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 2qf8_1_A DATA FIRST_RESID 1 DATA SEQUENCE YKLIcYYTSW SQYREGDGSC FPDAIDPFLc THVIYSFANI SNNEIDTWEW DATA SEQUENCE NDVTLYDTLN TLKNRNPNLK TLLSVGGWNY GSQRFSKIAS KTQSRRTFIK DATA SEQUENCE SVPPFLRTHG FDGLDLAWLW PGWRDKRHLT TLVKEMKAEF VREAQAGTEQ DATA SEQUENCE LLLSAAVTAG KIAIDRGYDI AQISRHLDFI SLLTYDFHGA WRQTVGHHSP DATA SEQUENCE LFRGNEDASS XRFSNADYAV SYMLRLGAPA NKLVMGIPTF GRSYTLASSK DATA SEQUENCE TDVGAPISGP GIPGRFTKWK GILAYYEIcD FLHGATTHRF RDQQVPYATK DATA SEQUENCE GNQWVAYDDQ ESVKNKARYL KNRQLAGAMV WALDLDDFRG TFcGQNLTFP DATA SEQUENCE LTSAIKDVLA RV 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.896 175.900 -0.006 0.000 1.272 1 Y CA 0.000 58.100 58.100 -0.001 0.000 1.940 1 Y CB 0.000 38.464 38.460 0.006 0.000 1.050 2 K N 3.751 124.232 120.400 0.136 0.000 2.218 2 K HA 0.585 4.829 4.320 -0.127 0.000 0.276 2 K C -0.759 175.844 176.600 0.005 0.000 1.022 2 K CA -0.597 55.698 56.287 0.014 0.000 0.946 2 K CB 1.281 33.656 32.500 -0.208 0.000 1.000 2 K HN 0.553 nan 8.250 nan 0.000 0.468 3 L N 5.314 126.548 121.223 0.019 0.000 2.462 3 L HA 0.310 4.574 4.340 -0.127 0.000 0.255 3 L C -1.141 175.738 176.870 0.016 0.000 1.076 3 L CA -0.691 54.159 54.840 0.017 0.000 0.920 3 L CB 0.672 42.750 42.059 0.031 0.000 1.214 3 L HN 0.553 nan 8.230 nan 0.000 0.472 4 I N 2.041 122.592 120.570 -0.031 0.000 2.352 4 I HA 0.211 4.305 4.170 -0.127 0.000 0.290 4 I C 0.019 176.176 176.117 0.067 0.000 1.036 4 I CA -0.154 61.141 61.300 -0.008 0.000 1.336 4 I CB 0.773 38.738 38.000 -0.058 0.000 1.407 4 I HN 0.457 nan 8.210 nan 0.000 0.497 5 c N 6.731 125.350 118.600 0.032 0.000 2.408 5 c HA 0.507 5.000 4.570 -0.127 0.000 0.321 5 c C -0.072 174.022 174.090 0.007 0.000 1.245 5 c CA -0.846 55.514 56.329 0.052 0.000 1.523 5 c CB 0.683 43.184 42.510 -0.014 0.000 2.178 5 c HN 0.564 nan 8.230 nan 0.000 0.488 6 Y N 1.292 121.598 120.300 0.011 0.000 2.323 6 Y HA 0.454 4.932 4.550 -0.121 0.000 0.331 6 Y C -0.060 175.675 175.900 -0.274 0.000 1.092 6 Y CA -0.006 58.036 58.100 -0.096 0.000 1.150 6 Y CB 0.748 39.147 38.460 -0.102 0.000 1.200 6 Y HN 0.719 nan 8.280 nan 0.000 0.472 7 Y N 3.170 123.294 120.300 -0.294 0.000 2.341 7 Y HA 0.455 4.937 4.550 -0.113 0.000 0.338 7 Y C -0.350 175.108 175.900 -0.736 0.000 0.965 7 Y CA -1.221 56.598 58.100 -0.469 0.000 1.108 7 Y CB 1.121 39.378 38.460 -0.339 0.000 1.180 7 Y HN 0.642 nan 8.280 nan 0.000 0.458 8 T N 1.810 115.335 114.554 -1.716 0.000 2.837 8 T HA 0.263 4.537 4.350 -0.127 0.000 0.285 8 T C 0.972 174.468 174.700 -2.006 0.000 0.984 8 T CA -0.358 60.587 62.100 -1.924 0.000 1.049 8 T CB 1.634 69.089 68.868 -2.354 0.000 0.947 8 T HN 0.737 nan 8.240 nan 0.000 0.472 9 S N 1.504 116.389 115.700 -1.358 0.000 2.365 9 S HA -0.130 4.264 4.470 -0.127 0.000 0.221 9 S C 1.523 175.812 174.600 -0.518 0.000 1.037 9 S CA 2.071 59.859 58.200 -0.687 0.000 1.060 9 S CB -0.656 62.491 63.200 -0.088 0.000 0.974 9 S HN 1.017 nan 8.310 nan 0.000 0.427 10 W N 2.378 123.533 121.300 -0.241 0.000 2.662 10 W HA 0.011 4.597 4.660 -0.122 0.000 0.249 10 W C 1.789 178.212 176.519 -0.161 0.000 1.251 10 W CA 0.670 58.004 57.345 -0.019 0.000 1.277 10 W CB -1.043 28.493 29.460 0.127 0.000 1.140 10 W HN 0.318 nan 8.180 nan 0.000 0.645 11 S N 0.900 116.140 115.700 -0.767 0.000 2.555 11 S HA -0.228 4.165 4.470 -0.127 0.000 0.230 11 S C 1.751 176.045 174.600 -0.510 0.000 0.978 11 S CA 0.914 58.746 58.200 -0.613 0.000 0.934 11 S CB -0.721 61.982 63.200 -0.827 0.000 0.766 11 S HN 0.726 nan 8.310 nan 0.000 0.533 12 Q N -0.284 119.093 119.800 -0.705 0.000 2.224 12 Q HA -0.099 4.164 4.340 -0.127 0.000 0.203 12 Q C 1.268 177.002 176.000 -0.443 0.000 0.970 12 Q CA 1.152 56.423 55.803 -0.886 0.000 0.865 12 Q CB -0.804 27.266 28.738 -1.113 0.000 0.922 12 Q HN 0.666 nan 8.270 nan 0.000 0.445 13 Y N 1.289 121.601 120.300 0.021 0.000 2.337 13 Y HA 0.112 4.588 4.550 -0.123 0.000 0.293 13 Y C 0.782 176.770 175.900 0.146 0.000 1.123 13 Y CA -0.165 58.018 58.100 0.139 0.000 1.201 13 Y CB -0.256 38.319 38.460 0.192 0.000 1.011 13 Y HN -0.044 nan 8.280 nan 0.000 0.545 14 R N 2.787 123.433 120.500 0.242 0.000 2.538 14 R HA -0.067 4.197 4.340 -0.127 0.000 0.273 14 R C 0.527 176.991 176.300 0.274 0.000 0.967 14 R CA 0.279 56.533 56.100 0.257 0.000 1.101 14 R CB 0.092 30.523 30.300 0.218 0.000 0.908 14 R HN 0.435 nan 8.270 nan 0.000 0.411 15 E N 2.091 122.473 120.200 0.303 0.000 2.342 15 E HA 0.345 4.619 4.350 -0.127 0.000 0.257 15 E C 0.822 177.639 176.600 0.363 0.000 1.150 15 E CA -0.375 56.199 56.400 0.290 0.000 0.926 15 E CB 0.482 30.317 29.700 0.226 0.000 1.074 15 E HN 0.671 nan 8.360 nan 0.000 0.449 16 G N 1.648 110.623 108.800 0.291 0.000 2.596 16 G HA2 -0.367 3.517 3.960 -0.127 0.000 0.295 16 G HA3 -0.367 3.517 3.960 -0.127 0.000 0.295 16 G C 0.359 175.408 174.900 0.248 0.000 1.240 16 G CA 0.432 45.711 45.100 0.299 0.000 0.985 16 G HN 0.733 nan 8.290 nan 0.000 0.555 17 D N 1.410 121.928 120.400 0.197 0.000 2.310 17 D HA -0.018 4.545 4.640 -0.127 0.000 0.212 17 D C 2.424 178.657 176.300 -0.111 0.000 0.965 17 D CA 1.503 55.499 54.000 -0.007 0.000 0.879 17 D CB -0.727 40.028 40.800 -0.075 0.000 0.921 17 D HN 0.629 nan 8.370 nan 0.000 0.510 18 G N 0.502 109.287 108.800 -0.026 0.000 2.432 18 G HA2 -0.185 3.699 3.960 -0.127 0.000 0.219 18 G HA3 -0.185 3.699 3.960 -0.127 0.000 0.219 18 G C 0.947 175.986 174.900 0.232 0.000 1.135 18 G CA 0.131 45.270 45.100 0.066 0.000 0.767 18 G HN 0.173 nan 8.290 nan 0.000 0.550 19 S N -0.557 115.272 115.700 0.215 0.000 2.575 19 S HA 0.220 4.614 4.470 -0.127 0.000 0.295 19 S C -0.220 174.433 174.600 0.088 0.000 1.267 19 S CA -0.218 58.063 58.200 0.135 0.000 1.074 19 S CB -0.083 63.254 63.200 0.228 0.000 0.829 19 S HN 0.361 nan 8.310 nan 0.000 0.497 20 C N 6.607 125.748 119.300 -0.266 0.000 2.482 20 C HA 0.805 5.188 4.460 -0.127 0.000 0.317 20 C C -1.190 173.517 174.990 -0.472 0.000 1.197 20 C CA -0.794 57.960 59.018 -0.440 0.000 1.432 20 C CB -0.241 26.981 27.740 -0.864 0.000 2.062 20 C HN 0.845 nan 8.230 nan 0.000 0.471 21 F N 4.595 124.466 119.950 -0.131 0.000 2.588 21 F HA 0.472 4.918 4.527 -0.134 0.000 0.314 21 F C -1.620 173.979 175.800 -0.336 0.000 1.069 21 F CA -1.821 56.092 58.000 -0.145 0.000 0.931 21 F CB 1.609 40.556 39.000 -0.089 0.000 1.260 21 F HN 0.334 nan 8.300 nan 0.000 0.465 22 P HA -0.167 nan 4.420 nan 0.000 0.219 22 P C 0.804 177.996 177.300 -0.179 0.000 1.144 22 P CA 1.410 64.252 63.100 -0.430 0.000 0.806 22 P CB 0.217 31.749 31.700 -0.280 0.000 0.771 23 D N -0.419 119.952 120.400 -0.049 0.000 2.154 23 D HA -0.216 4.348 4.640 -0.127 0.000 0.190 23 D C 1.940 178.256 176.300 0.028 0.000 1.003 23 D CA 1.871 55.868 54.000 -0.005 0.000 0.849 23 D CB -0.780 40.045 40.800 0.041 0.000 0.942 23 D HN 0.052 nan 8.370 nan 0.000 0.446 24 A N -0.066 122.788 122.820 0.058 0.000 2.121 24 A HA -0.010 4.234 4.320 -0.127 0.000 0.218 24 A C 1.046 178.768 177.584 0.230 0.000 1.154 24 A CA 0.228 52.353 52.037 0.147 0.000 0.679 24 A CB -0.501 18.587 19.000 0.147 0.000 0.795 24 A HN 0.268 nan 8.150 nan 0.000 0.458 25 I N 1.378 122.007 120.570 0.099 0.000 2.517 25 I HA 0.024 4.117 4.170 -0.127 0.000 0.285 25 I C -0.167 175.968 176.117 0.029 0.000 1.106 25 I CA -0.394 60.944 61.300 0.062 0.000 1.402 25 I CB 0.510 38.437 38.000 -0.121 0.000 1.399 25 I HN 0.136 nan 8.210 nan 0.000 0.535 26 D N 9.891 130.305 120.400 0.022 0.000 2.339 26 D HA 0.131 4.694 4.640 -0.127 0.000 0.256 26 D C -1.648 174.602 176.300 -0.083 0.000 1.214 26 D CA -2.171 51.846 54.000 0.028 0.000 0.877 26 D CB 1.394 42.248 40.800 0.091 0.000 1.111 26 D HN 0.201 nan 8.370 nan 0.000 0.478 27 P HA -0.066 nan 4.420 nan 0.000 0.221 27 P C 0.581 177.542 177.300 -0.565 0.000 1.145 27 P CA 0.925 63.811 63.100 -0.358 0.000 0.795 27 P CB -0.007 31.408 31.700 -0.474 0.000 0.775 28 F N -2.340 117.576 119.950 -0.057 0.000 2.749 28 F HA 0.157 4.622 4.527 -0.103 0.000 0.300 28 F C 1.958 177.723 175.800 -0.057 0.000 1.103 28 F CA -0.223 57.748 58.000 -0.048 0.000 1.342 28 F CB -0.730 38.254 39.000 -0.027 0.000 1.098 28 F HN -0.190 nan 8.300 nan 0.000 0.586 29 L N -0.128 121.102 121.223 0.012 0.000 1.961 29 L HA -0.114 4.149 4.340 -0.127 0.000 0.210 29 L C 1.034 177.869 176.870 -0.058 0.000 1.072 29 L CA 1.464 56.272 54.840 -0.054 0.000 0.749 29 L CB -0.374 41.555 42.059 -0.218 0.000 0.889 29 L HN 0.095 nan 8.230 nan 0.000 0.432 30 c N -1.965 116.578 118.600 -0.096 0.000 2.354 30 c HA 0.495 4.988 4.570 -0.127 0.000 0.381 30 c C 2.005 176.070 174.090 -0.041 0.000 1.240 30 c CA 0.039 56.334 56.329 -0.057 0.000 2.089 30 c CB 1.144 43.614 42.510 -0.067 0.000 2.234 30 c HN 0.624 nan 8.230 nan 0.000 0.544 31 T N -2.305 112.263 114.554 0.023 0.000 3.039 31 T HA 0.137 4.411 4.350 -0.127 0.000 0.250 31 T C 0.104 174.709 174.700 -0.158 0.000 1.052 31 T CA 0.841 62.941 62.100 0.001 0.000 1.125 31 T CB -0.203 68.751 68.868 0.145 0.000 0.908 31 T HN 0.771 nan 8.240 nan 0.000 0.473 32 H N -0.255 118.770 119.070 -0.075 0.000 2.679 32 H HA 0.750 5.235 4.556 -0.118 0.000 0.360 32 H C -1.337 173.959 175.328 -0.054 0.000 1.105 32 H CA -0.845 55.174 56.048 -0.047 0.000 1.196 32 H CB 2.155 31.895 29.762 -0.035 0.000 1.636 32 H HN 0.055 nan 8.280 nan 0.000 0.531 33 V N 4.130 124.074 119.914 0.049 0.000 2.540 33 V HA 0.364 4.408 4.120 -0.127 0.000 0.302 33 V C -0.150 175.971 176.094 0.046 0.000 1.035 33 V CA -0.614 61.691 62.300 0.009 0.000 0.873 33 V CB 1.708 33.515 31.823 -0.027 0.000 0.992 33 V HN 0.642 nan 8.190 nan 0.000 0.428 34 I N 4.451 124.991 120.570 -0.051 0.000 2.355 34 I HA 0.341 4.435 4.170 -0.127 0.000 0.288 34 I C -0.824 175.319 176.117 0.043 0.000 0.999 34 I CA -0.686 60.570 61.300 -0.073 0.000 1.163 34 I CB 1.342 39.042 38.000 -0.499 0.000 1.316 34 I HN 0.594 nan 8.210 nan 0.000 0.454 35 Y N 5.544 125.899 120.300 0.091 0.000 2.402 35 Y HA 0.156 4.631 4.550 -0.124 0.000 0.333 35 Y C 0.384 176.301 175.900 0.028 0.000 1.076 35 Y CA 0.651 58.835 58.100 0.140 0.000 1.299 35 Y CB 0.888 39.524 38.460 0.293 0.000 1.197 35 Y HN 0.469 nan 8.280 nan 0.000 0.517 36 S N 6.177 121.683 115.700 -0.324 0.000 2.478 36 S HA 0.632 5.026 4.470 -0.127 0.000 0.312 36 S C -1.433 172.920 174.600 -0.411 0.000 1.094 36 S CA -0.433 57.435 58.200 -0.553 0.000 1.081 36 S CB 0.281 62.946 63.200 -0.891 0.000 1.007 36 S HN 0.510 nan 8.310 nan 0.000 0.475 37 F N 1.333 121.372 119.950 0.148 0.000 2.603 37 F HA 0.723 5.176 4.527 -0.123 0.000 0.317 37 F C 0.470 176.458 175.800 0.314 0.000 1.066 37 F CA -0.921 57.191 58.000 0.187 0.000 0.941 37 F CB 1.387 40.406 39.000 0.032 0.000 1.291 37 F HN 0.595 nan 8.300 nan 0.000 0.472 38 A N 1.481 124.630 122.820 0.548 0.000 2.287 38 A HA 0.564 4.808 4.320 -0.127 0.000 0.273 38 A C -0.502 177.415 177.584 0.554 0.000 1.091 38 A CA -0.318 52.018 52.037 0.497 0.000 0.817 38 A CB 0.472 19.659 19.000 0.310 0.000 1.069 38 A HN 0.710 nan 8.150 nan 0.000 0.492 39 N N -0.823 118.178 118.700 0.502 0.000 2.432 39 N HA 0.609 5.272 4.740 -0.127 0.000 0.292 39 N C -1.203 174.416 175.510 0.182 0.000 1.193 39 N CA -0.589 52.724 53.050 0.438 0.000 0.878 39 N CB 0.968 39.611 38.487 0.259 0.000 1.252 39 N HN 0.481 nan 8.380 nan 0.000 0.520 40 I N 0.651 121.298 120.570 0.127 0.000 2.378 40 I HA 0.340 4.433 4.170 -0.127 0.000 0.291 40 I C -0.217 175.863 176.117 -0.062 0.000 0.992 40 I CA -0.540 60.741 61.300 -0.032 0.000 1.154 40 I CB 1.656 39.516 38.000 -0.233 0.000 1.315 40 I HN 0.236 nan 8.210 nan 0.000 0.448 41 S N 4.232 119.903 115.700 -0.049 0.000 2.548 41 S HA 0.383 4.777 4.470 -0.127 0.000 0.276 41 S C -0.307 174.269 174.600 -0.039 0.000 1.129 41 S CA -0.632 57.534 58.200 -0.057 0.000 0.931 41 S CB 0.955 64.131 63.200 -0.040 0.000 1.068 41 S HN 0.824 nan 8.310 nan 0.000 0.480 42 N N 3.446 122.117 118.700 -0.049 0.000 2.738 42 N HA -0.171 4.493 4.740 -0.127 0.000 0.249 42 N C -0.201 175.295 175.510 -0.022 0.000 1.047 42 N CA 0.537 53.567 53.050 -0.032 0.000 0.707 42 N CB -1.097 37.383 38.487 -0.011 0.000 0.937 42 N HN 0.721 nan 8.380 nan 0.000 0.545 43 N N -1.957 116.715 118.700 -0.046 0.000 2.690 43 N HA -0.213 4.450 4.740 -0.127 0.000 0.249 43 N C -0.749 174.805 175.510 0.073 0.000 1.125 43 N CA 1.706 54.740 53.050 -0.025 0.000 0.794 43 N CB -0.618 37.861 38.487 -0.014 0.000 1.152 43 N HN 0.725 nan 8.380 nan 0.000 0.571 44 E N 0.126 120.360 120.200 0.056 0.000 2.244 44 E HA 0.446 4.720 4.350 -0.127 0.000 0.266 44 E C 0.206 176.835 176.600 0.049 0.000 0.914 44 E CA -0.960 55.488 56.400 0.081 0.000 0.794 44 E CB 2.115 31.832 29.700 0.028 0.000 1.210 44 E HN 0.139 nan 8.360 nan 0.000 0.414 45 I N 1.650 122.217 120.570 -0.005 0.000 2.752 45 I HA -0.027 4.066 4.170 -0.127 0.000 0.287 45 I C -0.327 175.512 176.117 -0.465 0.000 1.188 45 I CA 1.040 62.242 61.300 -0.163 0.000 1.427 45 I CB 0.377 38.206 38.000 -0.285 0.000 1.365 45 I HN 0.528 nan 8.210 nan 0.000 0.585 46 D N 3.318 123.527 120.400 -0.319 0.000 2.665 46 D HA 0.326 4.890 4.640 -0.127 0.000 0.287 46 D C -0.868 175.517 176.300 0.142 0.000 1.266 46 D CA -0.095 53.807 54.000 -0.163 0.000 0.830 46 D CB 1.434 42.234 40.800 -0.001 0.000 1.356 46 D HN 0.622 nan 8.370 nan 0.000 0.437 47 T N -1.772 112.981 114.554 0.330 0.000 2.726 47 T HA 0.111 4.384 4.350 -0.127 0.000 0.294 47 T C 0.443 175.384 174.700 0.402 0.000 1.013 47 T CA -0.264 62.070 62.100 0.390 0.000 0.996 47 T CB 0.863 69.870 68.868 0.232 0.000 1.016 47 T HN 0.541 nan 8.240 nan 0.000 0.529 48 W N 0.246 121.704 121.300 0.263 0.000 3.705 48 W HA 0.210 4.793 4.660 -0.129 0.000 0.224 48 W C 0.304 176.982 176.519 0.265 0.000 0.882 48 W CA 0.113 57.623 57.345 0.275 0.000 2.321 48 W CB 0.047 29.721 29.460 0.357 0.000 1.107 48 W HN 0.675 nan 8.180 nan 0.000 0.692 49 E N 1.332 121.918 120.200 0.643 0.000 2.369 49 E HA -0.030 4.244 4.350 -0.127 0.000 0.255 49 E C 1.487 178.294 176.600 0.345 0.000 1.172 49 E CA 0.068 56.791 56.400 0.539 0.000 0.932 49 E CB 0.002 30.010 29.700 0.514 0.000 1.040 49 E HN 0.297 nan 8.360 nan 0.000 0.454 50 W N 2.193 123.623 121.300 0.217 0.000 2.355 50 W HA -0.154 4.437 4.660 -0.115 0.000 0.309 50 W C 0.802 177.386 176.519 0.109 0.000 1.206 50 W CA 1.229 58.660 57.345 0.143 0.000 1.284 50 W CB -1.134 28.410 29.460 0.140 0.000 1.145 50 W HN 0.400 nan 8.180 nan 0.000 0.502 51 N N 1.051 119.270 118.700 -0.801 0.000 2.322 51 N HA -0.065 4.599 4.740 -0.127 0.000 0.216 51 N C 0.505 175.765 175.510 -0.418 0.000 1.144 51 N CA 0.464 53.082 53.050 -0.720 0.000 0.830 51 N CB -0.763 36.995 38.487 -1.214 0.000 1.034 51 N HN -0.022 nan 8.380 nan 0.000 0.484 52 D N 0.824 121.035 120.400 -0.316 0.000 2.104 52 D HA -0.151 4.412 4.640 -0.127 0.000 0.194 52 D C 2.113 177.922 176.300 -0.819 0.000 0.994 52 D CA 1.556 55.258 54.000 -0.496 0.000 0.830 52 D CB -0.118 40.369 40.800 -0.521 0.000 0.959 52 D HN 0.278 nan 8.370 nan 0.000 0.452 53 V N -0.877 118.672 119.914 -0.608 0.000 2.380 53 V HA -0.267 3.777 4.120 -0.127 0.000 0.251 53 V C 2.214 178.149 176.094 -0.265 0.000 1.063 53 V CA 2.131 64.156 62.300 -0.457 0.000 1.055 53 V CB -1.486 30.242 31.823 -0.159 0.000 0.657 53 V HN 0.063 nan 8.190 nan 0.000 0.455 54 T N 0.855 115.270 114.554 -0.232 0.000 2.737 54 T HA 0.049 4.323 4.350 -0.127 0.000 0.265 54 T C 1.919 176.552 174.700 -0.112 0.000 1.038 54 T CA 1.847 63.859 62.100 -0.146 0.000 1.144 54 T CB -0.324 68.452 68.868 -0.153 0.000 0.866 54 T HN 0.394 nan 8.240 nan 0.000 0.434 55 L N -0.234 120.916 121.223 -0.121 0.000 2.056 55 L HA -0.088 4.175 4.340 -0.127 0.000 0.207 55 L C 2.557 179.434 176.870 0.012 0.000 1.078 55 L CA 1.327 56.178 54.840 0.019 0.000 0.749 55 L CB -0.663 41.508 42.059 0.187 0.000 0.901 55 L HN 0.258 nan 8.230 nan 0.000 0.433 56 Y N 0.443 120.582 120.300 -0.269 0.000 2.165 56 Y HA -0.307 4.161 4.550 -0.136 0.000 0.286 56 Y C 2.477 178.199 175.900 -0.298 0.000 1.155 56 Y CA 1.429 59.312 58.100 -0.362 0.000 1.164 56 Y CB -0.896 37.378 38.460 -0.310 0.000 0.978 56 Y HN 0.329 nan 8.280 nan 0.000 0.513 57 D N -0.944 119.445 120.400 -0.018 0.000 2.097 57 D HA -0.138 4.426 4.640 -0.127 0.000 0.195 57 D C 2.017 178.264 176.300 -0.088 0.000 0.989 57 D CA 1.977 55.939 54.000 -0.063 0.000 0.827 57 D CB -0.060 40.715 40.800 -0.041 0.000 0.966 57 D HN 0.181 nan 8.370 nan 0.000 0.456 58 T N 0.192 114.704 114.554 -0.069 0.000 2.720 58 T HA -0.159 4.115 4.350 -0.127 0.000 0.268 58 T C 1.847 176.487 174.700 -0.098 0.000 1.037 58 T CA 1.335 63.392 62.100 -0.073 0.000 1.144 58 T CB -0.413 68.429 68.868 -0.044 0.000 0.864 58 T HN 0.190 nan 8.240 nan 0.000 0.444 59 L N 1.286 122.446 121.223 -0.105 0.000 2.056 59 L HA 0.070 4.334 4.340 -0.127 0.000 0.207 59 L C 1.639 178.403 176.870 -0.176 0.000 1.078 59 L CA 1.810 56.570 54.840 -0.132 0.000 0.749 59 L CB -0.685 41.338 42.059 -0.060 0.000 0.901 59 L HN 0.172 nan 8.230 nan 0.000 0.433 60 N N -1.194 117.372 118.700 -0.224 0.000 2.515 60 N HA -0.101 4.562 4.740 -0.127 0.000 0.185 60 N C 1.348 176.750 175.510 -0.180 0.000 1.109 60 N CA 0.853 53.751 53.050 -0.253 0.000 0.903 60 N CB -0.020 38.254 38.487 -0.355 0.000 0.969 60 N HN 0.624 nan 8.380 nan 0.000 0.450 61 T N -1.177 113.291 114.554 -0.144 0.000 3.023 61 T HA 0.044 4.317 4.350 -0.127 0.000 0.266 61 T C 1.767 176.396 174.700 -0.119 0.000 1.093 61 T CA 0.289 62.320 62.100 -0.115 0.000 1.129 61 T CB -0.298 68.516 68.868 -0.091 0.000 0.899 61 T HN 0.116 nan 8.240 nan 0.000 0.491 62 L N 0.341 121.483 121.223 -0.136 0.000 2.129 62 L HA -0.126 4.138 4.340 -0.127 0.000 0.212 62 L C 2.753 179.516 176.870 -0.178 0.000 1.087 62 L CA 1.556 56.303 54.840 -0.155 0.000 0.757 62 L CB -0.604 41.351 42.059 -0.173 0.000 0.896 62 L HN 0.301 nan 8.230 nan 0.000 0.434 63 K N -0.181 120.119 120.400 -0.166 0.000 2.360 63 K HA -0.110 4.133 4.320 -0.127 0.000 0.201 63 K C 1.767 178.292 176.600 -0.125 0.000 1.046 63 K CA 0.702 56.893 56.287 -0.160 0.000 0.945 63 K CB -0.104 32.307 32.500 -0.148 0.000 0.750 63 K HN 0.303 nan 8.250 nan 0.000 0.464 64 N N 0.810 119.447 118.700 -0.104 0.000 2.188 64 N HA -0.116 4.547 4.740 -0.127 0.000 0.184 64 N C 1.361 176.838 175.510 -0.054 0.000 1.018 64 N CA 1.058 54.066 53.050 -0.070 0.000 0.858 64 N CB 0.036 38.489 38.487 -0.056 0.000 0.989 64 N HN 0.216 nan 8.380 nan 0.000 0.426 65 R N -0.115 120.341 120.500 -0.073 0.000 2.200 65 R HA 0.088 4.351 4.340 -0.127 0.000 0.208 65 R C 0.028 176.296 176.300 -0.054 0.000 1.033 65 R CA 0.356 56.443 56.100 -0.022 0.000 1.000 65 R CB -0.063 30.240 30.300 0.004 0.000 0.906 65 R HN 0.081 nan 8.270 nan 0.000 0.462 66 N N 0.241 118.819 118.700 -0.205 0.000 2.640 66 N HA 0.169 4.832 4.740 -0.127 0.000 0.262 66 N C -2.411 172.993 175.510 -0.176 0.000 1.174 66 N CA -2.006 50.874 53.050 -0.284 0.000 0.791 66 N CB 1.718 39.758 38.487 -0.746 0.000 1.279 66 N HN -0.259 nan 8.380 nan 0.000 0.535 67 P HA 0.044 nan 4.420 nan 0.000 0.219 67 P C 0.554 177.805 177.300 -0.082 0.000 1.150 67 P CA 0.932 63.988 63.100 -0.073 0.000 0.814 67 P CB 0.453 32.132 31.700 -0.034 0.000 0.787 68 N N -0.896 117.759 118.700 -0.075 0.000 2.512 68 N HA -0.014 4.650 4.740 -0.127 0.000 0.183 68 N C 0.567 175.992 175.510 -0.141 0.000 1.073 68 N CA 0.185 53.187 53.050 -0.081 0.000 0.911 68 N CB -0.485 37.979 38.487 -0.038 0.000 0.964 68 N HN 0.146 nan 8.380 nan 0.000 0.447 69 L N 1.641 122.755 121.223 -0.182 0.000 2.462 69 L HA 0.066 4.330 4.340 -0.127 0.000 0.272 69 L C -0.359 176.381 176.870 -0.216 0.000 1.166 69 L CA 0.182 54.887 54.840 -0.225 0.000 0.880 69 L CB 0.334 42.247 42.059 -0.243 0.000 1.142 69 L HN 0.004 nan 8.230 nan 0.000 0.473 70 K N 3.437 123.665 120.400 -0.287 0.000 2.156 70 K HA 0.515 4.759 4.320 -0.127 0.000 0.254 70 K C -0.176 176.366 176.600 -0.097 0.000 0.950 70 K CA -0.544 55.623 56.287 -0.200 0.000 0.849 70 K CB 1.884 34.240 32.500 -0.240 0.000 1.100 70 K HN 0.658 nan 8.250 nan 0.000 0.434 71 T N -0.888 113.670 114.554 0.006 0.000 2.908 71 T HA 0.770 5.043 4.350 -0.127 0.000 0.290 71 T C -0.437 174.437 174.700 0.290 0.000 1.034 71 T CA -0.871 61.299 62.100 0.117 0.000 1.010 71 T CB 1.004 69.892 68.868 0.032 0.000 1.068 71 T HN 0.244 nan 8.240 nan 0.000 0.481 72 L N 1.292 122.713 121.223 0.330 0.000 2.393 72 L HA 0.722 4.985 4.340 -0.127 0.000 0.260 72 L C -1.113 175.780 176.870 0.038 0.000 1.002 72 L CA -0.986 53.987 54.840 0.222 0.000 0.818 72 L CB 2.027 44.189 42.059 0.171 0.000 1.369 72 L HN 0.681 nan 8.230 nan 0.000 0.412 73 L N 0.603 121.630 121.223 -0.328 0.000 2.307 73 L HA 0.691 4.955 4.340 -0.127 0.000 0.284 73 L C -0.138 176.722 176.870 -0.016 0.000 1.023 73 L CA 0.226 54.799 54.840 -0.446 0.000 0.810 73 L CB 1.771 43.284 42.059 -0.910 0.000 1.231 73 L HN 0.584 nan 8.230 nan 0.000 0.423 74 S N 3.581 119.385 115.700 0.173 0.000 2.462 74 S HA 0.703 5.097 4.470 -0.127 0.000 0.294 74 S C -0.709 174.151 174.600 0.433 0.000 1.144 74 S CA -0.679 57.734 58.200 0.355 0.000 1.088 74 S CB 0.623 64.145 63.200 0.537 0.000 1.009 74 S HN 0.478 nan 8.310 nan 0.000 0.484 75 V N 3.645 123.756 119.914 0.329 0.000 2.481 75 V HA 0.965 5.008 4.120 -0.127 0.000 0.286 75 V C 1.165 177.291 176.094 0.053 0.000 1.042 75 V CA 0.206 62.633 62.300 0.212 0.000 0.928 75 V CB 0.129 32.101 31.823 0.249 0.000 0.986 75 V HN 1.255 nan 8.190 nan 0.000 0.462 76 G N 2.090 110.673 108.800 -0.361 0.000 2.545 76 G HA2 0.493 4.377 3.960 -0.127 0.000 0.211 76 G HA3 0.493 4.377 3.960 -0.127 0.000 0.211 76 G C 0.332 174.590 174.900 -1.071 0.000 1.167 76 G CA -0.059 44.637 45.100 -0.674 0.000 1.151 76 G HN 2.756 nan 8.290 nan 0.000 0.581 77 G N -2.152 105.825 108.800 -1.371 0.000 2.612 77 G HA2 0.080 3.963 3.960 -0.127 0.000 0.686 77 G HA3 0.080 3.963 3.960 -0.127 0.000 0.686 77 G C 0.737 175.193 174.900 -0.740 0.000 1.274 77 G CA 0.497 44.477 45.100 -1.868 0.000 0.849 77 G HN 1.369 nan 8.290 nan 0.000 0.595 78 W N -0.206 120.891 121.300 -0.337 0.000 2.409 78 W HA -0.033 4.550 4.660 -0.129 0.000 0.299 78 W C 1.905 178.362 176.519 -0.104 0.000 1.203 78 W CA 0.956 58.170 57.345 -0.218 0.000 1.298 78 W CB -0.278 29.074 29.460 -0.180 0.000 1.127 78 W HN 0.511 nan 8.180 nan 0.000 0.528 79 N N -0.051 118.762 118.700 0.188 0.000 2.471 79 N HA -0.062 4.601 4.740 -0.127 0.000 0.205 79 N C -0.945 174.725 175.510 0.267 0.000 1.251 79 N CA 0.446 53.600 53.050 0.172 0.000 0.843 79 N CB -0.350 38.204 38.487 0.112 0.000 1.044 79 N HN 0.151 nan 8.380 nan 0.000 0.461 80 Y N 0.186 120.515 120.300 0.049 0.000 2.350 80 Y HA 0.409 4.884 4.550 -0.126 0.000 0.338 80 Y C 0.458 176.346 175.900 -0.020 0.000 0.961 80 Y CA -1.011 57.123 58.100 0.057 0.000 1.100 80 Y CB 1.196 39.656 38.460 0.000 0.000 1.179 80 Y HN -0.040 nan 8.280 nan 0.000 0.454 81 G N 2.856 111.483 108.800 -0.288 0.000 2.305 81 G HA2 0.035 3.919 3.960 -0.127 0.000 0.243 81 G HA3 0.035 3.919 3.960 -0.127 0.000 0.243 81 G C 0.818 175.738 174.900 0.034 0.000 1.288 81 G CA 0.326 45.344 45.100 -0.138 0.000 0.901 81 G HN 0.796 nan 8.290 nan 0.000 0.516 82 S N 1.469 117.229 115.700 0.099 0.000 2.399 82 S HA -0.154 4.240 4.470 -0.127 0.000 0.231 82 S C 2.448 177.146 174.600 0.163 0.000 1.022 82 S CA 1.873 60.211 58.200 0.230 0.000 0.983 82 S CB -0.208 63.159 63.200 0.279 0.000 0.803 82 S HN 0.742 nan 8.310 nan 0.000 0.480 83 Q N 0.941 120.775 119.800 0.055 0.000 2.061 83 Q HA -0.152 4.112 4.340 -0.127 0.000 0.204 83 Q C 2.271 178.225 176.000 -0.077 0.000 0.984 83 Q CA 1.161 56.965 55.803 0.001 0.000 0.846 83 Q CB -0.618 28.097 28.738 -0.038 0.000 0.902 83 Q HN 0.559 nan 8.270 nan 0.000 0.421 84 R N -0.121 120.282 120.500 -0.162 0.000 2.080 84 R HA -0.100 4.164 4.340 -0.127 0.000 0.236 84 R C 2.279 178.411 176.300 -0.281 0.000 1.137 84 R CA 1.506 57.443 56.100 -0.272 0.000 0.943 84 R CB -0.445 29.556 30.300 -0.497 0.000 0.846 84 R HN 0.135 nan 8.270 nan 0.000 0.431 85 F N 0.988 120.730 119.950 -0.347 0.000 2.095 85 F HA -0.270 4.180 4.527 -0.129 0.000 0.298 85 F C 2.848 178.201 175.800 -0.745 0.000 1.104 85 F CA 1.874 59.428 58.000 -0.743 0.000 1.232 85 F CB -0.724 37.364 39.000 -1.519 0.000 0.987 85 F HN -0.012 nan 8.300 nan 0.000 0.475 86 S N -0.374 115.190 115.700 -0.227 0.000 2.387 86 S HA -0.213 4.181 4.470 -0.127 0.000 0.230 86 S C 2.256 176.839 174.600 -0.028 0.000 1.035 86 S CA 1.336 59.578 58.200 0.069 0.000 1.014 86 S CB -0.251 63.095 63.200 0.244 0.000 0.836 86 S HN 0.216 nan 8.310 nan 0.000 0.466 87 K N 0.339 120.676 120.400 -0.105 0.000 2.097 87 K HA 0.055 4.299 4.320 -0.127 0.000 0.205 87 K C 1.926 178.434 176.600 -0.154 0.000 1.050 87 K CA 0.919 57.133 56.287 -0.122 0.000 0.938 87 K CB -0.533 31.886 32.500 -0.135 0.000 0.718 87 K HN 0.408 nan 8.250 nan 0.000 0.442 88 I N 0.898 121.340 120.570 -0.213 0.000 2.617 88 I HA -0.129 3.965 4.170 -0.127 0.000 0.256 88 I C 2.102 178.132 176.117 -0.145 0.000 1.167 88 I CA 0.757 61.927 61.300 -0.217 0.000 1.469 88 I CB -0.285 37.479 38.000 -0.394 0.000 1.098 88 I HN 0.025 nan 8.210 nan 0.000 0.436 89 A N -0.552 122.199 122.820 -0.116 0.000 2.030 89 A HA -0.041 4.202 4.320 -0.127 0.000 0.215 89 A C 2.351 179.837 177.584 -0.163 0.000 1.164 89 A CA 1.181 53.202 52.037 -0.026 0.000 0.697 89 A CB -0.556 18.538 19.000 0.157 0.000 0.827 89 A HN 0.434 nan 8.150 nan 0.000 0.457 90 S N 0.234 115.740 115.700 -0.324 0.000 2.470 90 S HA 0.051 4.444 4.470 -0.127 0.000 0.225 90 S C 0.614 175.014 174.600 -0.334 0.000 1.006 90 S CA 0.157 57.943 58.200 -0.691 0.000 0.934 90 S CB -0.175 62.685 63.200 -0.565 0.000 0.778 90 S HN 0.557 nan 8.310 nan 0.000 0.517 91 K N 2.445 122.735 120.400 -0.183 0.000 2.281 91 K HA 0.303 4.546 4.320 -0.127 0.000 0.272 91 K C 1.047 177.606 176.600 -0.070 0.000 1.048 91 K CA 0.156 56.379 56.287 -0.105 0.000 0.898 91 K CB 1.265 33.715 32.500 -0.083 0.000 1.128 91 K HN 0.207 nan 8.250 nan 0.000 0.460 92 T N 0.229 114.754 114.554 -0.048 0.000 2.737 92 T HA -0.267 4.007 4.350 -0.127 0.000 0.269 92 T C 1.647 176.340 174.700 -0.011 0.000 1.040 92 T CA 1.468 63.556 62.100 -0.020 0.000 1.142 92 T CB -0.040 68.823 68.868 -0.008 0.000 0.861 92 T HN 0.469 nan 8.240 nan 0.000 0.456 93 Q N 0.420 120.211 119.800 -0.016 0.000 2.291 93 Q HA 0.141 4.404 4.340 -0.127 0.000 0.205 93 Q C 2.579 178.576 176.000 -0.005 0.000 0.970 93 Q CA 1.321 57.119 55.803 -0.009 0.000 0.876 93 Q CB -0.333 28.398 28.738 -0.012 0.000 0.935 93 Q HN 0.598 nan 8.270 nan 0.000 0.455 94 S N -0.813 114.878 115.700 -0.016 0.000 2.404 94 S HA 0.004 4.398 4.470 -0.127 0.000 0.223 94 S C 1.705 176.323 174.600 0.029 0.000 1.040 94 S CA 0.515 58.707 58.200 -0.014 0.000 0.957 94 S CB -0.007 63.160 63.200 -0.053 0.000 0.826 94 S HN 0.346 nan 8.310 nan 0.000 0.491 95 R N 1.659 122.175 120.500 0.028 0.000 2.080 95 R HA -0.046 4.218 4.340 -0.127 0.000 0.236 95 R C 2.447 178.813 176.300 0.110 0.000 1.137 95 R CA 1.514 57.670 56.100 0.092 0.000 0.943 95 R CB -0.279 30.055 30.300 0.058 0.000 0.846 95 R HN 0.223 nan 8.270 nan 0.000 0.431 96 R N -0.345 120.186 120.500 0.052 0.000 2.103 96 R HA -0.135 4.128 4.340 -0.127 0.000 0.242 96 R C 1.880 178.201 176.300 0.035 0.000 1.142 96 R CA 2.189 58.308 56.100 0.031 0.000 0.960 96 R CB -0.430 29.879 30.300 0.015 0.000 0.858 96 R HN 0.264 nan 8.270 nan 0.000 0.439 97 T N 0.603 115.188 114.554 0.051 0.000 2.746 97 T HA -0.147 4.126 4.350 -0.127 0.000 0.267 97 T C 1.229 175.978 174.700 0.082 0.000 1.039 97 T CA 1.387 63.518 62.100 0.051 0.000 1.142 97 T CB -0.316 68.578 68.868 0.043 0.000 0.866 97 T HN 0.284 nan 8.240 nan 0.000 0.444 98 F N 1.924 121.852 119.950 -0.036 0.000 2.051 98 F HA -0.036 4.415 4.527 -0.127 0.000 0.296 98 F C 1.939 177.732 175.800 -0.012 0.000 1.122 98 F CA 0.910 58.883 58.000 -0.045 0.000 1.201 98 F CB -0.771 38.189 39.000 -0.068 0.000 0.978 98 F HN 0.104 nan 8.300 nan 0.000 0.472 99 I N 0.457 120.907 120.570 -0.199 0.000 2.113 99 I HA -0.376 3.717 4.170 -0.127 0.000 0.242 99 I C 2.469 178.491 176.117 -0.158 0.000 1.064 99 I CA 1.619 62.762 61.300 -0.263 0.000 1.320 99 I CB -0.672 37.263 38.000 -0.110 0.000 1.028 99 I HN 0.065 nan 8.210 nan 0.000 0.406 100 K N 0.757 121.117 120.400 -0.067 0.000 2.281 100 K HA -0.133 4.111 4.320 -0.127 0.000 0.203 100 K C 2.187 178.781 176.600 -0.010 0.000 1.046 100 K CA 1.741 58.018 56.287 -0.017 0.000 0.938 100 K CB -0.362 32.140 32.500 0.002 0.000 0.737 100 K HN 0.487 nan 8.250 nan 0.000 0.458 101 S N -0.671 115.001 115.700 -0.046 0.000 2.528 101 S HA 0.007 4.401 4.470 -0.127 0.000 0.219 101 S C 1.954 176.555 174.600 0.003 0.000 0.985 101 S CA 0.206 58.400 58.200 -0.010 0.000 0.914 101 S CB 0.076 63.268 63.200 -0.014 0.000 0.776 101 S HN -0.061 nan 8.310 nan 0.000 0.526 102 V N 2.798 122.682 119.914 -0.050 0.000 2.302 102 V HA 0.047 4.091 4.120 -0.127 0.000 0.243 102 V C -0.465 175.694 176.094 0.110 0.000 1.036 102 V CA 1.316 63.628 62.300 0.020 0.000 1.020 102 V CB -1.387 30.416 31.823 -0.034 0.000 0.657 102 V HN 0.350 nan 8.190 nan 0.000 0.453 103 P HA -0.112 nan 4.420 nan 0.000 0.214 103 P C -1.383 175.939 177.300 0.036 0.000 1.163 103 P CA 2.026 65.129 63.100 0.005 0.000 0.889 103 P CB -1.317 30.394 31.700 0.019 0.000 0.790 104 P HA -0.191 nan 4.420 nan 0.000 0.216 104 P C 1.539 178.907 177.300 0.112 0.000 1.153 104 P CA 1.221 64.362 63.100 0.068 0.000 0.858 104 P CB -0.514 31.236 31.700 0.084 0.000 0.789 105 F N -0.554 119.414 119.950 0.030 0.000 2.146 105 F HA -0.145 4.312 4.527 -0.117 0.000 0.298 105 F C 1.890 177.772 175.800 0.136 0.000 1.096 105 F CA 1.234 59.293 58.000 0.099 0.000 1.275 105 F CB -0.736 38.349 39.000 0.142 0.000 1.008 105 F HN -0.250 nan 8.300 nan 0.000 0.480 106 L N 0.132 121.509 121.223 0.258 0.000 2.027 106 L HA -0.153 4.111 4.340 -0.127 0.000 0.206 106 L C 2.480 179.397 176.870 0.077 0.000 1.074 106 L CA 1.540 56.495 54.840 0.192 0.000 0.745 106 L CB -1.245 40.871 42.059 0.095 0.000 0.898 106 L HN -0.024 nan 8.230 nan 0.000 0.433 107 R N -0.901 119.595 120.500 -0.005 0.000 2.083 107 R HA -0.131 4.133 4.340 -0.127 0.000 0.237 107 R C 2.270 178.497 176.300 -0.121 0.000 1.137 107 R CA 1.919 57.984 56.100 -0.058 0.000 0.951 107 R CB -1.008 29.258 30.300 -0.057 0.000 0.851 107 R HN 0.335 nan 8.270 nan 0.000 0.434 108 T N 0.056 114.485 114.554 -0.208 0.000 2.652 108 T HA -0.137 4.137 4.350 -0.127 0.000 0.267 108 T C 1.126 175.574 174.700 -0.420 0.000 1.039 108 T CA 1.573 63.444 62.100 -0.381 0.000 1.153 108 T CB -0.312 68.167 68.868 -0.647 0.000 0.863 108 T HN 0.384 nan 8.240 nan 0.000 0.428 109 H N 0.267 119.245 119.070 -0.152 0.000 2.533 109 H HA 0.338 4.811 4.556 -0.138 0.000 0.271 109 H C 1.756 176.932 175.328 -0.252 0.000 1.000 109 H CA 0.434 56.395 56.048 -0.145 0.000 1.149 109 H CB -0.337 29.382 29.762 -0.072 0.000 1.375 109 H HN 0.548 nan 8.280 nan 0.000 0.582 110 G N 1.114 109.843 108.800 -0.117 0.000 2.221 110 G HA2 -0.285 3.599 3.960 -0.127 0.000 0.265 110 G HA3 -0.285 3.599 3.960 -0.127 0.000 0.265 110 G C -0.256 174.484 174.900 -0.267 0.000 1.041 110 G CA -0.099 44.892 45.100 -0.183 0.000 0.807 110 G HN 0.216 nan 8.290 nan 0.000 0.502 111 F N -0.145 119.744 119.950 -0.101 0.000 2.370 111 F HA 0.418 4.907 4.527 -0.063 0.000 0.324 111 F C 1.440 177.192 175.800 -0.081 0.000 1.116 111 F CA -0.454 57.491 58.000 -0.093 0.000 1.123 111 F CB 0.850 39.795 39.000 -0.092 0.000 1.238 111 F HN 0.032 nan 8.300 nan 0.000 0.536 112 D N 0.503 121.001 120.400 0.163 0.000 2.360 112 D HA 0.232 4.796 4.640 -0.127 0.000 0.210 112 D C 0.667 176.996 176.300 0.049 0.000 1.047 112 D CA 0.480 54.518 54.000 0.064 0.000 0.854 112 D CB 0.810 41.637 40.800 0.046 0.000 0.936 112 D HN 0.627 nan 8.370 nan 0.000 0.514 113 G N 0.564 109.417 108.800 0.087 0.000 2.506 113 G HA2 0.429 4.312 3.960 -0.127 0.000 0.292 113 G HA3 0.429 4.312 3.960 -0.127 0.000 0.292 113 G C -2.259 172.684 174.900 0.072 0.000 1.425 113 G CA -0.732 44.399 45.100 0.052 0.000 0.788 113 G HN 0.050 nan 8.290 nan 0.000 0.490 114 L N 0.047 121.362 121.223 0.154 0.000 2.346 114 L HA 0.849 5.112 4.340 -0.127 0.000 0.274 114 L C -1.255 175.696 176.870 0.134 0.000 1.007 114 L CA -0.644 54.289 54.840 0.156 0.000 0.818 114 L CB 2.278 44.497 42.059 0.267 0.000 1.284 114 L HN 0.556 nan 8.230 nan 0.000 0.424 115 D N 3.430 123.909 120.400 0.132 0.000 2.344 115 D HA 0.388 4.952 4.640 -0.127 0.000 0.239 115 D C -1.178 175.236 176.300 0.190 0.000 1.064 115 D CA -0.125 53.959 54.000 0.139 0.000 0.829 115 D CB 1.031 41.944 40.800 0.188 0.000 1.129 115 D HN 0.538 nan 8.370 nan 0.000 0.506 116 L N 3.259 124.570 121.223 0.147 0.000 2.283 116 L HA 0.544 4.808 4.340 -0.127 0.000 0.287 116 L C 0.287 177.219 176.870 0.103 0.000 1.073 116 L CA -0.641 54.282 54.840 0.139 0.000 0.822 116 L CB 1.281 43.403 42.059 0.105 0.000 1.186 116 L HN 0.551 nan 8.230 nan 0.000 0.436 117 A N 4.344 127.202 122.820 0.063 0.000 3.215 117 A HA 0.160 4.404 4.320 -0.127 0.000 0.320 117 A C -0.781 176.692 177.584 -0.185 0.000 1.084 117 A CA -0.458 51.560 52.037 -0.032 0.000 0.969 117 A CB -0.115 18.894 19.000 0.015 0.000 1.064 117 A HN 0.715 nan 8.150 nan 0.000 0.513 118 W N 3.066 124.112 121.300 -0.422 0.000 2.481 118 W HA 0.518 5.101 4.660 -0.128 0.000 0.320 118 W C -1.439 174.938 176.519 -0.237 0.000 1.209 118 W CA -0.964 56.035 57.345 -0.577 0.000 1.400 118 W CB 0.137 29.084 29.460 -0.855 0.000 1.361 118 W HN 0.349 nan 8.180 nan 0.000 0.456 119 L N 8.007 129.283 121.223 0.087 0.000 2.324 119 L HA 0.443 4.707 4.340 -0.127 0.000 0.274 119 L C -0.760 175.994 176.870 -0.193 0.000 1.012 119 L CA -0.397 54.357 54.840 -0.143 0.000 0.859 119 L CB 0.196 41.685 42.059 -0.949 0.000 1.224 119 L HN 0.318 nan 8.230 nan 0.000 0.429 120 W N 2.920 124.275 121.300 0.092 0.000 3.031 120 W HA 0.508 5.091 4.660 -0.128 0.000 0.337 120 W C -2.559 173.783 176.519 -0.295 0.000 1.187 120 W CA -2.235 55.064 57.345 -0.078 0.000 1.166 120 W CB 1.650 31.098 29.460 -0.020 0.000 1.437 120 W HN 0.134 nan 8.180 nan 0.000 0.551 121 P HA 0.190 nan 4.420 nan 0.000 0.275 121 P C 0.298 177.435 177.300 -0.271 0.000 1.227 121 P CA 0.034 62.714 63.100 -0.701 0.000 0.781 121 P CB 0.689 31.669 31.700 -1.201 0.000 0.906 122 G N 1.926 110.631 108.800 -0.158 0.000 2.588 122 G HA2 0.107 3.991 3.960 -0.127 0.000 0.281 122 G HA3 0.107 3.991 3.960 -0.127 0.000 0.281 122 G C 0.724 175.535 174.900 -0.149 0.000 1.236 122 G CA -0.668 44.365 45.100 -0.111 0.000 0.969 122 G HN 0.696 nan 8.290 nan 0.000 0.504 123 W N -0.514 120.744 121.300 -0.070 0.000 2.425 123 W HA -0.021 4.563 4.660 -0.127 0.000 0.277 123 W C 1.548 178.012 176.519 -0.091 0.000 1.231 123 W CA 0.337 57.631 57.345 -0.085 0.000 1.248 123 W CB -0.372 29.055 29.460 -0.056 0.000 1.117 123 W HN 0.435 nan 8.180 nan 0.000 0.568 124 R N 0.779 120.846 120.500 -0.721 0.000 2.189 124 R HA -0.062 4.202 4.340 -0.127 0.000 0.218 124 R C 1.400 177.513 176.300 -0.312 0.000 1.074 124 R CA 1.277 57.020 56.100 -0.595 0.000 0.991 124 R CB -0.271 29.599 30.300 -0.717 0.000 0.883 124 R HN 0.197 nan 8.270 nan 0.000 0.457 125 D N 0.658 120.909 120.400 -0.248 0.000 2.333 125 D HA -0.079 4.484 4.640 -0.127 0.000 0.208 125 D C 1.591 177.714 176.300 -0.294 0.000 0.984 125 D CA 0.399 54.295 54.000 -0.173 0.000 0.873 125 D CB 0.155 40.862 40.800 -0.155 0.000 0.935 125 D HN 0.184 nan 8.370 nan 0.000 0.521 126 K N 1.716 121.933 120.400 -0.304 0.000 2.034 126 K HA -0.215 4.029 4.320 -0.127 0.000 0.214 126 K C 2.131 178.590 176.600 -0.234 0.000 1.051 126 K CA 1.069 57.179 56.287 -0.296 0.000 0.931 126 K CB 0.056 32.444 32.500 -0.185 0.000 0.715 126 K HN -0.072 nan 8.250 nan 0.000 0.446 127 R N -0.260 120.091 120.500 -0.248 0.000 2.091 127 R HA -0.161 4.103 4.340 -0.127 0.000 0.238 127 R C 2.144 178.356 176.300 -0.147 0.000 1.136 127 R CA 1.781 57.746 56.100 -0.225 0.000 0.959 127 R CB -0.308 29.801 30.300 -0.319 0.000 0.856 127 R HN 0.487 nan 8.270 nan 0.000 0.437 128 H N 0.192 119.251 119.070 -0.018 0.000 2.462 128 H HA -0.076 4.403 4.556 -0.127 0.000 0.292 128 H C 2.039 177.414 175.328 0.079 0.000 1.049 128 H CA 0.685 56.763 56.048 0.050 0.000 1.334 128 H CB -0.235 29.597 29.762 0.117 0.000 1.404 128 H HN 0.212 nan 8.280 nan 0.000 0.544 129 L N 0.542 121.792 121.223 0.044 0.000 2.027 129 L HA -0.161 4.103 4.340 -0.127 0.000 0.206 129 L C 2.012 178.898 176.870 0.026 0.000 1.074 129 L CA 1.479 56.313 54.840 -0.010 0.000 0.745 129 L CB -0.427 41.403 42.059 -0.382 0.000 0.898 129 L HN 0.214 nan 8.230 nan 0.000 0.433 130 T N -0.768 113.776 114.554 -0.016 0.000 2.699 130 T HA -0.214 4.060 4.350 -0.127 0.000 0.268 130 T C 1.718 176.441 174.700 0.039 0.000 1.036 130 T CA 2.096 64.207 62.100 0.019 0.000 1.147 130 T CB -0.415 68.452 68.868 -0.001 0.000 0.862 130 T HN 0.420 nan 8.240 nan 0.000 0.446 131 T N 2.102 116.693 114.554 0.062 0.000 2.777 131 T HA 0.001 4.275 4.350 -0.127 0.000 0.266 131 T C 1.895 176.620 174.700 0.042 0.000 1.040 131 T CA 0.813 62.947 62.100 0.056 0.000 1.141 131 T CB -0.450 68.484 68.868 0.110 0.000 0.868 131 T HN 0.147 nan 8.240 nan 0.000 0.444 132 L N 1.651 122.934 121.223 0.100 0.000 1.989 132 L HA -0.063 4.201 4.340 -0.127 0.000 0.211 132 L C 2.442 179.333 176.870 0.035 0.000 1.071 132 L CA 1.670 56.581 54.840 0.118 0.000 0.749 132 L CB -0.957 41.241 42.059 0.232 0.000 0.890 132 L HN 0.079 nan 8.230 nan 0.000 0.431 133 V N -0.155 119.777 119.914 0.030 0.000 2.392 133 V HA -0.339 3.705 4.120 -0.127 0.000 0.249 133 V C 2.693 178.690 176.094 -0.161 0.000 1.059 133 V CA 2.279 64.563 62.300 -0.027 0.000 1.051 133 V CB -0.798 31.048 31.823 0.037 0.000 0.658 133 V HN 0.516 nan 8.190 nan 0.000 0.455 134 K N -0.201 120.067 120.400 -0.220 0.000 2.031 134 K HA -0.149 4.095 4.320 -0.127 0.000 0.205 134 K C 2.206 178.606 176.600 -0.333 0.000 1.049 134 K CA 1.479 57.474 56.287 -0.486 0.000 0.939 134 K CB -0.082 32.222 32.500 -0.326 0.000 0.717 134 K HN 0.528 nan 8.250 nan 0.000 0.438 135 E N 0.085 120.173 120.200 -0.187 0.000 2.150 135 E HA -0.205 4.069 4.350 -0.127 0.000 0.193 135 E C 1.880 178.365 176.600 -0.192 0.000 0.985 135 E CA 1.138 57.452 56.400 -0.143 0.000 0.814 135 E CB -0.016 29.642 29.700 -0.070 0.000 0.752 135 E HN 0.216 nan 8.360 nan 0.000 0.466 136 M N 1.222 120.673 119.600 -0.248 0.000 2.132 136 M HA -0.157 4.246 4.480 -0.127 0.000 0.263 136 M C 2.011 177.910 176.300 -0.668 0.000 1.065 136 M CA 1.607 56.642 55.300 -0.442 0.000 1.122 136 M CB 0.052 32.404 32.600 -0.412 0.000 1.365 136 M HN -0.218 nan 8.290 nan 0.000 0.411 137 K N 0.296 120.429 120.400 -0.446 0.000 2.097 137 K HA 0.057 4.301 4.320 -0.127 0.000 0.205 137 K C 1.784 178.298 176.600 -0.143 0.000 1.050 137 K CA 1.791 57.901 56.287 -0.294 0.000 0.938 137 K CB -0.788 31.630 32.500 -0.137 0.000 0.718 137 K HN 0.380 nan 8.250 nan 0.000 0.442 138 A N 0.486 123.217 122.820 -0.149 0.000 1.902 138 A HA -0.179 4.065 4.320 -0.127 0.000 0.217 138 A C 2.145 179.718 177.584 -0.018 0.000 1.181 138 A CA 2.026 54.023 52.037 -0.066 0.000 0.623 138 A CB -0.675 18.275 19.000 -0.083 0.000 0.818 138 A HN 0.502 nan 8.150 nan 0.000 0.443 139 E N -0.813 119.358 120.200 -0.049 0.000 2.106 139 E HA -0.112 4.162 4.350 -0.127 0.000 0.192 139 E C 1.556 178.288 176.600 0.220 0.000 0.984 139 E CA 1.077 57.505 56.400 0.047 0.000 0.806 139 E CB -0.356 29.355 29.700 0.019 0.000 0.750 139 E HN 0.499 nan 8.360 nan 0.000 0.458 140 F N -0.093 119.848 119.950 -0.015 0.000 2.171 140 F HA -0.096 4.359 4.527 -0.119 0.000 0.300 140 F C 2.275 178.078 175.800 0.006 0.000 1.090 140 F CA 0.602 58.600 58.000 -0.003 0.000 1.293 140 F CB -1.000 38.002 39.000 0.003 0.000 1.013 140 F HN -0.014 nan 8.300 nan 0.000 0.486 141 V N -0.248 119.785 119.914 0.198 0.000 2.427 141 V HA -0.241 3.802 4.120 -0.127 0.000 0.248 141 V C 2.543 178.686 176.094 0.083 0.000 1.051 141 V CA 1.752 64.122 62.300 0.117 0.000 1.048 141 V CB -0.597 31.277 31.823 0.085 0.000 0.666 141 V HN 0.149 nan 8.190 nan 0.000 0.456 142 R N -0.118 120.428 120.500 0.078 0.000 2.090 142 R HA -0.121 4.142 4.340 -0.127 0.000 0.228 142 R C 2.409 178.741 176.300 0.053 0.000 1.110 142 R CA 1.236 57.369 56.100 0.055 0.000 0.973 142 R CB -0.212 30.115 30.300 0.045 0.000 0.869 142 R HN 0.485 nan 8.270 nan 0.000 0.440 143 E N 0.136 120.378 120.200 0.071 0.000 2.150 143 E HA -0.130 4.143 4.350 -0.127 0.000 0.193 143 E C 1.469 178.084 176.600 0.024 0.000 0.985 143 E CA 1.107 57.534 56.400 0.045 0.000 0.814 143 E CB 0.038 29.766 29.700 0.046 0.000 0.752 143 E HN 0.422 nan 8.360 nan 0.000 0.466 144 A N 0.792 123.632 122.820 0.032 0.000 2.125 144 A HA -0.172 4.072 4.320 -0.127 0.000 0.219 144 A C 1.965 179.559 177.584 0.017 0.000 1.156 144 A CA 0.963 53.011 52.037 0.019 0.000 0.671 144 A CB -0.389 18.629 19.000 0.029 0.000 0.794 144 A HN 0.292 nan 8.150 nan 0.000 0.459 145 Q N -0.703 119.110 119.800 0.021 0.000 2.291 145 Q HA -0.063 4.201 4.340 -0.127 0.000 0.206 145 Q C 1.940 177.947 176.000 0.011 0.000 0.976 145 Q CA 1.012 56.825 55.803 0.017 0.000 0.875 145 Q CB -0.314 28.436 28.738 0.019 0.000 0.927 145 Q HN 0.690 nan 8.270 nan 0.000 0.450 146 A N -0.005 122.820 122.820 0.008 0.000 2.252 146 A HA 0.254 4.497 4.320 -0.127 0.000 0.207 146 A C 1.353 178.936 177.584 -0.002 0.000 1.194 146 A CA 0.748 52.786 52.037 0.002 0.000 0.809 146 A CB -0.459 18.541 19.000 -0.000 0.000 0.814 146 A HN 0.445 nan 8.150 nan 0.000 0.482 147 G N -0.862 107.938 108.800 -0.000 0.000 2.132 147 G HA2 -0.200 3.684 3.960 -0.127 0.000 0.234 147 G HA3 -0.200 3.684 3.960 -0.127 0.000 0.234 147 G C 0.330 175.225 174.900 -0.008 0.000 0.989 147 G CA 0.618 45.717 45.100 -0.003 0.000 0.676 147 G HN 1.391 nan 8.290 nan 0.000 0.522 148 T N -2.312 112.236 114.554 -0.011 0.000 2.952 148 T HA 0.673 4.946 4.350 -0.127 0.000 0.286 148 T C 0.021 174.712 174.700 -0.016 0.000 1.024 148 T CA -0.236 61.853 62.100 -0.019 0.000 1.029 148 T CB 2.580 71.430 68.868 -0.029 0.000 1.094 148 T HN 0.376 nan 8.240 nan 0.000 0.515 149 E N 0.957 121.145 120.200 -0.019 0.000 2.324 149 E HA 0.045 4.319 4.350 -0.127 0.000 0.271 149 E C 0.140 176.729 176.600 -0.018 0.000 1.028 149 E CA -0.278 56.115 56.400 -0.012 0.000 0.890 149 E CB 0.482 30.175 29.700 -0.012 0.000 1.004 149 E HN 0.576 nan 8.360 nan 0.000 0.431 150 Q N 3.645 123.445 119.800 0.000 0.000 2.304 150 Q HA -0.049 4.215 4.340 -0.127 0.000 0.315 150 Q C -0.463 175.519 176.000 -0.030 0.000 1.075 150 Q CA 0.070 55.875 55.803 0.003 0.000 0.988 150 Q CB 0.477 29.246 28.738 0.052 0.000 1.146 150 Q HN 0.567 nan 8.270 nan 0.000 0.383 151 L N 4.015 125.154 121.223 -0.139 0.000 2.467 151 L HA 0.101 4.365 4.340 -0.127 0.000 0.270 151 L C 0.091 176.947 176.870 -0.024 0.000 1.205 151 L CA -0.116 54.576 54.840 -0.247 0.000 0.828 151 L CB 0.192 41.759 42.059 -0.821 0.000 1.101 151 L HN 0.556 nan 8.230 nan 0.000 0.479 152 L N 2.713 123.967 121.223 0.052 0.000 2.421 152 L HA 0.466 4.729 4.340 -0.127 0.000 0.263 152 L C -0.511 176.496 176.870 0.229 0.000 1.122 152 L CA -0.492 54.444 54.840 0.160 0.000 0.804 152 L CB 1.379 43.554 42.059 0.194 0.000 1.150 152 L HN 0.365 nan 8.230 nan 0.000 0.457 153 L N 1.776 123.097 121.223 0.164 0.000 2.439 153 L HA 0.607 4.871 4.340 -0.127 0.000 0.270 153 L C -0.389 176.410 176.870 -0.118 0.000 0.972 153 L CA 0.157 55.072 54.840 0.126 0.000 0.836 153 L CB 1.762 43.894 42.059 0.122 0.000 1.255 153 L HN 0.722 nan 8.230 nan 0.000 0.404 154 S N 3.310 118.890 115.700 -0.201 0.000 2.740 154 S HA 1.058 5.452 4.470 -0.127 0.000 0.300 154 S C -0.678 173.836 174.600 -0.143 0.000 1.147 154 S CA -0.301 57.657 58.200 -0.402 0.000 0.871 154 S CB 1.811 64.395 63.200 -1.028 0.000 1.173 154 S HN 1.318 nan 8.310 nan 0.000 0.510 155 A N -0.215 122.547 122.820 -0.096 0.000 2.574 155 A HA 0.863 5.107 4.320 -0.127 0.000 0.297 155 A C -0.711 176.926 177.584 0.088 0.000 1.062 155 A CA -0.493 51.567 52.037 0.038 0.000 0.686 155 A CB 1.164 20.193 19.000 0.049 0.000 1.285 155 A HN 1.768 nan 8.150 nan 0.000 0.403 156 A N 1.183 124.078 122.820 0.125 0.000 2.260 156 A HA 0.639 4.882 4.320 -0.127 0.000 0.308 156 A C -0.635 176.964 177.584 0.024 0.000 1.254 156 A CA -0.362 51.749 52.037 0.123 0.000 0.874 156 A CB 0.295 19.382 19.000 0.145 0.000 1.153 156 A HN 1.316 nan 8.150 nan 0.000 0.527 157 V N 3.021 122.885 119.914 -0.082 0.000 2.409 157 V HA 0.416 4.460 4.120 -0.127 0.000 0.291 157 V C 0.903 176.789 176.094 -0.347 0.000 1.020 157 V CA -0.214 61.878 62.300 -0.347 0.000 0.848 157 V CB 1.544 33.105 31.823 -0.437 0.000 0.990 157 V HN 1.075 nan 8.190 nan 0.000 0.430 158 T N 3.097 117.375 114.554 -0.461 0.000 2.795 158 T HA 0.354 4.627 4.350 -0.127 0.000 0.314 158 T C 0.975 175.408 174.700 -0.445 0.000 1.069 158 T CA 0.591 62.383 62.100 -0.513 0.000 1.071 158 T CB 1.283 69.516 68.868 -1.058 0.000 0.988 158 T HN 0.960 nan 8.240 nan 0.000 0.543 159 A N 1.564 124.157 122.820 -0.378 0.000 2.469 159 A HA 0.571 4.814 4.320 -0.127 0.000 0.245 159 A C 1.218 178.784 177.584 -0.029 0.000 1.221 159 A CA 0.229 52.152 52.037 -0.189 0.000 0.946 159 A CB -0.208 18.693 19.000 -0.165 0.000 1.049 159 A HN 1.124 nan 8.150 nan 0.000 0.529 160 G N -0.108 108.616 108.800 -0.127 0.000 2.380 160 G HA2 0.312 4.195 3.960 -0.127 0.000 0.262 160 G HA3 0.312 4.195 3.960 -0.127 0.000 0.262 160 G C 0.726 175.615 174.900 -0.018 0.000 1.243 160 G CA -0.157 44.963 45.100 0.032 0.000 0.865 160 G HN 0.261 nan 8.290 nan 0.000 0.513 161 K N 1.962 122.375 120.400 0.021 0.000 2.059 161 K HA -0.165 4.079 4.320 -0.127 0.000 0.212 161 K C 2.269 178.823 176.600 -0.077 0.000 1.050 161 K CA 1.364 57.590 56.287 -0.102 0.000 0.927 161 K CB -0.175 32.093 32.500 -0.386 0.000 0.714 161 K HN 0.648 nan 8.250 nan 0.000 0.447 162 I N 0.671 121.196 120.570 -0.075 0.000 2.286 162 I HA -0.266 3.828 4.170 -0.127 0.000 0.248 162 I C 2.473 178.558 176.117 -0.054 0.000 1.115 162 I CA 1.111 62.379 61.300 -0.053 0.000 1.392 162 I CB -0.331 37.650 38.000 -0.031 0.000 1.065 162 I HN 0.233 nan 8.210 nan 0.000 0.418 163 A N 0.997 123.746 122.820 -0.119 0.000 1.902 163 A HA -0.167 4.077 4.320 -0.127 0.000 0.217 163 A C 2.287 179.827 177.584 -0.074 0.000 1.181 163 A CA 1.489 53.406 52.037 -0.201 0.000 0.623 163 A CB -0.733 17.967 19.000 -0.500 0.000 0.818 163 A HN 0.364 nan 8.150 nan 0.000 0.443 164 I N -0.209 120.328 120.570 -0.056 0.000 2.202 164 I HA -0.215 3.879 4.170 -0.127 0.000 0.242 164 I C 1.816 178.003 176.117 0.117 0.000 1.091 164 I CA 1.451 62.767 61.300 0.027 0.000 1.368 164 I CB -0.348 37.662 38.000 0.015 0.000 1.058 164 I HN 0.238 nan 8.210 nan 0.000 0.410 165 D N 0.338 120.793 120.400 0.092 0.000 2.178 165 D HA -0.159 4.404 4.640 -0.127 0.000 0.202 165 D C 2.222 178.552 176.300 0.050 0.000 0.974 165 D CA 0.888 54.934 54.000 0.077 0.000 0.841 165 D CB -0.235 40.606 40.800 0.069 0.000 0.953 165 D HN 0.223 nan 8.370 nan 0.000 0.478 166 R N -0.077 120.451 120.500 0.046 0.000 2.070 166 R HA -0.068 4.196 4.340 -0.127 0.000 0.233 166 R C 1.644 177.951 176.300 0.013 0.000 1.137 166 R CA 1.591 57.725 56.100 0.057 0.000 0.945 166 R CB -0.085 30.251 30.300 0.059 0.000 0.845 166 R HN 0.192 nan 8.270 nan 0.000 0.430 167 G N -1.838 106.928 108.800 -0.056 0.000 3.695 167 G HA2 0.147 4.030 3.960 -0.127 0.000 0.277 167 G HA3 0.147 4.030 3.960 -0.127 0.000 0.277 167 G C -0.757 173.801 174.900 -0.569 0.000 1.001 167 G CA -0.296 44.614 45.100 -0.317 0.000 0.837 167 G HN 0.116 nan 8.290 nan 0.000 0.492 168 Y N 0.313 120.523 120.300 -0.150 0.000 2.361 168 Y HA 0.381 4.854 4.550 -0.128 0.000 0.337 168 Y C -0.782 175.053 175.900 -0.109 0.000 0.965 168 Y CA -1.283 56.730 58.100 -0.146 0.000 1.091 168 Y CB 2.318 40.691 38.460 -0.145 0.000 1.182 168 Y HN -0.077 nan 8.280 nan 0.000 0.450 169 D N 4.475 124.885 120.400 0.017 0.000 2.741 169 D HA 0.130 4.693 4.640 -0.127 0.000 0.233 169 D C 1.266 177.571 176.300 0.007 0.000 1.160 169 D CA 0.193 54.190 54.000 -0.005 0.000 1.003 169 D CB 0.138 40.922 40.800 -0.026 0.000 1.064 169 D HN 0.477 nan 8.370 nan 0.000 0.503 170 I N 1.478 122.050 120.570 0.003 0.000 2.121 170 I HA -0.379 3.715 4.170 -0.127 0.000 0.243 170 I C 2.300 178.389 176.117 -0.047 0.000 1.047 170 I CA 1.359 62.640 61.300 -0.032 0.000 1.308 170 I CB -1.419 36.526 38.000 -0.091 0.000 1.015 170 I HN 0.291 nan 8.210 nan 0.000 0.410 171 A N -0.001 122.782 122.820 -0.061 0.000 1.917 171 A HA -0.240 4.004 4.320 -0.127 0.000 0.219 171 A C 2.245 179.794 177.584 -0.058 0.000 1.182 171 A CA 1.603 53.603 52.037 -0.063 0.000 0.633 171 A CB -0.507 18.454 19.000 -0.064 0.000 0.819 171 A HN 0.530 nan 8.150 nan 0.000 0.448 172 Q N -0.380 119.398 119.800 -0.038 0.000 2.049 172 Q HA -0.099 4.165 4.340 -0.127 0.000 0.198 172 Q C 2.266 178.259 176.000 -0.011 0.000 0.971 172 Q CA 1.656 57.444 55.803 -0.025 0.000 0.833 172 Q CB -0.469 28.278 28.738 0.015 0.000 0.896 172 Q HN 0.952 nan 8.270 nan 0.000 0.434 173 I N -1.745 118.842 120.570 0.027 0.000 2.676 173 I HA -0.077 4.016 4.170 -0.127 0.000 0.259 173 I C 1.818 177.948 176.117 0.022 0.000 1.194 173 I CA 0.882 62.225 61.300 0.072 0.000 1.473 173 I CB -0.272 37.776 38.000 0.079 0.000 1.096 173 I HN -0.152 nan 8.210 nan 0.000 0.443 174 S N 1.729 117.414 115.700 -0.025 0.000 2.423 174 S HA -0.029 4.365 4.470 -0.127 0.000 0.231 174 S C 1.949 176.506 174.600 -0.072 0.000 1.014 174 S CA 1.025 59.205 58.200 -0.033 0.000 0.965 174 S CB -0.363 62.814 63.200 -0.038 0.000 0.785 174 S HN 0.579 nan 8.310 nan 0.000 0.495 175 R N 0.450 120.843 120.500 -0.179 0.000 2.189 175 R HA 0.063 4.327 4.340 -0.127 0.000 0.218 175 R C 1.390 177.519 176.300 -0.286 0.000 1.074 175 R CA 0.924 56.866 56.100 -0.264 0.000 0.991 175 R CB -0.309 29.756 30.300 -0.391 0.000 0.883 175 R HN 0.506 nan 8.270 nan 0.000 0.457 176 H N 0.054 119.125 119.070 0.002 0.000 2.639 176 H HA 0.232 4.711 4.556 -0.128 0.000 0.267 176 H C 0.914 176.240 175.328 -0.003 0.000 0.958 176 H CA 0.060 56.107 56.048 -0.002 0.000 1.221 176 H CB 0.366 30.119 29.762 -0.015 0.000 1.446 176 H HN 0.013 nan 8.280 nan 0.000 0.512 177 L N 1.089 122.370 121.223 0.097 0.000 2.456 177 L HA 0.069 4.333 4.340 -0.127 0.000 0.257 177 L C 1.270 178.160 176.870 0.034 0.000 1.162 177 L CA -0.234 54.627 54.840 0.035 0.000 0.808 177 L CB 0.909 42.969 42.059 0.002 0.000 1.136 177 L HN -0.005 nan 8.230 nan 0.000 0.466 178 D N 0.257 120.652 120.400 -0.008 0.000 2.277 178 D HA 0.104 4.667 4.640 -0.127 0.000 0.209 178 D C -0.324 176.100 176.300 0.207 0.000 0.970 178 D CA 1.060 55.112 54.000 0.087 0.000 0.874 178 D CB 0.574 41.448 40.800 0.124 0.000 0.982 178 D HN 0.314 nan 8.370 nan 0.000 0.504 179 F N -1.179 118.799 119.950 0.047 0.000 2.719 179 F HA 0.500 4.948 4.527 -0.132 0.000 0.309 179 F C -1.729 174.099 175.800 0.047 0.000 1.138 179 F CA -1.338 56.680 58.000 0.030 0.000 0.943 179 F CB 1.016 40.014 39.000 -0.005 0.000 1.304 179 F HN -0.395 nan 8.300 nan 0.000 0.445 180 I N 2.232 122.950 120.570 0.248 0.000 2.466 180 I HA 0.436 4.530 4.170 -0.127 0.000 0.289 180 I C -0.910 175.342 176.117 0.225 0.000 1.026 180 I CA -0.810 60.576 61.300 0.144 0.000 1.078 180 I CB 2.379 40.419 38.000 0.067 0.000 1.249 180 I HN 0.691 nan 8.210 nan 0.000 0.429 181 S N 7.119 122.960 115.700 0.236 0.000 2.442 181 S HA 0.529 4.923 4.470 -0.127 0.000 0.297 181 S C -0.329 174.354 174.600 0.139 0.000 1.131 181 S CA -0.702 57.650 58.200 0.252 0.000 1.092 181 S CB 1.487 64.916 63.200 0.381 0.000 0.998 181 S HN 0.415 nan 8.310 nan 0.000 0.478 182 L N 3.564 124.851 121.223 0.106 0.000 2.260 182 L HA 0.308 4.572 4.340 -0.127 0.000 0.289 182 L C -0.131 176.724 176.870 -0.025 0.000 1.057 182 L CA -0.475 54.375 54.840 0.017 0.000 0.811 182 L CB 0.535 42.614 42.059 0.033 0.000 1.184 182 L HN 0.596 nan 8.230 nan 0.000 0.429 183 L N 4.427 125.548 121.223 -0.169 0.000 2.416 183 L HA 0.045 4.309 4.340 -0.127 0.000 0.243 183 L C 0.981 177.491 176.870 -0.599 0.000 1.373 183 L CA -0.175 54.370 54.840 -0.492 0.000 1.227 183 L CB -0.808 40.969 42.059 -0.470 0.000 1.428 183 L HN 0.664 nan 8.230 nan 0.000 0.425 184 T N -2.686 111.704 114.554 -0.272 0.000 3.953 184 T HA 0.025 4.299 4.350 -0.127 0.000 0.236 184 T C 0.480 175.184 174.700 0.005 0.000 0.861 184 T CA -0.102 61.939 62.100 -0.099 0.000 0.909 184 T CB -0.940 68.032 68.868 0.173 0.000 1.240 184 T HN 0.562 nan 8.240 nan 0.000 0.683 185 Y N -2.335 117.960 120.300 -0.007 0.000 2.825 185 Y HA 0.572 5.045 4.550 -0.128 0.000 0.259 185 Y C 0.085 176.134 175.900 0.248 0.000 1.113 185 Y CA -1.527 56.690 58.100 0.195 0.000 1.241 185 Y CB 0.013 38.624 38.460 0.252 0.000 1.331 185 Y HN 0.249 nan 8.280 nan 0.000 0.570 186 D N 0.214 120.589 120.400 -0.042 0.000 2.963 186 D HA 0.285 4.848 4.640 -0.127 0.000 0.361 186 D C -0.243 176.137 176.300 0.134 0.000 1.317 186 D CA -0.275 53.831 54.000 0.177 0.000 0.832 186 D CB -0.413 40.492 40.800 0.176 0.000 1.135 186 D HN 0.194 nan 8.370 nan 0.000 0.476 187 F N -0.053 120.143 119.950 0.410 0.000 2.765 187 F HA 0.255 4.706 4.527 -0.127 0.000 0.302 187 F C 1.054 177.103 175.800 0.415 0.000 1.111 187 F CA 0.199 58.407 58.000 0.346 0.000 1.359 187 F CB 0.152 39.295 39.000 0.238 0.000 1.097 187 F HN 0.211 nan 8.300 nan 0.000 0.577 188 H N -1.263 118.082 119.070 0.459 0.000 3.017 188 H HA 0.649 5.129 4.556 -0.128 0.000 0.346 188 H C -0.677 174.542 175.328 -0.183 0.000 1.286 188 H CA -0.139 56.024 56.048 0.191 0.000 1.120 188 H CB 1.998 31.860 29.762 0.166 0.000 1.860 188 H HN 0.098 nan 8.280 nan 0.000 0.542 189 G N -0.592 107.748 108.800 -0.766 0.000 2.523 189 G HA2 0.428 4.312 3.960 -0.127 0.000 0.291 189 G HA3 0.428 4.312 3.960 -0.127 0.000 0.291 189 G C 0.184 174.562 174.900 -0.871 0.000 1.450 189 G CA 0.009 44.355 45.100 -1.257 0.000 0.790 189 G HN 0.626 nan 8.290 nan 0.000 0.496 190 A N -0.619 122.045 122.820 -0.259 0.000 2.024 190 A HA -0.031 4.213 4.320 -0.127 0.000 0.220 190 A C 1.912 179.422 177.584 -0.124 0.000 1.164 190 A CA 2.244 54.281 52.037 -0.000 0.000 0.643 190 A CB -1.037 18.035 19.000 0.120 0.000 0.806 190 A HN 1.499 nan 8.150 nan 0.000 0.451 191 W N -0.592 120.752 121.300 0.074 0.000 2.662 191 W HA 0.088 4.671 4.660 -0.128 0.000 0.249 191 W C 0.511 177.008 176.519 -0.036 0.000 1.251 191 W CA 0.264 57.619 57.345 0.018 0.000 1.277 191 W CB -0.311 29.164 29.460 0.024 0.000 1.140 191 W HN 0.055 nan 8.180 nan 0.000 0.645 192 R N 1.754 122.131 120.500 -0.205 0.000 2.388 192 R HA 0.125 4.389 4.340 -0.127 0.000 0.314 192 R C 0.760 176.960 176.300 -0.168 0.000 0.959 192 R CA -0.527 55.480 56.100 -0.156 0.000 0.851 192 R CB 1.040 31.097 30.300 -0.404 0.000 1.168 192 R HN 0.206 nan 8.270 nan 0.000 0.472 193 Q N 1.243 120.992 119.800 -0.086 0.000 2.486 193 Q HA -0.039 4.224 4.340 -0.127 0.000 0.211 193 Q C 0.243 176.161 176.000 -0.137 0.000 0.949 193 Q CA 0.575 56.324 55.803 -0.090 0.000 0.998 193 Q CB -0.227 28.484 28.738 -0.045 0.000 1.004 193 Q HN 0.579 nan 8.270 nan 0.000 0.531 194 T N -4.642 109.803 114.554 -0.182 0.000 2.865 194 T HA 0.471 4.745 4.350 -0.127 0.000 0.294 194 T C -0.149 174.315 174.700 -0.394 0.000 1.119 194 T CA -0.832 61.124 62.100 -0.239 0.000 1.007 194 T CB 1.665 70.430 68.868 -0.170 0.000 1.225 194 T HN -0.098 nan 8.240 nan 0.000 0.515 195 V N 0.873 120.412 119.914 -0.624 0.000 2.715 195 V HA 0.673 4.717 4.120 -0.127 0.000 0.299 195 V C 0.855 176.345 176.094 -1.007 0.000 1.054 195 V CA 1.200 62.822 62.300 -1.129 0.000 1.077 195 V CB 0.830 31.730 31.823 -1.538 0.000 0.972 195 V HN 1.406 nan 8.190 nan 0.000 0.484 196 G N 3.216 111.315 108.800 -1.168 0.000 2.556 196 G HA2 0.290 4.173 3.960 -0.127 0.000 0.294 196 G HA3 0.290 4.173 3.960 -0.127 0.000 0.294 196 G C -1.645 172.997 174.900 -0.430 0.000 1.516 196 G CA -0.694 43.809 45.100 -0.995 0.000 0.824 196 G HN 0.687 nan 8.290 nan 0.000 0.535 197 H N 0.002 118.998 119.070 -0.124 0.000 2.525 197 H HA 0.270 4.749 4.556 -0.128 0.000 0.339 197 H C 1.205 176.600 175.328 0.112 0.000 1.109 197 H CA 0.356 56.461 56.048 0.095 0.000 1.352 197 H CB 1.482 31.312 29.762 0.113 0.000 1.461 197 H HN 0.801 nan 8.280 nan 0.000 0.533 198 H N 0.311 119.584 119.070 0.337 0.000 2.563 198 H HA 0.131 4.611 4.556 -0.128 0.000 0.264 198 H C 0.376 176.044 175.328 0.565 0.000 0.957 198 H CA 0.398 56.716 56.048 0.449 0.000 1.173 198 H CB 0.454 30.417 29.762 0.335 0.000 1.420 198 H HN 0.274 nan 8.280 nan 0.000 0.551 199 S N -0.122 115.730 115.700 0.253 0.000 2.526 199 S HA 0.319 4.713 4.470 -0.127 0.000 0.220 199 S C -2.952 171.676 174.600 0.046 0.000 1.159 199 S CA -1.299 57.071 58.200 0.283 0.000 1.196 199 S CB 0.604 63.922 63.200 0.198 0.000 1.225 199 S HN 0.120 nan 8.310 nan 0.000 0.432 200 P HA 0.151 nan 4.420 nan 0.000 0.272 200 P C 0.635 177.794 177.300 -0.235 0.000 1.223 200 P CA -0.494 62.475 63.100 -0.218 0.000 0.784 200 P CB 1.143 32.725 31.700 -0.196 0.000 0.923 201 L N 1.692 122.729 121.223 -0.309 0.000 2.253 201 L HA 0.333 4.596 4.340 -0.127 0.000 0.205 201 L C 0.240 176.661 176.870 -0.749 0.000 1.078 201 L CA 1.364 55.873 54.840 -0.552 0.000 0.805 201 L CB -0.336 41.328 42.059 -0.659 0.000 0.963 201 L HN 0.176 nan 8.230 nan 0.000 0.459 202 F N -0.872 118.968 119.950 -0.183 0.000 2.618 202 F HA 0.417 4.868 4.527 -0.126 0.000 0.332 202 F C 1.581 177.291 175.800 -0.151 0.000 1.061 202 F CA -0.677 57.237 58.000 -0.143 0.000 0.974 202 F CB 0.932 39.880 39.000 -0.087 0.000 1.310 202 F HN -0.183 nan 8.300 nan 0.000 0.491 203 R N 1.075 121.640 120.500 0.108 0.000 2.066 203 R HA 0.232 4.496 4.340 -0.127 0.000 0.232 203 R C 0.478 176.747 176.300 -0.051 0.000 1.131 203 R CA 0.836 56.919 56.100 -0.028 0.000 0.955 203 R CB -0.873 29.414 30.300 -0.022 0.000 0.851 203 R HN 0.945 nan 8.270 nan 0.000 0.432 204 G N 2.989 111.782 108.800 -0.012 0.000 3.144 204 G HA2 -0.270 3.613 3.960 -0.127 0.000 0.247 204 G HA3 -0.270 3.613 3.960 -0.127 0.000 0.247 204 G C -0.022 174.841 174.900 -0.062 0.000 0.899 204 G CA 0.166 45.243 45.100 -0.039 0.000 0.822 204 G HN 0.747 nan 8.290 nan 0.000 0.362 205 N N 1.012 119.682 118.700 -0.050 0.000 2.735 205 N HA -0.111 4.553 4.740 -0.127 0.000 0.200 205 N C 1.163 176.641 175.510 -0.053 0.000 1.383 205 N CA 1.035 54.054 53.050 -0.052 0.000 0.939 205 N CB 0.292 38.754 38.487 -0.042 0.000 1.074 205 N HN 0.849 nan 8.380 nan 0.000 0.449 206 E N 1.031 121.195 120.200 -0.060 0.000 2.004 206 E HA -0.030 4.243 4.350 -0.127 0.000 0.193 206 E C -0.073 176.484 176.600 -0.072 0.000 0.985 206 E CA 0.781 57.147 56.400 -0.057 0.000 0.832 206 E CB 0.107 29.768 29.700 -0.066 0.000 0.787 206 E HN 0.477 nan 8.360 nan 0.000 0.466 207 D N -1.125 119.217 120.400 -0.096 0.000 2.229 207 D HA 0.360 4.923 4.640 -0.127 0.000 0.249 207 D C -0.600 175.626 176.300 -0.124 0.000 1.027 207 D CA -0.112 53.826 54.000 -0.102 0.000 0.923 207 D CB 1.891 42.627 40.800 -0.105 0.000 1.174 207 D HN 0.167 nan 8.370 nan 0.000 0.443 208 A N 0.457 123.200 122.820 -0.128 0.000 2.585 208 A HA 0.156 4.399 4.320 -0.127 0.000 0.281 208 A C 1.003 178.469 177.584 -0.197 0.000 0.945 208 A CA -0.316 51.625 52.037 -0.161 0.000 1.031 208 A CB 0.449 19.373 19.000 -0.127 0.000 1.221 208 A HN 0.374 nan 8.150 nan 0.000 0.496 209 S N -0.216 115.367 115.700 -0.195 0.000 2.502 209 S HA 0.135 4.529 4.470 -0.127 0.000 0.228 209 S C 1.259 175.667 174.600 -0.321 0.000 1.061 209 S CA 1.103 59.173 58.200 -0.216 0.000 0.935 209 S CB -0.100 63.016 63.200 -0.139 0.000 0.809 209 S HN 0.852 nan 8.310 nan 0.000 0.510 213 F N 0.563 120.168 119.950 -0.576 0.000 2.693 213 F HA 0.521 4.972 4.527 -0.127 0.000 0.303 213 F C 0.339 175.929 175.800 -0.351 0.000 1.097 213 F CA -0.285 57.242 58.000 -0.789 0.000 1.330 213 F CB 0.712 39.329 39.000 -0.638 0.000 1.067 213 F HN -0.085 nan 8.300 nan 0.000 0.565 214 S N 1.536 117.078 115.700 -0.262 0.000 2.835 214 S HA 0.321 4.714 4.470 -0.127 0.000 0.194 214 S C -0.393 173.509 174.600 -1.164 0.000 1.364 214 S CA -0.533 57.355 58.200 -0.520 0.000 1.167 214 S CB -0.783 62.335 63.200 -0.137 0.000 1.223 214 S HN 0.541 nan 8.310 nan 0.000 0.512 215 N N -1.202 116.749 118.700 -1.247 0.000 2.710 215 N HA 0.577 5.241 4.740 -0.127 0.000 0.257 215 N C 0.508 175.729 175.510 -0.482 0.000 1.327 215 N CA -0.754 51.726 53.050 -0.950 0.000 0.861 215 N CB 0.439 38.672 38.487 -0.422 0.000 1.532 215 N HN -0.054 nan 8.380 nan 0.000 0.499 216 A N 0.522 123.221 122.820 -0.201 0.000 1.892 216 A HA -0.293 3.951 4.320 -0.127 0.000 0.218 216 A C 1.696 179.210 177.584 -0.116 0.000 1.188 216 A CA 2.490 54.506 52.037 -0.036 0.000 0.631 216 A CB -1.364 17.552 19.000 -0.140 0.000 0.822 216 A HN 0.968 nan 8.150 nan 0.000 0.447 217 D N -2.217 117.998 120.400 -0.309 0.000 2.116 217 D HA -0.268 4.296 4.640 -0.127 0.000 0.193 217 D C 1.767 178.145 176.300 0.131 0.000 0.998 217 D CA 1.921 55.854 54.000 -0.113 0.000 0.836 217 D CB -0.297 40.447 40.800 -0.094 0.000 0.951 217 D HN 0.553 nan 8.370 nan 0.000 0.449 218 Y N 0.608 120.914 120.300 0.009 0.000 2.133 218 Y HA -0.101 4.372 4.550 -0.127 0.000 0.287 218 Y C 2.294 178.259 175.900 0.109 0.000 1.134 218 Y CA 1.940 60.082 58.100 0.069 0.000 1.133 218 Y CB -0.777 37.715 38.460 0.053 0.000 0.987 218 Y HN 0.077 nan 8.280 nan 0.000 0.502 219 A N -0.481 122.470 122.820 0.218 0.000 1.917 219 A HA -0.224 4.020 4.320 -0.127 0.000 0.219 219 A C 2.319 179.960 177.584 0.095 0.000 1.182 219 A CA 2.358 54.511 52.037 0.193 0.000 0.633 219 A CB -1.424 17.756 19.000 0.300 0.000 0.819 219 A HN 0.368 nan 8.150 nan 0.000 0.448 220 V N -0.113 119.864 119.914 0.105 0.000 2.358 220 V HA -0.202 3.842 4.120 -0.127 0.000 0.246 220 V C 2.757 178.882 176.094 0.051 0.000 1.047 220 V CA 2.287 64.652 62.300 0.108 0.000 1.035 220 V CB -0.708 31.245 31.823 0.216 0.000 0.658 220 V HN 0.588 nan 8.190 nan 0.000 0.452 221 S N -1.207 114.503 115.700 0.017 0.000 2.383 221 S HA -0.180 4.214 4.470 -0.127 0.000 0.227 221 S C 1.873 176.420 174.600 -0.088 0.000 1.026 221 S CA 1.379 59.557 58.200 -0.038 0.000 0.981 221 S CB -0.439 62.735 63.200 -0.044 0.000 0.818 221 S HN 0.624 nan 8.310 nan 0.000 0.472 222 Y N 2.544 122.626 120.300 -0.363 0.000 2.145 222 Y HA -0.119 4.355 4.550 -0.127 0.000 0.286 222 Y C 2.307 178.100 175.900 -0.178 0.000 1.145 222 Y CA 1.240 59.134 58.100 -0.343 0.000 1.148 222 Y CB -0.464 37.730 38.460 -0.444 0.000 0.981 222 Y HN 0.105 nan 8.280 nan 0.000 0.507 223 M N -0.475 119.058 119.600 -0.111 0.000 2.106 223 M HA -0.262 4.142 4.480 -0.127 0.000 0.259 223 M C 2.269 178.486 176.300 -0.138 0.000 1.068 223 M CA 1.593 56.803 55.300 -0.150 0.000 1.100 223 M CB -1.319 31.244 32.600 -0.062 0.000 1.351 223 M HN 0.364 nan 8.290 nan 0.000 0.404 224 L N -1.127 120.042 121.223 -0.091 0.000 2.056 224 L HA -0.190 4.074 4.340 -0.127 0.000 0.207 224 L C 2.792 179.601 176.870 -0.103 0.000 1.078 224 L CA 0.996 55.793 54.840 -0.073 0.000 0.749 224 L CB -0.663 41.373 42.059 -0.039 0.000 0.901 224 L HN 0.279 nan 8.230 nan 0.000 0.433 225 R N 0.042 120.462 120.500 -0.134 0.000 2.115 225 R HA -0.094 4.170 4.340 -0.127 0.000 0.230 225 R C 1.888 178.073 176.300 -0.191 0.000 1.111 225 R CA 0.924 56.941 56.100 -0.139 0.000 0.976 225 R CB -0.131 30.096 30.300 -0.121 0.000 0.870 225 R HN 0.254 nan 8.270 nan 0.000 0.445 226 L N -0.573 120.478 121.223 -0.288 0.000 2.552 226 L HA 0.064 4.328 4.340 -0.127 0.000 0.227 226 L C 1.372 178.142 176.870 -0.168 0.000 1.146 226 L CA 1.530 56.199 54.840 -0.285 0.000 0.858 226 L CB -0.566 41.254 42.059 -0.398 0.000 0.969 226 L HN 0.486 nan 8.230 nan 0.000 0.451 227 G N -1.483 107.240 108.800 -0.129 0.000 2.192 227 G HA2 -0.169 3.715 3.960 -0.127 0.000 0.193 227 G HA3 -0.169 3.715 3.960 -0.127 0.000 0.193 227 G C 0.556 175.413 174.900 -0.071 0.000 0.999 227 G CA -0.024 45.023 45.100 -0.089 0.000 0.659 227 G HN 0.592 nan 8.290 nan 0.000 0.503 228 A N 1.276 124.052 122.820 -0.073 0.000 2.454 228 A HA 0.666 4.910 4.320 -0.127 0.000 0.260 228 A C -1.542 176.024 177.584 -0.029 0.000 1.106 228 A CA -0.657 51.353 52.037 -0.045 0.000 0.780 228 A CB 0.135 19.110 19.000 -0.043 0.000 1.044 228 A HN 0.167 nan 8.150 nan 0.000 0.498 229 P HA 0.267 nan 4.420 nan 0.000 0.272 229 P C 0.839 178.144 177.300 0.009 0.000 1.223 229 P CA 0.269 63.365 63.100 -0.006 0.000 0.784 229 P CB 1.008 32.707 31.700 -0.002 0.000 0.923 230 A N 3.287 126.113 122.820 0.009 0.000 1.933 230 A HA -0.218 4.026 4.320 -0.127 0.000 0.218 230 A C 1.591 179.197 177.584 0.037 0.000 1.175 230 A CA 1.986 54.036 52.037 0.022 0.000 0.628 230 A CB -1.574 17.436 19.000 0.016 0.000 0.814 230 A HN 0.746 nan 8.150 nan 0.000 0.444 231 N N -0.935 117.783 118.700 0.029 0.000 2.609 231 N HA -0.066 4.598 4.740 -0.127 0.000 0.190 231 N C 0.890 176.433 175.510 0.056 0.000 1.157 231 N CA 1.277 54.347 53.050 0.034 0.000 0.918 231 N CB -0.137 38.361 38.487 0.019 0.000 0.978 231 N HN 0.536 nan 8.380 nan 0.000 0.448 232 K N -0.780 119.659 120.400 0.066 0.000 2.450 232 K HA 0.249 4.493 4.320 -0.127 0.000 0.206 232 K C -0.210 176.466 176.600 0.127 0.000 1.148 232 K CA -0.311 56.040 56.287 0.107 0.000 1.014 232 K CB 0.841 33.395 32.500 0.091 0.000 0.966 232 K HN 0.145 nan 8.250 nan 0.000 0.566 233 L N 2.298 123.575 121.223 0.090 0.000 2.349 233 L HA 0.289 4.552 4.340 -0.127 0.000 0.275 233 L C -0.675 176.258 176.870 0.106 0.000 1.115 233 L CA -0.250 54.645 54.840 0.093 0.000 0.820 233 L CB 1.417 43.515 42.059 0.065 0.000 1.135 233 L HN -0.191 nan 8.230 nan 0.000 0.445 234 V N 5.497 125.487 119.914 0.127 0.000 2.638 234 V HA 0.327 4.370 4.120 -0.127 0.000 0.306 234 V C -0.002 176.174 176.094 0.136 0.000 1.052 234 V CA -0.533 61.837 62.300 0.117 0.000 0.885 234 V CB 2.071 33.965 31.823 0.118 0.000 0.999 234 V HN 0.760 nan 8.190 nan 0.000 0.424 235 M N 3.581 123.259 119.600 0.131 0.000 2.146 235 M HA 0.571 4.975 4.480 -0.127 0.000 0.357 235 M C 0.576 176.987 176.300 0.186 0.000 1.261 235 M CA -0.158 55.230 55.300 0.147 0.000 1.106 235 M CB 0.873 33.559 32.600 0.144 0.000 1.612 235 M HN 0.821 nan 8.290 nan 0.000 0.470 236 G N 5.798 114.734 108.800 0.227 0.000 2.390 236 G HA2 0.576 4.459 3.960 -0.127 0.000 0.270 236 G HA3 0.576 4.459 3.960 -0.127 0.000 0.270 236 G C -0.920 174.212 174.900 0.386 0.000 1.211 236 G CA -0.573 44.748 45.100 0.367 0.000 0.842 236 G HN 0.780 nan 8.290 nan 0.000 0.519 237 I N 4.292 125.056 120.570 0.323 0.000 2.447 237 I HA 0.317 4.411 4.170 -0.127 0.000 0.287 237 I C -2.135 174.047 176.117 0.109 0.000 1.023 237 I CA -2.238 59.182 61.300 0.199 0.000 1.083 237 I CB 3.228 41.294 38.000 0.110 0.000 1.245 237 I HN 0.328 nan 8.210 nan 0.000 0.434 238 P HA 0.205 nan 4.420 nan 0.000 0.281 238 P C -0.105 177.099 177.300 -0.161 0.000 1.249 238 P CA -0.244 62.714 63.100 -0.236 0.000 0.810 238 P CB 2.047 33.406 31.700 -0.568 0.000 1.008 239 T N 0.995 115.505 114.554 -0.073 0.000 3.040 239 T HA 0.259 4.532 4.350 -0.127 0.000 0.266 239 T C 0.389 175.134 174.700 0.075 0.000 1.005 239 T CA -0.038 62.055 62.100 -0.012 0.000 0.906 239 T CB -0.374 68.539 68.868 0.075 0.000 1.082 239 T HN 0.403 nan 8.240 nan 0.000 0.531 240 F N -0.013 119.946 119.950 0.015 0.000 2.535 240 F HA 0.895 5.345 4.527 -0.128 0.000 0.367 240 F C 0.389 176.229 175.800 0.068 0.000 1.096 240 F CA -1.660 56.339 58.000 -0.002 0.000 1.088 240 F CB 0.250 39.203 39.000 -0.080 0.000 1.387 240 F HN -0.101 nan 8.300 nan 0.000 0.494 241 G N -0.323 108.592 108.800 0.192 0.000 2.672 241 G HA2 0.640 4.524 3.960 -0.127 0.000 0.292 241 G HA3 0.640 4.524 3.960 -0.127 0.000 0.292 241 G C -1.885 173.075 174.900 0.100 0.000 1.375 241 G CA -1.415 43.758 45.100 0.120 0.000 0.890 241 G HN 0.672 nan 8.290 nan 0.000 0.476 242 R N 0.148 120.645 120.500 -0.004 0.000 2.514 242 R HA 0.596 4.860 4.340 -0.127 0.000 0.301 242 R C 0.109 176.249 176.300 -0.266 0.000 0.962 242 R CA -0.548 55.460 56.100 -0.154 0.000 0.882 242 R CB 1.900 32.067 30.300 -0.222 0.000 1.143 242 R HN 0.666 nan 8.270 nan 0.000 0.452 243 S N 1.913 117.382 115.700 -0.385 0.000 2.608 243 S HA 0.595 4.988 4.470 -0.127 0.000 0.291 243 S C -0.906 173.345 174.600 -0.581 0.000 1.146 243 S CA -0.649 57.347 58.200 -0.340 0.000 1.043 243 S CB 0.899 63.986 63.200 -0.187 0.000 1.037 243 S HN 0.505 nan 8.310 nan 0.000 0.520 244 Y N -0.710 119.701 120.300 0.185 0.000 2.504 244 Y HA 0.413 4.887 4.550 -0.127 0.000 0.344 244 Y C 0.067 176.058 175.900 0.151 0.000 1.023 244 Y CA -1.027 57.160 58.100 0.143 0.000 1.020 244 Y CB 2.118 40.641 38.460 0.104 0.000 1.282 244 Y HN 0.622 nan 8.280 nan 0.000 0.454 245 T N 4.545 119.244 114.554 0.242 0.000 2.729 245 T HA 0.391 4.664 4.350 -0.127 0.000 0.296 245 T C 0.036 174.826 174.700 0.149 0.000 0.928 245 T CA -0.489 61.717 62.100 0.176 0.000 1.045 245 T CB -0.090 68.848 68.868 0.116 0.000 0.902 245 T HN 0.336 nan 8.240 nan 0.000 0.500 246 L N 2.389 123.705 121.223 0.155 0.000 2.426 246 L HA 0.362 4.625 4.340 -0.127 0.000 0.271 246 L C 1.267 178.174 176.870 0.062 0.000 1.169 246 L CA -0.458 54.439 54.840 0.095 0.000 0.836 246 L CB 0.480 42.615 42.059 0.127 0.000 1.112 246 L HN 0.719 nan 8.230 nan 0.000 0.465 247 A N 1.696 124.531 122.820 0.024 0.000 2.460 247 A HA 0.382 4.626 4.320 -0.127 0.000 0.258 247 A C 0.624 178.220 177.584 0.019 0.000 1.300 247 A CA 0.535 52.584 52.037 0.020 0.000 0.913 247 A CB -0.183 18.817 19.000 0.001 0.000 1.031 247 A HN 0.816 nan 8.150 nan 0.000 0.512 248 S N -2.103 113.615 115.700 0.030 0.000 3.636 248 S HA 0.301 4.695 4.470 -0.127 0.000 0.304 248 S C 0.438 175.067 174.600 0.049 0.000 1.165 248 S CA 0.537 58.755 58.200 0.030 0.000 1.244 248 S CB -0.057 63.152 63.200 0.013 0.000 1.621 248 S HN 0.735 nan 8.310 nan 0.000 0.537 249 S N -0.574 115.155 115.700 0.048 0.000 2.666 249 S HA 0.403 4.797 4.470 -0.127 0.000 0.239 249 S C 0.088 174.734 174.600 0.078 0.000 1.031 249 S CA -0.453 57.789 58.200 0.069 0.000 1.015 249 S CB -0.168 63.068 63.200 0.061 0.000 0.981 249 S HN 0.531 nan 8.310 nan 0.000 0.547 250 K N 2.200 122.631 120.400 0.052 0.000 2.378 250 K HA 0.242 4.486 4.320 -0.127 0.000 0.288 250 K C 0.052 176.692 176.600 0.066 0.000 1.057 250 K CA 0.313 56.627 56.287 0.044 0.000 0.971 250 K CB 0.810 33.312 32.500 0.002 0.000 0.975 250 K HN 0.150 nan 8.250 nan 0.000 0.475 251 T N 1.987 116.620 114.554 0.131 0.000 2.971 251 T HA 0.026 4.300 4.350 -0.127 0.000 0.252 251 T C 0.189 175.049 174.700 0.266 0.000 1.022 251 T CA 0.030 62.286 62.100 0.261 0.000 0.980 251 T CB 0.335 69.414 68.868 0.352 0.000 1.044 251 T HN 0.490 nan 8.240 nan 0.000 0.501 252 D N 1.275 121.760 120.400 0.142 0.000 2.393 252 D HA 0.203 4.767 4.640 -0.127 0.000 0.246 252 D C 0.424 176.750 176.300 0.044 0.000 1.275 252 D CA -0.195 53.880 54.000 0.124 0.000 0.979 252 D CB 0.760 41.609 40.800 0.082 0.000 1.101 252 D HN -0.031 nan 8.370 nan 0.000 0.505 253 V N -0.035 119.941 119.914 0.103 0.000 2.928 253 V HA 0.255 4.299 4.120 -0.127 0.000 0.307 253 V C 1.800 177.856 176.094 -0.063 0.000 1.105 253 V CA 0.919 63.246 62.300 0.046 0.000 1.223 253 V CB 0.283 32.158 31.823 0.087 0.000 0.930 253 V HN 0.942 nan 8.190 nan 0.000 0.499 254 G N 2.130 110.846 108.800 -0.140 0.000 2.347 254 G HA2 -0.161 3.723 3.960 -0.127 0.000 0.247 254 G HA3 -0.161 3.723 3.960 -0.127 0.000 0.247 254 G C 0.656 175.457 174.900 -0.164 0.000 1.037 254 G CA 0.158 45.178 45.100 -0.133 0.000 0.622 254 G HN 2.052 nan 8.290 nan 0.000 0.521 255 A N 1.772 124.480 122.820 -0.187 0.000 2.632 255 A HA 0.431 4.674 4.320 -0.127 0.000 0.231 255 A C -1.117 176.337 177.584 -0.217 0.000 1.027 255 A CA 1.045 52.969 52.037 -0.188 0.000 0.759 255 A CB -0.117 18.747 19.000 -0.226 0.000 0.939 255 A HN 0.414 nan 8.150 nan 0.000 0.505 256 P HA 0.461 nan 4.420 nan 0.000 0.277 256 P C -0.529 176.695 177.300 -0.127 0.000 1.240 256 P CA -0.264 62.763 63.100 -0.121 0.000 0.798 256 P CB 0.645 32.305 31.700 -0.067 0.000 0.979 257 I N 0.812 121.315 120.570 -0.111 0.000 2.785 257 I HA 0.190 4.284 4.170 -0.127 0.000 0.302 257 I C 1.228 177.332 176.117 -0.022 0.000 1.069 257 I CA -0.270 60.983 61.300 -0.078 0.000 1.045 257 I CB 1.929 39.849 38.000 -0.135 0.000 1.236 257 I HN 0.345 nan 8.210 nan 0.000 0.429 258 S N 2.651 118.362 115.700 0.018 0.000 2.497 258 S HA 0.444 4.837 4.470 -0.127 0.000 0.221 258 S C 0.495 175.119 174.600 0.040 0.000 1.037 258 S CA 0.656 58.872 58.200 0.027 0.000 0.920 258 S CB 0.435 63.657 63.200 0.037 0.000 0.800 258 S HN 0.980 nan 8.310 nan 0.000 0.505 259 G N 0.856 109.697 108.800 0.068 0.000 2.335 259 G HA2 0.364 4.248 3.960 -0.127 0.000 0.291 259 G HA3 0.364 4.248 3.960 -0.127 0.000 0.291 259 G C -3.401 171.581 174.900 0.138 0.000 1.261 259 G CA -0.586 44.563 45.100 0.081 0.000 0.871 259 G HN 0.141 nan 8.290 nan 0.000 0.491 260 P HA 0.383 nan 4.420 nan 0.000 0.272 260 P C 0.662 177.992 177.300 0.051 0.000 1.240 260 P CA 0.412 63.551 63.100 0.065 0.000 0.791 260 P CB 0.567 32.264 31.700 -0.005 0.000 0.978 261 G N 0.612 109.412 108.800 0.000 0.000 2.606 261 G HA2 0.437 4.320 3.960 -0.127 0.000 0.252 261 G HA3 0.437 4.320 3.960 -0.127 0.000 0.252 261 G C 0.362 175.279 174.900 0.029 0.000 1.206 261 G CA -0.831 44.287 45.100 0.029 0.000 0.861 261 G HN 0.629 nan 8.290 nan 0.000 0.561 262 I N -0.792 119.810 120.570 0.053 0.000 2.779 262 I HA 0.369 4.463 4.170 -0.127 0.000 0.285 262 I C -2.237 173.908 176.117 0.047 0.000 1.134 262 I CA -1.725 59.605 61.300 0.050 0.000 1.398 262 I CB 0.553 38.593 38.000 0.066 0.000 1.404 262 I HN 0.152 nan 8.210 nan 0.000 0.587 263 P HA 0.198 nan 4.420 nan 0.000 0.272 263 P C -0.096 177.243 177.300 0.065 0.000 1.230 263 P CA -0.197 62.944 63.100 0.068 0.000 0.788 263 P CB 0.520 32.261 31.700 0.069 0.000 0.949 264 G N 0.749 109.593 108.800 0.073 0.000 2.444 264 G HA2 0.092 3.976 3.960 -0.127 0.000 0.268 264 G HA3 0.092 3.976 3.960 -0.127 0.000 0.268 264 G C 0.861 175.796 174.900 0.057 0.000 1.203 264 G CA -0.483 44.658 45.100 0.068 0.000 0.835 264 G HN 0.486 nan 8.290 nan 0.000 0.543 265 R N 0.838 121.340 120.500 0.004 0.000 2.117 265 R HA -0.131 4.132 4.340 -0.127 0.000 0.243 265 R C 1.240 177.359 176.300 -0.303 0.000 1.143 265 R CA 1.882 57.861 56.100 -0.203 0.000 0.968 265 R CB -0.155 29.919 30.300 -0.377 0.000 0.863 265 R HN 0.615 nan 8.270 nan 0.000 0.444 266 F N -1.918 118.105 119.950 0.121 0.000 2.514 266 F HA 0.090 4.542 4.527 -0.126 0.000 0.281 266 F C 2.453 178.335 175.800 0.136 0.000 1.060 266 F CA 0.716 58.811 58.000 0.158 0.000 1.397 266 F CB -0.263 38.887 39.000 0.248 0.000 1.129 266 F HN 0.017 nan 8.300 nan 0.000 0.620 267 T N -2.209 112.508 114.554 0.273 0.000 3.088 267 T HA 0.007 4.280 4.350 -0.127 0.000 0.259 267 T C 0.749 175.574 174.700 0.209 0.000 1.122 267 T CA 0.042 62.245 62.100 0.171 0.000 1.095 267 T CB -0.590 68.287 68.868 0.016 0.000 0.930 267 T HN 0.128 nan 8.240 nan 0.000 0.508 268 K N 0.580 121.097 120.400 0.196 0.000 3.730 268 K HA -0.164 4.080 4.320 -0.127 0.000 0.276 268 K C -1.368 175.415 176.600 0.305 0.000 0.904 268 K CA 0.244 56.649 56.287 0.197 0.000 0.741 268 K CB -1.451 31.151 32.500 0.171 0.000 1.542 268 K HN 0.602 nan 8.250 nan 0.000 0.446 269 W N 1.528 122.829 121.300 0.002 0.000 3.132 269 W HA 0.259 4.845 4.660 -0.125 0.000 0.337 269 W C -0.474 176.021 176.519 -0.041 0.000 1.082 269 W CA -0.891 56.441 57.345 -0.022 0.000 1.242 269 W CB 1.083 30.518 29.460 -0.041 0.000 1.354 269 W HN -0.069 nan 8.180 nan 0.000 0.461 270 K N 2.436 122.804 120.400 -0.054 0.000 2.453 270 K HA 0.345 4.589 4.320 -0.127 0.000 0.280 270 K C 1.013 177.601 176.600 -0.021 0.000 1.045 270 K CA 1.654 57.903 56.287 -0.062 0.000 1.059 270 K CB 0.295 32.713 32.500 -0.136 0.000 0.901 270 K HN 0.857 nan 8.250 nan 0.000 0.475 271 G N 2.675 111.480 108.800 0.009 0.000 2.176 271 G HA2 -0.208 3.675 3.960 -0.127 0.000 0.253 271 G HA3 -0.208 3.675 3.960 -0.127 0.000 0.253 271 G C 0.026 174.948 174.900 0.037 0.000 0.979 271 G CA -0.331 44.746 45.100 -0.038 0.000 0.641 271 G HN 0.468 nan 8.290 nan 0.000 0.530 272 I N 0.514 121.190 120.570 0.176 0.000 2.646 272 I HA 0.717 4.811 4.170 -0.127 0.000 0.299 272 I C 0.137 176.263 176.117 0.016 0.000 1.036 272 I CA -1.059 60.301 61.300 0.100 0.000 1.074 272 I CB 1.737 39.763 38.000 0.044 0.000 1.258 272 I HN 0.033 nan 8.210 nan 0.000 0.430 273 L N 3.237 124.446 121.223 -0.024 0.000 2.445 273 L HA 0.644 4.908 4.340 -0.127 0.000 0.262 273 L C 0.010 176.813 176.870 -0.111 0.000 0.974 273 L CA -0.714 54.068 54.840 -0.096 0.000 0.822 273 L CB 2.222 44.184 42.059 -0.161 0.000 1.339 273 L HN 0.699 nan 8.230 nan 0.000 0.409 274 A N 0.960 123.605 122.820 -0.292 0.000 2.296 274 A HA 0.176 4.420 4.320 -0.127 0.000 0.264 274 A C 0.238 177.641 177.584 -0.302 0.000 1.097 274 A CA 0.105 51.898 52.037 -0.406 0.000 0.811 274 A CB 0.143 18.537 19.000 -1.011 0.000 1.072 274 A HN 0.754 nan 8.150 nan 0.000 0.495 275 Y N 0.628 120.774 120.300 -0.258 0.000 2.352 275 Y HA -0.217 4.256 4.550 -0.128 0.000 0.292 275 Y C 1.906 177.713 175.900 -0.156 0.000 1.136 275 Y CA 2.263 60.284 58.100 -0.132 0.000 1.227 275 Y CB -0.604 37.857 38.460 0.001 0.000 0.991 275 Y HN 0.783 nan 8.280 nan 0.000 0.545 276 Y N -1.305 118.818 120.300 -0.294 0.000 2.314 276 Y HA 0.042 4.516 4.550 -0.127 0.000 0.293 276 Y C 1.848 177.453 175.900 -0.492 0.000 1.129 276 Y CA 1.136 58.907 58.100 -0.549 0.000 1.201 276 Y CB -1.037 36.900 38.460 -0.871 0.000 0.999 276 Y HN 0.094 nan 8.280 nan 0.000 0.541 277 E N 0.883 120.758 120.200 -0.543 0.000 2.158 277 E HA -0.056 4.218 4.350 -0.127 0.000 0.191 277 E C 2.077 178.596 176.600 -0.135 0.000 0.982 277 E CA 1.072 57.344 56.400 -0.213 0.000 0.823 277 E CB -0.134 29.438 29.700 -0.214 0.000 0.766 277 E HN 0.542 nan 8.360 nan 0.000 0.468 278 I N 0.750 121.167 120.570 -0.255 0.000 2.226 278 I HA -0.322 3.771 4.170 -0.127 0.000 0.245 278 I C 2.297 178.251 176.117 -0.272 0.000 1.100 278 I CA 0.697 61.829 61.300 -0.281 0.000 1.374 278 I CB -0.235 37.559 38.000 -0.342 0.000 1.057 278 I HN 0.254 nan 8.210 nan 0.000 0.413 279 c N 0.409 118.781 118.600 -0.381 0.000 2.413 279 c HA -0.203 4.291 4.570 -0.127 0.000 0.277 279 c C 2.538 176.491 174.090 -0.228 0.000 1.265 279 c CA 1.246 57.369 56.329 -0.345 0.000 1.752 279 c CB -1.031 41.277 42.510 -0.336 0.000 1.998 279 c HN 0.566 nan 8.230 nan 0.000 0.489 280 D N -0.190 120.192 120.400 -0.030 0.000 2.084 280 D HA -0.148 4.415 4.640 -0.127 0.000 0.196 280 D C 1.864 178.189 176.300 0.041 0.000 0.985 280 D CA 0.994 55.051 54.000 0.094 0.000 0.826 280 D CB -0.460 40.496 40.800 0.259 0.000 0.978 280 D HN 0.464 nan 8.370 nan 0.000 0.456 281 F N 0.320 120.208 119.950 -0.103 0.000 2.147 281 F HA -0.209 4.242 4.527 -0.127 0.000 0.301 281 F C 1.871 177.573 175.800 -0.163 0.000 1.084 281 F CA 0.891 58.826 58.000 -0.109 0.000 1.268 281 F CB -0.092 38.828 39.000 -0.134 0.000 1.009 281 F HN 0.022 nan 8.300 nan 0.000 0.486 282 L N 0.228 121.406 121.223 -0.075 0.000 2.265 282 L HA -0.181 4.083 4.340 -0.127 0.000 0.215 282 L C 0.732 177.459 176.870 -0.239 0.000 1.117 282 L CA 1.081 55.814 54.840 -0.178 0.000 0.782 282 L CB -1.463 40.454 42.059 -0.237 0.000 0.914 282 L HN 0.075 nan 8.230 nan 0.000 0.441 283 H N 0.279 119.289 119.070 -0.100 0.000 3.026 283 H HA 0.287 4.767 4.556 -0.127 0.000 0.289 283 H C 1.424 176.661 175.328 -0.151 0.000 1.022 283 H CA 0.557 56.545 56.048 -0.101 0.000 1.477 283 H CB -0.117 29.604 29.762 -0.068 0.000 1.510 283 H HN 0.282 nan 8.280 nan 0.000 0.535 284 G N 2.186 110.980 108.800 -0.010 0.000 2.147 284 G HA2 -0.172 3.712 3.960 -0.127 0.000 0.244 284 G HA3 -0.172 3.712 3.960 -0.127 0.000 0.244 284 G C 0.372 175.183 174.900 -0.149 0.000 1.005 284 G CA 0.173 45.230 45.100 -0.072 0.000 0.713 284 G HN 0.912 nan 8.290 nan 0.000 0.515 285 A N -0.820 121.896 122.820 -0.174 0.000 2.299 285 A HA 0.903 5.146 4.320 -0.127 0.000 0.332 285 A C 0.380 177.876 177.584 -0.148 0.000 1.131 285 A CA 0.284 52.197 52.037 -0.207 0.000 0.844 285 A CB 1.129 19.980 19.000 -0.249 0.000 1.251 285 A HN 0.682 nan 8.150 nan 0.000 0.486 286 T N 2.077 116.535 114.554 -0.160 0.000 2.744 286 T HA 0.463 4.736 4.350 -0.127 0.000 0.291 286 T C 0.114 174.569 174.700 -0.409 0.000 0.957 286 T CA -0.094 61.839 62.100 -0.278 0.000 1.002 286 T CB 0.346 69.036 68.868 -0.298 0.000 0.919 286 T HN 0.737 nan 8.240 nan 0.000 0.468 287 T N 3.411 117.737 114.554 -0.379 0.000 2.779 287 T HA 0.344 4.617 4.350 -0.127 0.000 0.296 287 T C -0.269 174.123 174.700 -0.514 0.000 0.938 287 T CA -0.592 61.319 62.100 -0.316 0.000 1.119 287 T CB 0.319 69.087 68.868 -0.168 0.000 0.891 287 T HN 0.517 nan 8.240 nan 0.000 0.526 288 H N 1.666 120.475 119.070 -0.436 0.000 2.946 288 H HA 0.728 5.207 4.556 -0.127 0.000 0.365 288 H C -0.424 174.490 175.328 -0.691 0.000 1.197 288 H CA -1.113 54.523 56.048 -0.686 0.000 1.131 288 H CB 2.236 31.219 29.762 -1.298 0.000 1.849 288 H HN 0.638 nan 8.280 nan 0.000 0.555 289 R N 1.575 121.830 120.500 -0.408 0.000 2.523 289 R HA 0.215 4.479 4.340 -0.127 0.000 0.278 289 R C -1.471 174.725 176.300 -0.173 0.000 1.150 289 R CA -0.587 55.336 56.100 -0.296 0.000 0.987 289 R CB 0.775 30.988 30.300 -0.145 0.000 1.232 289 R HN 0.235 nan 8.270 nan 0.000 0.424 290 F N 4.507 124.505 119.950 0.080 0.000 2.506 290 F HA 0.141 4.591 4.527 -0.128 0.000 0.369 290 F C 1.883 177.698 175.800 0.025 0.000 1.114 290 F CA -0.027 58.025 58.000 0.086 0.000 1.121 290 F CB 0.491 39.546 39.000 0.091 0.000 1.104 290 F HN 0.431 nan 8.300 nan 0.000 0.564 291 R N 1.866 122.484 120.500 0.197 0.000 2.073 291 R HA -0.119 4.145 4.340 -0.127 0.000 0.229 291 R C 1.297 177.658 176.300 0.101 0.000 1.120 291 R CA 1.394 57.559 56.100 0.109 0.000 0.967 291 R CB -0.039 30.303 30.300 0.070 0.000 0.862 291 R HN 0.574 nan 8.270 nan 0.000 0.436 292 D N 0.829 121.291 120.400 0.104 0.000 2.078 292 D HA -0.173 4.391 4.640 -0.127 0.000 0.193 292 D C 1.982 178.336 176.300 0.090 0.000 0.990 292 D CA 1.472 55.506 54.000 0.056 0.000 0.827 292 D CB -0.225 40.589 40.800 0.024 0.000 0.975 292 D HN 0.355 nan 8.370 nan 0.000 0.451 293 Q N -0.255 119.597 119.800 0.086 0.000 2.311 293 Q HA 0.013 4.277 4.340 -0.127 0.000 0.203 293 Q C 0.073 176.107 176.000 0.057 0.000 0.954 293 Q CA 0.293 56.126 55.803 0.051 0.000 0.885 293 Q CB 0.182 28.861 28.738 -0.097 0.000 0.963 293 Q HN 0.294 nan 8.270 nan 0.000 0.471 294 Q N -0.907 118.949 119.800 0.094 0.000 2.493 294 Q HA -0.119 4.145 4.340 -0.127 0.000 0.278 294 Q C -1.110 174.861 176.000 -0.048 0.000 1.198 294 Q CA 0.461 56.295 55.803 0.050 0.000 0.880 294 Q CB -2.334 26.463 28.738 0.098 0.000 1.260 294 Q HN 0.293 nan 8.270 nan 0.000 0.470 295 V N -3.589 116.283 119.914 -0.070 0.000 3.007 295 V HA 0.875 4.919 4.120 -0.127 0.000 0.311 295 V C -2.564 173.460 176.094 -0.117 0.000 1.120 295 V CA -2.207 59.961 62.300 -0.220 0.000 0.980 295 V CB 2.292 33.701 31.823 -0.689 0.000 1.033 295 V HN -0.050 nan 8.190 nan 0.000 0.429 296 P HA 0.590 nan 4.420 nan 0.000 0.283 296 P C -1.891 175.290 177.300 -0.197 0.000 1.271 296 P CA -0.373 62.547 63.100 -0.300 0.000 0.841 296 P CB 1.578 32.976 31.700 -0.503 0.000 1.122 297 Y N -1.936 118.194 120.300 -0.283 0.000 2.571 297 Y HA 0.820 5.294 4.550 -0.128 0.000 0.341 297 Y C -1.805 174.015 175.900 -0.133 0.000 1.076 297 Y CA -1.435 56.505 58.100 -0.268 0.000 1.029 297 Y CB 0.851 38.953 38.460 -0.598 0.000 1.308 297 Y HN 0.624 nan 8.280 nan 0.000 0.461 298 A N 1.445 124.294 122.820 0.049 0.000 2.423 298 A HA 0.870 5.113 4.320 -0.127 0.000 0.304 298 A C -1.020 176.578 177.584 0.022 0.000 1.104 298 A CA -0.527 51.518 52.037 0.013 0.000 0.757 298 A CB 1.901 20.986 19.000 0.142 0.000 1.313 298 A HN 1.062 nan 8.150 nan 0.000 0.423 299 T N 0.273 114.884 114.554 0.094 0.000 2.956 299 T HA 0.619 4.893 4.350 -0.127 0.000 0.312 299 T C -1.603 173.179 174.700 0.135 0.000 1.151 299 T CA -0.592 61.628 62.100 0.200 0.000 1.024 299 T CB 1.047 70.074 68.868 0.265 0.000 1.140 299 T HN 0.946 nan 8.240 nan 0.000 0.473 300 K N 3.183 123.679 120.400 0.161 0.000 2.550 300 K HA 0.547 4.790 4.320 -0.127 0.000 0.252 300 K C 0.582 177.220 176.600 0.064 0.000 0.943 300 K CA 0.232 56.515 56.287 -0.006 0.000 0.806 300 K CB 1.243 33.554 32.500 -0.314 0.000 1.289 300 K HN 1.116 nan 8.250 nan 0.000 0.435 301 G N 3.915 112.745 108.800 0.050 0.000 2.611 301 G HA2 -0.408 3.475 3.960 -0.127 0.000 0.301 301 G HA3 -0.408 3.475 3.960 -0.127 0.000 0.301 301 G C 0.171 175.147 174.900 0.127 0.000 1.233 301 G CA 0.724 45.867 45.100 0.072 0.000 0.993 301 G HN 0.939 nan 8.290 nan 0.000 0.553 302 N N 0.960 119.742 118.700 0.137 0.000 2.251 302 N HA 0.172 4.836 4.740 -0.127 0.000 0.217 302 N C 0.248 175.892 175.510 0.223 0.000 1.124 302 N CA 0.412 53.560 53.050 0.164 0.000 0.843 302 N CB 0.453 39.013 38.487 0.122 0.000 1.024 302 N HN 0.551 nan 8.380 nan 0.000 0.501 303 Q N 0.210 120.177 119.800 0.277 0.000 2.230 303 Q HA 0.302 4.565 4.340 -0.127 0.000 0.253 303 Q C -1.413 174.860 176.000 0.455 0.000 0.919 303 Q CA -0.227 55.788 55.803 0.352 0.000 0.908 303 Q CB 1.805 30.802 28.738 0.431 0.000 1.245 303 Q HN 0.466 nan 8.270 nan 0.000 0.437 304 W N 2.782 124.218 121.300 0.227 0.000 2.830 304 W HA 0.544 5.127 4.660 -0.127 0.000 0.335 304 W C -1.562 175.068 176.519 0.185 0.000 1.043 304 W CA -0.507 56.987 57.345 0.248 0.000 1.239 304 W CB 1.177 30.765 29.460 0.214 0.000 1.378 304 W HN 0.282 nan 8.180 nan 0.000 0.456 305 V N 5.261 125.092 119.914 -0.138 0.000 2.540 305 V HA 0.790 4.834 4.120 -0.127 0.000 0.302 305 V C -0.046 175.956 176.094 -0.154 0.000 1.035 305 V CA -1.013 61.204 62.300 -0.138 0.000 0.873 305 V CB 1.218 32.801 31.823 -0.400 0.000 0.992 305 V HN 0.663 nan 8.190 nan 0.000 0.428 306 A N 5.077 127.935 122.820 0.064 0.000 2.271 306 A HA 0.924 5.167 4.320 -0.127 0.000 0.317 306 A C -0.867 176.792 177.584 0.125 0.000 1.245 306 A CA -0.368 51.670 52.037 0.002 0.000 0.857 306 A CB 0.562 19.571 19.000 0.014 0.000 1.175 306 A HN 1.226 nan 8.150 nan 0.000 0.512 307 Y N -0.228 120.089 120.300 0.028 0.000 2.896 307 Y HA 0.767 5.241 4.550 -0.128 0.000 0.317 307 Y C -1.284 174.721 175.900 0.174 0.000 1.444 307 Y CA -1.570 56.588 58.100 0.097 0.000 1.084 307 Y CB 0.903 39.397 38.460 0.057 0.000 1.382 307 Y HN 0.433 nan 8.280 nan 0.000 0.471 308 D N 0.977 121.420 120.400 0.072 0.000 2.646 308 D HA 0.305 4.869 4.640 -0.127 0.000 0.245 308 D C -1.543 174.748 176.300 -0.015 0.000 1.099 308 D CA -0.241 53.722 54.000 -0.063 0.000 0.849 308 D CB 2.460 43.222 40.800 -0.063 0.000 1.448 308 D HN 0.716 nan 8.370 nan 0.000 0.489 309 D N -0.551 119.819 120.400 -0.049 0.000 2.689 309 D HA 0.117 4.681 4.640 -0.127 0.000 0.255 309 D C 1.070 177.347 176.300 -0.040 0.000 1.113 309 D CA -0.421 53.588 54.000 0.014 0.000 1.115 309 D CB 0.692 41.627 40.800 0.226 0.000 1.334 309 D HN 0.127 nan 8.370 nan 0.000 0.621 310 Q N -0.722 119.085 119.800 0.012 0.000 2.077 310 Q HA -0.238 4.026 4.340 -0.127 0.000 0.206 310 Q C 1.479 177.483 176.000 0.007 0.000 0.989 310 Q CA 1.898 57.708 55.803 0.012 0.000 0.853 310 Q CB -0.225 28.545 28.738 0.054 0.000 0.907 310 Q HN 0.558 nan 8.270 nan 0.000 0.418 311 E N 0.865 121.074 120.200 0.015 0.000 2.077 311 E HA -0.168 4.105 4.350 -0.127 0.000 0.193 311 E C 2.088 178.681 176.600 -0.012 0.000 0.989 311 E CA 1.691 58.095 56.400 0.006 0.000 0.800 311 E CB -0.122 29.583 29.700 0.008 0.000 0.746 311 E HN 0.375 nan 8.360 nan 0.000 0.452 312 S N -1.090 114.588 115.700 -0.037 0.000 2.387 312 S HA -0.065 4.329 4.470 -0.127 0.000 0.226 312 S C 2.138 176.709 174.600 -0.049 0.000 1.026 312 S CA 0.999 59.165 58.200 -0.057 0.000 0.972 312 S CB -0.372 62.767 63.200 -0.102 0.000 0.814 312 S HN 0.123 nan 8.310 nan 0.000 0.477 313 V N 1.919 121.806 119.914 -0.046 0.000 2.548 313 V HA -0.022 4.022 4.120 -0.127 0.000 0.249 313 V C 2.659 178.744 176.094 -0.015 0.000 1.055 313 V CA 1.540 63.819 62.300 -0.036 0.000 1.065 313 V CB -0.491 31.301 31.823 -0.052 0.000 0.681 313 V HN 0.490 nan 8.190 nan 0.000 0.462 314 K N -0.178 120.217 120.400 -0.008 0.000 2.097 314 K HA -0.143 4.101 4.320 -0.127 0.000 0.205 314 K C 2.042 178.649 176.600 0.013 0.000 1.050 314 K CA 1.210 57.498 56.287 0.003 0.000 0.938 314 K CB -0.290 32.216 32.500 0.010 0.000 0.718 314 K HN 0.467 nan 8.250 nan 0.000 0.442 315 N N 1.225 119.933 118.700 0.014 0.000 2.120 315 N HA -0.162 4.501 4.740 -0.127 0.000 0.188 315 N C 1.636 177.167 175.510 0.036 0.000 1.024 315 N CA 1.300 54.371 53.050 0.035 0.000 0.852 315 N CB 0.109 38.612 38.487 0.027 0.000 1.003 315 N HN 0.141 nan 8.380 nan 0.000 0.424 316 K N 0.700 121.095 120.400 -0.007 0.000 2.032 316 K HA -0.076 4.168 4.320 -0.127 0.000 0.209 316 K C 2.073 178.706 176.600 0.056 0.000 1.048 316 K CA 1.316 57.596 56.287 -0.012 0.000 0.927 316 K CB -0.142 32.337 32.500 -0.034 0.000 0.712 316 K HN 0.152 nan 8.250 nan 0.000 0.441 317 A N 1.272 124.107 122.820 0.025 0.000 1.940 317 A HA -0.189 4.055 4.320 -0.127 0.000 0.219 317 A C 1.977 179.558 177.584 -0.005 0.000 1.176 317 A CA 1.428 53.463 52.037 -0.004 0.000 0.631 317 A CB -0.373 18.605 19.000 -0.036 0.000 0.814 317 A HN 0.225 nan 8.150 nan 0.000 0.446 318 R N -2.414 118.106 120.500 0.033 0.000 2.115 318 R HA -0.091 4.173 4.340 -0.127 0.000 0.226 318 R C 2.087 178.434 176.300 0.078 0.000 1.100 318 R CA 1.372 57.495 56.100 0.037 0.000 0.980 318 R CB -0.457 29.880 30.300 0.061 0.000 0.875 318 R HN 0.720 nan 8.270 nan 0.000 0.445 319 Y N 2.566 122.863 120.300 -0.004 0.000 2.097 319 Y HA -0.244 4.229 4.550 -0.128 0.000 0.282 319 Y C 2.148 178.050 175.900 0.002 0.000 1.152 319 Y CA 1.664 59.769 58.100 0.008 0.000 1.136 319 Y CB -0.199 38.236 38.460 -0.043 0.000 0.975 319 Y HN -0.012 nan 8.280 nan 0.000 0.498 320 L N -0.221 121.081 121.223 0.131 0.000 2.191 320 L HA -0.153 4.111 4.340 -0.127 0.000 0.212 320 L C 1.869 178.712 176.870 -0.045 0.000 1.103 320 L CA 1.902 56.761 54.840 0.031 0.000 0.769 320 L CB -1.238 40.877 42.059 0.093 0.000 0.908 320 L HN 0.287 nan 8.230 nan 0.000 0.438 321 K N 0.624 120.980 120.400 -0.073 0.000 2.007 321 K HA -0.090 4.154 4.320 -0.127 0.000 0.206 321 K C 1.918 178.518 176.600 -0.001 0.000 1.047 321 K CA 1.326 57.584 56.287 -0.049 0.000 0.937 321 K CB -0.048 32.394 32.500 -0.096 0.000 0.718 321 K HN 0.454 nan 8.250 nan 0.000 0.438 322 N N 0.970 119.636 118.700 -0.056 0.000 2.289 322 N HA -0.135 4.529 4.740 -0.127 0.000 0.184 322 N C 1.414 176.856 175.510 -0.114 0.000 1.016 322 N CA 0.970 53.978 53.050 -0.070 0.000 0.872 322 N CB -0.099 38.337 38.487 -0.085 0.000 0.973 322 N HN 0.156 nan 8.380 nan 0.000 0.433 323 R N 0.920 121.301 120.500 -0.199 0.000 2.320 323 R HA 0.098 4.362 4.340 -0.127 0.000 0.211 323 R C -0.186 176.081 176.300 -0.056 0.000 0.931 323 R CA -0.027 55.971 56.100 -0.170 0.000 1.071 323 R CB 0.052 30.175 30.300 -0.294 0.000 1.025 323 R HN 0.238 nan 8.270 nan 0.000 0.495 324 Q N 0.488 120.288 119.800 -0.000 0.000 2.439 324 Q HA -0.205 4.059 4.340 -0.127 0.000 0.325 324 Q C -0.607 175.441 176.000 0.079 0.000 1.372 324 Q CA 0.397 56.240 55.803 0.067 0.000 0.909 324 Q CB -1.534 27.226 28.738 0.037 0.000 1.167 324 Q HN 0.386 nan 8.270 nan 0.000 0.418 325 L N -1.140 120.140 121.223 0.095 0.000 2.490 325 L HA 0.381 4.645 4.340 -0.127 0.000 0.245 325 L C 1.629 178.591 176.870 0.154 0.000 1.185 325 L CA 0.396 55.295 54.840 0.097 0.000 0.813 325 L CB 0.146 42.256 42.059 0.084 0.000 1.233 325 L HN 0.396 nan 8.230 nan 0.000 0.489 326 A N -0.201 122.688 122.820 0.116 0.000 1.970 326 A HA 0.371 4.615 4.320 -0.127 0.000 0.216 326 A C 0.860 178.542 177.584 0.164 0.000 1.170 326 A CA 1.263 53.367 52.037 0.111 0.000 0.645 326 A CB -0.222 18.808 19.000 0.050 0.000 0.816 326 A HN 0.930 nan 8.150 nan 0.000 0.447 327 G N -2.705 106.163 108.800 0.114 0.000 2.399 327 G HA2 0.582 4.466 3.960 -0.127 0.000 0.256 327 G HA3 0.582 4.466 3.960 -0.127 0.000 0.256 327 G C -1.142 173.778 174.900 0.034 0.000 1.236 327 G CA 0.030 45.174 45.100 0.072 0.000 0.914 327 G HN 1.194 nan 8.290 nan 0.000 0.482 328 A N -0.445 122.387 122.820 0.021 0.000 2.413 328 A HA 0.857 5.100 4.320 -0.127 0.000 0.307 328 A C -0.433 177.200 177.584 0.082 0.000 1.087 328 A CA -0.487 51.584 52.037 0.057 0.000 0.750 328 A CB 1.966 20.989 19.000 0.039 0.000 1.296 328 A HN 1.493 nan 8.150 nan 0.000 0.423 329 M N 2.345 122.043 119.600 0.163 0.000 2.465 329 M HA 0.672 5.075 4.480 -0.127 0.000 0.316 329 M C -2.137 174.335 176.300 0.288 0.000 1.121 329 M CA -0.591 54.855 55.300 0.243 0.000 0.934 329 M CB 1.621 34.435 32.600 0.355 0.000 1.692 329 M HN 0.419 nan 8.290 nan 0.000 0.444 330 V N 4.785 124.880 119.914 0.302 0.000 2.540 330 V HA 0.476 4.520 4.120 -0.127 0.000 0.302 330 V C -1.332 174.977 176.094 0.358 0.000 1.035 330 V CA -0.575 61.883 62.300 0.264 0.000 0.873 330 V CB 2.136 34.049 31.823 0.150 0.000 0.992 330 V HN 0.873 nan 8.190 nan 0.000 0.428 331 W N 6.332 127.687 121.300 0.092 0.000 2.336 331 W HA 0.787 5.372 4.660 -0.124 0.000 0.315 331 W C -0.611 175.941 176.519 0.056 0.000 1.016 331 W CA -0.421 56.952 57.345 0.046 0.000 1.318 331 W CB 1.558 30.956 29.460 -0.103 0.000 1.247 331 W HN 0.706 nan 8.180 nan 0.000 0.414 332 A N 4.877 127.568 122.820 -0.215 0.000 2.609 332 A HA 0.439 4.682 4.320 -0.127 0.000 0.291 332 A C 0.027 177.502 177.584 -0.182 0.000 1.096 332 A CA -0.650 51.122 52.037 -0.442 0.000 0.684 332 A CB 1.352 19.642 19.000 -1.183 0.000 1.282 332 A HN 0.603 nan 8.150 nan 0.000 0.412 333 L N -0.143 121.019 121.223 -0.103 0.000 2.131 333 L HA -0.152 4.112 4.340 -0.127 0.000 0.210 333 L C 1.780 178.717 176.870 0.112 0.000 1.092 333 L CA 2.260 57.157 54.840 0.095 0.000 0.759 333 L CB -0.454 41.667 42.059 0.104 0.000 0.903 333 L HN 0.986 nan 8.230 nan 0.000 0.435 334 D N -0.814 119.500 120.400 -0.143 0.000 2.349 334 D HA -0.093 4.471 4.640 -0.127 0.000 0.224 334 D C 1.698 178.000 176.300 0.003 0.000 1.029 334 D CA 0.492 54.334 54.000 -0.263 0.000 0.879 334 D CB -0.071 40.428 40.800 -0.501 0.000 0.906 334 D HN 0.304 nan 8.370 nan 0.000 0.528 335 L N -0.509 120.725 121.223 0.018 0.000 2.640 335 L HA 0.225 4.489 4.340 -0.127 0.000 0.230 335 L C 0.853 177.868 176.870 0.242 0.000 1.123 335 L CA -0.235 54.661 54.840 0.094 0.000 0.900 335 L CB 0.021 42.065 42.059 -0.024 0.000 1.146 335 L HN 0.031 nan 8.230 nan 0.000 0.484 336 D N 0.144 120.734 120.400 0.317 0.000 2.423 336 D HA -0.008 4.555 4.640 -0.127 0.000 0.255 336 D C -0.343 176.188 176.300 0.384 0.000 1.174 336 D CA -0.310 53.904 54.000 0.357 0.000 1.008 336 D CB 1.118 42.135 40.800 0.361 0.000 1.101 336 D HN -0.159 nan 8.370 nan 0.000 0.516 337 D N 0.459 121.018 120.400 0.265 0.000 2.551 337 D HA 0.030 4.593 4.640 -0.127 0.000 0.223 337 D C 0.941 177.072 176.300 -0.280 0.000 1.144 337 D CA -0.294 53.698 54.000 -0.014 0.000 1.025 337 D CB -0.948 39.878 40.800 0.043 0.000 1.085 337 D HN 0.331 nan 8.370 nan 0.000 0.506 338 F N 0.950 120.622 119.950 -0.463 0.000 2.325 338 F HA 0.097 4.549 4.527 -0.124 0.000 0.299 338 F C 1.727 177.155 175.800 -0.619 0.000 1.090 338 F CA 0.403 57.832 58.000 -0.950 0.000 1.392 338 F CB -0.235 38.368 39.000 -0.661 0.000 1.053 338 F HN 0.054 nan 8.300 nan 0.000 0.521 339 R N 0.608 120.592 120.500 -0.861 0.000 2.127 339 R HA 0.245 4.509 4.340 -0.127 0.000 0.217 339 R C 1.449 177.575 176.300 -0.291 0.000 1.074 339 R CA 0.710 56.522 56.100 -0.480 0.000 0.991 339 R CB -0.422 29.562 30.300 -0.526 0.000 0.895 339 R HN 0.518 nan 8.270 nan 0.000 0.450 340 G N 1.028 109.662 108.800 -0.277 0.000 2.165 340 G HA2 -0.230 3.653 3.960 -0.127 0.000 0.226 340 G HA3 -0.230 3.653 3.960 -0.127 0.000 0.226 340 G C 0.473 175.317 174.900 -0.092 0.000 1.035 340 G CA 0.545 45.564 45.100 -0.134 0.000 0.744 340 G HN 0.442 nan 8.290 nan 0.000 0.501 341 T N -4.150 110.343 114.554 -0.101 0.000 3.209 341 T HA 0.514 4.788 4.350 -0.127 0.000 0.295 341 T C 1.261 175.840 174.700 -0.202 0.000 0.977 341 T CA 0.531 62.540 62.100 -0.151 0.000 0.922 341 T CB -0.073 68.649 68.868 -0.245 0.000 1.152 341 T HN 0.149 nan 8.240 nan 0.000 0.527 342 F N 0.790 120.638 119.950 -0.171 0.000 2.602 342 F HA 0.374 4.824 4.527 -0.128 0.000 0.284 342 F C 1.594 177.336 175.800 -0.097 0.000 1.111 342 F CA -0.485 57.441 58.000 -0.123 0.000 1.405 342 F CB 0.454 39.369 39.000 -0.141 0.000 1.121 342 F HN 0.228 nan 8.300 nan 0.000 0.603 343 c N 1.479 120.129 118.600 0.084 0.000 2.439 343 c HA 0.570 5.064 4.570 -0.127 0.000 0.411 343 c C 1.600 175.705 174.090 0.025 0.000 1.337 343 c CA -0.123 56.204 56.329 -0.004 0.000 1.716 343 c CB -1.873 40.602 42.510 -0.058 0.000 2.332 343 c HN 0.846 nan 8.230 nan 0.000 0.594 344 G N 1.864 110.685 108.800 0.034 0.000 2.677 344 G HA2 -0.341 3.542 3.960 -0.127 0.000 0.321 344 G HA3 -0.341 3.542 3.960 -0.127 0.000 0.321 344 G C 0.383 175.296 174.900 0.021 0.000 1.181 344 G CA 0.543 45.662 45.100 0.033 0.000 0.965 344 G HN 0.899 nan 8.290 nan 0.000 0.548 345 Q N 1.389 121.209 119.800 0.033 0.000 2.568 345 Q HA 0.002 4.266 4.340 -0.127 0.000 0.367 345 Q C -0.354 175.660 176.000 0.023 0.000 1.138 345 Q CA 1.157 56.979 55.803 0.032 0.000 1.109 345 Q CB -0.097 28.670 28.738 0.048 0.000 1.138 345 Q HN 0.530 nan 8.270 nan 0.000 0.419 346 N N 3.510 122.218 118.700 0.013 0.000 2.895 346 N HA 0.298 4.962 4.740 -0.127 0.000 0.277 346 N C -1.205 174.316 175.510 0.018 0.000 1.185 346 N CA 0.068 53.120 53.050 0.003 0.000 1.106 346 N CB 0.286 38.770 38.487 -0.005 0.000 1.422 346 N HN 0.489 nan 8.380 nan 0.000 0.521 347 L N 0.518 121.758 121.223 0.028 0.000 2.482 347 L HA 0.459 4.722 4.340 -0.127 0.000 0.263 347 L C -0.619 176.279 176.870 0.047 0.000 0.957 347 L CA -0.541 54.331 54.840 0.052 0.000 0.836 347 L CB 2.130 44.233 42.059 0.073 0.000 1.324 347 L HN 0.174 nan 8.230 nan 0.000 0.406 348 T N 2.750 117.339 114.554 0.059 0.000 2.867 348 T HA 0.498 4.771 4.350 -0.127 0.000 0.282 348 T C -0.234 174.551 174.700 0.141 0.000 1.000 348 T CA 0.097 62.193 62.100 -0.007 0.000 1.042 348 T CB 0.248 69.103 68.868 -0.021 0.000 0.973 348 T HN 0.427 nan 8.240 nan 0.000 0.465 349 F N 3.021 123.042 119.950 0.119 0.000 2.905 349 F HA -0.119 4.333 4.527 -0.126 0.000 0.291 349 F C -2.075 173.790 175.800 0.109 0.000 1.002 349 F CA -0.112 57.964 58.000 0.127 0.000 0.978 349 F CB -1.782 37.282 39.000 0.107 0.000 1.036 349 F HN 0.552 nan 8.300 nan 0.000 0.820 350 P HA -0.176 nan 4.420 nan 0.000 0.213 350 P C 1.951 179.335 177.300 0.141 0.000 1.170 350 P CA 1.080 64.297 63.100 0.195 0.000 0.893 350 P CB 0.236 32.088 31.700 0.253 0.000 0.784 351 L N -0.727 120.551 121.223 0.093 0.000 1.989 351 L HA -0.164 4.100 4.340 -0.127 0.000 0.211 351 L C 2.339 179.238 176.870 0.049 0.000 1.071 351 L CA 2.240 57.068 54.840 -0.020 0.000 0.749 351 L CB -2.126 39.846 42.059 -0.145 0.000 0.890 351 L HN 0.019 nan 8.230 nan 0.000 0.431 352 T N -1.679 112.945 114.554 0.116 0.000 2.746 352 T HA -0.147 4.126 4.350 -0.127 0.000 0.267 352 T C 2.125 176.867 174.700 0.071 0.000 1.039 352 T CA 1.496 63.648 62.100 0.087 0.000 1.142 352 T CB -0.261 68.649 68.868 0.070 0.000 0.866 352 T HN 0.218 nan 8.240 nan 0.000 0.444 353 S N 1.070 116.837 115.700 0.112 0.000 2.400 353 S HA -0.043 4.350 4.470 -0.127 0.000 0.232 353 S C 2.497 177.132 174.600 0.058 0.000 1.025 353 S CA 0.921 59.173 58.200 0.086 0.000 0.993 353 S CB -0.462 62.807 63.200 0.115 0.000 0.808 353 S HN 0.600 nan 8.310 nan 0.000 0.478 354 A N 0.930 123.783 122.820 0.055 0.000 1.930 354 A HA -0.021 4.223 4.320 -0.127 0.000 0.217 354 A C 2.013 179.608 177.584 0.019 0.000 1.175 354 A CA 1.081 53.140 52.037 0.036 0.000 0.627 354 A CB -0.541 18.478 19.000 0.030 0.000 0.815 354 A HN 0.480 nan 8.150 nan 0.000 0.443 355 I N -0.561 120.019 120.570 0.016 0.000 2.163 355 I HA -0.243 3.851 4.170 -0.127 0.000 0.240 355 I C 2.446 178.559 176.117 -0.006 0.000 1.081 355 I CA 1.791 63.092 61.300 0.001 0.000 1.353 355 I CB -0.218 37.787 38.000 0.008 0.000 1.054 355 I HN 0.303 nan 8.210 nan 0.000 0.407 356 K N 0.670 121.075 120.400 0.008 0.000 2.107 356 K HA -0.296 3.948 4.320 -0.127 0.000 0.211 356 K C 1.701 178.310 176.600 0.013 0.000 1.049 356 K CA 2.231 58.526 56.287 0.013 0.000 0.927 356 K CB -0.135 32.381 32.500 0.028 0.000 0.714 356 K HN 0.272 nan 8.250 nan 0.000 0.452 357 D N -0.154 120.257 120.400 0.018 0.000 2.117 357 D HA -0.130 4.433 4.640 -0.127 0.000 0.197 357 D C 1.902 178.207 176.300 0.007 0.000 0.987 357 D CA 1.008 55.020 54.000 0.020 0.000 0.829 357 D CB -0.114 40.701 40.800 0.025 0.000 0.961 357 D HN 0.050 nan 8.370 nan 0.000 0.460 358 V N 0.753 120.660 119.914 -0.011 0.000 2.307 358 V HA -0.192 3.852 4.120 -0.127 0.000 0.245 358 V C 2.364 178.417 176.094 -0.069 0.000 1.045 358 V CA 0.909 63.191 62.300 -0.031 0.000 1.024 358 V CB -0.289 31.510 31.823 -0.040 0.000 0.651 358 V HN 0.151 nan 8.190 nan 0.000 0.449 359 L N 0.460 121.617 121.223 -0.110 0.000 2.187 359 L HA -0.077 4.187 4.340 -0.127 0.000 0.213 359 L C 2.324 179.205 176.870 0.018 0.000 1.100 359 L CA 2.142 56.865 54.840 -0.196 0.000 0.765 359 L CB -1.313 40.642 42.059 -0.173 0.000 0.904 359 L HN 0.348 nan 8.230 nan 0.000 0.437 360 A N -2.033 120.814 122.820 0.045 0.000 2.251 360 A HA 0.134 4.377 4.320 -0.127 0.000 0.209 360 A C 1.473 179.106 177.584 0.082 0.000 1.187 360 A CA 0.174 52.262 52.037 0.086 0.000 0.823 360 A CB -0.135 18.902 19.000 0.060 0.000 0.846 360 A HN 0.213 nan 8.150 nan 0.000 0.486 361 R N -1.780 118.762 120.500 0.070 0.000 3.067 361 R HA 0.582 4.846 4.340 -0.127 0.000 0.222 361 R C 0.254 176.608 176.300 0.090 0.000 1.551 361 R CA -0.308 55.831 56.100 0.064 0.000 1.034 361 R CB 0.298 30.623 30.300 0.041 0.000 1.889 361 R HN 0.076 nan 8.270 nan 0.000 0.526 362 V N 0.000 119.955 119.914 0.069 0.000 2.409 362 V HA 0.000 4.044 4.120 -0.127 0.000 0.244 362 V CA 0.000 62.343 62.300 0.071 0.000 1.235 362 V CB 0.000 31.851 31.823 0.046 0.000 1.184 362 V HN 0.000 nan 8.190 nan 0.000 0.556