB 2.124 33.778 31.823 -0.282 0.000 1.086 122 V HN 0.353 nan 8.190 nan 0.000 0.437 123 A N 4.655 127.374 122.820 -0.169 0.000 2.388 123 A HA 0.776 5.096 4.320 -0.000 0.000 0.257 123 A C -0.264 177.275 177.584 -0.076 0.000 1.095 123 A CA -0.110 51.939 52.037 0.021 0.000 0.791 123 A CB 0.490 19.571 19.000 0.135 0.000 1.029 123 A HN 0.863 nan 8.150 nan 0.000 0.489 124 Q N 0.250 120.006 119.800 -0.074 0.000 2.484 124 Q HA 0.668 5.008 4.340 -0.000 0.000 0.285 124 Q C -1.048 174.653 176.000 -0.498 0.000 1.097 124 Q CA -0.988 54.674 55.803 -0.235 0.000 0.802 124 Q CB 2.644 31.392 28.738 0.017 0.000 1.444 124 Q HN 0.871 nan 8.270 nan 0.000 0.429 125 K N -1.903 117.843 120.400 -1.090 0.000 2.889 125 K HA 0.294 4.614 4.320 -0.000 0.000 0.290 125 K C -1.356 174.533 176.600 -1.185 0.000 1.035 125 K CA -0.769 54.834 56.287 -1.140 0.000 0.776 125 K CB -0.202 32.034 32.500 -0.439 0.000 1.457 125 K HN 0.598 nan 8.250 nan 0.000 0.363 126 C N 1.792 120.792 119.300 -0.501 0.000 2.538 126 C HA 0.248 4.708 4.460 -0.000 0.000 0.408 126 C C 1.442 176.370 174.990 -0.102 0.000 1.421 126 C CA 1.205 60.137 59.018 -0.142 0.000 1.642 126 C CB -0.929 26.829 27.740 0.031 0.000 2.553 126 C HN 0.753 nan 8.230 nan 0.000 0.604 127 T N 2.077 116.646 114.554 0.024 0.000 3.043 127 T HA 0.147 4.497 4.350 -0.000 0.000 0.272 127 T C 0.810 175.563 174.700 0.089 0.000 0.990 127 T CA 0.248 62.402 62.100 0.090 0.000 0.897 127 T CB -0.272 68.628 68.868 0.053 0.000 1.111 127 T HN 0.966 nan 8.240 nan 0.000 0.529 128 M N 1.607 121.250 119.600 0.073 0.000 2.302 128 M HA -0.230 4.250 4.480 -0.000 0.000 0.200 128 M C -0.015 176.167 176.300 -0.197 0.000 0.366 128 M CA 0.299 55.531 55.300 -0.113 0.000 0.440 128 M CB -2.140 30.259 32.600 -0.334 0.000 1.475 128 M HN 0.667 nan 8.290 nan 0.000 0.905 129 C N -0.453 118.801 119.300 -0.077 0.000 2.955 129 C HA -0.162 4.298 4.460 -0.000 0.000 0.234 129 C C 2.034 176.767 174.990 -0.428 0.000 1.398 129 C CA 0.495 59.391 59.018 -0.203 0.000 2.269 129 C CB -3.023 24.425 27.740 -0.486 0.000 1.470 129 C HN 0.904 nan 8.230 nan 0.000 0.438 130 A N 1.492 124.191 122.820 -0.202 0.000 1.940 130 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 130 A C 2.127 179.449 177.584 -0.436 0.000 1.176 130 A CA 1.932 53.866 52.037 -0.172 0.000 0.631 130 A CB -0.603 18.495 19.000 0.163 0.000 0.814 130 A HN 1.029 nan 8.150 nan 0.000 0.446 131 H N -0.504 117.927 119.070 -1.064 0.000 2.421 131 H HA -0.024 4.532 4.556 -0.000 0.000 0.298 131 H C 1.768 176.640 175.328 -0.761 0.000 1.087 131 H CA 1.557 56.798 56.048 -1.344 0.000 1.330 131 H CB -0.771 28.050 29.762 -1.570 0.000 1.388 131 H HN 0.463 nan 8.280 nan 0.000 0.526 132 L N 0.206 120.600 121.223 -1.381 0.000 2.127 132 L HA -0.001 4.339 4.340 -0.000 0.000 0.203 132 L C 2.854 179.439 176.870 -0.475 0.000 1.080 132 L CA 0.376 54.567 54.840 -1.082 0.000 0.768 132 L CB -0.192 40.935 42.059 -1.554 0.000 0.924 132 L HN 0.145 nan 8.230 nan 0.000 0.444 133 L N -0.393 120.594 121.223 -0.393 0.000 2.201 133 L HA -0.179 4.161 4.340 -0.000 0.000 0.212 133 L C 1.348 178.212 176.870 -0.010 0.000 1.105 133 L CA 0.794 55.553 54.840 -0.136 0.000 0.775 133 L CB -0.443 41.475 42.059 -0.235 0.000 0.913 133 L HN 0.266 nan 8.230 nan 0.000 0.440 134 D N -0.603 119.763 120.400 -0.057 0.000 2.336 134 D HA -0.006 4.634 4.640 -0.000 0.000 0.229 134 D C 0.179 176.498 176.300 0.032 0.000 1.061 134 D CA 0.612 54.641 54.000 0.049 0.000 0.875 134 D CB 0.102 40.983 40.800 0.134 0.000 0.904 134 D HN 0.158 nan 8.370 nan 0.000 0.525 135 D N 0.641 121.034 120.400 -0.011 0.000 2.549 135 D HA 0.053 4.693 4.640 -0.000 0.000 0.251 135 D C 1.025 177.360 176.300 0.058 0.000 1.153 135 D CA -0.339 53.671 54.000 0.016 0.000 0.861 135 D CB 1.465 42.247 40.800 -0.031 0.000 1.207 135 D HN -0.273 nan 8.370 nan 0.000 0.543 136 E N 1.468 121.700 120.200 0.054 0.000 2.171 136 E HA -0.125 4.225 4.350 -0.000 0.000 0.197 136 E C 1.476 178.099 176.600 0.039 0.000 0.997 136 E CA 0.832 57.258 56.400 0.044 0.000 0.810 136 E CB 0.208 29.928 29.700 0.033 0.000 0.738 136 E HN 0.405 nan 8.360 nan 0.000 0.467 137 S N 0.161 115.894 115.700 0.054 0.000 2.400 137 S HA -0.157 4.313 4.470 -0.000 0.000 0.232 137 S C 0.655 175.307 174.600 0.086 0.000 1.025 137 S CA 0.360 58.594 58.200 0.057 0.000 0.993 137 S CB -0.290 62.951 63.200 0.068 0.000 0.808 137 S HN 0.459 nan 8.310 nan 0.000 0.478 138 W N 2.939 124.166 121.300 -0.122 0.000 2.429 138 W HA 0.344 5.004 4.660 -0.000 0.000 0.431 138 W C 1.144 177.570 176.519 -0.156 0.000 1.038 138 W CA -0.561 56.679 57.345 -0.175 0.000 1.635 138 W CB -0.178 29.131 29.460 -0.252 0.000 1.721 138 W HN 0.263 nan 8.180 nan 0.000 0.366 139 A N 6.385 128.921 122.820 -0.473 0.000 1.927 139 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 139 A C -0.348 176.861 177.584 -0.625 0.000 1.185 139 A CA 1.645 53.409 52.037 -0.455 0.000 0.639 139 A CB -1.718 17.069 19.000 -0.354 0.000 0.820 139 A HN 0.483 nan 8.150 nan 0.000 0.451 140 P HA -0.115 nan 4.420 nan 0.000 0.219 140 P C -0.035 176.960 177.300 -0.508 0.000 1.146 140 P CA 1.133 63.687 63.100 -0.908 0.000 0.808 140 P CB -0.152 30.646 31.700 -1.504 0.000 0.779 141 K N -1.044 119.056 120.400 -0.501 0.000 3.077 141 K HA -0.191 4.128 4.320 -0.000 0.000 0.264 141 K C 0.215 176.867 176.600 0.087 0.000 1.008 141 K CA 0.636 56.912 56.287 -0.017 0.000 0.740 141 K CB -1.987 30.526 32.500 0.022 0.000 1.273 141 K HN 0.414 nan 8.250 nan 0.000 0.477 142 M N -3.973 115.666 119.600 0.066 0.000 2.603 142 M HA 0.538 5.018 4.480 -0.000 0.000 0.275 142 M C -3.113 173.034 176.300 -0.254 0.000 1.226 142 M CA -2.415 52.739 55.300 -0.243 0.000 0.870 142 M CB 2.250 34.780 32.600 -0.117 0.000 1.716 142 M HN -0.340 nan 8.290 nan 0.000 0.482 143 P HA 0.236 nan 4.420 nan 0.000 0.271 143 P C 0.037 177.181 177.300 -0.260 0.000 1.244 143 P CA -0.388 62.414 63.100 -0.496 0.000 0.793 143 P CB 0.499 31.847 31.700 -0.587 0.000 0.984 144 R N 0.371 120.732 120.500 -0.232 0.000 2.092 144 R HA -0.084 4.256 4.340 -0.000 0.000 0.231 144 R C 1.980 178.205 176.300 -0.125 0.000 1.119 144 R CA 1.355 57.388 56.100 -0.111 0.000 0.970 144 R CB -1.918 28.293 30.300 -0.149 0.000 0.864 144 R HN 0.574 nan 8.270 nan 0.000 0.440 145 C N 0.628 119.785 119.300 -0.239 0.000 2.396 145 C HA -0.088 4.372 4.460 -0.000 0.000 0.281 145 C C 2.841 177.500 174.990 -0.553 0.000 1.208 145 C CA 0.762 59.559 59.018 -0.369 0.000 1.754 145 C CB -1.508 25.863 27.740 -0.614 0.000 2.044 145 C HN 0.508 nan 8.230 nan 0.000 0.449 146 A N -0.256 122.028 122.820 -0.893 0.000 1.958 146 A HA -0.299 4.021 4.320 -0.000 0.000 0.221 146 A C 2.185 179.682 177.584 -0.144 0.000 1.178 146 A CA 2.262 53.941 52.037 -0.596 0.000 0.642 146 A CB -1.268 17.520 19.000 -0.354 0.000 0.816 146 A HN 0.884 nan 8.150 nan 0.000 0.453 147 H N -1.269 117.688 119.070 -0.188 0.000 2.470 147 H HA -0.006 4.550 4.556 -0.000 0.000 0.289 147 H C 1.385 176.672 175.328 -0.069 0.000 1.033 147 H CA 1.181 57.182 56.048 -0.078 0.000 1.331 147 H CB 0.164 29.946 29.762 0.033 0.000 1.414 147 H HN 0.445 nan 8.280 nan 0.000 0.545 148 N N 0.033 118.653 118.700 -0.134 0.000 2.424 148 N HA -0.032 4.708 4.740 -0.000 0.000 0.178 148 N C 0.237 175.671 175.510 -0.126 0.000 1.060 148 N CA 0.028 52.988 53.050 -0.149 0.000 0.901 148 N CB -0.166 38.278 38.487 -0.073 0.000 0.979 148 N HN 0.139 nan 8.380 nan 0.000 0.451 149 C N 0.098 119.352 119.300 -0.076 0.000 2.611 149 C HA 0.261 4.721 4.460 -0.000 0.000 0.416 149 C C 1.813 176.685 174.990 -0.197 0.000 1.366 149 C CA 0.132 59.129 59.018 -0.034 0.000 1.761 149 C CB -0.235 27.567 27.740 0.103 0.000 2.619 149 C HN 0.549 nan 8.230 nan 0.000 0.606 150 G N 1.882 110.565 108.800 -0.195 0.000 3.441 150 G HA2 0.142 4.102 3.960 -0.000 0.000 0.263 150 G HA3 0.142 4.102 3.960 -0.000 0.000 0.263 150 G C 0.894 175.600 174.900 -0.323 0.000 1.014 150 G CA 0.084 45.009 45.100 -0.291 0.000 0.833 150 G HN 0.688 nan 8.290 nan 0.000 0.514 151 S N 0.383 115.947 115.700 -0.227 0.000 2.578 151 S HA 0.240 4.710 4.470 -0.000 0.000 0.231 151 S C 0.440 175.164 174.600 0.206 0.000 0.994 151 S CA -0.637 57.578 58.200 0.026 0.000 0.956 151 S CB -0.075 63.167 63.200 0.071 0.000 0.870 151 S HN 0.394 nan 8.310 nan 0.000 0.494 152 F N -0.143 119.849 119.950 0.071 0.000 3.091 152 F HA -0.229 4.298 4.527 -0.000 0.000 0.288 152 F C 1.093 176.927 175.800 0.056 0.000 0.907 152 F CA -0.127 57.918 58.000 0.075 0.000 1.028 152 F CB -2.448 36.585 39.000 0.054 0.000 1.022 152 F HN 0.080 nan 8.300 nan 0.000 0.665 153 V N -2.013 117.967 119.914 0.111 0.000 2.488 153 V HA -0.133 3.987 4.120 -0.000 0.000 0.246 153 V C 1.084 177.103 176.094 -0.124 0.000 1.046 153 V CA 1.325 63.590 62.300 -0.058 0.000 1.053 153 V CB -0.272 31.392 31.823 -0.266 0.000 0.679 153 V HN 0.323 nan 8.190 nan 0.000 0.458 154 Y N 0.154 120.512 120.300 0.097 0.000 2.320 154 Y HA 0.539 5.088 4.550 -0.000 0.000 0.324 154 Y C 0.399 176.382 175.900 0.138 0.000 1.190 154 Y CA -0.600 57.566 58.100 0.109 0.000 1.215 154 Y CB 0.837 39.355 38.460 0.097 0.000 1.221 154 Y HN 0.073 nan 8.280 nan 0.000 0.486 155 E N 3.009 123.406 120.200 0.328 0.000 2.460 155 E HA 0.246 4.596 4.350 -0.000 0.000 0.249 155 E C -1.985 174.799 176.600 0.307 0.000 0.962 155 E CA -0.493 56.060 56.400 0.255 0.000 0.787 155 E CB 0.613 30.409 29.700 0.160 0.000 1.341 155 E HN 0.503 nan 8.360 nan 0.000 0.407 156 F N 5.680 125.723 119.950 0.155 0.000 2.408 156 F HA 0.563 5.090 4.527 -0.000 0.000 0.344 156 F C -1.310 174.581 175.800 0.152 0.000 1.112 156 F CA -0.566 57.520 58.000 0.142 0.000 1.096 156 F CB 0.585 39.638 39.000 0.089 0.000 1.129 156 F HN 0.371 nan 8.300 nan 0.000 0.486 157 L N 2.785 123.764 121.223 -0.406 0.000 2.540 157 L HA 0.588 4.928 4.340 -0.000 0.000 0.256 157 L C -1.560 175.188 176.870 -0.204 0.000 1.001 157 L CA -1.300 53.425 54.840 -0.192 0.000 0.843 157 L CB 1.777 43.821 42.059 -0.026 0.000 1.436 157 L HN 0.512 nan 8.230 nan 0.000 0.410 158 K N 0.283 120.636 120.400 -0.078 0.000 2.502 158 K HA 0.800 5.120 4.320 -0.000 0.000 0.254 158 K C -1.153 175.417 176.600 -0.049 0.000 0.947 158 K CA -0.095 56.112 56.287 -0.133 0.000 0.834 158 K CB 1.652 34.009 32.500 -0.239 0.000 1.112 158 K HN 0.976 nan 8.250 nan 0.000 0.427 159 T N 0.580 115.155 114.554 0.034 0.000 2.648 159 T HA 0.316 4.666 4.350 -0.000 0.000 0.304 159 T C -0.926 173.827 174.700 0.087 0.000 1.312 159 T CA -0.428 61.691 62.100 0.031 0.000 1.023 159 T CB 0.951 69.820 68.868 0.001 0.000 1.612 159 T HN 0.656 nan 8.240 nan 0.000 0.487 160 T N 0.646 115.220 114.554 0.034 0.000 2.828 160 T HA 0.439 4.788 4.350 -0.000 0.000 0.290 160 T C -1.975 172.752 174.700 0.046 0.000 1.019 160 T CA -1.095 61.031 62.100 0.043 0.000 1.031 160 T CB 0.706 69.576 68.868 0.004 0.000 1.001 160 T HN 0.312 nan 8.240 nan 0.000 0.531 161 P HA 0.002 nan 4.420 nan 0.000 0.219 161 P C 1.166 178.435 177.300 -0.051 0.000 1.150 161 P CA 0.763 63.897 63.100 0.056 0.000 0.814 161 P CB 0.079 31.844 31.700 0.109 0.000 0.787 162 E N -0.213 119.967 120.200 -0.034 0.000 2.072 162 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 162 E C 2.104 178.652 176.600 -0.086 0.000 0.985 162 E CA 1.478 57.849 56.400 -0.048 0.000 0.801 162 E CB -1.233 28.451 29.700 -0.027 0.000 0.750 162 E HN 0.137 nan 8.360 nan 0.000 0.452 163 A N 0.511 123.273 122.820 -0.098 0.000 1.873 163 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 163 A C 2.184 179.645 177.584 -0.204 0.000 1.186 163 A CA 1.798 53.762 52.037 -0.121 0.000 0.616 163 A CB -0.512 18.429 19.000 -0.098 0.000 0.823 163 A HN 0.251 nan 8.150 nan 0.000 0.442 164 M N 0.326 119.729 119.600 -0.328 0.000 2.108 164 M HA -0.066 4.414 4.480 -0.000 0.000 0.261 164 M C 2.155 178.214 176.300 -0.402 0.000 1.066 164 M CA 1.734 56.714 55.300 -0.533 0.000 1.107 164 M CB -0.658 31.296 32.600 -1.076 0.000 1.356 164 M HN 0.391 nan 8.290 nan 0.000 0.406 165 A N -0.348 122.314 122.820 -0.262 0.000 1.908 165 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 165 A C 2.266 179.764 177.584 -0.144 0.000 1.181 165 A CA 2.160 54.097 52.037 -0.166 0.000 0.627 165 A CB -0.852 18.098 19.000 -0.084 0.000 0.818 165 A HN 0.613 nan 8.150 nan 0.000 0.445 166 K N -0.156 120.165 120.400 -0.131 0.000 2.026 166 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 166 K C 2.205 178.736 176.600 -0.115 0.000 1.048 166 K CA 1.769 57.996 56.287 -0.099 0.000 0.929 166 K CB -0.208 32.242 32.500 -0.082 0.000 0.713 166 K HN 0.442 nan 8.250 nan 0.000 0.439 167 K N 0.488 120.792 120.400 -0.160 0.000 2.026 167 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 167 K C 1.919 178.414 176.600 -0.175 0.000 1.048 167 K CA 1.527 57.716 56.287 -0.162 0.000 0.929 167 K CB -0.054 32.322 32.500 -0.207 0.000 0.713 167 K HN 0.017 nan 8.250 nan 0.000 0.439 168 V N 1.684 121.444 119.914 -0.257 0.000 2.324 168 V HA -0.280 3.840 4.120 -0.000 0.000 0.250 168 V C 2.390 178.427 176.094 -0.095 0.000 1.060 168 V CA 2.364 64.523 62.300 -0.235 0.000 1.042 168 V CB -0.536 31.115 31.823 -0.286 0.000 0.650 168 V HN 0.512 nan 8.190 nan 0.000 0.450 169 E N 0.049 120.202 120.200 -0.078 0.000 2.046 169 E HA -0.217 4.133 4.350 -0.000 0.000 0.190 169 E C 2.176 178.760 176.600 -0.027 0.000 0.982 169 E CA 1.240 57.618 56.400 -0.036 0.000 0.800 169 E CB -0.100 29.581 29.700 -0.032 0.000 0.756 169 E HN 0.720 nan 8.360 nan 0.000 0.449 170 E N 0.208 120.384 120.200 -0.039 0.000 2.153 170 E HA -0.190 4.159 4.350 -0.000 0.000 0.194 170 E C 1.519 178.110 176.600 -0.014 0.000 0.988 170 E CA 1.230 57.614 56.400 -0.026 0.000 0.811 170 E CB 0.037 29.717 29.700 -0.034 0.000 0.746 170 E HN 0.378 nan 8.360 nan 0.000 0.466 171 E N -0.848 119.342 120.200 -0.018 0.000 2.498 171 E HA 0.132 4.482 4.350 -0.000 0.000 0.203 171 E C 0.562 177.182 176.600 0.033 0.000 1.013 171 E CA 0.195 56.599 56.400 0.007 0.000 0.927 171 E CB 1.136 30.836 29.700 -0.000 0.000 1.012 171 E HN 0.272 nan 8.360 nan 0.000 0.482 172 G N 2.337 111.153 108.800 0.027 0.000 2.273 172 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.280 172 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.280 172 G C 0.128 175.086 174.900 0.097 0.000 1.047 172 G CA 0.023 45.158 45.100 0.058 0.000 0.869 172 G HN 0.158 nan 8.290 nan 0.000 0.502 173 L N -0.577 120.693 121.223 0.078 0.000 2.456 173 L HA 0.475 4.815 4.340 -0.000 0.000 0.272 173 L C 0.871 177.889 176.870 0.247 0.000 1.189 173 L CA 0.217 55.146 54.840 0.148 0.000 0.846 173 L CB 0.496 42.584 42.059 0.047 0.000 1.111 173 L HN 0.371 nan 8.230 nan 0.000 0.475 174 E N 1.107 121.497 120.200 0.316 0.000 2.393 174 E HA 0.699 5.049 4.350 -0.000 0.000 0.265 174 E C -1.203 175.592 176.600 0.325 0.000 0.941 174 E CA -0.830 55.749 56.400 0.300 0.000 0.801 174 E CB 2.652 32.494 29.700 0.237 0.000 1.313 174 E HN 0.392 nan 8.360 nan 0.000 0.435 175 V N -2.112 117.941 119.914 0.231 0.000 3.141 175 V HA 0.593 4.713 4.120 -0.000 0.000 0.312 175 V C -0.430 175.785 176.094 0.202 0.000 1.157 175 V CA -1.052 61.359 62.300 0.185 0.000 1.041 175 V CB 1.286 33.117 31.823 0.013 0.000 1.071 175 V HN 0.589 nan 8.190 nan 0.000 0.441 176 I N 1.478 122.180 120.570 0.220 0.000 2.474 176 I HA 0.320 4.490 4.170 -0.000 0.000 0.287 176 I C 0.718 177.023 176.117 0.313 0.000 1.048 176 I CA -0.411 61.028 61.300 0.232 0.000 1.383 176 I CB 0.897 39.057 38.000 0.267 0.000 1.412 176 I HN 0.833 nan 8.210 nan 0.000 0.531 177 K N 3.850 124.366 120.400 0.193 0.000 3.490 177 K HA -0.187 4.133 4.320 -0.000 0.000 0.273 177 K C -2.059 174.616 176.600 0.126 0.000 0.916 177 K CA -0.227 56.124 56.287 0.107 0.000 0.718 177 K CB -1.050 31.427 32.500 -0.038 0.000 1.477 177 K HN 0.488 nan 8.250 nan 0.000 0.452 178 P HA -0.264 nan 4.420 nan 0.000 0.216 178 P C 1.318 178.666 177.300 0.080 0.000 1.150 178 P CA 1.365 64.530 63.100 0.109 0.000 0.837 178 P CB 0.065 31.826 31.700 0.103 0.000 0.786 179 E N 0.457 120.692 120.200 0.057 0.000 2.331 179 E HA -0.166 4.184 4.350 -0.000 0.000 0.199 179 E C 1.634 178.250 176.600 0.026 0.000 1.008 179 E CA 1.052 57.474 56.400 0.037 0.000 0.843 179 E CB -1.181 28.534 29.700 0.024 0.000 0.761 179 E HN 0.320 nan 8.360 nan 0.000 0.507 180 L N 0.106 121.343 121.223 0.023 0.000 2.395 180 L HA 0.096 4.436 4.340 -0.000 0.000 0.218 180 L C 1.690 178.581 176.870 0.035 0.000 1.130 180 L CA 0.636 55.480 54.840 0.007 0.000 0.826 180 L CB -0.537 41.499 42.059 -0.038 0.000 0.941 180 L HN 0.389 nan 8.230 nan 0.000 0.451 181 G N 0.414 109.249 108.800 0.058 0.000 2.143 181 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.248 181 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.248 181 G C 0.930 175.875 174.900 0.074 0.000 0.991 181 G CA 0.738 45.875 45.100 0.062 0.000 0.689 181 G HN 0.413 nan 8.290 nan 0.000 0.522 182 T N -1.997 112.620 114.554 0.104 0.000 3.055 182 T HA 0.242 4.592 4.350 -0.000 0.000 0.265 182 T C 1.039 175.793 174.700 0.090 0.000 1.111 182 T CA 1.101 63.269 62.100 0.113 0.000 1.118 182 T CB -0.162 68.823 68.868 0.195 0.000 0.909 182 T HN 0.890 nan 8.240 nan 0.000 0.501 183 K N 1.236 121.688 120.400 0.087 0.000 3.974 183 K HA -0.101 4.219 4.320 -0.000 0.000 0.280 183 K C -2.759 173.851 176.600 0.016 0.000 0.949 183 K CA -0.108 56.217 56.287 0.064 0.000 0.817 183 K CB -1.397 31.153 32.500 0.083 0.000 1.535 183 K HN 0.391 nan 8.250 nan 0.000 0.444 184 P HA -0.075 nan 4.420 nan 0.000 0.269 184 P C 0.263 177.435 177.300 -0.213 0.000 1.209 184 P CA 0.010 63.022 63.100 -0.147 0.000 0.776 184 P CB 0.495 32.060 31.700 -0.224 0.000 0.876 185 R N 0.775 121.216 120.500 -0.099 0.000 2.393 185 R HA 0.251 4.591 4.340 -0.000 0.000 0.244 185 R C -0.618 175.702 176.300 0.034 0.000 0.920 185 R CA -0.103 56.028 56.100 0.051 0.000 1.076 185 R CB -0.132 30.207 30.300 0.065 0.000 1.119 185 R HN 0.133 nan 8.270 nan 0.000 0.524 186 V N 2.415 122.224 119.914 -0.174 0.000 2.347 186 V HA 0.317 4.437 4.120 -0.000 0.000 0.280 186 V C -0.977 174.896 176.094 -0.369 0.000 1.021 186 V CA -0.662 61.556 62.300 -0.137 0.000 0.847 186 V CB 0.528 32.286 31.823 -0.108 0.000 0.990 186 V HN 0.105 nan 8.190 nan 0.000 0.444 187 Y N 3.846 124.047 120.300 -0.164 0.000 2.496 187 Y HA 0.664 5.213 4.550 -0.000 0.000 0.331 187 Y C -0.466 175.205 175.900 -0.382 0.000 1.140 187 Y CA -0.808 57.204 58.100 -0.147 0.000 1.166 187 Y CB 1.559 40.006 38.460 -0.021 0.000 1.249 187 Y HN 0.500 nan 8.280 nan 0.000 0.479 188 Y N 0.678 121.108 120.300 0.216 0.000 2.376 188 Y HA 0.410 4.960 4.550 -0.000 0.000 0.340 188 Y C -0.248 175.733 175.900 0.135 0.000 0.965 188 Y CA -1.306 56.871 58.100 0.127 0.000 1.078 188 Y CB 1.944 40.449 38.460 0.075 0.000 1.193 188 Y HN 0.355 nan 8.280 nan 0.000 0.452 189 K N 2.858 123.400 120.400 0.236 0.000 2.182 189 K HA 0.316 4.636 4.320 -0.000 0.000 0.262 189 K C -0.297 176.409 176.600 0.178 0.000 0.957 189 K CA -0.321 56.075 56.287 0.182 0.000 0.842 189 K CB 0.497 33.071 32.500 0.123 0.000 1.099 189 K HN 0.838 nan 8.250 nan 0.000 0.438 190 N N 2.884 121.713 118.700 0.215 0.000 2.754 190 N HA -0.209 4.531 4.740 -0.000 0.000 0.248 190 N C 0.419 175.924 175.510 -0.008 0.000 1.093 190 N CA 0.434 53.596 53.050 0.186 0.000 0.699 190 N CB -0.950 37.580 38.487 0.071 0.000 1.016 190 N HN 0.554 nan 8.380 nan 0.000 0.552 191 L N 0.561 121.876 121.223 0.153 0.000 2.265 191 L HA -0.108 4.232 4.340 -0.000 0.000 0.215 191 L C 2.278 179.196 176.870 0.081 0.000 1.117 191 L CA 1.626 56.531 54.840 0.108 0.000 0.782 191 L CB -0.678 41.481 42.059 0.167 0.000 0.914 191 L HN 0.455 nan 8.230 nan 0.000 0.441 192 Y N -1.908 118.462 120.300 0.117 0.000 2.256 192 Y HA -0.186 4.364 4.550 -0.000 0.000 0.288 192 Y C 2.312 178.271 175.900 0.098 0.000 1.155 192 Y CA 0.917 59.076 58.100 0.099 0.000 1.203 192 Y CB -0.937 37.575 38.460 0.087 0.000 0.980 192 Y HN -0.017 nan 8.280 nan 0.000 0.530 193 R N -0.029 120.036 120.500 -0.726 0.000 2.103 193 R HA -0.184 4.156 4.340 -0.000 0.000 0.242 193 R C 2.056 178.295 176.300 -0.102 0.000 1.142 193 R CA 1.820 57.659 56.100 -0.435 0.000 0.960 193 R CB -1.168 28.873 30.300 -0.431 0.000 0.858 193 R HN 0.540 nan 8.270 nan 0.000 0.439 194 F N 1.270 121.116 119.950 -0.174 0.000 2.274 194 F HA 0.032 4.559 4.527 -0.000 0.000 0.288 194 F C 2.002 177.764 175.800 -0.064 0.000 1.069 194 F CA 0.945 58.875 58.000 -0.116 0.000 1.343 194 F CB 0.173 39.094 39.000 -0.132 0.000 1.089 194 F HN -0.047 nan 8.300 nan 0.000 0.517 195 E N -0.160 120.088 120.200 0.080 0.000 2.230 195 E HA -0.028 4.322 4.350 -0.000 0.000 0.192 195 E C 0.541 177.148 176.600 0.012 0.000 0.987 195 E CA 0.415 56.836 56.400 0.034 0.000 0.841 195 E CB 0.212 29.985 29.700 0.123 0.000 0.783 195 E HN 0.147 nan 8.360 nan 0.000 0.481 196 K N 0.627 121.066 120.400 0.064 0.000 2.502 196 K HA 0.372 4.692 4.320 -0.000 0.000 0.252 196 K C 0.154 176.789 176.600 0.058 0.000 1.043 196 K CA -0.551 55.790 56.287 0.090 0.000 0.999 196 K CB 0.593 33.206 32.500 0.188 0.000 1.343 196 K HN -0.095 nan 8.250 nan 0.000 0.513 197 N N -0.558 118.182 118.700 0.066 0.000 2.761 197 N HA 0.426 5.166 4.740 -0.000 0.000 0.283 197 N C -1.106 174.455 175.510 0.084 0.000 1.377 197 N CA -0.405 52.645 53.050 0.000 0.000 0.791 197 N CB 1.844 40.267 38.487 -0.106 0.000 1.540 197 N HN 0.486 nan 8.380 nan 0.000 0.539 198 Y N -2.776 117.517 120.300 -0.012 0.000 2.689 198 Y HA 0.763 5.313 4.550 -0.000 0.000 0.333 198 Y C -1.368 174.516 175.900 -0.027 0.000 1.190 198 Y CA -1.110 56.986 58.100 -0.007 0.000 1.063 198 Y CB 0.783 39.252 38.460 0.015 0.000 1.294 198 Y HN 0.177 nan 8.280 nan 0.000 0.466 199 V N 1.152 121.231 119.914 0.276 0.000 2.638 199 V HA 0.791 4.911 4.120 -0.000 0.000 0.306 199 V C -1.110 175.088 176.094 0.173 0.000 1.052 199 V CA 0.219 62.625 62.300 0.176 0.000 0.885 199 V CB 1.677 33.610 31.823 0.183 0.000 0.999 199 V HN 1.206 nan 8.190 nan 0.000 0.424 200 T N 4.344 118.871 114.554 -0.045 0.000 2.841 200 T HA 0.958 5.308 4.350 -0.000 0.000 0.296 200 T C -0.803 173.499 174.700 -0.663 0.000 1.166 200 T CA 0.270 62.065 62.100 -0.509 0.000 1.007 200 T CB 1.792 70.482 68.868 -0.297 0.000 1.253 200 T HN 1.931 nan 8.240 nan 0.000 0.511 201 A N 0.171 122.381 122.820 -1.016 0.000 2.515 201 A HA 0.780 5.100 4.320 -0.000 0.000 0.292 201 A C -0.650 176.650 177.584 -0.474 0.000 1.065 201 A CA -0.316 51.358 52.037 -0.606 0.000 0.641 201 A CB 0.711 19.522 19.000 -0.315 0.000 1.306 201 A HN 1.333 nan 8.150 nan 0.000 0.441 202 G N 0.270 108.916 108.800 -0.256 0.000 2.675 202 G HA2 0.584 4.544 3.960 -0.000 0.000 0.297 202 G HA3 0.584 4.544 3.960 -0.000 0.000 0.297 202 G C -1.101 173.891 174.900 0.154 0.000 1.399 202 G CA -0.306 44.757 45.100 -0.063 0.000 0.981 202 G HN 0.485 nan 8.290 nan 0.000 0.519 203 I N 1.993 122.672 120.570 0.181 0.000 2.428 203 I HA 0.384 4.554 4.170 -0.000 0.000 0.289 203 I C 0.215 176.450 176.117 0.196 0.000 1.019 203 I CA -0.255 61.154 61.300 0.181 0.000 1.351 203 I CB 1.384 39.514 38.000 0.217 0.000 1.412 203 I HN 0.224 nan 8.210 nan 0.000 0.513 204 L N 6.278 127.569 121.223 0.113 0.000 2.381 204 L HA 0.718 5.058 4.340 -0.000 0.000 0.268 204 L C -1.023 175.847 176.870 -0.001 0.000 0.997 204 L CA -0.940 53.942 54.840 0.069 0.000 0.818 204 L CB 2.127 44.174 42.059 -0.021 0.000 1.310 204 L HN 0.155 nan 8.230 nan 0.000 0.416 205 V N 2.047 121.966 119.914 0.007 0.000 2.525 205 V HA 0.252 4.372 4.120 -0.000 0.000 0.299 205 V C -0.089 175.986 176.094 -0.031 0.000 1.034 205 V CA -0.377 61.866 62.300 -0.094 0.000 0.863 205 V CB 1.454 33.095 31.823 -0.303 0.000 0.999 205 V HN 0.901 nan 8.190 nan 0.000 0.423 206 Q N 3.357 123.128 119.800 -0.047 0.000 2.457 206 Q HA -0.275 4.064 4.340 -0.000 0.000 0.283 206 Q C 1.248 177.236 176.000 -0.019 0.000 1.234 206 Q CA 0.958 56.745 55.803 -0.027 0.000 0.877 206 Q CB -1.254 27.476 28.738 -0.012 0.000 1.250 206 Q HN 1.638 nan 8.270 nan 0.000 0.481 207 G N -1.081 107.697 108.800 -0.037 0.000 2.176 207 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.253 207 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.253 207 G C -0.209 174.663 174.900 -0.046 0.000 0.979 207 G CA 0.308 45.376 45.100 -0.054 0.000 0.641 207 G HN 0.427 nan 8.290 nan 0.000 0.530 208 D N -0.434 119.968 120.400 0.003 0.000 2.433 208 D HA 0.471 5.111 4.640 -0.000 0.000 0.236 208 D C 0.484 176.840 176.300 0.094 0.000 1.026 208 D CA -0.289 53.733 54.000 0.038 0.000 0.884 208 D CB 1.510 42.348 40.800 0.063 0.000 1.384 208 D HN 0.147 nan 8.370 nan 0.000 0.477 209 C N 1.712 121.075 119.300 0.104 0.000 2.590 209 C HA 0.025 4.485 4.460 -0.000 0.000 0.411 209 C C 0.423 175.528 174.990 0.191 0.000 1.420 209 C CA -0.202 58.910 59.018 0.156 0.000 1.643 209 C CB -1.702 26.132 27.740 0.156 0.000 2.528 209 C HN 0.349 nan 8.230 nan 0.000 0.606 210 F N 3.791 123.774 119.950 0.056 0.000 2.404 210 F HA 0.377 4.903 4.527 -0.000 0.000 0.354 210 F C 0.309 176.144 175.800 0.059 0.000 1.122 210 F CA -0.488 57.541 58.000 0.049 0.000 1.080 210 F CB 0.474 39.499 39.000 0.042 0.000 1.131 210 F HN 0.682 nan 8.300 nan 0.000 0.471 211 E N 3.912 123.804 120.200 -0.513 0.000 2.231 211 E HA 0.493 4.843 4.350 -0.000 0.000 0.277 211 E C 0.721 177.010 176.600 -0.518 0.000 0.999 211 E CA 0.149 56.341 56.400 -0.347 0.000 0.827 211 E CB 1.147 30.733 29.700 -0.189 0.000 1.101 211 E HN 0.963 nan 8.360 nan 0.000 0.393 212 G N 2.436 111.110 108.800 -0.209 0.000 2.175 212 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.244 212 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.244 212 G C 0.292 175.204 174.900 0.020 0.000 0.982 212 G CA -0.016 45.010 45.100 -0.124 0.000 0.641 212 G HN 0.852 nan 8.290 nan 0.000 0.527 213 A N 0.280 123.180 122.820 0.134 0.000 2.498 213 A HA 0.544 4.864 4.320 -0.000 0.000 0.239 213 A C 0.626 178.296 177.584 0.143 0.000 1.068 213 A CA 0.548 52.763 52.037 0.297 0.000 0.766 213 A CB 0.270 19.506 19.000 0.394 0.000 1.003 213 A HN 0.424 nan 8.150 nan 0.000 0.497 214 K N 1.676 122.147 120.400 0.118 0.000 2.248 214 K HA 0.461 4.781 4.320 -0.000 0.000 0.281 214 K C -1.077 175.543 176.600 0.032 0.000 1.054 214 K CA -0.307 56.021 56.287 0.068 0.000 0.903 214 K CB 1.346 33.884 32.500 0.063 0.000 1.077 214 K HN 0.416 nan 8.250 nan 0.000 0.474 215 V N 3.477 123.388 119.914 -0.004 0.000 2.459 215 V HA 0.396 4.516 4.120 -0.000 0.000 0.295 215 V C -0.297 175.842 176.094 0.074 0.000 1.029 215 V CA -0.962 61.291 62.300 -0.079 0.000 0.874 215 V CB 1.821 33.360 31.823 -0.473 0.000 0.985 215 V HN 0.418 nan 8.190 nan 0.000 0.438 216 V N 5.357 125.289 119.914 0.030 0.000 2.638 216 V HA 0.494 4.614 4.120 -0.000 0.000 0.306 216 V C -0.703 175.334 176.094 -0.094 0.000 1.052 216 V CA -0.601 61.678 62.300 -0.035 0.000 0.885 216 V CB 1.937 33.740 31.823 -0.033 0.000 0.999 216 V HN 0.696 nan 8.190 nan 0.000 0.424 217 L N 5.551 126.566 121.223 -0.347 0.000 2.282 217 L HA 0.648 4.988 4.340 -0.000 0.000 0.288 217 L C -0.289 176.501 176.870 -0.132 0.000 1.033 217 L CA 0.277 54.948 54.840 -0.282 0.000 0.807 217 L CB 1.036 42.690 42.059 -0.675 0.000 1.209 217 L HN 0.618 nan 8.230 nan 0.000 0.423 218 K N 2.668 123.072 120.400 0.006 0.000 2.385 218 K HA 0.756 5.076 4.320 -0.000 0.000 0.248 218 K C -1.186 175.454 176.600 0.067 0.000 0.955 218 K CA -0.750 55.549 56.287 0.019 0.000 0.816 218 K CB 2.144 34.641 32.500 -0.005 0.000 1.250 218 K HN 0.668 nan 8.250 nan 0.000 0.434 219 S N -0.598 115.100 115.700 -0.002 0.000 2.571 219 S HA 0.548 5.018 4.470 -0.000 0.000 0.284 219 S C 0.525 175.065 174.600 -0.099 0.000 1.128 219 S CA -0.158 57.970 58.200 -0.120 0.000 0.970 219 S CB 1.485 64.551 63.200 -0.224 0.000 1.039 219 S HN 0.929 nan 8.310 nan 0.000 0.485 220 G N 1.534 110.269 108.800 -0.109 0.000 2.203 220 G HA2 0.120 4.079 3.960 -0.000 0.000 0.263 220 G HA3 0.120 4.079 3.960 -0.000 0.000 0.263 220 G C 1.325 176.194 174.900 -0.051 0.000 1.012 220 G CA 0.811 45.864 45.100 -0.077 0.000 0.749 220 G HN 2.539 nan 8.290 nan 0.000 0.512 221 G N -1.099 107.675 108.800 -0.044 0.000 2.199 221 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.254 221 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.254 221 G C 0.334 175.218 174.900 -0.027 0.000 0.982 221 G CA 1.332 46.413 45.100 -0.031 0.000 0.632 221 G HN 1.944 nan 8.290 nan 0.000 0.529 222 K N 0.676 121.058 120.400 -0.030 0.000 2.221 222 K HA 0.681 5.001 4.320 -0.000 0.000 0.258 222 K C -0.010 176.572 176.600 -0.030 0.000 0.944 222 K CA -0.782 55.488 56.287 -0.028 0.000 0.823 222 K CB 2.205 34.689 32.500 -0.027 0.000 1.113 222 K HN 0.175 nan 8.250 nan 0.000 0.431 223 E N 2.381 122.559 120.200 -0.037 0.000 2.652 223 E HA -0.083 4.267 4.350 -0.000 0.000 0.255 223 E C -0.087 176.475 176.600 -0.063 0.000 0.952 223 E CA -0.085 56.281 56.400 -0.058 0.000 0.947 223 E CB 0.595 30.259 29.700 -0.059 0.000 0.912 223 E HN 0.566 nan 8.360 nan 0.000 0.489 224 V N 3.579 123.439 119.914 -0.091 0.000 3.379 224 V HA 0.351 4.471 4.120 -0.000 0.000 0.249 224 V C 0.376 176.369 176.094 -0.169 0.000 1.184 224 V CA 0.810 63.062 62.300 -0.080 0.000 1.106 224 V CB 0.284 32.109 31.823 0.003 0.000 0.826 224 V HN 0.738 nan 8.190 nan 0.000 0.465 225 A N -0.085 122.549 122.820 -0.310 0.000 2.586 225 A HA 0.823 5.143 4.320 -0.000 0.000 0.290 225 A C -0.757 176.543 177.584 -0.474 0.000 1.086 225 A CA 0.252 52.041 52.037 -0.412 0.000 0.665 225 A CB 1.615 20.240 19.000 -0.624 0.000 1.279 225 A HN 0.561 nan 8.150 nan 0.000 0.423 226 S N -0.740 114.838 115.700 -0.204 0.000 2.565 226 S HA 1.015 5.485 4.470 -0.000 0.000 0.269 226 S C -0.583 174.182 174.600 0.276 0.000 1.153 226 S CA 0.100 58.322 58.200 0.037 0.000 0.835 226 S CB 1.178 64.379 63.200 0.003 0.000 1.122 226 S HN 2.720 nan 8.310 nan 0.000 0.462 227 A N 0.967 123.962 122.820 0.292 0.000 2.540 227 A HA 0.776 5.096 4.320 -0.000 0.000 0.291 227 A C -1.887 175.754 177.584 0.095 0.000 1.083 227 A CA -0.909 51.241 52.037 0.190 0.000 0.650 227 A CB 0.899 20.027 19.000 0.215 0.000 1.292 227 A HN 0.843 nan 8.150 nan 0.000 0.435 228 E N 0.976 121.217 120.200 0.069 0.000 2.199 228 E HA 0.511 4.861 4.350 -0.000 0.000 0.269 228 E C -0.407 176.227 176.600 0.056 0.000 0.899 228 E CA -0.646 55.785 56.400 0.053 0.000 0.772 228 E CB 1.887 31.611 29.700 0.040 0.000 1.155 228 E HN 0.801 nan 8.360 nan 0.000 0.408 229 T N 0.811 115.410 114.554 0.075 0.000 2.946 229 T HA 0.014 4.364 4.350 -0.000 0.000 0.311 229 T C 0.482 175.203 174.700 0.034 0.000 1.063 229 T CA -0.737 61.417 62.100 0.091 0.000 1.139 229 T CB 0.280 69.232 68.868 0.141 0.000 0.994 229 T HN 0.505 nan 8.240 nan 0.000 0.547 230 N N 1.663 120.376 118.700 0.021 0.000 2.381 230 N HA 0.186 4.925 4.740 -0.000 0.000 0.289 230 N C 0.813 176.314 175.510 -0.016 0.000 1.288 230 N CA -1.114 51.945 53.050 0.014 0.000 0.960 230 N CB -0.367 38.116 38.487 -0.006 0.000 1.116 230 N HN 0.708 nan 8.380 nan 0.000 0.557 231 F N -3.095 116.788 119.950 -0.113 0.000 2.699 231 F HA 0.328 4.855 4.527 -0.000 0.000 0.298 231 F C 0.870 176.533 175.800 -0.228 0.000 1.154 231 F CA -0.003 57.871 58.000 -0.209 0.000 1.457 231 F CB -0.561 38.259 39.000 -0.299 0.000 1.106 231 F HN 0.247 nan 8.300 nan 0.000 0.585 232 F N 1.039 120.643 119.950 -0.576 0.000 2.693 232 F HA 0.380 4.907 4.527 -0.000 0.000 0.303 232 F C 1.865 177.582 175.800 -0.139 0.000 1.097 232 F CA 0.198 57.958 58.000 -0.400 0.000 1.330 232 F CB 0.275 38.962 39.000 -0.521 0.000 1.067 232 F HN 0.205 nan 8.300 nan 0.000 0.565 233 G N 1.126 109.961 108.800 0.059 0.000 2.187 233 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.261 233 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.261 233 G C 0.010 174.972 174.900 0.102 0.000 1.000 233 G CA 0.173 45.345 45.100 0.119 0.000 0.718 233 G HN 0.437 nan 8.290 nan 0.000 0.519 234 E N -1.027 119.187 120.200 0.024 0.000 2.232 234 E HA 0.771 5.121 4.350 -0.000 0.000 0.265 234 E C -0.120 176.463 176.600 -0.029 0.000 1.001 234 E CA -0.692 55.654 56.400 -0.090 0.000 0.870 234 E CB 1.254 30.834 29.700 -0.200 0.000 1.175 234 E HN 0.613 nan 8.360 nan 0.000 0.407 235 F N -1.251 118.578 119.950 -0.201 0.000 2.668 235 F HA 0.637 5.164 4.527 -0.000 0.000 0.309 235 F C -1.324 174.239 175.800 -0.396 0.000 1.117 235 F CA -1.160 56.645 58.000 -0.324 0.000 0.951 235 F CB 1.578 40.321 39.000 -0.428 0.000 1.323 235 F HN 0.226 nan 8.300 nan 0.000 0.451 236 K N 2.998 123.231 120.400 -0.279 0.000 2.687 236 K HA 0.434 4.754 4.320 -0.000 0.000 0.249 236 K C -2.351 174.194 176.600 -0.093 0.000 0.994 236 K CA -0.403 55.718 56.287 -0.276 0.000 0.913 236 K CB 1.045 33.353 32.500 -0.321 0.000 1.202 236 K HN 0.776 nan 8.250 nan 0.000 0.460 237 F N 3.416 123.477 119.950 0.185 0.000 2.335 237 F HA 0.188 4.715 4.527 -0.000 0.000 0.365 237 F C 0.851 176.712 175.800 0.101 0.000 1.122 237 F CA -0.743 57.326 58.000 0.116 0.000 1.151 237 F CB 0.771 39.834 39.000 0.104 0.000 1.282 237 F HN 0.486 nan 8.300 nan 0.000 0.513 238 D N 1.906 122.460 120.400 0.257 0.000 2.529 238 D HA 0.470 5.110 4.640 -0.000 0.000 0.273 238 D C 0.401 176.786 176.300 0.141 0.000 1.197 238 D CA 0.322 54.470 54.000 0.247 0.000 1.070 238 D CB 1.505 42.475 40.800 0.282 0.000 1.134 238 D HN 0.574 nan 8.370 nan 0.000 0.590 239 A N 0.019 122.977 122.820 0.229 0.000 2.745 239 A HA -0.194 4.126 4.320 -0.000 0.000 0.296 239 A C -0.162 177.471 177.584 0.082 0.000 1.500 239 A CA 0.695 52.814 52.037 0.138 0.000 0.766 239 A CB -2.242 16.645 19.000 -0.188 0.000 1.030 239 A HN 0.358 nan 8.150 nan 0.000 0.489 240 L N 0.473 121.744 121.223 0.081 0.000 2.307 240 L HA 0.438 4.778 4.340 -0.000 0.000 0.282 240 L C 0.309 177.244 176.870 0.108 0.000 1.051 240 L CA -0.920 53.941 54.840 0.035 0.000 0.804 240 L CB 0.949 42.912 42.059 -0.160 0.000 1.197 240 L HN 0.305 nan 8.230 nan 0.000 0.431 241 D N 1.392 121.905 120.400 0.187 0.000 2.348 241 D HA 0.164 4.803 4.640 -0.000 0.000 0.249 241 D C -0.181 176.244 176.300 0.208 0.000 1.110 241 D CA -0.422 53.675 54.000 0.160 0.000 0.967 241 D CB 0.844 41.722 40.800 0.130 0.000 1.139 241 D HN 0.371 nan 8.370 nan 0.000 0.466 242 N N -0.004 118.771 118.700 0.124 0.000 2.441 242 N HA 0.410 5.150 4.740 -0.000 0.000 0.251 242 N C 0.616 176.182 175.510 0.094 0.000 1.242 242 N CA 0.356 53.473 53.050 0.112 0.000 0.898 242 N CB 0.966 39.484 38.487 0.051 0.000 1.100 242 N HN 0.625 nan 8.380 nan 0.000 0.443 243 G N -0.263 108.589 108.800 0.087 0.000 2.362 243 G HA2 0.058 4.018 3.960 -0.000 0.000 0.288 243 G HA3 0.058 4.018 3.960 -0.000 0.000 0.288 243 G C -1.714 173.142 174.900 -0.072 0.000 1.305 243 G CA -0.818 44.247 45.100 -0.058 0.000 0.910 243 G HN 0.566 nan 8.290 nan 0.000 0.518 244 E N -0.725 119.337 120.200 -0.230 0.000 2.204 244 E HA 0.718 5.068 4.350 -0.000 0.000 0.276 244 E C -1.300 175.096 176.600 -0.341 0.000 0.974 244 E CA -0.731 55.588 56.400 -0.134 0.000 0.815 244 E CB 1.193 30.845 29.700 -0.079 0.000 1.119 244 E HN 0.452 nan 8.360 nan 0.000 0.393 245 Y N 0.560 120.869 120.300 0.015 0.000 2.609 245 Y HA 0.397 4.947 4.550 -0.000 0.000 0.342 245 Y C -0.336 175.578 175.900 0.023 0.000 1.058 245 Y CA -0.882 57.227 58.100 0.016 0.000 1.055 245 Y CB 2.619 41.100 38.460 0.034 0.000 1.292 245 Y HN 0.333 nan 8.280 nan 0.000 0.476 246 T N 1.857 116.523 114.554 0.187 0.000 2.812 246 T HA 0.514 4.864 4.350 -0.000 0.000 0.282 246 T C -1.147 173.622 174.700 0.116 0.000 0.990 246 T CA -0.604 61.561 62.100 0.109 0.000 0.960 246 T CB 1.025 69.919 68.868 0.043 0.000 0.948 246 T HN 0.309 nan 8.240 nan 0.000 0.438 247 V N 4.291 124.284 119.914 0.131 0.000 2.370 247 V HA 0.371 4.491 4.120 -0.000 0.000 0.279 247 V C 0.102 176.253 176.094 0.095 0.000 1.029 247 V CA -0.592 61.796 62.300 0.147 0.000 0.870 247 V CB 1.238 33.213 31.823 0.253 0.000 0.984 247 V HN 0.827 nan 8.190 nan 0.000 0.451 248 E N 5.418 125.652 120.200 0.056 0.000 2.187 248 E HA 0.641 4.991 4.350 -0.000 0.000 0.268 248 E C -1.149 175.480 176.600 0.048 0.000 0.896 248 E CA -0.525 55.902 56.400 0.044 0.000 0.766 248 E CB 2.622 32.331 29.700 0.016 0.000 1.142 248 E HN 0.530 nan 8.360 nan 0.000 0.408 249 I N 1.848 122.479 120.570 0.102 0.000 2.608 249 I HA 0.315 4.485 4.170 -0.000 0.000 0.295 249 I C -0.729 175.448 176.117 0.100 0.000 1.049 249 I CA -0.690 60.669 61.300 0.098 0.000 1.063 249 I CB 2.012 40.109 38.000 0.161 0.000 1.248 249 I HN 0.414 nan 8.210 nan 0.000 0.424 250 D N 5.366 125.815 120.400 0.080 0.000 2.686 250 D HA 0.650 5.290 4.640 -0.000 0.000 0.249 250 D C -1.608 174.745 176.300 0.089 0.000 1.260 250 D CA -0.215 53.827 54.000 0.070 0.000 0.910 250 D CB 2.288 43.122 40.800 0.057 0.000 1.323 250 D HN 0.660 nan 8.370 nan 0.000 0.561 251 A N 3.388 126.229 122.820 0.036 0.000 2.381 251 A HA 0.524 4.843 4.320 -0.000 0.000 0.299 251 A C -0.056 177.433 177.584 -0.159 0.000 1.049 251 A CA -0.450 51.583 52.037 -0.007 0.000 0.715 251 A CB 1.189 20.080 19.000 -0.181 0.000 1.222 251 A HN 0.524 nan 8.150 nan 0.000 0.428 252 D N 1.254 121.620 120.400 -0.057 0.000 2.837 252 D HA -0.181 4.459 4.640 -0.000 0.000 0.230 252 D C 1.266 177.546 176.300 -0.034 0.000 1.152 252 D CA 3.115 57.080 54.000 -0.059 0.000 0.736 252 D CB -1.085 39.586 40.800 -0.215 0.000 1.084 252 D HN 2.131 nan 8.370 nan 0.000 0.429 253 G N -0.986 107.814 108.800 -0.001 0.000 2.179 253 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.260 253 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.260 253 G C 0.353 175.250 174.900 -0.005 0.000 0.977 253 G CA 0.707 45.809 45.100 0.004 0.000 0.641 253 G HN 0.489 nan 8.290 nan 0.000 0.533 254 K N 1.255 121.639 120.400 -0.027 0.000 2.183 254 K HA 0.572 4.892 4.320 -0.000 0.000 0.274 254 K C 0.408 177.019 176.600 0.018 0.000 1.009 254 K CA 0.224 56.501 56.287 -0.016 0.000 0.888 254 K CB 1.402 33.871 32.500 -0.053 0.000 1.078 254 K HN 0.384 nan 8.250 nan 0.000 0.459 255 S N 2.002 117.730 115.700 0.046 0.000 2.621 255 S HA 0.534 5.004 4.470 -0.000 0.000 0.302 255 S C -1.226 173.466 174.600 0.153 0.000 1.093 255 S CA -0.809 57.438 58.200 0.080 0.000 1.017 255 S CB 1.024 64.252 63.200 0.047 0.000 1.077 255 S HN 0.622 nan 8.310 nan 0.000 0.517 256 Y N 0.757 121.066 120.300 0.015 0.000 2.513 256 Y HA 0.586 5.136 4.550 -0.000 0.000 0.340 256 Y C -1.104 174.816 175.900 0.034 0.000 1.055 256 Y CA -0.188 57.928 58.100 0.027 0.000 1.020 256 Y CB 1.892 40.376 38.460 0.040 0.000 1.301 256 Y HN 1.182 nan 8.280 nan 0.000 0.453 257 S N 3.746 119.079 115.700 -0.611 0.000 2.541 257 S HA 0.775 5.245 4.470 -0.000 0.000 0.271 257 S C -1.889 172.410 174.600 -0.502 0.000 1.133 257 S CA -0.644 57.338 58.200 -0.363 0.000 0.876 257 S CB 2.584 65.684 63.200 -0.166 0.000 1.105 257 S HN 0.717 nan 8.310 nan 0.000 0.470 258 D N 0.262 120.544 120.400 -0.196 0.000 2.648 258 D HA 0.585 5.225 4.640 -0.000 0.000 0.244 258 D C -0.857 175.458 176.300 0.024 0.000 1.244 258 D CA -0.133 53.809 54.000 -0.095 0.000 0.772 258 D CB 2.116 42.909 40.800 -0.012 0.000 1.379 258 D HN 0.810 nan 8.370 nan 0.000 0.428 259 T N -1.317 113.258 114.554 0.036 0.000 2.928 259 T HA 0.687 5.037 4.350 -0.000 0.000 0.284 259 T C -0.602 174.158 174.700 0.100 0.000 1.008 259 T CA -0.716 61.425 62.100 0.067 0.000 1.057 259 T CB 1.427 70.318 68.868 0.038 0.000 1.018 259 T HN 0.287 nan 8.240 nan 0.000 0.493 260 V N 2.042 122.037 119.914 0.136 0.000 2.733 260 V HA 0.590 4.710 4.120 -0.000 0.000 0.306 260 V C -1.159 175.033 176.094 0.164 0.000 1.084 260 V CA -0.743 61.641 62.300 0.140 0.000 0.905 260 V CB 2.066 33.984 31.823 0.157 0.000 1.010 260 V HN 0.964 nan 8.190 nan 0.000 0.424 261 V N 7.732 127.710 119.914 0.108 0.000 2.370 261 V HA 0.518 4.638 4.120 -0.000 0.000 0.279 261 V C -0.168 175.980 176.094 0.090 0.000 1.029 261 V CA -0.560 61.799 62.300 0.099 0.000 0.870 261 V CB 1.475 33.328 31.823 0.049 0.000 0.984 261 V HN 0.628 nan 8.190 nan 0.000 0.451 262 I N 4.316 124.970 120.570 0.140 0.000 2.330 262 I HA 0.394 4.564 4.170 -0.000 0.000 0.289 262 I C -0.268 175.886 176.117 0.062 0.000 1.001 262 I CA -0.037 61.318 61.300 0.092 0.000 1.193 262 I CB 1.333 39.424 38.000 0.152 0.000 1.345 262 I HN 0.644 nan 8.210 nan 0.000 0.461 263 D N 6.492 126.900 120.400 0.013 0.000 2.513 263 D HA 0.188 4.828 4.640 -0.000 0.000 0.295 263 D C -0.155 176.132 176.300 -0.022 0.000 1.202 263 D CA -0.172 53.830 54.000 0.002 0.000 0.849 263 D CB 0.305 41.104 40.800 -0.001 0.000 1.116 263 D HN 0.425 nan 8.370 nan 0.000 0.502 264 D N 1.333 121.718 120.400 -0.025 0.000 2.945 264 D HA -0.196 4.444 4.640 -0.000 0.000 0.225 264 D C -0.369 175.881 176.300 -0.082 0.000 1.158 264 D CA 0.984 54.954 54.000 -0.051 0.000 0.805 264 D CB -0.435 40.337 40.800 -0.046 0.000 1.098 264 D HN 0.548 nan 8.370 nan 0.000 0.426 265 K N -0.633 119.711 120.400 -0.094 0.000 2.532 265 K HA 0.499 4.819 4.320 -0.000 0.000 0.265 265 K C -0.701 175.775 176.600 -0.207 0.000 0.948 265 K CA -0.654 55.550 56.287 -0.139 0.000 0.842 265 K CB 2.107 34.542 32.500 -0.108 0.000 1.392 265 K HN -0.189 nan 8.250 nan 0.000 0.436 266 S N 0.839 116.339 115.700 -0.334 0.000 2.608 266 S HA 0.537 5.007 4.470 -0.000 0.000 0.291 266 S C -0.611 173.730 174.600 -0.432 0.000 1.146 266 S CA -0.776 57.064 58.200 -0.600 0.000 1.043 266 S CB 1.510 63.942 63.200 -1.281 0.000 1.037 266 S HN 0.273 nan 8.310 nan 0.000 0.520 267 V N 2.192 121.885 119.914 -0.368 0.000 2.604 267 V HA 0.436 4.556 4.120 -0.000 0.000 0.305 267 V C -0.789 175.231 176.094 -0.123 0.000 1.043 267 V CA -0.816 61.376 62.300 -0.180 0.000 0.888 267 V CB 2.030 33.804 31.823 -0.081 0.000 0.995 267 V HN 0.863 nan 8.190 nan 0.000 0.429 268 D N 3.298 123.638 120.400 -0.100 0.000 2.381 268 D HA 0.392 5.032 4.640 -0.000 0.000 0.235 268 D C 0.645 176.889 176.300 -0.093 0.000 1.068 268 D CA -0.357 53.578 54.000 -0.109 0.000 0.832 268 D CB 1.539 42.259 40.800 -0.133 0.000 1.101 268 D HN 0.389 nan 8.370 nan 0.000 0.515 269 L N 3.131 124.304 121.223 -0.083 0.000 2.478 269 L HA 0.261 4.601 4.340 -0.000 0.000 0.223 269 L C 1.609 178.439 176.870 -0.067 0.000 1.140 269 L CA 0.449 55.276 54.840 -0.023 0.000 0.842 269 L CB -0.995 41.102 42.059 0.063 0.000 0.953 269 L HN 0.730 nan 8.230 nan 0.000 0.452 270 G N 0.158 108.852 108.800 -0.176 0.000 2.584 270 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.229 270 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.229 270 G C -0.396 174.336 174.900 -0.281 0.000 1.320 270 G CA -0.577 44.367 45.100 -0.260 0.000 0.891 270 G HN 0.031 nan 8.290 nan 0.000 0.573 271 F N 0.471 120.377 119.950 -0.074 0.000 2.438 271 F HA 0.586 5.113 4.527 -0.000 0.000 0.356 271 F C 1.138 176.880 175.800 -0.097 0.000 1.099 271 F CA -0.234 57.720 58.000 -0.076 0.000 1.185 271 F CB 0.967 39.933 39.000 -0.057 0.000 1.115 271 F HN 0.257 nan 8.300 nan 0.000 0.526 272 I N 4.875 125.490 120.570 0.075 0.000 2.371 272 I HA 0.201 4.371 4.170 -0.000 0.000 0.282 272 I C -0.629 175.421 176.117 -0.112 0.000 1.031 272 I CA -0.724 60.483 61.300 -0.156 0.000 1.180 272 I CB 0.911 38.703 38.000 -0.346 0.000 1.336 272 I HN 0.478 nan 8.210 nan 0.000 0.467 273 K N 7.486 127.827 120.400 -0.098 0.000 2.284 273 K HA 0.551 4.870 4.320 -0.000 0.000 0.287 273 K C -0.628 175.919 176.600 -0.088 0.000 1.081 273 K CA -0.209 56.035 56.287 -0.071 0.000 0.910 273 K CB 1.076 33.547 32.500 -0.048 0.000 1.088 273 K HN 0.490 nan 8.250 nan 0.000 0.478 274 L N 0.000 121.168 121.223 -0.091 0.000 2.949 274 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 274 L CA 0.000 54.786 54.840 -0.090 0.000 0.813 274 L CB 0.000 41.989 42.059 -0.117 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502