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 3o77_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPGSSRRKWN KTGHAVRAIG XXSSLENVYI MADKQKNGIK ANFKIRHNVE DATA SEQUENCE DGSVQLADHY QQNTPIGDGP VLLPDNHYLS FQSVLSKDPN EKRDHMVLLE DATA SEQUENCE FVTAAGXXXX XXXXXXXXXX XXXXXSKGEE LFTGVVPILV ELDGDVNGHK DATA SEQUENCE FSVSGEGEGD ATYGKLTLKL ICTTGKLPVP WPTLVTTLXX XLKCFARYPD DATA SEQUENCE HMKQHDFFKS AMPEGYVQER TIFFKDDGNY KTRAEVKFEG DTLVNRIELK DATA SEQUENCE GIGFKEDGNI LGHKLEYNSR DQLTEEQIAE FKEAFSLFDK DGDGTITTKE DATA SEQUENCE LGTVMRSLGQ NPTEAELQDM INEVDXXXXG TIDFPEFLTM MARKMKDTDS DATA SEQUENCE EEEIREAFRV FDKDGNGYIS AAELRHVMTN LGEKLTDEEV DEMIREADID DATA SEQUENCE GDGQVNYEEF VQMMTA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 1 G C 0.000 174.921 174.900 0.034 0.000 0.946 1 G CA 0.000 45.115 45.100 0.025 0.000 0.502 2 P HA 0.046 nan 4.420 nan 0.000 0.216 2 P C 1.979 179.309 177.300 0.050 0.000 1.150 2 P CA 2.061 65.189 63.100 0.047 0.000 0.837 2 P CB -0.233 31.488 31.700 0.034 0.000 0.786 3 G N 0.152 108.973 108.800 0.035 0.000 2.433 3 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.216 3 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.216 3 G C 1.726 176.648 174.900 0.037 0.000 1.186 3 G CA 1.414 46.532 45.100 0.031 0.000 0.779 3 G HN 0.415 nan 8.290 nan 0.000 0.543 4 S N 0.405 116.124 115.700 0.032 0.000 2.406 4 S HA -0.034 4.432 4.470 -0.007 0.000 0.228 4 S C 2.430 177.054 174.600 0.040 0.000 1.020 4 S CA 1.550 59.767 58.200 0.028 0.000 0.965 4 S CB -0.283 62.926 63.200 0.015 0.000 0.798 4 S HN 0.233 nan 8.310 nan 0.000 0.488 5 S N 2.043 117.779 115.700 0.060 0.000 2.343 5 S HA -0.070 4.396 4.470 -0.007 0.000 0.219 5 S C 1.966 176.688 174.600 0.204 0.000 1.033 5 S CA 1.229 59.486 58.200 0.095 0.000 1.014 5 S CB -0.458 62.822 63.200 0.134 0.000 0.915 5 S HN 0.545 nan 8.310 nan 0.000 0.435 6 R N 0.961 121.586 120.500 0.209 0.000 2.113 6 R HA -0.171 4.164 4.340 -0.007 0.000 0.244 6 R C 2.571 178.975 176.300 0.173 0.000 1.142 6 R CA 1.783 58.009 56.100 0.210 0.000 0.953 6 R CB -0.228 30.126 30.300 0.091 0.000 0.860 6 R HN 0.300 nan 8.270 nan 0.000 0.438 7 R N 0.832 121.393 120.500 0.101 0.000 2.082 7 R HA -0.207 4.129 4.340 -0.007 0.000 0.234 7 R C 2.065 178.412 176.300 0.079 0.000 1.136 7 R CA 2.276 58.417 56.100 0.069 0.000 0.935 7 R CB -0.131 30.190 30.300 0.036 0.000 0.842 7 R HN 0.073 nan 8.270 nan 0.000 0.430 8 K N -0.437 119.993 120.400 0.051 0.000 2.052 8 K HA -0.239 4.077 4.320 -0.007 0.000 0.215 8 K C 1.844 178.465 176.600 0.035 0.000 1.053 8 K CA 2.527 58.814 56.287 -0.001 0.000 0.934 8 K CB -0.403 32.043 32.500 -0.090 0.000 0.717 8 K HN 0.345 nan 8.250 nan 0.000 0.450 9 W N 0.898 122.217 121.300 0.031 0.000 2.355 9 W HA -0.150 4.506 4.660 -0.006 0.000 0.309 9 W C 2.301 178.812 176.519 -0.013 0.000 1.206 9 W CA 1.156 58.502 57.345 0.002 0.000 1.284 9 W CB -0.330 29.088 29.460 -0.069 0.000 1.145 9 W HN 0.271 nan 8.180 nan 0.000 0.502 10 N N 0.480 119.320 118.700 0.233 0.000 2.216 10 N HA -0.169 4.567 4.740 -0.007 0.000 0.183 10 N C 2.003 177.601 175.510 0.146 0.000 1.017 10 N CA 2.064 55.190 53.050 0.128 0.000 0.861 10 N CB -0.084 38.442 38.487 0.066 0.000 0.986 10 N HN 0.191 nan 8.380 nan 0.000 0.428 11 K N 0.542 121.019 120.400 0.128 0.000 2.062 11 K HA -0.015 4.301 4.320 -0.007 0.000 0.205 11 K C 2.133 178.845 176.600 0.187 0.000 1.051 11 K CA 1.642 58.002 56.287 0.120 0.000 0.941 11 K CB -1.431 31.101 32.500 0.053 0.000 0.719 11 K HN 0.248 nan 8.250 nan 0.000 0.440 12 T N 0.242 114.907 114.554 0.185 0.000 2.652 12 T HA -0.075 4.270 4.350 -0.007 0.000 0.267 12 T C 2.235 177.134 174.700 0.331 0.000 1.039 12 T CA 1.444 63.682 62.100 0.231 0.000 1.153 12 T CB -0.756 68.265 68.868 0.254 0.000 0.863 12 T HN 0.645 nan 8.240 nan 0.000 0.428 13 G N 0.601 109.625 108.800 0.374 0.000 2.469 13 G HA2 -0.343 3.613 3.960 -0.007 0.000 0.219 13 G HA3 -0.343 3.613 3.960 -0.007 0.000 0.219 13 G C 1.270 176.326 174.900 0.260 0.000 1.150 13 G CA 1.620 46.933 45.100 0.355 0.000 0.763 13 G HN 0.702 nan 8.290 nan 0.000 0.561 14 H N 0.956 120.106 119.070 0.133 0.000 2.319 14 H HA 0.103 4.655 4.556 -0.007 0.000 0.299 14 H C 2.677 178.062 175.328 0.095 0.000 1.092 14 H CA 2.091 58.195 56.048 0.093 0.000 1.302 14 H CB -0.238 29.562 29.762 0.062 0.000 1.373 14 H HN 0.300 nan 8.280 nan 0.000 0.497 15 A N 0.116 123.041 122.820 0.174 0.000 1.877 15 A HA -0.120 4.195 4.320 -0.007 0.000 0.216 15 A C 2.698 180.301 177.584 0.031 0.000 1.186 15 A CA 1.718 53.809 52.037 0.091 0.000 0.620 15 A CB -0.973 18.103 19.000 0.126 0.000 0.822 15 A HN 0.352 nan 8.150 nan 0.000 0.443 16 V N 0.085 120.060 119.914 0.102 0.000 2.295 16 V HA -0.270 3.846 4.120 -0.007 0.000 0.246 16 V C 2.644 178.788 176.094 0.082 0.000 1.049 16 V CA 2.192 64.556 62.300 0.107 0.000 1.024 16 V CB -0.827 31.132 31.823 0.226 0.000 0.648 16 V HN 0.518 nan 8.190 nan 0.000 0.447 17 R N 0.191 120.740 120.500 0.082 0.000 2.096 17 R HA -0.206 4.130 4.340 -0.007 0.000 0.240 17 R C 2.389 178.663 176.300 -0.043 0.000 1.139 17 R CA 1.643 57.763 56.100 0.033 0.000 0.952 17 R CB -0.736 29.573 30.300 0.016 0.000 0.854 17 R HN 0.536 nan 8.270 nan 0.000 0.436 18 A N 1.471 124.209 122.820 -0.136 0.000 2.076 18 A HA -0.105 4.211 4.320 -0.007 0.000 0.220 18 A C 0.946 178.490 177.584 -0.067 0.000 1.160 18 A CA 0.797 52.743 52.037 -0.152 0.000 0.653 18 A CB -0.353 18.516 19.000 -0.218 0.000 0.801 18 A HN 0.106 nan 8.150 nan 0.000 0.455 19 I N 1.332 121.879 120.570 -0.038 0.000 2.624 19 I HA 0.199 4.365 4.170 -0.007 0.000 0.307 19 I C 0.938 177.046 176.117 -0.015 0.000 1.191 19 I CA -0.285 61.002 61.300 -0.021 0.000 1.708 19 I CB -1.812 36.181 38.000 -0.011 0.000 1.521 19 I HN 0.120 nan 8.210 nan 0.000 0.805 24 S N 2.557 118.268 115.700 0.017 0.000 2.470 24 S HA 0.235 4.701 4.470 -0.007 0.000 0.225 24 S C 0.517 175.142 174.600 0.042 0.000 1.006 24 S CA 0.243 58.461 58.200 0.031 0.000 0.934 24 S CB -0.225 62.996 63.200 0.035 0.000 0.778 24 S HN 0.599 nan 8.310 nan 0.000 0.517 25 L N 2.027 123.265 121.223 0.025 0.000 2.343 25 L HA 0.585 4.921 4.340 -0.007 0.000 0.275 25 L C -0.363 176.522 176.870 0.026 0.000 1.056 25 L CA 0.253 55.111 54.840 0.030 0.000 0.804 25 L CB 1.154 43.211 42.059 -0.004 0.000 1.203 25 L HN -0.078 nan 8.230 nan 0.000 0.440 26 E N 2.358 122.590 120.200 0.054 0.000 2.422 26 E HA 0.262 4.607 4.350 -0.007 0.000 0.289 26 E C -1.678 174.963 176.600 0.068 0.000 0.985 26 E CA -0.623 55.791 56.400 0.024 0.000 0.812 26 E CB 1.564 31.247 29.700 -0.029 0.000 1.226 26 E HN 0.750 nan 8.360 nan 0.000 0.419 27 N N 0.372 119.095 118.700 0.039 0.000 2.487 27 N HA 0.528 5.264 4.740 -0.007 0.000 0.292 27 N C -1.116 174.470 175.510 0.127 0.000 1.108 27 N CA -0.359 52.748 53.050 0.095 0.000 0.956 27 N CB 1.854 40.328 38.487 -0.021 0.000 1.176 27 N HN 0.048 nan 8.380 nan 0.000 0.484 28 V N 2.176 122.216 119.914 0.211 0.000 2.577 28 V HA 0.213 4.329 4.120 -0.007 0.000 0.303 28 V C -1.255 174.962 176.094 0.204 0.000 1.042 28 V CA -0.779 61.566 62.300 0.075 0.000 0.872 28 V CB 1.103 32.754 31.823 -0.287 0.000 0.998 28 V HN 0.594 nan 8.190 nan 0.000 0.423 29 Y N 5.755 126.030 120.300 -0.042 0.000 2.452 29 Y HA 0.544 5.090 4.550 -0.007 0.000 0.348 29 Y C -0.004 175.747 175.900 -0.249 0.000 0.985 29 Y CA -0.798 57.073 58.100 -0.382 0.000 1.214 29 Y CB 0.688 38.918 38.460 -0.383 0.000 1.136 29 Y HN 0.541 nan 8.280 nan 0.000 0.523 30 I N 7.859 128.029 120.570 -0.667 0.000 2.325 30 I HA 0.245 4.411 4.170 -0.007 0.000 0.291 30 I C -0.384 175.300 176.117 -0.723 0.000 1.019 30 I CA -0.087 60.870 61.300 -0.572 0.000 1.302 30 I CB 0.677 38.352 38.000 -0.540 0.000 1.401 30 I HN 0.500 nan 8.210 nan 0.000 0.485 31 M N 5.935 125.255 119.600 -0.467 0.000 2.294 31 M HA 0.538 5.014 4.480 -0.007 0.000 0.335 31 M C -0.008 176.145 176.300 -0.244 0.000 1.079 31 M CA -0.692 54.382 55.300 -0.377 0.000 0.982 31 M CB 1.842 34.301 32.600 -0.235 0.000 1.651 31 M HN 0.591 nan 8.290 nan 0.000 0.437 32 A N 1.780 124.485 122.820 -0.193 0.000 2.520 32 A HA 0.166 4.482 4.320 -0.007 0.000 0.245 32 A C -0.410 177.090 177.584 -0.140 0.000 1.072 32 A CA 0.057 51.992 52.037 -0.168 0.000 0.761 32 A CB -0.087 18.843 19.000 -0.117 0.000 1.004 32 A HN 0.786 nan 8.150 nan 0.000 0.499 33 D N 2.513 122.818 120.400 -0.159 0.000 2.472 33 D HA 0.476 5.112 4.640 -0.007 0.000 0.234 33 D C 1.228 177.472 176.300 -0.093 0.000 1.088 33 D CA 0.286 54.220 54.000 -0.111 0.000 0.882 33 D CB 0.857 41.589 40.800 -0.113 0.000 1.037 33 D HN 0.547 nan 8.370 nan 0.000 0.520 34 K N 2.048 122.409 120.400 -0.065 0.000 2.001 34 K HA -0.131 4.185 4.320 -0.007 0.000 0.214 34 K C 1.258 177.837 176.600 -0.035 0.000 1.050 34 K CA 2.041 58.299 56.287 -0.048 0.000 0.934 34 K CB -1.565 30.914 32.500 -0.034 0.000 0.718 34 K HN 0.615 nan 8.250 nan 0.000 0.443 35 Q N -1.156 118.628 119.800 -0.027 0.000 2.352 35 Q HA 0.408 4.744 4.340 -0.007 0.000 0.260 35 Q C 0.549 176.538 176.000 -0.019 0.000 0.976 35 Q CA 0.313 56.106 55.803 -0.016 0.000 0.881 35 Q CB 1.141 29.872 28.738 -0.011 0.000 1.235 35 Q HN 0.802 nan 8.270 nan 0.000 0.419 36 K N 0.101 120.497 120.400 -0.006 0.000 3.547 36 K HA -0.295 4.021 4.320 -0.007 0.000 0.309 36 K C 0.578 177.179 176.600 0.002 0.000 1.324 36 K CA 1.272 57.560 56.287 0.002 0.000 0.988 36 K CB -2.728 29.770 32.500 -0.003 0.000 1.261 36 K HN 1.389 nan 8.250 nan 0.000 0.444 37 N N -0.856 117.838 118.700 -0.010 0.000 2.721 37 N HA -0.203 4.533 4.740 -0.007 0.000 0.249 37 N C 0.049 175.563 175.510 0.008 0.000 1.072 37 N CA 1.530 54.587 53.050 0.011 0.000 0.710 37 N CB -0.956 37.563 38.487 0.053 0.000 0.993 37 N HN 1.017 nan 8.380 nan 0.000 0.547 38 G N -1.270 107.433 108.800 -0.162 0.000 3.085 38 G HA2 0.709 4.665 3.960 -0.007 0.000 0.264 38 G HA3 0.709 4.665 3.960 -0.007 0.000 0.264 38 G C -0.768 173.741 174.900 -0.652 0.000 1.206 38 G CA -0.222 44.566 45.100 -0.519 0.000 0.809 38 G HN 0.471 nan 8.290 nan 0.000 0.592 39 I N -2.090 118.041 120.570 -0.731 0.000 3.108 39 I HA 0.881 5.047 4.170 -0.007 0.000 0.312 39 I C -0.519 175.454 176.117 -0.241 0.000 1.095 39 I CA -1.327 59.682 61.300 -0.485 0.000 1.000 39 I CB 2.398 40.059 38.000 -0.565 0.000 1.229 39 I HN 0.819 nan 8.210 nan 0.000 0.454 40 K N 2.163 122.476 120.400 -0.146 0.000 2.522 40 K HA 1.008 5.324 4.320 -0.007 0.000 0.275 40 K C -1.621 174.978 176.600 -0.003 0.000 1.006 40 K CA -1.072 55.194 56.287 -0.034 0.000 0.890 40 K CB 2.245 34.740 32.500 -0.008 0.000 1.475 40 K HN 1.294 nan 8.250 nan 0.000 0.441 41 A N 0.710 123.581 122.820 0.085 0.000 2.599 41 A HA 0.432 4.748 4.320 -0.007 0.000 0.294 41 A C -1.996 175.683 177.584 0.159 0.000 1.055 41 A CA -0.831 51.285 52.037 0.131 0.000 0.683 41 A CB 1.632 20.738 19.000 0.177 0.000 1.278 41 A HN 0.827 nan 8.150 nan 0.000 0.412 42 N N 0.605 119.385 118.700 0.134 0.000 2.310 42 N HA 0.787 5.523 4.740 -0.007 0.000 0.292 42 N C -1.466 174.077 175.510 0.055 0.000 1.049 42 N CA -0.339 52.652 53.050 -0.098 0.000 0.849 42 N CB 1.764 40.132 38.487 -0.199 0.000 1.532 42 N HN 0.907 nan 8.380 nan 0.000 0.479 43 F N -0.010 119.825 119.950 -0.192 0.000 2.654 43 F HA 0.583 5.105 4.527 -0.007 0.000 0.308 43 F C -1.551 174.160 175.800 -0.148 0.000 1.108 43 F CA -1.028 56.887 58.000 -0.142 0.000 0.957 43 F CB 0.989 39.906 39.000 -0.138 0.000 1.309 43 F HN 0.142 nan 8.300 nan 0.000 0.446 44 K N 2.309 122.712 120.400 0.004 0.000 2.182 44 K HA 0.696 5.012 4.320 -0.007 0.000 0.262 44 K C -1.441 175.143 176.600 -0.026 0.000 0.957 44 K CA -0.530 55.726 56.287 -0.052 0.000 0.842 44 K CB 2.174 34.653 32.500 -0.035 0.000 1.099 44 K HN 0.584 nan 8.250 nan 0.000 0.438 45 I N 2.219 122.741 120.570 -0.081 0.000 2.460 45 I HA 0.327 4.493 4.170 -0.007 0.000 0.298 45 I C -0.372 175.627 176.117 -0.196 0.000 0.989 45 I CA -0.492 60.712 61.300 -0.160 0.000 1.173 45 I CB 1.623 39.481 38.000 -0.237 0.000 1.338 45 I HN 0.362 nan 8.210 nan 0.000 0.456 46 R N 4.999 125.382 120.500 -0.195 0.000 2.310 46 R HA 0.390 4.726 4.340 -0.007 0.000 0.316 46 R C -1.034 175.210 176.300 -0.093 0.000 1.004 46 R CA -0.671 55.369 56.100 -0.101 0.000 0.900 46 R CB 0.549 30.830 30.300 -0.031 0.000 1.152 46 R HN 0.491 nan 8.270 nan 0.000 0.513 47 H N 1.760 120.889 119.070 0.098 0.000 2.580 47 H HA 0.134 4.687 4.556 -0.006 0.000 0.322 47 H C -0.128 175.242 175.328 0.070 0.000 1.082 47 H CA -0.400 55.705 56.048 0.095 0.000 1.383 47 H CB 1.017 30.858 29.762 0.131 0.000 1.450 47 H HN 0.462 nan 8.280 nan 0.000 0.505 48 N N 1.446 120.251 118.700 0.176 0.000 2.513 48 N HA 0.129 4.865 4.740 -0.007 0.000 0.268 48 N C -0.484 175.086 175.510 0.099 0.000 1.180 48 N CA -0.295 52.821 53.050 0.110 0.000 0.948 48 N CB 1.051 39.586 38.487 0.080 0.000 1.083 48 N HN 0.197 nan 8.380 nan 0.000 0.455 49 V N 1.917 121.871 119.914 0.067 0.000 2.532 49 V HA 0.089 4.205 4.120 -0.007 0.000 0.295 49 V C 1.199 177.308 176.094 0.025 0.000 1.041 49 V CA -0.476 61.851 62.300 0.045 0.000 0.926 49 V CB 1.642 33.484 31.823 0.032 0.000 0.992 49 V HN 0.752 nan 8.190 nan 0.000 0.457 50 E N 2.022 122.236 120.200 0.024 0.000 2.219 50 E HA -0.236 4.110 4.350 -0.007 0.000 0.198 50 E C 1.053 177.649 176.600 -0.007 0.000 0.998 50 E CA 1.624 58.034 56.400 0.016 0.000 0.818 50 E CB 0.069 29.781 29.700 0.020 0.000 0.741 50 E HN 0.955 nan 8.360 nan 0.000 0.477 51 D N -1.495 118.893 120.400 -0.020 0.000 2.370 51 D HA 0.071 4.707 4.640 -0.007 0.000 0.230 51 D C 1.127 177.371 176.300 -0.093 0.000 1.143 51 D CA 0.546 54.517 54.000 -0.048 0.000 0.834 51 D CB 0.039 40.814 40.800 -0.042 0.000 0.944 51 D HN 0.170 nan 8.370 nan 0.000 0.504 52 G N 0.105 108.856 108.800 -0.081 0.000 2.212 52 G HA2 -0.348 3.608 3.960 -0.007 0.000 0.266 52 G HA3 -0.348 3.608 3.960 -0.007 0.000 0.266 52 G C 0.636 175.477 174.900 -0.099 0.000 0.978 52 G CA 0.799 45.825 45.100 -0.123 0.000 0.632 52 G HN 0.836 nan 8.290 nan 0.000 0.537 53 S N -1.260 114.402 115.700 -0.063 0.000 2.632 53 S HA 0.759 5.225 4.470 -0.007 0.000 0.267 53 S C 0.047 174.656 174.600 0.014 0.000 1.193 53 S CA -0.030 58.155 58.200 -0.025 0.000 1.003 53 S CB 2.275 65.465 63.200 -0.017 0.000 1.073 53 S HN 1.067 nan 8.310 nan 0.000 0.553 54 V N 1.388 121.322 119.914 0.034 0.000 2.709 54 V HA 0.476 4.592 4.120 -0.007 0.000 0.308 54 V C -0.964 175.180 176.094 0.085 0.000 1.062 54 V CA -0.592 61.746 62.300 0.063 0.000 0.901 54 V CB 1.854 33.709 31.823 0.053 0.000 1.003 54 V HN 0.934 nan 8.190 nan 0.000 0.425 55 Q N 3.567 123.448 119.800 0.135 0.000 2.360 55 Q HA 0.519 4.855 4.340 -0.007 0.000 0.254 55 Q C -1.050 175.076 176.000 0.210 0.000 0.975 55 Q CA -0.162 55.753 55.803 0.186 0.000 0.912 55 Q CB 1.382 30.260 28.738 0.234 0.000 1.212 55 Q HN 0.659 nan 8.270 nan 0.000 0.452 56 L N 3.196 124.509 121.223 0.150 0.000 2.397 56 L HA 0.691 5.026 4.340 -0.007 0.000 0.271 56 L C -0.877 176.051 176.870 0.097 0.000 1.148 56 L CA 0.299 55.193 54.840 0.091 0.000 0.825 56 L CB 1.122 43.208 42.059 0.046 0.000 1.117 56 L HN 0.764 nan 8.230 nan 0.000 0.456 57 A N 3.814 126.627 122.820 -0.012 0.000 2.410 57 A HA 0.415 4.731 4.320 -0.007 0.000 0.289 57 A C -1.233 176.242 177.584 -0.182 0.000 1.200 57 A CA -0.646 51.242 52.037 -0.248 0.000 0.751 57 A CB 0.468 19.362 19.000 -0.176 0.000 1.161 57 A HN 0.605 nan 8.150 nan 0.000 0.459 58 D N 1.705 121.961 120.400 -0.239 0.000 2.317 58 D HA 0.395 5.030 4.640 -0.007 0.000 0.234 58 D C -0.739 175.378 176.300 -0.305 0.000 1.112 58 D CA 0.284 54.187 54.000 -0.161 0.000 0.840 58 D CB 0.491 41.295 40.800 0.007 0.000 1.078 58 D HN 0.579 nan 8.370 nan 0.000 0.486 59 H N 2.502 121.171 119.070 -0.668 0.000 2.467 59 H HA 0.374 4.926 4.556 -0.007 0.000 0.326 59 H C -0.781 174.080 175.328 -0.778 0.000 1.094 59 H CA -0.201 55.392 56.048 -0.758 0.000 1.253 59 H CB 0.729 29.600 29.762 -1.485 0.000 1.439 59 H HN 0.300 nan 8.280 nan 0.000 0.479 60 Y N 1.113 121.353 120.300 -0.099 0.000 2.406 60 Y HA 0.327 4.872 4.550 -0.007 0.000 0.340 60 Y C -0.219 175.703 175.900 0.038 0.000 0.975 60 Y CA -0.740 57.362 58.100 0.004 0.000 1.056 60 Y CB 2.006 40.505 38.460 0.065 0.000 1.210 60 Y HN 0.555 nan 8.280 nan 0.000 0.448 61 Q N 2.826 122.752 119.800 0.210 0.000 2.345 61 Q HA 0.602 4.938 4.340 -0.007 0.000 0.275 61 Q C -1.936 174.154 176.000 0.150 0.000 1.063 61 Q CA -0.935 54.983 55.803 0.191 0.000 0.819 61 Q CB 2.227 31.116 28.738 0.252 0.000 1.356 61 Q HN 0.779 nan 8.270 nan 0.000 0.418 62 Q N 1.897 121.774 119.800 0.129 0.000 2.347 62 Q HA 0.532 4.868 4.340 -0.007 0.000 0.271 62 Q C -1.643 174.415 176.000 0.097 0.000 1.064 62 Q CA -0.661 55.189 55.803 0.078 0.000 0.800 62 Q CB 2.268 31.048 28.738 0.069 0.000 1.304 62 Q HN 0.556 nan 8.270 nan 0.000 0.438 63 N N 0.357 119.072 118.700 0.025 0.000 2.258 63 N HA 0.662 5.398 4.740 -0.007 0.000 0.299 63 N C -1.542 173.996 175.510 0.047 0.000 1.047 63 N CA -0.633 52.474 53.050 0.096 0.000 0.814 63 N CB 2.142 40.679 38.487 0.085 0.000 1.413 63 N HN 0.588 nan 8.380 nan 0.000 0.478 64 T N -1.636 113.061 114.554 0.238 0.000 2.912 64 T HA 0.638 4.984 4.350 -0.007 0.000 0.299 64 T C -3.085 171.834 174.700 0.365 0.000 1.052 64 T CA -2.191 60.059 62.100 0.250 0.000 0.996 64 T CB 2.251 71.200 68.868 0.135 0.000 1.070 64 T HN 0.117 nan 8.240 nan 0.000 0.465 65 P HA 0.371 nan 4.420 nan 0.000 0.274 65 P C -0.440 176.945 177.300 0.140 0.000 1.231 65 P CA -0.567 62.656 63.100 0.206 0.000 0.790 65 P CB 0.573 32.338 31.700 0.109 0.000 0.951 66 I N 1.814 122.448 120.570 0.106 0.000 2.379 66 I HA 0.219 4.385 4.170 -0.007 0.000 0.290 66 I C 1.638 177.786 176.117 0.051 0.000 1.063 66 I CA 0.611 61.954 61.300 0.071 0.000 1.351 66 I CB -0.337 37.694 38.000 0.052 0.000 1.410 66 I HN 0.640 nan 8.210 nan 0.000 0.505 67 G N 5.984 114.812 108.800 0.046 0.000 2.596 67 G HA2 -0.343 3.613 3.960 -0.007 0.000 0.334 67 G HA3 -0.343 3.613 3.960 -0.007 0.000 0.334 67 G C -0.223 174.701 174.900 0.039 0.000 1.351 67 G CA 0.514 45.636 45.100 0.037 0.000 0.965 67 G HN 0.741 nan 8.290 nan 0.000 0.533 68 D N -1.117 119.299 120.400 0.027 0.000 2.227 68 D HA 0.627 5.263 4.640 -0.007 0.000 0.176 68 D C 0.463 176.770 176.300 0.012 0.000 1.228 68 D CA 2.048 56.060 54.000 0.020 0.000 1.043 68 D CB 0.200 41.011 40.800 0.019 0.000 1.758 68 D HN 2.049 nan 8.370 nan 0.000 0.544 69 G N 3.318 112.124 108.800 0.010 0.000 2.481 69 G HA2 -0.121 3.835 3.960 -0.007 0.000 0.230 69 G HA3 -0.121 3.835 3.960 -0.007 0.000 0.230 69 G C -2.307 172.592 174.900 -0.002 0.000 1.210 69 G CA -0.510 44.592 45.100 0.003 0.000 0.936 69 G HN 0.484 nan 8.290 nan 0.000 0.583 70 P HA 0.608 nan 4.420 nan 0.000 0.286 70 P C -0.778 176.501 177.300 -0.035 0.000 1.321 70 P CA -0.273 62.816 63.100 -0.019 0.000 0.790 70 P CB 1.450 33.138 31.700 -0.019 0.000 0.897 71 V N 4.971 124.864 119.914 -0.035 0.000 2.568 71 V HA 0.112 4.228 4.120 -0.007 0.000 0.276 71 V C -0.239 175.842 176.094 -0.021 0.000 1.002 71 V CA -0.644 61.613 62.300 -0.070 0.000 0.879 71 V CB 1.767 33.515 31.823 -0.125 0.000 1.040 71 V HN 0.486 nan 8.190 nan 0.000 0.457 72 L N 4.371 125.566 121.223 -0.047 0.000 2.397 72 L HA 0.444 4.780 4.340 -0.007 0.000 0.271 72 L C -0.267 176.583 176.870 -0.034 0.000 1.148 72 L CA -0.015 54.796 54.840 -0.048 0.000 0.825 72 L CB 1.433 43.439 42.059 -0.088 0.000 1.117 72 L HN 0.412 nan 8.230 nan 0.000 0.456 73 L N 6.553 127.744 121.223 -0.054 0.000 2.326 73 L HA 0.453 4.789 4.340 -0.007 0.000 0.278 73 L C -1.776 175.000 176.870 -0.156 0.000 1.092 73 L CA -1.382 53.413 54.840 -0.074 0.000 0.810 73 L CB 0.640 42.650 42.059 -0.082 0.000 1.153 73 L HN 0.490 nan 8.230 nan 0.000 0.439 74 P HA 0.199 nan 4.420 nan 0.000 0.279 74 P C -1.051 176.254 177.300 0.008 0.000 1.252 74 P CA -0.732 62.302 63.100 -0.109 0.000 0.811 74 P CB 0.825 32.585 31.700 0.100 0.000 1.035 75 D N 1.072 121.555 120.400 0.137 0.000 2.449 75 D HA 0.005 4.641 4.640 -0.007 0.000 0.236 75 D C 0.349 176.767 176.300 0.197 0.000 1.149 75 D CA 0.497 54.599 54.000 0.170 0.000 0.878 75 D CB -0.003 40.945 40.800 0.246 0.000 1.198 75 D HN 0.265 nan 8.370 nan 0.000 0.446 76 N N 2.413 121.134 118.700 0.035 0.000 2.219 76 N HA -0.058 4.678 4.740 -0.007 0.000 0.263 76 N C 0.217 175.708 175.510 -0.031 0.000 1.269 76 N CA 0.817 53.759 53.050 -0.180 0.000 0.831 76 N CB 0.078 38.398 38.487 -0.278 0.000 1.059 76 N HN 0.502 nan 8.380 nan 0.000 0.475 77 H N -0.780 118.101 119.070 -0.315 0.000 2.948 77 H HA 0.325 4.877 4.556 -0.007 0.000 0.315 77 H C -1.521 173.709 175.328 -0.163 0.000 1.360 77 H CA -0.721 55.273 56.048 -0.092 0.000 1.125 77 H CB 0.329 30.121 29.762 0.049 0.000 1.844 77 H HN 0.353 nan 8.280 nan 0.000 0.529 78 Y N 0.323 120.708 120.300 0.141 0.000 2.360 78 Y HA 0.489 5.035 4.550 -0.007 0.000 0.337 78 Y C 0.130 176.043 175.900 0.022 0.000 1.039 78 Y CA -0.676 57.470 58.100 0.077 0.000 1.109 78 Y CB 1.740 40.266 38.460 0.111 0.000 1.201 78 Y HN 0.373 nan 8.280 nan 0.000 0.458 79 L N 2.628 123.949 121.223 0.163 0.000 2.329 79 L HA 0.568 4.904 4.340 -0.007 0.000 0.279 79 L C -0.229 176.638 176.870 -0.004 0.000 1.014 79 L CA -0.722 54.108 54.840 -0.018 0.000 0.814 79 L CB 1.855 43.870 42.059 -0.073 0.000 1.257 79 L HN 0.544 nan 8.230 nan 0.000 0.424 80 S N 2.671 118.247 115.700 -0.207 0.000 2.519 80 S HA 0.700 5.166 4.470 -0.007 0.000 0.309 80 S C -1.092 173.364 174.600 -0.240 0.000 1.100 80 S CA -0.421 57.716 58.200 -0.105 0.000 1.059 80 S CB 0.503 63.649 63.200 -0.091 0.000 1.008 80 S HN 0.306 nan 8.310 nan 0.000 0.478 81 F N 2.695 122.610 119.950 -0.059 0.000 2.495 81 F HA 0.551 5.074 4.527 -0.007 0.000 0.327 81 F C 0.254 176.051 175.800 -0.005 0.000 1.103 81 F CA -0.541 57.438 58.000 -0.035 0.000 0.949 81 F CB 2.172 41.125 39.000 -0.079 0.000 1.142 81 F HN 0.615 nan 8.300 nan 0.000 0.457 82 Q N 2.136 122.059 119.800 0.206 0.000 2.321 82 Q HA 0.601 4.937 4.340 -0.007 0.000 0.270 82 Q C -1.646 174.486 176.000 0.221 0.000 1.032 82 Q CA -0.473 55.435 55.803 0.176 0.000 0.784 82 Q CB 1.813 30.628 28.738 0.128 0.000 1.264 82 Q HN 0.692 nan 8.270 nan 0.000 0.448 83 S N 2.316 118.109 115.700 0.156 0.000 2.473 83 S HA 0.625 5.091 4.470 -0.007 0.000 0.307 83 S C -1.039 173.618 174.600 0.095 0.000 1.094 83 S CA -0.587 57.685 58.200 0.121 0.000 1.070 83 S CB 1.729 64.977 63.200 0.081 0.000 1.019 83 S HN 0.485 nan 8.310 nan 0.000 0.480 84 V N 4.209 124.176 119.914 0.089 0.000 2.444 84 V HA 0.500 4.616 4.120 -0.007 0.000 0.294 84 V C -1.112 174.980 176.094 -0.002 0.000 1.022 84 V CA -0.678 61.659 62.300 0.061 0.000 0.850 84 V CB 1.305 33.203 31.823 0.126 0.000 0.992 84 V HN 0.641 nan 8.190 nan 0.000 0.426 85 L N 5.022 126.202 121.223 -0.071 0.000 2.322 85 L HA 0.841 5.177 4.340 -0.007 0.000 0.281 85 L C 0.310 177.162 176.870 -0.030 0.000 1.014 85 L CA 0.507 55.249 54.840 -0.163 0.000 0.815 85 L CB 1.965 43.711 42.059 -0.521 0.000 1.247 85 L HN 0.911 nan 8.230 nan 0.000 0.421 86 S N 1.469 117.227 115.700 0.096 0.000 2.880 86 S HA 0.800 5.266 4.470 -0.007 0.000 0.308 86 S C -1.085 173.603 174.600 0.146 0.000 1.195 86 S CA -1.083 57.231 58.200 0.190 0.000 0.866 86 S CB 2.092 65.348 63.200 0.094 0.000 1.254 86 S HN 0.288 nan 8.310 nan 0.000 0.571 87 K N 0.519 120.961 120.400 0.071 0.000 2.395 87 K HA 0.542 4.858 4.320 -0.007 0.000 0.247 87 K C -1.774 174.935 176.600 0.181 0.000 0.973 87 K CA -0.520 55.793 56.287 0.043 0.000 0.828 87 K CB 1.707 34.164 32.500 -0.071 0.000 1.272 87 K HN 0.769 nan 8.250 nan 0.000 0.439 88 D N 2.489 123.126 120.400 0.394 0.000 2.373 88 D HA 0.199 4.835 4.640 -0.007 0.000 0.227 88 D C -1.553 174.772 176.300 0.041 0.000 1.091 88 D CA -2.217 51.845 54.000 0.103 0.000 0.840 88 D CB 1.334 42.102 40.800 -0.053 0.000 1.060 88 D HN 0.062 nan 8.370 nan 0.000 0.502 89 P HA -0.083 nan 4.420 nan 0.000 0.225 89 P C 0.470 177.755 177.300 -0.024 0.000 1.148 89 P CA 0.542 63.647 63.100 0.007 0.000 0.779 89 P CB 0.540 32.243 31.700 0.004 0.000 0.780 90 N N -0.168 118.502 118.700 -0.051 0.000 2.424 90 N HA -0.034 4.702 4.740 -0.007 0.000 0.178 90 N C 0.624 176.067 175.510 -0.112 0.000 1.060 90 N CA 0.573 53.583 53.050 -0.067 0.000 0.901 90 N CB -0.227 38.224 38.487 -0.060 0.000 0.979 90 N HN 0.235 nan 8.380 nan 0.000 0.451 91 E N 1.034 121.112 120.200 -0.204 0.000 2.229 91 E HA 0.350 4.696 4.350 -0.007 0.000 0.283 91 E C 0.667 177.146 176.600 -0.202 0.000 1.030 91 E CA -0.077 56.126 56.400 -0.328 0.000 0.836 91 E CB 0.927 30.127 29.700 -0.832 0.000 1.068 91 E HN 0.173 nan 8.360 nan 0.000 0.401 92 K N 4.623 124.956 120.400 -0.111 0.000 2.334 92 K HA 0.174 4.490 4.320 -0.007 0.000 0.195 92 K C 0.857 177.463 176.600 0.010 0.000 1.045 92 K CA 0.611 56.877 56.287 -0.034 0.000 1.004 92 K CB -0.274 32.211 32.500 -0.025 0.000 0.837 92 K HN 0.509 nan 8.250 nan 0.000 0.510 93 R N 1.236 121.740 120.500 0.006 0.000 2.637 93 R HA 0.189 4.525 4.340 -0.007 0.000 0.269 93 R C -0.689 175.734 176.300 0.204 0.000 1.089 93 R CA -0.712 55.435 56.100 0.078 0.000 1.177 93 R CB 0.330 30.669 30.300 0.065 0.000 1.091 93 R HN 0.261 nan 8.270 nan 0.000 0.540 94 D N 1.858 122.395 120.400 0.229 0.000 2.401 94 D HA 0.007 4.643 4.640 -0.007 0.000 0.254 94 D C -0.557 176.052 176.300 0.515 0.000 1.192 94 D CA 0.552 54.755 54.000 0.340 0.000 0.885 94 D CB 0.297 41.257 40.800 0.265 0.000 1.147 94 D HN 0.521 nan 8.370 nan 0.000 0.478 95 H N 1.679 120.860 119.070 0.186 0.000 3.017 95 H HA 0.508 5.059 4.556 -0.008 0.000 0.346 95 H C -1.616 173.146 175.328 -0.944 0.000 1.286 95 H CA -1.162 54.761 56.048 -0.208 0.000 1.120 95 H CB 0.948 30.630 29.762 -0.133 0.000 1.860 95 H HN 0.389 nan 8.280 nan 0.000 0.542 96 M N 2.444 121.343 119.600 -1.168 0.000 2.263 96 M HA 0.396 4.872 4.480 -0.007 0.000 0.295 96 M C -1.762 174.343 176.300 -0.325 0.000 1.028 96 M CA -0.890 53.867 55.300 -0.905 0.000 0.921 96 M CB 1.838 33.800 32.600 -1.064 0.000 1.601 96 M HN 0.387 nan 8.290 nan 0.000 0.440 97 V N 5.615 125.451 119.914 -0.129 0.000 2.408 97 V HA 0.390 4.506 4.120 -0.007 0.000 0.267 97 V C -0.602 175.467 176.094 -0.041 0.000 1.047 97 V CA -0.570 61.709 62.300 -0.035 0.000 0.937 97 V CB 0.906 32.746 31.823 0.028 0.000 0.999 97 V HN 0.727 nan 8.190 nan 0.000 0.472 98 L N 6.456 127.655 121.223 -0.041 0.000 2.365 98 L HA 0.763 5.099 4.340 -0.007 0.000 0.273 98 L C -1.112 175.738 176.870 -0.035 0.000 1.000 98 L CA -0.420 54.402 54.840 -0.031 0.000 0.819 98 L CB 1.740 43.790 42.059 -0.015 0.000 1.284 98 L HN 0.542 nan 8.230 nan 0.000 0.418 99 L N 4.088 125.293 121.223 -0.030 0.000 2.385 99 L HA 0.641 4.977 4.340 -0.007 0.000 0.273 99 L C -0.888 175.904 176.870 -0.129 0.000 0.990 99 L CA -0.051 54.731 54.840 -0.097 0.000 0.821 99 L CB 1.877 43.948 42.059 0.020 0.000 1.279 99 L HN 0.763 nan 8.230 nan 0.000 0.412 100 E N 2.740 122.735 120.200 -0.342 0.000 2.314 100 E HA 0.585 4.931 4.350 -0.007 0.000 0.272 100 E C -1.856 174.439 176.600 -0.508 0.000 0.884 100 E CA -0.482 55.786 56.400 -0.220 0.000 0.753 100 E CB 1.720 31.411 29.700 -0.016 0.000 1.213 100 E HN 0.372 nan 8.360 nan 0.000 0.432 101 F N 2.362 122.344 119.950 0.053 0.000 2.536 101 F HA 0.482 5.004 4.527 -0.007 0.000 0.322 101 F C -0.778 174.968 175.800 -0.090 0.000 1.144 101 F CA -0.768 57.239 58.000 0.012 0.000 0.924 101 F CB 1.726 40.718 39.000 -0.013 0.000 1.181 101 F HN 0.092 nan 8.300 nan 0.000 0.438 102 V N 1.860 121.770 119.914 -0.006 0.000 2.686 102 V HA 0.733 4.849 4.120 -0.007 0.000 0.306 102 V C -0.487 175.486 176.094 -0.203 0.000 1.065 102 V CA -0.609 61.518 62.300 -0.289 0.000 0.894 102 V CB 2.078 33.575 31.823 -0.544 0.000 1.004 102 V HN 0.770 nan 8.190 nan 0.000 0.424 103 T N 2.685 117.083 114.554 -0.260 0.000 2.909 103 T HA 0.787 5.133 4.350 -0.007 0.000 0.299 103 T C -0.549 173.991 174.700 -0.266 0.000 1.073 103 T CA 0.094 62.074 62.100 -0.200 0.000 0.999 103 T CB 1.721 70.529 68.868 -0.100 0.000 1.098 103 T HN 1.165 nan 8.240 nan 0.000 0.477 104 A N 2.256 124.865 122.820 -0.351 0.000 2.310 104 A HA 0.887 5.203 4.320 -0.007 0.000 0.299 104 A C 0.117 177.621 177.584 -0.133 0.000 1.147 104 A CA -0.335 51.499 52.037 -0.339 0.000 0.818 104 A CB 0.457 18.939 19.000 -0.864 0.000 1.096 104 A HN 1.267 nan 8.150 nan 0.000 0.495 105 A N 1.318 124.140 122.820 0.004 0.000 2.413 105 A HA 0.814 5.130 4.320 -0.007 0.000 0.307 105 A C 0.440 178.103 177.584 0.132 0.000 1.087 105 A CA -0.067 52.002 52.037 0.052 0.000 0.750 105 A CB 1.131 20.169 19.000 0.063 0.000 1.296 105 A HN 1.685 nan 8.150 nan 0.000 0.423 127 K N 3.045 123.458 120.400 0.023 0.000 2.148 127 K HA 0.067 4.383 4.320 -0.007 0.000 0.204 127 K C 2.236 178.862 176.600 0.043 0.000 1.050 127 K CA 1.536 57.836 56.287 0.021 0.000 0.942 127 K CB -0.901 31.601 32.500 0.003 0.000 0.724 127 K HN 0.825 nan 8.250 nan 0.000 0.446 128 G N 0.760 109.601 108.800 0.069 0.000 2.408 128 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.217 128 G HA3 -0.268 3.688 3.960 -0.007 0.000 0.217 128 G C 1.460 176.532 174.900 0.285 0.000 1.150 128 G CA 0.926 46.119 45.100 0.155 0.000 0.776 128 G HN 0.485 nan 8.290 nan 0.000 0.542 129 E N 0.402 120.715 120.200 0.188 0.000 2.070 129 E HA -0.127 4.219 4.350 -0.007 0.000 0.197 129 E C 2.456 179.208 176.600 0.254 0.000 1.004 129 E CA 1.191 57.719 56.400 0.214 0.000 0.805 129 E CB -0.031 29.735 29.700 0.110 0.000 0.744 129 E HN 0.361 nan 8.360 nan 0.000 0.451 130 E N -0.013 120.272 120.200 0.143 0.000 2.265 130 E HA -0.162 4.184 4.350 -0.007 0.000 0.196 130 E C 1.928 178.557 176.600 0.049 0.000 0.996 130 E CA 0.604 57.056 56.400 0.087 0.000 0.832 130 E CB -0.019 29.701 29.700 0.034 0.000 0.756 130 E HN 0.391 nan 8.360 nan 0.000 0.491 131 L N -0.637 120.600 121.223 0.023 0.000 2.465 131 L HA -0.054 4.282 4.340 -0.007 0.000 0.224 131 L C 1.377 178.080 176.870 -0.279 0.000 1.145 131 L CA 0.525 55.221 54.840 -0.240 0.000 0.834 131 L CB -0.160 41.620 42.059 -0.465 0.000 0.944 131 L HN 0.038 nan 8.230 nan 0.000 0.451 132 F N -1.190 118.850 119.950 0.150 0.000 2.695 132 F HA 0.027 4.549 4.527 -0.007 0.000 0.303 132 F C 2.395 178.316 175.800 0.200 0.000 1.091 132 F CA 0.385 58.526 58.000 0.234 0.000 1.300 132 F CB -0.431 38.705 39.000 0.227 0.000 1.071 132 F HN 0.029 nan 8.300 nan 0.000 0.578 133 T N -2.534 112.164 114.554 0.240 0.000 2.929 133 T HA 0.109 4.455 4.350 -0.007 0.000 0.271 133 T C 1.370 176.173 174.700 0.172 0.000 1.085 133 T CA 1.005 63.217 62.100 0.186 0.000 1.125 133 T CB -0.442 68.497 68.868 0.117 0.000 0.874 133 T HN 0.218 nan 8.240 nan 0.000 0.494 134 G N 0.379 109.272 108.800 0.155 0.000 3.122 134 G HA2 0.563 4.519 3.960 -0.007 0.000 0.180 134 G HA3 0.563 4.519 3.960 -0.007 0.000 0.180 134 G C -1.136 173.852 174.900 0.148 0.000 1.279 134 G CA -0.656 44.522 45.100 0.130 0.000 0.987 134 G HN 0.241 nan 8.290 nan 0.000 0.589 135 V N 0.560 120.532 119.914 0.097 0.000 2.406 135 V HA 0.411 4.527 4.120 -0.007 0.000 0.272 135 V C -0.225 175.914 176.094 0.075 0.000 1.043 135 V CA -0.442 61.899 62.300 0.069 0.000 0.915 135 V CB 1.080 32.917 31.823 0.023 0.000 0.988 135 V HN 0.335 nan 8.190 nan 0.000 0.466 136 V N 8.562 128.533 119.914 0.096 0.000 2.398 136 V HA 0.397 4.513 4.120 -0.007 0.000 0.286 136 V C -1.984 174.164 176.094 0.089 0.000 1.026 136 V CA -1.772 60.626 62.300 0.163 0.000 0.868 136 V CB 2.051 34.104 31.823 0.383 0.000 0.982 136 V HN 0.735 nan 8.190 nan 0.000 0.443 137 P HA 0.371 nan 4.420 nan 0.000 0.272 137 P C -0.896 176.449 177.300 0.076 0.000 1.223 137 P CA -0.045 63.089 63.100 0.056 0.000 0.784 137 P CB 1.274 33.008 31.700 0.057 0.000 0.923 138 I N 1.996 122.592 120.570 0.042 0.000 2.545 138 I HA 0.409 4.575 4.170 -0.007 0.000 0.292 138 I C -0.084 176.056 176.117 0.039 0.000 1.040 138 I CA -1.004 60.329 61.300 0.055 0.000 1.068 138 I CB 2.384 40.420 38.000 0.060 0.000 1.251 138 I HN 0.187 nan 8.210 nan 0.000 0.424 139 L N 6.998 128.243 121.223 0.036 0.000 2.341 139 L HA 0.719 5.055 4.340 -0.007 0.000 0.278 139 L C -1.289 175.604 176.870 0.038 0.000 1.005 139 L CA -0.599 54.261 54.840 0.033 0.000 0.818 139 L CB 1.687 43.761 42.059 0.025 0.000 1.259 139 L HN 0.340 nan 8.230 nan 0.000 0.418 140 V N 3.605 123.549 119.914 0.049 0.000 2.540 140 V HA 0.574 4.690 4.120 -0.007 0.000 0.302 140 V C -0.770 175.360 176.094 0.059 0.000 1.035 140 V CA -0.560 61.775 62.300 0.059 0.000 0.873 140 V CB 1.768 33.641 31.823 0.083 0.000 0.992 140 V HN 0.787 nan 8.190 nan 0.000 0.428 141 E N 4.100 124.329 120.200 0.047 0.000 2.275 141 E HA 0.670 5.016 4.350 -0.007 0.000 0.270 141 E C -1.884 174.729 176.600 0.022 0.000 0.882 141 E CA -0.475 55.948 56.400 0.039 0.000 0.758 141 E CB 2.011 31.724 29.700 0.021 0.000 1.195 141 E HN 0.683 nan 8.360 nan 0.000 0.419 142 L N 3.706 124.938 121.223 0.016 0.000 2.381 142 L HA 0.592 4.928 4.340 -0.007 0.000 0.274 142 L C -1.362 175.425 176.870 -0.139 0.000 0.988 142 L CA -0.607 54.209 54.840 -0.038 0.000 0.824 142 L CB 1.563 43.629 42.059 0.013 0.000 1.263 142 L HN 0.633 nan 8.230 nan 0.000 0.410 143 D N 3.499 123.780 120.400 -0.197 0.000 2.256 143 D HA 0.534 5.170 4.640 -0.007 0.000 0.240 143 D C -0.602 175.408 176.300 -0.483 0.000 1.062 143 D CA -0.060 53.759 54.000 -0.301 0.000 0.832 143 D CB 2.123 42.813 40.800 -0.184 0.000 1.135 143 D HN 0.743 nan 8.370 nan 0.000 0.484 144 G N 1.757 110.018 108.800 -0.898 0.000 2.519 144 G HA2 0.456 4.411 3.960 -0.007 0.000 0.307 144 G HA3 0.456 4.411 3.960 -0.007 0.000 0.307 144 G C -1.449 173.002 174.900 -0.748 0.000 1.266 144 G CA -0.491 43.883 45.100 -1.210 0.000 0.970 144 G HN 0.410 nan 8.290 nan 0.000 0.481 145 D N 0.084 120.313 120.400 -0.285 0.000 2.616 145 D HA 0.410 5.046 4.640 -0.007 0.000 0.238 145 D C -1.179 175.183 176.300 0.103 0.000 1.354 145 D CA -0.238 53.744 54.000 -0.029 0.000 0.970 145 D CB 1.779 42.546 40.800 -0.055 0.000 1.369 145 D HN 0.243 nan 8.370 nan 0.000 0.585 146 V N 4.504 124.547 119.914 0.214 0.000 2.376 146 V HA 0.371 4.486 4.120 -0.007 0.000 0.287 146 V C 0.096 176.297 176.094 0.178 0.000 1.015 146 V CA -0.916 61.494 62.300 0.184 0.000 0.834 146 V CB 1.237 33.091 31.823 0.053 0.000 1.001 146 V HN 0.689 nan 8.190 nan 0.000 0.428 147 N N 3.972 122.772 118.700 0.167 0.000 2.727 147 N HA -0.211 4.525 4.740 -0.007 0.000 0.249 147 N C 1.216 176.622 175.510 -0.172 0.000 1.048 147 N CA 1.737 54.826 53.050 0.064 0.000 0.714 147 N CB -1.044 37.526 38.487 0.139 0.000 0.959 147 N HN 1.495 nan 8.380 nan 0.000 0.544 148 G N -1.679 107.062 108.800 -0.099 0.000 2.189 148 G HA2 -0.351 3.605 3.960 -0.007 0.000 0.267 148 G HA3 -0.351 3.605 3.960 -0.007 0.000 0.267 148 G C -0.255 174.530 174.900 -0.191 0.000 0.975 148 G CA 0.541 45.552 45.100 -0.149 0.000 0.644 148 G HN 0.714 nan 8.290 nan 0.000 0.537 149 H N 1.023 120.124 119.070 0.051 0.000 2.723 149 H HA 0.374 4.926 4.556 -0.006 0.000 0.294 149 H C 0.516 175.930 175.328 0.143 0.000 1.079 149 H CA 0.074 56.160 56.048 0.064 0.000 1.411 149 H CB 0.762 30.538 29.762 0.024 0.000 1.439 149 H HN 0.308 nan 8.280 nan 0.000 0.474 150 K N 3.671 124.194 120.400 0.205 0.000 2.156 150 K HA 0.399 4.715 4.320 -0.007 0.000 0.271 150 K C -0.495 176.237 176.600 0.219 0.000 0.995 150 K CA -0.506 55.857 56.287 0.127 0.000 0.890 150 K CB 1.211 33.731 32.500 0.034 0.000 1.073 150 K HN 0.433 nan 8.250 nan 0.000 0.454 151 F N -2.139 117.788 119.950 -0.039 0.000 2.693 151 F HA 0.567 5.091 4.527 -0.006 0.000 0.309 151 F C -1.156 174.616 175.800 -0.048 0.000 1.129 151 F CA -0.893 57.075 58.000 -0.054 0.000 0.948 151 F CB 1.436 40.377 39.000 -0.098 0.000 1.315 151 F HN 0.243 nan 8.300 nan 0.000 0.447 152 S N 1.033 116.772 115.700 0.064 0.000 2.548 152 S HA 0.848 5.314 4.470 -0.007 0.000 0.286 152 S C -1.504 173.183 174.600 0.144 0.000 1.098 152 S CA -0.778 57.420 58.200 -0.004 0.000 0.930 152 S CB 2.201 65.401 63.200 0.001 0.000 1.070 152 S HN 0.653 nan 8.310 nan 0.000 0.480 153 V N 1.951 121.944 119.914 0.131 0.000 2.638 153 V HA 0.728 4.844 4.120 -0.007 0.000 0.306 153 V C -0.415 175.771 176.094 0.155 0.000 1.052 153 V CA -0.545 61.884 62.300 0.215 0.000 0.885 153 V CB 1.981 33.985 31.823 0.300 0.000 0.999 153 V HN 0.828 nan 8.190 nan 0.000 0.424 154 S N 3.099 118.894 115.700 0.159 0.000 2.502 154 S HA 0.917 5.383 4.470 -0.007 0.000 0.304 154 S C -0.236 174.430 174.600 0.111 0.000 1.097 154 S CA 0.153 58.418 58.200 0.108 0.000 1.045 154 S CB 1.533 64.782 63.200 0.083 0.000 1.019 154 S HN 1.249 nan 8.310 nan 0.000 0.481 155 G N 2.020 110.871 108.800 0.085 0.000 2.690 155 G HA2 0.662 4.618 3.960 -0.007 0.000 0.291 155 G HA3 0.662 4.618 3.960 -0.007 0.000 0.291 155 G C -1.831 173.099 174.900 0.050 0.000 1.403 155 G CA -0.478 44.667 45.100 0.075 0.000 0.864 155 G HN 0.653 nan 8.290 nan 0.000 0.480 156 E N -0.508 119.713 120.200 0.036 0.000 2.380 156 E HA 0.600 4.946 4.350 -0.007 0.000 0.281 156 E C -0.533 176.071 176.600 0.008 0.000 0.999 156 E CA -0.069 56.345 56.400 0.023 0.000 0.800 156 E CB 1.825 31.535 29.700 0.018 0.000 1.228 156 E HN 1.405 nan 8.360 nan 0.000 0.436 157 G N 2.159 110.957 108.800 -0.004 0.000 2.393 157 G HA2 0.447 4.402 3.960 -0.007 0.000 0.264 157 G HA3 0.447 4.402 3.960 -0.007 0.000 0.264 157 G C -1.569 173.298 174.900 -0.055 0.000 1.221 157 G CA -0.155 44.926 45.100 -0.032 0.000 0.912 157 G HN 0.618 nan 8.290 nan 0.000 0.483 158 E N -1.419 118.713 120.200 -0.112 0.000 2.372 158 E HA 0.627 4.973 4.350 -0.007 0.000 0.279 158 E C -0.522 175.867 176.600 -0.352 0.000 0.946 158 E CA -0.998 55.300 56.400 -0.170 0.000 0.769 158 E CB 2.028 31.666 29.700 -0.103 0.000 1.230 158 E HN 1.136 nan 8.360 nan 0.000 0.442 159 G N 0.559 108.999 108.800 -0.599 0.000 2.524 159 G HA2 0.508 4.464 3.960 -0.007 0.000 0.310 159 G HA3 0.508 4.464 3.960 -0.007 0.000 0.310 159 G C -1.532 173.046 174.900 -0.538 0.000 1.279 159 G CA -0.526 43.878 45.100 -1.161 0.000 0.974 159 G HN 0.486 nan 8.290 nan 0.000 0.484 160 D N 0.953 121.239 120.400 -0.189 0.000 2.586 160 D HA 0.397 5.033 4.640 -0.007 0.000 0.254 160 D C 1.229 177.706 176.300 0.294 0.000 1.248 160 D CA 0.081 54.159 54.000 0.131 0.000 0.843 160 D CB 0.964 41.817 40.800 0.088 0.000 1.332 160 D HN 0.408 nan 8.370 nan 0.000 0.523 161 A N 1.450 124.548 122.820 0.464 0.000 1.986 161 A HA -0.198 4.118 4.320 -0.007 0.000 0.220 161 A C 2.006 179.765 177.584 0.291 0.000 1.171 161 A CA 2.112 54.404 52.037 0.425 0.000 0.640 161 A CB -0.594 18.677 19.000 0.452 0.000 0.811 161 A HN 0.510 nan 8.150 nan 0.000 0.451 162 T N -1.684 113.034 114.554 0.273 0.000 2.778 162 T HA -0.189 4.157 4.350 -0.007 0.000 0.269 162 T C 1.088 175.792 174.700 0.007 0.000 1.050 162 T CA 1.850 64.031 62.100 0.134 0.000 1.137 162 T CB -0.383 68.570 68.868 0.143 0.000 0.860 162 T HN 0.637 nan 8.240 nan 0.000 0.468 163 Y N 0.165 120.570 120.300 0.175 0.000 2.555 163 Y HA 0.429 4.975 4.550 -0.007 0.000 0.259 163 Y C 1.640 177.720 175.900 0.299 0.000 1.179 163 Y CA -0.638 57.586 58.100 0.205 0.000 1.230 163 Y CB 0.069 38.581 38.460 0.087 0.000 1.146 163 Y HN 0.258 nan 8.280 nan 0.000 0.526 164 G N 1.569 110.554 108.800 0.309 0.000 2.341 164 G HA2 -0.357 3.599 3.960 -0.007 0.000 0.292 164 G HA3 -0.357 3.599 3.960 -0.007 0.000 0.292 164 G C 0.177 175.208 174.900 0.218 0.000 1.021 164 G CA 0.533 45.781 45.100 0.245 0.000 0.905 164 G HN 0.365 nan 8.290 nan 0.000 0.508 165 K N -0.636 119.872 120.400 0.180 0.000 2.221 165 K HA 0.737 5.053 4.320 -0.007 0.000 0.258 165 K C -0.694 175.793 176.600 -0.188 0.000 0.944 165 K CA -1.163 55.090 56.287 -0.058 0.000 0.823 165 K CB 1.156 33.713 32.500 0.095 0.000 1.113 165 K HN 0.283 nan 8.250 nan 0.000 0.431 166 L N 2.184 123.215 121.223 -0.319 0.000 2.385 166 L HA 0.551 4.887 4.340 -0.007 0.000 0.273 166 L C -1.503 175.207 176.870 -0.266 0.000 0.990 166 L CA 0.145 54.824 54.840 -0.268 0.000 0.821 166 L CB 2.402 44.405 42.059 -0.094 0.000 1.279 166 L HN 0.568 nan 8.230 nan 0.000 0.412 167 T N 6.099 120.529 114.554 -0.206 0.000 2.840 167 T HA 0.684 5.029 4.350 -0.007 0.000 0.287 167 T C -0.709 173.939 174.700 -0.086 0.000 0.991 167 T CA -0.297 61.721 62.100 -0.136 0.000 0.964 167 T CB 0.978 69.781 68.868 -0.108 0.000 0.954 167 T HN 0.516 nan 8.240 nan 0.000 0.438 168 L N 2.542 123.733 121.223 -0.053 0.000 2.401 168 L HA 0.663 4.999 4.340 -0.007 0.000 0.266 168 L C -0.381 176.477 176.870 -0.019 0.000 0.991 168 L CA -1.125 53.700 54.840 -0.024 0.000 0.818 168 L CB 2.146 44.207 42.059 0.003 0.000 1.321 168 L HN 0.222 nan 8.230 nan 0.000 0.413 169 K N 3.527 123.922 120.400 -0.009 0.000 2.358 169 K HA 0.645 4.961 4.320 -0.007 0.000 0.260 169 K C -1.530 175.072 176.600 0.003 0.000 0.956 169 K CA -0.462 55.821 56.287 -0.007 0.000 0.834 169 K CB 1.387 33.886 32.500 -0.003 0.000 1.102 169 K HN 0.456 nan 8.250 nan 0.000 0.431 170 L N 5.479 126.684 121.223 -0.030 0.000 2.356 170 L HA 0.564 4.900 4.340 -0.007 0.000 0.277 170 L C -0.257 176.641 176.870 0.047 0.000 0.996 170 L CA -0.600 54.251 54.840 0.018 0.000 0.822 170 L CB 1.739 43.802 42.059 0.007 0.000 1.256 170 L HN 0.475 nan 8.230 nan 0.000 0.413 171 I N 2.027 122.710 120.570 0.189 0.000 2.474 171 I HA 0.292 4.458 4.170 -0.007 0.000 0.294 171 I C -0.333 176.010 176.117 0.377 0.000 1.005 171 I CA -0.498 60.965 61.300 0.271 0.000 1.113 171 I CB 2.041 40.133 38.000 0.152 0.000 1.289 171 I HN 0.591 nan 8.210 nan 0.000 0.436 172 C N 5.247 124.813 119.300 0.444 0.000 2.464 172 C HA 0.221 4.677 4.460 -0.007 0.000 0.370 172 C C 1.771 176.869 174.990 0.180 0.000 1.267 172 C CA -0.090 59.100 59.018 0.287 0.000 1.781 172 C CB -0.726 27.135 27.740 0.200 0.000 2.431 172 C HN 0.968 nan 8.230 nan 0.000 0.556 173 T N 0.717 115.359 114.554 0.146 0.000 3.067 173 T HA -0.048 4.298 4.350 -0.007 0.000 0.257 173 T C 1.192 175.940 174.700 0.079 0.000 1.105 173 T CA 1.223 63.383 62.100 0.100 0.000 1.104 173 T CB -0.352 68.564 68.868 0.080 0.000 0.925 173 T HN 0.826 nan 8.240 nan 0.000 0.498 174 T N -1.596 113.012 114.554 0.089 0.000 3.145 174 T HA 0.624 4.969 4.350 -0.007 0.000 0.255 174 T C 1.303 176.035 174.700 0.054 0.000 1.039 174 T CA 0.121 62.263 62.100 0.071 0.000 0.928 174 T CB 0.007 68.928 68.868 0.088 0.000 1.029 174 T HN 0.788 nan 8.240 nan 0.000 0.554 175 G N 1.889 110.721 108.800 0.054 0.000 2.637 175 G HA2 -0.131 3.825 3.960 -0.007 0.000 0.211 175 G HA3 -0.131 3.825 3.960 -0.007 0.000 0.211 175 G C -0.796 174.115 174.900 0.019 0.000 1.213 175 G CA -0.441 44.678 45.100 0.033 0.000 1.207 175 G HN 0.645 nan 8.290 nan 0.000 0.559 176 K N 0.947 121.333 120.400 -0.023 0.000 2.285 176 K HA 0.590 4.906 4.320 -0.007 0.000 0.286 176 K C 0.237 176.757 176.600 -0.133 0.000 1.072 176 K CA -0.678 55.567 56.287 -0.069 0.000 0.913 176 K CB 0.813 33.256 32.500 -0.096 0.000 1.067 176 K HN 0.572 nan 8.250 nan 0.000 0.479 177 L N 7.655 128.751 121.223 -0.212 0.000 2.601 177 L HA 0.049 4.385 4.340 -0.007 0.000 0.277 177 L C -1.813 174.819 176.870 -0.396 0.000 1.219 177 L CA -0.654 53.915 54.840 -0.452 0.000 0.915 177 L CB 0.728 42.299 42.059 -0.814 0.000 1.160 177 L HN 0.699 nan 8.230 nan 0.000 0.494 178 P HA 0.043 nan 4.420 nan 0.000 0.255 178 P C -0.434 176.497 177.300 -0.614 0.000 1.248 178 P CA 0.366 63.192 63.100 -0.456 0.000 0.807 178 P CB 0.118 31.538 31.700 -0.467 0.000 1.150 179 V N -5.288 114.163 119.914 -0.772 0.000 3.126 179 V HA 0.776 4.892 4.120 -0.007 0.000 0.314 179 V C -3.125 172.553 176.094 -0.693 0.000 1.138 179 V CA -3.289 58.536 62.300 -0.792 0.000 1.034 179 V CB 1.455 32.885 31.823 -0.654 0.000 1.075 179 V HN -0.351 nan 8.190 nan 0.000 0.442 180 P HA 0.292 nan 4.420 nan 0.000 0.279 180 P C -0.103 177.105 177.300 -0.155 0.000 1.239 180 P CA -0.027 62.923 63.100 -0.250 0.000 0.789 180 P CB 0.555 32.151 31.700 -0.173 0.000 0.933 181 W N 3.730 125.051 121.300 0.036 0.000 2.290 181 W HA -0.191 4.463 4.660 -0.009 0.000 0.323 181 W C -0.625 175.928 176.519 0.057 0.000 1.260 181 W CA 1.560 58.959 57.345 0.090 0.000 1.266 181 W CB -2.595 27.016 29.460 0.251 0.000 1.149 181 W HN 0.519 nan 8.180 nan 0.000 0.482 182 P HA -0.181 nan 4.420 nan 0.000 0.221 182 P C 1.489 178.873 177.300 0.139 0.000 1.145 182 P CA 2.617 65.800 63.100 0.137 0.000 0.795 182 P CB -0.588 31.140 31.700 0.046 0.000 0.775 183 T N -4.202 110.362 114.554 0.017 0.000 3.118 183 T HA 0.042 4.388 4.350 -0.007 0.000 0.260 183 T C 1.352 176.308 174.700 0.427 0.000 1.139 183 T CA 0.638 62.858 62.100 0.201 0.000 1.085 183 T CB -0.833 68.085 68.868 0.083 0.000 0.934 183 T HN 0.085 nan 8.240 nan 0.000 0.518 184 L N 0.059 121.470 121.223 0.314 0.000 2.664 184 L HA 0.296 4.632 4.340 -0.007 0.000 0.233 184 L C 2.349 179.404 176.870 0.309 0.000 1.113 184 L CA -0.144 54.881 54.840 0.309 0.000 0.896 184 L CB 0.049 42.251 42.059 0.238 0.000 1.163 184 L HN 0.092 nan 8.230 nan 0.000 0.497 185 V N 0.770 120.866 119.914 0.303 0.000 2.282 185 V HA -0.326 3.790 4.120 -0.007 0.000 0.249 185 V C 2.772 178.990 176.094 0.207 0.000 1.057 185 V CA 2.841 65.282 62.300 0.235 0.000 1.032 185 V CB -0.832 31.106 31.823 0.192 0.000 0.645 185 V HN 0.676 nan 8.190 nan 0.000 0.447 186 T N -3.728 110.970 114.554 0.241 0.000 2.962 186 T HA -0.155 4.191 4.350 -0.007 0.000 0.270 186 T C 1.712 176.546 174.700 0.223 0.000 1.088 186 T CA 1.751 63.966 62.100 0.193 0.000 1.127 186 T CB -0.435 68.590 68.868 0.262 0.000 0.883 186 T HN 0.460 nan 8.240 nan 0.000 0.493 187 T N 2.080 116.788 114.554 0.256 0.000 2.770 187 T HA 0.266 4.612 4.350 -0.007 0.000 0.258 187 T C 0.978 175.788 174.700 0.183 0.000 1.039 187 T CA 0.409 62.640 62.100 0.219 0.000 1.143 187 T CB -0.424 68.570 68.868 0.210 0.000 0.866 187 T HN 0.306 nan 8.240 nan 0.000 0.428 193 K N -0.014 120.374 120.400 -0.020 0.000 2.442 193 K HA -0.108 4.208 4.320 -0.007 0.000 0.198 193 K C 1.854 178.263 176.600 -0.319 0.000 1.044 193 K CA 1.551 57.651 56.287 -0.311 0.000 0.948 193 K CB -0.104 31.841 32.500 -0.925 0.000 0.762 193 K HN 0.830 nan 8.250 nan 0.000 0.472 194 C N -0.703 118.480 119.300 -0.195 0.000 2.437 194 C HA 0.030 4.486 4.460 -0.007 0.000 0.283 194 C C 1.613 176.233 174.990 -0.617 0.000 1.424 194 C CA -0.269 58.511 59.018 -0.396 0.000 1.782 194 C CB -1.331 26.128 27.740 -0.468 0.000 1.833 194 C HN 0.162 nan 8.230 nan 0.000 0.532 195 F N 1.948 121.882 119.950 -0.026 0.000 2.660 195 F HA 0.506 5.029 4.527 -0.007 0.000 0.302 195 F C 1.630 177.446 175.800 0.027 0.000 1.103 195 F CA -0.346 57.681 58.000 0.044 0.000 1.340 195 F CB -0.839 38.226 39.000 0.108 0.000 1.048 195 F HN 0.206 nan 8.300 nan 0.000 0.551 196 A N 0.935 123.816 122.820 0.102 0.000 2.445 196 A HA 0.355 4.671 4.320 -0.007 0.000 0.242 196 A C 0.561 178.223 177.584 0.129 0.000 1.075 196 A CA -0.422 51.639 52.037 0.040 0.000 0.777 196 A CB 0.137 19.129 19.000 -0.014 0.000 1.013 196 A HN 0.366 nan 8.150 nan 0.000 0.493 197 R N 1.526 122.061 120.500 0.058 0.000 2.196 197 R HA 0.393 4.729 4.340 -0.007 0.000 0.340 197 R C -1.836 174.480 176.300 0.027 0.000 1.043 197 R CA 0.059 56.218 56.100 0.098 0.000 0.883 197 R CB -0.153 30.201 30.300 0.091 0.000 1.078 197 R HN 0.583 nan 8.270 nan 0.000 0.462 198 Y N 6.287 126.607 120.300 0.034 0.000 2.350 198 Y HA 0.340 4.886 4.550 -0.007 0.000 0.340 198 Y C -1.711 174.206 175.900 0.027 0.000 1.006 198 Y CA -2.102 56.013 58.100 0.025 0.000 1.166 198 Y CB 1.221 39.695 38.460 0.023 0.000 1.168 198 Y HN 0.655 nan 8.280 nan 0.000 0.502 199 P HA -0.028 nan 4.420 nan 0.000 0.272 199 P C -0.892 176.471 177.300 0.105 0.000 1.254 199 P CA -0.377 62.769 63.100 0.076 0.000 0.795 199 P CB 0.488 32.207 31.700 0.032 0.000 1.022 200 D N 1.216 121.660 120.400 0.072 0.000 6.342 200 D HA -0.235 4.401 4.640 -0.007 0.000 0.190 200 D C 0.173 176.547 176.300 0.123 0.000 1.340 200 D CA 0.904 54.941 54.000 0.062 0.000 0.816 200 D CB -0.950 39.869 40.800 0.033 0.000 1.452 200 D HN 0.483 nan 8.370 nan 0.000 0.840 201 H N -0.326 118.765 119.070 0.034 0.000 2.731 201 H HA -0.223 4.328 4.556 -0.007 0.000 0.305 201 H C 1.055 176.382 175.328 -0.003 0.000 1.132 201 H CA 0.728 56.794 56.048 0.030 0.000 1.148 201 H CB -1.160 28.619 29.762 0.028 0.000 1.379 201 H HN 0.608 nan 8.280 nan 0.000 0.398 202 M N -0.597 119.064 119.600 0.103 0.000 2.495 202 M HA -0.034 4.442 4.480 -0.007 0.000 0.237 202 M C 1.750 178.131 176.300 0.133 0.000 1.131 202 M CA 0.356 55.654 55.300 -0.003 0.000 1.032 202 M CB 0.197 32.826 32.600 0.048 0.000 1.513 202 M HN 0.135 nan 8.290 nan 0.000 0.488 203 K N -0.025 120.476 120.400 0.169 0.000 2.057 203 K HA -0.184 4.132 4.320 -0.007 0.000 0.207 203 K C 1.612 178.222 176.600 0.017 0.000 1.049 203 K CA 1.139 57.484 56.287 0.095 0.000 0.931 203 K CB -0.454 32.166 32.500 0.201 0.000 0.714 203 K HN 0.254 nan 8.250 nan 0.000 0.440 204 Q N 0.727 120.538 119.800 0.020 0.000 2.344 204 Q HA -0.153 4.183 4.340 -0.007 0.000 0.212 204 Q C 0.823 176.800 176.000 -0.038 0.000 0.991 204 Q CA 1.426 57.202 55.803 -0.045 0.000 0.897 204 Q CB -0.225 28.431 28.738 -0.137 0.000 0.915 204 Q HN 0.513 nan 8.270 nan 0.000 0.438 205 H N -1.514 117.456 119.070 -0.167 0.000 2.487 205 H HA 0.142 4.694 4.556 -0.007 0.000 0.290 205 H C -0.423 174.702 175.328 -0.339 0.000 1.081 205 H CA -0.201 55.736 56.048 -0.184 0.000 1.116 205 H CB 0.601 30.274 29.762 -0.147 0.000 1.560 205 H HN 0.046 nan 8.280 nan 0.000 0.548 206 D N 0.859 121.048 120.400 -0.351 0.000 2.499 206 D HA -0.033 4.603 4.640 -0.007 0.000 0.225 206 D C 0.875 176.958 176.300 -0.363 0.000 1.124 206 D CA -0.619 52.990 54.000 -0.652 0.000 0.938 206 D CB -0.276 40.062 40.800 -0.772 0.000 1.014 206 D HN 0.127 nan 8.370 nan 0.000 0.517 207 F N 2.825 122.474 119.950 -0.502 0.000 2.126 207 F HA -0.200 4.323 4.527 -0.007 0.000 0.299 207 F C 1.167 176.619 175.800 -0.581 0.000 1.096 207 F CA 1.612 59.263 58.000 -0.582 0.000 1.255 207 F CB -0.149 38.389 39.000 -0.769 0.000 0.997 207 F HN 0.243 nan 8.300 nan 0.000 0.479 208 F N 0.591 120.401 119.950 -0.233 0.000 2.186 208 F HA -0.067 4.456 4.527 -0.006 0.000 0.299 208 F C 2.275 177.943 175.800 -0.221 0.000 1.090 208 F CA 1.366 59.201 58.000 -0.276 0.000 1.307 208 F CB -0.840 38.076 39.000 -0.141 0.000 1.019 208 F HN -0.139 nan 8.300 nan 0.000 0.489 209 K N 0.063 120.361 120.400 -0.169 0.000 2.186 209 K HA -0.027 4.289 4.320 -0.007 0.000 0.202 209 K C 2.179 178.774 176.600 -0.008 0.000 1.052 209 K CA 1.256 57.429 56.287 -0.189 0.000 0.965 209 K CB -0.225 32.081 32.500 -0.323 0.000 0.746 209 K HN 0.265 nan 8.250 nan 0.000 0.457 210 S N 0.833 116.454 115.700 -0.133 0.000 2.461 210 S HA 0.032 4.498 4.470 -0.007 0.000 0.228 210 S C 2.186 176.711 174.600 -0.126 0.000 1.005 210 S CA 0.581 58.721 58.200 -0.100 0.000 0.942 210 S CB -0.004 63.119 63.200 -0.128 0.000 0.776 210 S HN 0.227 nan 8.310 nan 0.000 0.514 211 A N 1.613 124.282 122.820 -0.253 0.000 2.131 211 A HA 0.159 4.475 4.320 -0.007 0.000 0.220 211 A C 1.173 178.769 177.584 0.018 0.000 1.158 211 A CA 0.786 52.706 52.037 -0.196 0.000 0.665 211 A CB -0.583 18.212 19.000 -0.340 0.000 0.795 211 A HN 0.482 nan 8.150 nan 0.000 0.460 212 M N -0.785 118.892 119.600 0.129 0.000 2.247 212 M HA 0.211 4.687 4.480 -0.007 0.000 0.326 212 M C -1.619 174.782 176.300 0.167 0.000 1.134 212 M CA -2.460 52.996 55.300 0.260 0.000 1.136 212 M CB -0.133 32.794 32.600 0.545 0.000 1.454 212 M HN -0.074 nan 8.290 nan 0.000 0.467 213 P HA 0.009 nan 4.420 nan 0.000 0.236 213 P C 0.583 178.003 177.300 0.201 0.000 1.177 213 P CA 0.940 64.209 63.100 0.281 0.000 0.773 213 P CB 0.217 31.989 31.700 0.120 0.000 0.878 214 E N 0.093 120.358 120.200 0.109 0.000 2.077 214 E HA 0.141 4.487 4.350 -0.007 0.000 0.193 214 E C 1.372 178.001 176.600 0.049 0.000 0.989 214 E CA 1.269 57.709 56.400 0.067 0.000 0.800 214 E CB -0.698 29.027 29.700 0.043 0.000 0.746 214 E HN 0.265 nan 8.360 nan 0.000 0.452 215 G N -0.491 108.343 108.800 0.057 0.000 2.615 215 G HA2 -0.169 3.787 3.960 -0.007 0.000 0.218 215 G HA3 -0.169 3.787 3.960 -0.007 0.000 0.218 215 G C -0.988 173.953 174.900 0.068 0.000 1.339 215 G CA -0.380 44.723 45.100 0.006 0.000 0.884 215 G HN 0.325 nan 8.290 nan 0.000 0.559 216 Y N -3.255 117.069 120.300 0.040 0.000 2.597 216 Y HA 0.751 5.297 4.550 -0.007 0.000 0.340 216 Y C -0.147 175.828 175.900 0.125 0.000 1.097 216 Y CA -1.470 56.686 58.100 0.093 0.000 1.037 216 Y CB 1.022 39.572 38.460 0.151 0.000 1.305 216 Y HN 0.765 nan 8.280 nan 0.000 0.463 217 V N 2.588 122.706 119.914 0.340 0.000 2.567 217 V HA 0.401 4.517 4.120 -0.007 0.000 0.289 217 V C -0.531 175.791 176.094 0.380 0.000 1.049 217 V CA -0.535 61.915 62.300 0.250 0.000 0.969 217 V CB 1.365 33.288 31.823 0.167 0.000 0.995 217 V HN 0.841 nan 8.190 nan 0.000 0.471 218 Q N 3.577 123.565 119.800 0.313 0.000 2.320 218 Q HA 0.440 4.776 4.340 -0.007 0.000 0.268 218 Q C -1.051 175.076 176.000 0.211 0.000 1.023 218 Q CA -0.491 55.509 55.803 0.328 0.000 0.744 218 Q CB 1.481 30.474 28.738 0.425 0.000 1.246 218 Q HN 0.823 nan 8.270 nan 0.000 0.462 219 E N 3.803 124.109 120.200 0.178 0.000 2.212 219 E HA 0.601 4.947 4.350 -0.007 0.000 0.268 219 E C -0.839 175.842 176.600 0.134 0.000 0.902 219 E CA -0.928 55.551 56.400 0.132 0.000 0.779 219 E CB 2.338 32.100 29.700 0.103 0.000 1.172 219 E HN 0.483 nan 8.360 nan 0.000 0.409 220 R N 0.717 121.283 120.500 0.109 0.000 2.740 220 R HA 0.484 4.820 4.340 -0.007 0.000 0.273 220 R C -1.056 175.262 176.300 0.031 0.000 0.998 220 R CA -0.734 55.422 56.100 0.094 0.000 0.900 220 R CB 2.538 32.904 30.300 0.109 0.000 1.223 220 R HN 0.445 nan 8.270 nan 0.000 0.466 221 T N 2.411 116.960 114.554 -0.008 0.000 2.829 221 T HA 0.568 4.914 4.350 -0.007 0.000 0.280 221 T C -0.136 174.368 174.700 -0.327 0.000 0.999 221 T CA -0.559 61.424 62.100 -0.195 0.000 0.983 221 T CB 1.243 69.945 68.868 -0.277 0.000 0.968 221 T HN 0.321 nan 8.240 nan 0.000 0.446 222 I N 3.054 123.297 120.570 -0.546 0.000 2.439 222 I HA 0.386 4.552 4.170 -0.007 0.000 0.283 222 I C -1.153 174.455 176.117 -0.847 0.000 1.023 222 I CA -0.751 60.100 61.300 -0.749 0.000 1.100 222 I CB 1.184 38.684 38.000 -0.834 0.000 1.238 222 I HN 0.522 nan 8.210 nan 0.000 0.445 223 F N 5.837 125.518 119.950 -0.448 0.000 2.391 223 F HA 0.428 4.951 4.527 -0.007 0.000 0.359 223 F C -0.075 175.469 175.800 -0.426 0.000 1.122 223 F CA -0.433 57.379 58.000 -0.313 0.000 1.120 223 F CB 0.648 39.566 39.000 -0.136 0.000 1.142 223 F HN 0.213 nan 8.300 nan 0.000 0.483 224 F N 3.111 123.022 119.950 -0.064 0.000 2.424 224 F HA 0.266 4.790 4.527 -0.005 0.000 0.356 224 F C 0.676 176.467 175.800 -0.015 0.000 1.110 224 F CA -0.842 57.136 58.000 -0.038 0.000 1.161 224 F CB 0.796 39.772 39.000 -0.039 0.000 1.115 224 F HN 0.347 nan 8.300 nan 0.000 0.507 225 K N 3.388 123.880 120.400 0.153 0.000 2.436 225 K HA -0.043 4.273 4.320 -0.007 0.000 0.275 225 K C 0.170 176.819 176.600 0.081 0.000 0.999 225 K CA 0.100 56.439 56.287 0.086 0.000 0.980 225 K CB 0.298 32.836 32.500 0.063 0.000 0.919 225 K HN 0.725 nan 8.250 nan 0.000 0.484 226 D N 1.586 122.011 120.400 0.041 0.000 2.882 226 D HA -0.226 4.410 4.640 -0.007 0.000 0.229 226 D C -0.367 175.945 176.300 0.020 0.000 1.167 226 D CA 1.401 55.416 54.000 0.026 0.000 0.759 226 D CB -0.424 40.393 40.800 0.028 0.000 1.088 226 D HN 0.691 nan 8.370 nan 0.000 0.425 227 D N -2.205 118.197 120.400 0.003 0.000 3.557 227 D HA 0.511 5.146 4.640 -0.007 0.000 0.331 227 D C 0.572 176.703 176.300 -0.281 0.000 1.442 227 D CA 0.289 54.248 54.000 -0.068 0.000 0.971 227 D CB 0.396 41.217 40.800 0.036 0.000 1.423 227 D HN 0.021 nan 8.370 nan 0.000 0.604 228 G N -0.770 107.499 108.800 -0.884 0.000 2.525 228 G HA2 0.524 4.480 3.960 -0.007 0.000 0.287 228 G HA3 0.524 4.480 3.960 -0.007 0.000 0.287 228 G C -0.532 173.847 174.900 -0.868 0.000 1.350 228 G CA -0.253 43.961 45.100 -1.476 0.000 1.039 228 G HN 0.649 nan 8.290 nan 0.000 0.513 229 N N -2.827 115.529 118.700 -0.574 0.000 2.284 229 N HA 0.489 5.225 4.740 -0.007 0.000 0.289 229 N C -1.808 173.851 175.510 0.248 0.000 1.179 229 N CA -0.834 52.115 53.050 -0.168 0.000 0.774 229 N CB 1.532 39.789 38.487 -0.384 0.000 1.548 229 N HN 0.334 nan 8.380 nan 0.000 0.473 230 Y N -0.073 120.314 120.300 0.146 0.000 2.387 230 Y HA 0.510 5.055 4.550 -0.007 0.000 0.330 230 Y C 0.010 175.871 175.900 -0.066 0.000 1.133 230 Y CA -1.019 57.154 58.100 0.122 0.000 1.152 230 Y CB 1.515 40.087 38.460 0.188 0.000 1.215 230 Y HN 0.387 nan 8.280 nan 0.000 0.466 231 K N 1.802 122.287 120.400 0.141 0.000 2.376 231 K HA 0.561 4.877 4.320 -0.007 0.000 0.257 231 K C -0.760 175.873 176.600 0.056 0.000 0.939 231 K CA -0.749 55.568 56.287 0.049 0.000 0.809 231 K CB 1.940 34.450 32.500 0.018 0.000 1.121 231 K HN 0.748 nan 8.250 nan 0.000 0.425 232 T N -0.066 114.523 114.554 0.058 0.000 2.876 232 T HA 0.467 4.813 4.350 -0.007 0.000 0.289 232 T C -0.550 174.185 174.700 0.059 0.000 1.014 232 T CA -1.004 61.127 62.100 0.052 0.000 0.986 232 T CB 1.875 70.791 68.868 0.080 0.000 1.021 232 T HN 0.526 nan 8.240 nan 0.000 0.458 233 R N 1.555 122.082 120.500 0.045 0.000 2.439 233 R HA 0.712 5.048 4.340 -0.007 0.000 0.310 233 R C -1.263 175.068 176.300 0.052 0.000 0.955 233 R CA -0.617 55.516 56.100 0.055 0.000 0.853 233 R CB 1.398 31.721 30.300 0.039 0.000 1.171 233 R HN 0.969 nan 8.270 nan 0.000 0.449 234 A N 3.825 126.691 122.820 0.076 0.000 2.386 234 A HA 0.470 4.786 4.320 -0.007 0.000 0.311 234 A C -1.097 176.512 177.584 0.041 0.000 1.068 234 A CA -0.731 51.341 52.037 0.060 0.000 0.743 234 A CB 1.531 20.580 19.000 0.083 0.000 1.258 234 A HN 0.766 nan 8.150 nan 0.000 0.429 235 E N 1.112 121.308 120.200 -0.005 0.000 2.145 235 E HA 0.488 4.834 4.350 -0.007 0.000 0.270 235 E C -1.268 175.254 176.600 -0.130 0.000 0.906 235 E CA -0.607 55.761 56.400 -0.053 0.000 0.761 235 E CB 2.099 31.781 29.700 -0.029 0.000 1.116 235 E HN 0.377 nan 8.360 nan 0.000 0.408 236 V N 4.223 123.956 119.914 -0.301 0.000 2.417 236 V HA 0.490 4.606 4.120 -0.007 0.000 0.291 236 V C -0.211 175.649 176.094 -0.390 0.000 1.024 236 V CA -0.545 61.513 62.300 -0.403 0.000 0.861 236 V CB 0.880 32.277 31.823 -0.711 0.000 0.985 236 V HN 0.721 nan 8.190 nan 0.000 0.436 237 K N 3.218 123.454 120.400 -0.274 0.000 2.685 237 K HA 0.535 4.851 4.320 -0.007 0.000 0.290 237 K C -1.701 174.775 176.600 -0.208 0.000 1.018 237 K CA -0.918 55.261 56.287 -0.180 0.000 0.860 237 K CB 0.982 33.436 32.500 -0.076 0.000 1.498 237 K HN 0.182 nan 8.250 nan 0.000 0.390 238 F N 1.664 121.603 119.950 -0.019 0.000 2.420 238 F HA 0.265 4.788 4.527 -0.006 0.000 0.352 238 F C 0.045 175.837 175.800 -0.014 0.000 1.108 238 F CA 0.142 58.129 58.000 -0.020 0.000 1.162 238 F CB 1.403 40.379 39.000 -0.040 0.000 1.118 238 F HN 0.408 nan 8.300 nan 0.000 0.510 239 E N 2.598 122.903 120.200 0.175 0.000 2.102 239 E HA 0.440 4.786 4.350 -0.007 0.000 0.263 239 E C 0.682 177.359 176.600 0.129 0.000 0.894 239 E CA -0.246 56.223 56.400 0.115 0.000 0.746 239 E CB 1.183 30.919 29.700 0.060 0.000 1.129 239 E HN 0.854 nan 8.360 nan 0.000 0.416 240 G N 4.365 113.224 108.800 0.099 0.000 2.611 240 G HA2 -0.410 3.546 3.960 -0.007 0.000 0.301 240 G HA3 -0.410 3.546 3.960 -0.007 0.000 0.301 240 G C 0.594 175.550 174.900 0.094 0.000 1.233 240 G CA 0.610 45.749 45.100 0.065 0.000 0.993 240 G HN 0.740 nan 8.290 nan 0.000 0.553 241 D N 0.372 120.820 120.400 0.080 0.000 2.328 241 D HA 0.218 4.854 4.640 -0.007 0.000 0.226 241 D C 0.986 177.468 176.300 0.302 0.000 1.066 241 D CA 1.109 55.176 54.000 0.111 0.000 0.861 241 D CB -0.349 40.464 40.800 0.023 0.000 0.912 241 D HN 0.429 nan 8.370 nan 0.000 0.521 242 T N 1.759 116.474 114.554 0.270 0.000 2.771 242 T HA 0.212 4.558 4.350 -0.007 0.000 0.291 242 T C -0.101 174.658 174.700 0.097 0.000 0.954 242 T CA -0.790 61.420 62.100 0.182 0.000 1.045 242 T CB 1.457 70.380 68.868 0.092 0.000 0.917 242 T HN 0.086 nan 8.240 nan 0.000 0.484 243 L N 5.810 126.976 121.223 -0.095 0.000 2.315 243 L HA 0.424 4.760 4.340 -0.007 0.000 0.283 243 L C -0.594 176.185 176.870 -0.153 0.000 1.089 243 L CA -0.039 54.550 54.840 -0.419 0.000 0.833 243 L CB 0.366 42.226 42.059 -0.331 0.000 1.170 243 L HN 0.392 nan 8.230 nan 0.000 0.442 244 V N 5.573 125.388 119.914 -0.165 0.000 2.532 244 V HA 0.372 4.488 4.120 -0.007 0.000 0.295 244 V C 0.012 176.063 176.094 -0.072 0.000 1.041 244 V CA -0.792 61.466 62.300 -0.071 0.000 0.926 244 V CB 1.995 33.790 31.823 -0.047 0.000 0.992 244 V HN 0.783 nan 8.190 nan 0.000 0.457 245 N N 3.889 122.578 118.700 -0.020 0.000 2.626 245 N HA 0.363 5.099 4.740 -0.007 0.000 0.249 245 N C -0.693 174.822 175.510 0.008 0.000 1.021 245 N CA -0.461 52.585 53.050 -0.008 0.000 0.886 245 N CB 0.766 39.275 38.487 0.038 0.000 1.149 245 N HN 0.566 nan 8.380 nan 0.000 0.517 246 R N 3.274 123.770 120.500 -0.006 0.000 2.255 246 R HA 0.561 4.897 4.340 -0.007 0.000 0.326 246 R C -0.439 175.862 176.300 0.002 0.000 0.986 246 R CA -0.530 55.569 56.100 -0.001 0.000 0.847 246 R CB 1.266 31.561 30.300 -0.009 0.000 1.111 246 R HN 0.477 nan 8.270 nan 0.000 0.452 247 I N 1.737 122.307 120.570 -0.000 0.000 2.582 247 I HA 0.277 4.443 4.170 -0.007 0.000 0.292 247 I C -0.215 175.880 176.117 -0.037 0.000 1.066 247 I CA -0.831 60.469 61.300 -0.000 0.000 1.053 247 I CB 2.351 40.363 38.000 0.019 0.000 1.241 247 I HN 0.300 nan 8.210 nan 0.000 0.421 248 E N 6.056 126.234 120.200 -0.037 0.000 2.171 248 E HA 0.585 4.931 4.350 -0.007 0.000 0.271 248 E C -1.289 175.265 176.600 -0.076 0.000 0.916 248 E CA -0.686 55.672 56.400 -0.071 0.000 0.774 248 E CB 3.140 32.811 29.700 -0.048 0.000 1.128 248 E HN 0.469 nan 8.360 nan 0.000 0.403 249 L N 2.444 123.583 121.223 -0.140 0.000 2.408 249 L HA 0.534 4.870 4.340 -0.007 0.000 0.268 249 L C -1.196 175.598 176.870 -0.125 0.000 0.986 249 L CA -0.724 54.037 54.840 -0.132 0.000 0.820 249 L CB 1.708 43.650 42.059 -0.194 0.000 1.303 249 L HN 0.294 nan 8.230 nan 0.000 0.411 250 K N 3.172 123.550 120.400 -0.036 0.000 2.397 250 K HA 0.795 5.111 4.320 -0.007 0.000 0.253 250 K C -0.979 175.710 176.600 0.148 0.000 0.932 250 K CA -0.350 55.952 56.287 0.025 0.000 0.795 250 K CB 2.105 34.620 32.500 0.025 0.000 1.159 250 K HN 0.684 nan 8.250 nan 0.000 0.424 251 G N 4.221 113.158 108.800 0.229 0.000 2.566 251 G HA2 0.701 4.657 3.960 -0.007 0.000 0.311 251 G HA3 0.701 4.657 3.960 -0.007 0.000 0.311 251 G C -1.044 174.102 174.900 0.410 0.000 1.322 251 G CA -0.881 44.520 45.100 0.501 0.000 0.969 251 G HN 0.761 nan 8.290 nan 0.000 0.490 252 I N -0.875 119.916 120.570 0.369 0.000 2.994 252 I HA 0.837 5.003 4.170 -0.007 0.000 0.306 252 I C 0.823 176.972 176.117 0.053 0.000 1.195 252 I CA -0.598 60.824 61.300 0.202 0.000 1.001 252 I CB 2.449 40.505 38.000 0.094 0.000 1.244 252 I HN 1.296 nan 8.210 nan 0.000 0.437 253 G N 2.148 110.968 108.800 0.033 0.000 2.179 253 G HA2 -0.243 3.713 3.960 -0.007 0.000 0.260 253 G HA3 -0.243 3.713 3.960 -0.007 0.000 0.260 253 G C -0.179 174.635 174.900 -0.143 0.000 0.977 253 G CA 0.023 45.073 45.100 -0.084 0.000 0.641 253 G HN 0.579 nan 8.290 nan 0.000 0.533 254 F N 0.888 120.860 119.950 0.036 0.000 2.410 254 F HA 0.525 5.048 4.527 -0.006 0.000 0.334 254 F C 1.177 176.980 175.800 0.005 0.000 1.134 254 F CA -0.040 57.963 58.000 0.006 0.000 1.227 254 F CB 0.729 39.720 39.000 -0.015 0.000 1.194 254 F HN -0.126 nan 8.300 nan 0.000 0.571 255 K N 2.209 122.718 120.400 0.182 0.000 2.312 255 K HA 0.058 4.374 4.320 -0.007 0.000 0.287 255 K C 0.929 177.585 176.600 0.094 0.000 1.062 255 K CA -0.310 56.040 56.287 0.104 0.000 0.934 255 K CB 0.811 33.349 32.500 0.062 0.000 1.027 255 K HN 0.502 nan 8.250 nan 0.000 0.478 256 E N 1.974 122.222 120.200 0.079 0.000 2.130 256 E HA -0.206 4.140 4.350 -0.007 0.000 0.196 256 E C 0.558 177.171 176.600 0.021 0.000 0.998 256 E CA 1.568 58.001 56.400 0.055 0.000 0.806 256 E CB 0.093 29.832 29.700 0.065 0.000 0.738 256 E HN 0.646 nan 8.360 nan 0.000 0.459 257 D N -0.580 119.834 120.400 0.023 0.000 2.340 257 D HA 0.069 4.704 4.640 -0.007 0.000 0.220 257 D C 1.067 177.371 176.300 0.007 0.000 1.039 257 D CA 0.254 54.261 54.000 0.012 0.000 0.866 257 D CB -0.462 40.346 40.800 0.014 0.000 0.913 257 D HN 0.012 nan 8.370 nan 0.000 0.523 258 G N 0.271 109.080 108.800 0.014 0.000 2.570 258 G HA2 -0.050 3.906 3.960 -0.007 0.000 0.276 258 G HA3 -0.050 3.906 3.960 -0.007 0.000 0.276 258 G C 0.917 175.802 174.900 -0.024 0.000 1.346 258 G CA -0.529 44.578 45.100 0.012 0.000 1.034 258 G HN -0.024 nan 8.290 nan 0.000 0.512 259 N N -0.944 117.740 118.700 -0.027 0.000 2.331 259 N HA -0.055 4.681 4.740 -0.007 0.000 0.180 259 N C 2.053 177.474 175.510 -0.149 0.000 1.019 259 N CA 0.567 53.583 53.050 -0.057 0.000 0.881 259 N CB -0.019 38.455 38.487 -0.023 0.000 0.972 259 N HN 0.359 nan 8.380 nan 0.000 0.435 260 I N 0.696 121.140 120.570 -0.210 0.000 2.272 260 I HA -0.062 4.104 4.170 -0.007 0.000 0.235 260 I C 2.136 177.956 176.117 -0.494 0.000 1.071 260 I CA 0.567 61.620 61.300 -0.412 0.000 1.374 260 I CB -0.423 37.236 38.000 -0.567 0.000 1.121 260 I HN -0.057 nan 8.210 nan 0.000 0.420 261 L N 0.258 121.255 121.223 -0.375 0.000 2.191 261 L HA -0.087 4.249 4.340 -0.007 0.000 0.212 261 L C 2.218 178.948 176.870 -0.233 0.000 1.103 261 L CA 1.248 55.880 54.840 -0.347 0.000 0.769 261 L CB -1.009 40.940 42.059 -0.184 0.000 0.908 261 L HN 0.421 nan 8.230 nan 0.000 0.438 262 G N -2.677 106.036 108.800 -0.145 0.000 2.920 262 G HA2 -0.091 3.865 3.960 -0.007 0.000 0.208 262 G HA3 -0.091 3.865 3.960 -0.007 0.000 0.208 262 G C 0.367 175.287 174.900 0.034 0.000 1.159 262 G CA -0.252 44.827 45.100 -0.036 0.000 0.784 262 G HN 0.570 nan 8.290 nan 0.000 0.535 263 H N -0.528 118.463 119.070 -0.130 0.000 2.677 263 H HA -0.119 4.435 4.556 -0.004 0.000 0.321 263 H C 0.687 175.974 175.328 -0.069 0.000 1.171 263 H CA 1.168 57.148 56.048 -0.115 0.000 1.139 263 H CB -1.059 28.635 29.762 -0.113 0.000 1.515 263 H HN 0.454 nan 8.280 nan 0.000 0.423 264 K N 0.749 121.151 120.400 0.003 0.000 2.446 264 K HA 0.279 4.595 4.320 -0.007 0.000 0.203 264 K C 0.623 177.234 176.600 0.018 0.000 1.027 264 K CA 0.079 56.374 56.287 0.013 0.000 1.166 264 K CB 0.748 33.248 32.500 -0.001 0.000 0.869 264 K HN 0.210 nan 8.250 nan 0.000 0.504 265 L N 1.242 122.476 121.223 0.018 0.000 2.325 265 L HA 0.300 4.636 4.340 -0.007 0.000 0.278 265 L C 0.071 176.992 176.870 0.084 0.000 1.023 265 L CA -0.882 53.979 54.840 0.035 0.000 0.811 265 L CB 1.518 43.565 42.059 -0.019 0.000 1.249 265 L HN 0.056 nan 8.230 nan 0.000 0.431 266 E N 0.660 120.916 120.200 0.094 0.000 2.360 266 E HA -0.052 4.294 4.350 -0.007 0.000 0.269 266 E C -0.208 176.490 176.600 0.162 0.000 1.022 266 E CA 0.096 56.570 56.400 0.122 0.000 0.887 266 E CB 1.010 30.767 29.700 0.096 0.000 0.990 266 E HN 0.447 nan 8.360 nan 0.000 0.426 267 Y N 3.301 123.638 120.300 0.061 0.000 2.286 267 Y HA 0.006 4.554 4.550 -0.004 0.000 0.293 267 Y C 0.253 176.191 175.900 0.064 0.000 1.124 267 Y CA 1.040 59.182 58.100 0.071 0.000 1.178 267 Y CB 0.518 39.011 38.460 0.055 0.000 1.010 267 Y HN 0.411 nan 8.280 nan 0.000 0.536 268 N N -1.438 117.324 118.700 0.102 0.000 2.525 268 N HA 0.279 5.015 4.740 -0.007 0.000 0.270 268 N C -1.856 173.688 175.510 0.056 0.000 1.321 268 N CA -0.548 52.528 53.050 0.044 0.000 0.797 268 N CB 2.206 40.787 38.487 0.157 0.000 1.529 268 N HN -0.107 nan 8.380 nan 0.000 0.491 269 S N -0.361 115.362 115.700 0.038 0.000 2.503 269 S HA 0.388 4.854 4.470 -0.007 0.000 0.301 269 S C 1.071 175.697 174.600 0.043 0.000 1.087 269 S CA -0.610 57.615 58.200 0.042 0.000 1.042 269 S CB 0.802 64.022 63.200 0.034 0.000 1.043 269 S HN 0.463 nan 8.310 nan 0.000 0.489 270 R N 2.379 122.905 120.500 0.043 0.000 2.091 270 R HA -0.117 4.219 4.340 -0.007 0.000 0.238 270 R C 1.482 177.802 176.300 0.033 0.000 1.136 270 R CA 1.845 57.968 56.100 0.039 0.000 0.959 270 R CB -0.621 29.701 30.300 0.037 0.000 0.856 270 R HN 0.804 nan 8.270 nan 0.000 0.437 271 D N 0.982 121.400 120.400 0.031 0.000 2.213 271 D HA -0.133 4.503 4.640 -0.007 0.000 0.205 271 D C 0.550 176.865 176.300 0.025 0.000 0.961 271 D CA 0.021 54.037 54.000 0.026 0.000 0.853 271 D CB -0.222 40.592 40.800 0.024 0.000 0.967 271 D HN 0.108 nan 8.370 nan 0.000 0.496 272 Q N 0.563 120.378 119.800 0.025 0.000 3.102 272 Q HA -0.138 4.198 4.340 -0.007 0.000 0.402 272 Q C 0.109 176.125 176.000 0.028 0.000 1.186 272 Q CA 0.323 56.142 55.803 0.025 0.000 1.124 272 Q CB 0.456 29.210 28.738 0.027 0.000 1.200 272 Q HN 0.377 nan 8.270 nan 0.000 0.517 273 L N 2.827 124.068 121.223 0.030 0.000 2.514 273 L HA -0.002 4.334 4.340 -0.007 0.000 0.280 273 L C 0.846 177.727 176.870 0.018 0.000 1.223 273 L CA 0.398 55.256 54.840 0.031 0.000 0.864 273 L CB 0.372 42.453 42.059 0.036 0.000 1.118 273 L HN 0.615 nan 8.230 nan 0.000 0.494 274 T N 1.674 116.217 114.554 -0.018 0.000 2.909 274 T HA 0.047 4.393 4.350 -0.007 0.000 0.286 274 T C 1.069 175.748 174.700 -0.035 0.000 1.002 274 T CA -0.424 61.661 62.100 -0.025 0.000 1.074 274 T CB 1.461 70.302 68.868 -0.044 0.000 0.984 274 T HN 0.659 nan 8.240 nan 0.000 0.495 275 E N 1.254 121.454 120.200 -0.000 0.000 2.110 275 E HA -0.166 4.180 4.350 -0.007 0.000 0.193 275 E C 1.390 177.976 176.600 -0.024 0.000 0.988 275 E CA 1.343 57.754 56.400 0.018 0.000 0.804 275 E CB 0.247 29.965 29.700 0.031 0.000 0.745 275 E HN 0.586 nan 8.360 nan 0.000 0.458 276 E N 0.379 120.547 120.200 -0.053 0.000 2.072 276 E HA -0.169 4.177 4.350 -0.007 0.000 0.190 276 E C 2.002 178.494 176.600 -0.180 0.000 0.982 276 E CA 0.900 57.251 56.400 -0.082 0.000 0.803 276 E CB -0.107 29.557 29.700 -0.060 0.000 0.755 276 E HN 0.261 nan 8.360 nan 0.000 0.453 277 Q N 0.105 119.742 119.800 -0.272 0.000 2.135 277 Q HA -0.112 4.224 4.340 -0.007 0.000 0.204 277 Q C 2.133 177.605 176.000 -0.879 0.000 0.981 277 Q CA 1.087 56.512 55.803 -0.630 0.000 0.856 277 Q CB -0.122 28.251 28.738 -0.609 0.000 0.902 277 Q HN 0.356 nan 8.270 nan 0.000 0.425 278 I N 0.158 120.491 120.570 -0.396 0.000 2.406 278 I HA -0.183 3.983 4.170 -0.007 0.000 0.249 278 I C 2.346 178.477 176.117 0.022 0.000 1.122 278 I CA 0.582 61.791 61.300 -0.152 0.000 1.431 278 I CB -0.323 37.699 38.000 0.037 0.000 1.087 278 I HN 0.143 nan 8.210 nan 0.000 0.424 279 A N 0.494 123.303 122.820 -0.018 0.000 1.908 279 A HA -0.280 4.036 4.320 -0.007 0.000 0.218 279 A C 2.297 179.896 177.584 0.026 0.000 1.181 279 A CA 2.079 54.124 52.037 0.014 0.000 0.627 279 A CB -0.581 18.413 19.000 -0.010 0.000 0.818 279 A HN 0.494 nan 8.150 nan 0.000 0.445 280 E N -1.265 118.912 120.200 -0.037 0.000 2.072 280 E HA -0.130 4.216 4.350 -0.007 0.000 0.190 280 E C 1.646 178.407 176.600 0.269 0.000 0.982 280 E CA 0.940 57.369 56.400 0.048 0.000 0.803 280 E CB -0.195 29.500 29.700 -0.008 0.000 0.755 280 E HN 0.520 nan 8.360 nan 0.000 0.453 281 F N 1.564 121.657 119.950 0.239 0.000 2.161 281 F HA -0.141 4.382 4.527 -0.006 0.000 0.300 281 F C 2.377 178.471 175.800 0.489 0.000 1.089 281 F CA 1.417 59.672 58.000 0.425 0.000 1.282 281 F CB -0.962 38.294 39.000 0.426 0.000 1.010 281 F HN 0.073 nan 8.300 nan 0.000 0.485 282 K N 0.511 121.225 120.400 0.523 0.000 2.062 282 K HA -0.132 4.184 4.320 -0.007 0.000 0.205 282 K C 1.861 178.501 176.600 0.067 0.000 1.051 282 K CA 1.364 57.713 56.287 0.103 0.000 0.941 282 K CB -0.204 32.201 32.500 -0.158 0.000 0.719 282 K HN -0.037 nan 8.250 nan 0.000 0.440 283 E N 0.670 120.921 120.200 0.085 0.000 2.058 283 E HA -0.189 4.157 4.350 -0.007 0.000 0.194 283 E C 2.095 178.771 176.600 0.127 0.000 0.997 283 E CA 1.478 57.916 56.400 0.065 0.000 0.801 283 E CB -0.544 29.186 29.700 0.051 0.000 0.746 283 E HN 0.482 nan 8.360 nan 0.000 0.450 284 A N 0.755 123.704 122.820 0.215 0.000 1.908 284 A HA -0.185 4.131 4.320 -0.007 0.000 0.218 284 A C 2.107 179.839 177.584 0.248 0.000 1.181 284 A CA 1.389 53.570 52.037 0.239 0.000 0.627 284 A CB -0.802 18.386 19.000 0.312 0.000 0.818 284 A HN 0.283 nan 8.150 nan 0.000 0.445 285 F N 1.407 121.399 119.950 0.071 0.000 2.113 285 F HA -0.128 4.395 4.527 -0.006 0.000 0.297 285 F C 2.462 178.305 175.800 0.070 0.000 1.103 285 F CA 1.973 59.958 58.000 -0.025 0.000 1.248 285 F CB -0.256 38.744 39.000 -0.000 0.000 0.999 285 F HN 0.192 nan 8.300 nan 0.000 0.475 286 S N 0.867 116.753 115.700 0.309 0.000 2.474 286 S HA -0.157 4.309 4.470 -0.007 0.000 0.235 286 S C 1.864 176.476 174.600 0.020 0.000 0.997 286 S CA 1.012 59.327 58.200 0.192 0.000 0.949 286 S CB -0.634 62.651 63.200 0.142 0.000 0.766 286 S HN 0.462 nan 8.310 nan 0.000 0.517 287 L N 0.204 121.404 121.223 -0.038 0.000 2.131 287 L HA 0.058 4.394 4.340 -0.007 0.000 0.210 287 L C 1.290 177.936 176.870 -0.373 0.000 1.092 287 L CA 1.766 56.475 54.840 -0.219 0.000 0.759 287 L CB -0.263 41.621 42.059 -0.292 0.000 0.903 287 L HN 0.200 nan 8.230 nan 0.000 0.435 288 F N -1.268 118.594 119.950 -0.146 0.000 2.695 288 F HA 0.203 4.726 4.527 -0.007 0.000 0.303 288 F C 0.695 176.362 175.800 -0.222 0.000 1.091 288 F CA -0.526 57.362 58.000 -0.186 0.000 1.300 288 F CB -0.093 38.768 39.000 -0.233 0.000 1.071 288 F HN 0.030 nan 8.300 nan 0.000 0.578 289 D N 1.121 121.468 120.400 -0.088 0.000 2.508 289 D HA 0.019 4.655 4.640 -0.007 0.000 0.224 289 D C 1.161 177.444 176.300 -0.029 0.000 1.171 289 D CA 0.345 54.292 54.000 -0.088 0.000 1.006 289 D CB 0.268 41.055 40.800 -0.021 0.000 1.073 289 D HN 0.131 nan 8.370 nan 0.000 0.513 290 K N 1.140 121.524 120.400 -0.026 0.000 2.288 290 K HA -0.036 4.280 4.320 -0.007 0.000 0.201 290 K C 0.464 177.059 176.600 -0.009 0.000 1.048 290 K CA 0.792 57.068 56.287 -0.017 0.000 0.956 290 K CB 0.456 32.951 32.500 -0.007 0.000 0.746 290 K HN 0.404 nan 8.250 nan 0.000 0.461 291 D N -1.128 119.268 120.400 -0.006 0.000 2.398 291 D HA 0.063 4.699 4.640 -0.007 0.000 0.210 291 D C 0.752 177.059 176.300 0.013 0.000 1.094 291 D CA 0.491 54.492 54.000 0.000 0.000 0.839 291 D CB 1.133 41.930 40.800 -0.004 0.000 0.963 291 D HN 0.305 nan 8.370 nan 0.000 0.506 292 G N 2.219 111.034 108.800 0.025 0.000 2.153 292 G HA2 -0.286 3.670 3.960 -0.007 0.000 0.252 292 G HA3 -0.286 3.670 3.960 -0.007 0.000 0.252 292 G C 0.738 175.659 174.900 0.034 0.000 0.994 292 G CA 0.476 45.608 45.100 0.054 0.000 0.698 292 G HN 0.190 nan 8.290 nan 0.000 0.521 293 D N -0.010 120.389 120.400 -0.001 0.000 2.194 293 D HA 0.271 4.907 4.640 -0.007 0.000 0.204 293 D C 2.170 178.408 176.300 -0.104 0.000 0.964 293 D CA 2.095 56.079 54.000 -0.027 0.000 0.846 293 D CB -0.446 40.344 40.800 -0.016 0.000 0.962 293 D HN 1.510 nan 8.370 nan 0.000 0.490 294 G N -0.479 108.205 108.800 -0.193 0.000 2.132 294 G HA2 -0.211 3.745 3.960 -0.007 0.000 0.228 294 G HA3 -0.211 3.745 3.960 -0.007 0.000 0.228 294 G C 0.366 175.322 174.900 0.093 0.000 1.000 294 G CA 0.452 45.291 45.100 -0.433 0.000 0.693 294 G HN 0.356 nan 8.290 nan 0.000 0.515 295 T N 0.526 115.138 114.554 0.097 0.000 2.900 295 T HA 0.686 5.032 4.350 -0.007 0.000 0.295 295 T C 0.087 174.690 174.700 -0.162 0.000 1.044 295 T CA -0.054 62.102 62.100 0.094 0.000 0.995 295 T CB 1.744 70.632 68.868 0.034 0.000 1.072 295 T HN 0.998 nan 8.240 nan 0.000 0.473 296 I N -0.726 119.698 120.570 -0.243 0.000 2.689 296 I HA 0.633 4.799 4.170 -0.007 0.000 0.299 296 I C 0.127 176.157 176.117 -0.146 0.000 1.059 296 I CA -0.923 60.189 61.300 -0.313 0.000 1.055 296 I CB 1.953 39.615 38.000 -0.563 0.000 1.243 296 I HN 0.355 nan 8.210 nan 0.000 0.425 297 T N 2.764 117.245 114.554 -0.123 0.000 2.946 297 T HA -0.060 4.286 4.350 -0.007 0.000 0.312 297 T C 1.347 175.994 174.700 -0.088 0.000 1.066 297 T CA 0.726 62.775 62.100 -0.084 0.000 1.138 297 T CB 0.874 69.696 68.868 -0.076 0.000 1.014 297 T HN 0.913 nan 8.240 nan 0.000 0.544 298 T N 2.586 117.109 114.554 -0.051 0.000 2.685 298 T HA -0.161 4.185 4.350 -0.007 0.000 0.268 298 T C 1.761 176.423 174.700 -0.063 0.000 1.034 298 T CA 1.480 63.556 62.100 -0.041 0.000 1.149 298 T CB -0.192 68.663 68.868 -0.022 0.000 0.860 298 T HN 0.563 nan 8.240 nan 0.000 0.449 299 K N 0.466 120.822 120.400 -0.073 0.000 2.439 299 K HA 0.003 4.319 4.320 -0.007 0.000 0.197 299 K C 1.908 178.423 176.600 -0.142 0.000 1.041 299 K CA 0.855 57.091 56.287 -0.084 0.000 0.970 299 K CB -0.004 32.458 32.500 -0.064 0.000 0.773 299 K HN 0.511 nan 8.250 nan 0.000 0.479 300 E N 0.703 120.782 120.200 -0.203 0.000 2.478 300 E HA -0.041 4.305 4.350 -0.007 0.000 0.194 300 E C 1.559 177.946 176.600 -0.355 0.000 1.045 300 E CA -0.123 56.049 56.400 -0.380 0.000 0.868 300 E CB 0.141 29.545 29.700 -0.492 0.000 0.885 300 E HN 0.083 nan 8.360 nan 0.000 0.505 301 L N 0.295 121.406 121.223 -0.188 0.000 2.056 301 L HA -0.007 4.329 4.340 -0.007 0.000 0.207 301 L C 2.051 178.877 176.870 -0.073 0.000 1.078 301 L CA 2.084 56.867 54.840 -0.095 0.000 0.749 301 L CB -0.826 41.229 42.059 -0.007 0.000 0.901 301 L HN 0.101 nan 8.230 nan 0.000 0.433 302 G N -1.339 107.410 108.800 -0.085 0.000 2.514 302 G HA2 -0.315 3.641 3.960 -0.007 0.000 0.217 302 G HA3 -0.315 3.641 3.960 -0.007 0.000 0.217 302 G C 1.418 176.269 174.900 -0.081 0.000 1.198 302 G CA 1.448 46.510 45.100 -0.065 0.000 0.780 302 G HN 0.437 nan 8.290 nan 0.000 0.565 303 T N 0.961 115.418 114.554 -0.162 0.000 2.607 303 T HA -0.187 4.159 4.350 -0.007 0.000 0.267 303 T C 2.517 177.147 174.700 -0.117 0.000 1.049 303 T CA 1.785 63.782 62.100 -0.172 0.000 1.162 303 T CB -0.628 68.024 68.868 -0.360 0.000 0.863 303 T HN 0.059 nan 8.240 nan 0.000 0.424 304 V N 1.418 121.185 119.914 -0.246 0.000 2.231 304 V HA -0.311 3.805 4.120 -0.007 0.000 0.250 304 V C 2.504 178.658 176.094 0.100 0.000 1.058 304 V CA 2.336 64.608 62.300 -0.046 0.000 1.022 304 V CB -0.679 31.051 31.823 -0.156 0.000 0.640 304 V HN 0.435 nan 8.190 nan 0.000 0.445 305 M N -1.052 118.609 119.600 0.103 0.000 2.202 305 M HA -0.212 4.264 4.480 -0.007 0.000 0.262 305 M C 2.395 178.741 176.300 0.077 0.000 1.063 305 M CA 1.838 57.209 55.300 0.119 0.000 1.097 305 M CB -0.211 32.435 32.600 0.077 0.000 1.382 305 M HN 0.228 nan 8.290 nan 0.000 0.413 306 R N -1.229 119.303 120.500 0.055 0.000 2.119 306 R HA -0.005 4.331 4.340 -0.007 0.000 0.222 306 R C 2.101 178.450 176.300 0.081 0.000 1.088 306 R CA 1.452 57.585 56.100 0.054 0.000 0.984 306 R CB -0.216 30.104 30.300 0.034 0.000 0.884 306 R HN 0.331 nan 8.270 nan 0.000 0.447 307 S N 1.041 116.806 115.700 0.108 0.000 2.419 307 S HA -0.041 4.425 4.470 -0.007 0.000 0.233 307 S C 1.201 175.894 174.600 0.155 0.000 1.016 307 S CA 0.752 59.034 58.200 0.135 0.000 0.974 307 S CB 0.026 63.333 63.200 0.179 0.000 0.786 307 S HN 0.117 nan 8.310 nan 0.000 0.492 308 L N 1.365 122.695 121.223 0.179 0.000 2.715 308 L HA 0.298 4.634 4.340 -0.007 0.000 0.238 308 L C 1.685 178.652 176.870 0.161 0.000 1.212 308 L CA 0.442 55.415 54.840 0.221 0.000 1.017 308 L CB -1.560 40.672 42.059 0.289 0.000 1.269 308 L HN 0.463 nan 8.230 nan 0.000 0.452 309 G N -0.431 108.438 108.800 0.115 0.000 2.166 309 G HA2 -0.318 3.638 3.960 -0.007 0.000 0.260 309 G HA3 -0.318 3.638 3.960 -0.007 0.000 0.260 309 G C 0.548 175.486 174.900 0.064 0.000 0.986 309 G CA 0.466 45.617 45.100 0.085 0.000 0.683 309 G HN 0.417 nan 8.290 nan 0.000 0.527 310 Q N 0.197 120.030 119.800 0.054 0.000 2.204 310 Q HA 0.639 4.974 4.340 -0.007 0.000 0.254 310 Q C 0.166 176.178 176.000 0.019 0.000 0.981 310 Q CA -0.680 55.139 55.803 0.026 0.000 0.897 310 Q CB 0.802 29.541 28.738 0.001 0.000 1.273 310 Q HN 0.522 nan 8.270 nan 0.000 0.464 311 N N 1.286 119.991 118.700 0.009 0.000 2.733 311 N HA 0.320 5.056 4.740 -0.007 0.000 0.271 311 N C -2.510 172.999 175.510 -0.001 0.000 1.720 311 N CA -0.999 52.055 53.050 0.007 0.000 0.803 311 N CB 0.772 39.266 38.487 0.011 0.000 1.208 311 N HN 0.315 nan 8.380 nan 0.000 0.498 312 P HA 0.070 nan 4.420 nan 0.000 0.272 312 P C 0.119 177.413 177.300 -0.009 0.000 1.223 312 P CA 0.031 63.123 63.100 -0.013 0.000 0.784 312 P CB 1.100 32.788 31.700 -0.018 0.000 0.923 313 T N 0.855 115.403 114.554 -0.010 0.000 2.813 313 T HA 0.016 4.362 4.350 -0.007 0.000 0.297 313 T C 1.714 176.408 174.700 -0.010 0.000 1.036 313 T CA -0.437 61.659 62.100 -0.007 0.000 1.044 313 T CB 0.321 69.186 68.868 -0.005 0.000 0.993 313 T HN 0.444 nan 8.240 nan 0.000 0.535 314 E N 1.598 121.792 120.200 -0.009 0.000 2.118 314 E HA -0.167 4.179 4.350 -0.007 0.000 0.195 314 E C 1.886 178.480 176.600 -0.011 0.000 0.992 314 E CA 1.457 57.851 56.400 -0.010 0.000 0.804 314 E CB -0.334 29.361 29.700 -0.008 0.000 0.741 314 E HN 0.603 nan 8.360 nan 0.000 0.458 315 A N 0.941 123.756 122.820 -0.009 0.000 2.169 315 A HA 0.013 4.329 4.320 -0.007 0.000 0.210 315 A C 1.931 179.508 177.584 -0.011 0.000 1.168 315 A CA 0.284 52.315 52.037 -0.010 0.000 0.813 315 A CB -0.001 18.995 19.000 -0.008 0.000 0.861 315 A HN 0.152 nan 8.150 nan 0.000 0.481 316 E N 0.236 120.429 120.200 -0.012 0.000 2.017 316 E HA -0.163 4.183 4.350 -0.007 0.000 0.193 316 E C 1.745 178.334 176.600 -0.019 0.000 0.997 316 E CA 1.264 57.655 56.400 -0.016 0.000 0.804 316 E CB -0.300 29.390 29.700 -0.016 0.000 0.757 316 E HN 0.571 nan 8.360 nan 0.000 0.448 317 L N 0.878 122.090 121.223 -0.018 0.000 2.089 317 L HA -0.303 4.033 4.340 -0.007 0.000 0.213 317 L C 2.678 179.538 176.870 -0.016 0.000 1.079 317 L CA 1.209 56.038 54.840 -0.018 0.000 0.758 317 L CB -0.297 41.751 42.059 -0.018 0.000 0.891 317 L HN 0.155 nan 8.230 nan 0.000 0.433 318 Q N -0.067 119.724 119.800 -0.015 0.000 2.061 318 Q HA -0.223 4.113 4.340 -0.007 0.000 0.204 318 Q C 1.872 177.863 176.000 -0.014 0.000 0.984 318 Q CA 1.880 57.674 55.803 -0.014 0.000 0.846 318 Q CB -0.178 28.552 28.738 -0.013 0.000 0.902 318 Q HN 0.422 nan 8.270 nan 0.000 0.421 319 D N -0.755 119.636 120.400 -0.016 0.000 2.123 319 D HA -0.170 4.466 4.640 -0.007 0.000 0.196 319 D C 1.786 178.073 176.300 -0.022 0.000 0.992 319 D CA 1.302 55.291 54.000 -0.019 0.000 0.833 319 D CB -0.186 40.602 40.800 -0.020 0.000 0.954 319 D HN 0.397 nan 8.370 nan 0.000 0.455 320 M N -0.136 119.450 119.600 -0.023 0.000 2.213 320 M HA -0.107 4.369 4.480 -0.007 0.000 0.263 320 M C 2.247 178.539 176.300 -0.013 0.000 1.062 320 M CA 1.045 56.330 55.300 -0.025 0.000 1.105 320 M CB -0.212 32.372 32.600 -0.026 0.000 1.385 320 M HN 0.010 nan 8.290 nan 0.000 0.417 321 I N 0.559 121.124 120.570 -0.009 0.000 2.206 321 I HA -0.214 3.952 4.170 -0.007 0.000 0.239 321 I C 1.828 177.941 176.117 -0.007 0.000 1.078 321 I CA 0.924 62.221 61.300 -0.005 0.000 1.367 321 I CB -0.463 37.533 38.000 -0.008 0.000 1.078 321 I HN 0.270 nan 8.210 nan 0.000 0.413 322 N N 0.701 119.394 118.700 -0.010 0.000 2.519 322 N HA -0.208 4.528 4.740 -0.007 0.000 0.186 322 N C 1.557 177.059 175.510 -0.013 0.000 1.062 322 N CA 0.844 53.888 53.050 -0.010 0.000 0.910 322 N CB -0.294 38.186 38.487 -0.011 0.000 0.958 322 N HN 0.424 nan 8.380 nan 0.000 0.445 323 E N 0.448 120.638 120.200 -0.017 0.000 2.474 323 E HA 0.032 4.378 4.350 -0.007 0.000 0.194 323 E C 1.322 177.910 176.600 -0.021 0.000 1.041 323 E CA -0.013 56.373 56.400 -0.024 0.000 0.874 323 E CB 0.394 30.075 29.700 -0.032 0.000 0.914 323 E HN 0.024 nan 8.360 nan 0.000 0.498 324 V N 1.515 121.423 119.914 -0.010 0.000 2.270 324 V HA -0.167 3.949 4.120 -0.007 0.000 0.245 324 V C 1.468 177.561 176.094 -0.001 0.000 1.043 324 V CA 2.165 64.465 62.300 -0.001 0.000 1.014 324 V CB -0.708 31.121 31.823 0.010 0.000 0.645 324 V HN 0.443 nan 8.190 nan 0.000 0.447 331 T N -1.568 112.991 114.554 0.009 0.000 2.883 331 T HA 0.813 5.159 4.350 -0.007 0.000 0.296 331 T C -0.673 174.055 174.700 0.047 0.000 1.117 331 T CA -0.887 61.222 62.100 0.016 0.000 1.006 331 T CB 2.439 71.316 68.868 0.015 0.000 1.191 331 T HN 0.283 nan 8.240 nan 0.000 0.508 332 I N 2.353 122.971 120.570 0.081 0.000 2.436 332 I HA 0.395 4.561 4.170 -0.007 0.000 0.289 332 I C -0.453 175.840 176.117 0.293 0.000 1.010 332 I CA -0.887 60.510 61.300 0.162 0.000 1.098 332 I CB 1.826 39.943 38.000 0.196 0.000 1.266 332 I HN 0.852 nan 8.210 nan 0.000 0.434 333 D N 4.447 124.988 120.400 0.236 0.000 2.423 333 D HA 0.091 4.727 4.640 -0.007 0.000 0.255 333 D C 0.800 177.220 176.300 0.201 0.000 1.174 333 D CA -0.374 53.786 54.000 0.266 0.000 1.008 333 D CB 0.726 41.603 40.800 0.128 0.000 1.101 333 D HN 0.376 nan 8.370 nan 0.000 0.516 334 F N 0.464 120.292 119.950 -0.204 0.000 2.075 334 F HA 0.057 4.580 4.527 -0.007 0.000 0.297 334 F C -1.097 174.615 175.800 -0.147 0.000 1.113 334 F CA 0.547 58.245 58.000 -0.504 0.000 1.218 334 F CB -1.408 37.379 39.000 -0.356 0.000 0.984 334 F HN 0.288 nan 8.300 nan 0.000 0.472 335 P HA -0.187 nan 4.420 nan 0.000 0.215 335 P C 1.438 178.625 177.300 -0.188 0.000 1.153 335 P CA 2.124 65.120 63.100 -0.172 0.000 0.853 335 P CB -0.102 31.598 31.700 0.001 0.000 0.788 336 E N -1.612 118.542 120.200 -0.077 0.000 2.070 336 E HA -0.231 4.115 4.350 -0.007 0.000 0.197 336 E C 1.796 178.361 176.600 -0.060 0.000 1.004 336 E CA 1.093 57.466 56.400 -0.046 0.000 0.805 336 E CB -0.658 29.060 29.700 0.030 0.000 0.744 336 E HN 0.195 nan 8.360 nan 0.000 0.451 337 F N 1.034 120.866 119.950 -0.196 0.000 2.134 337 F HA -0.137 4.386 4.527 -0.007 0.000 0.299 337 F C 1.832 177.416 175.800 -0.360 0.000 1.097 337 F CA 1.189 59.072 58.000 -0.195 0.000 1.264 337 F CB -0.136 38.812 39.000 -0.087 0.000 1.001 337 F HN -0.062 nan 8.300 nan 0.000 0.479 338 L N -0.489 120.357 121.223 -0.629 0.000 2.131 338 L HA -0.222 4.114 4.340 -0.007 0.000 0.210 338 L C 2.315 178.896 176.870 -0.482 0.000 1.092 338 L CA 1.710 56.123 54.840 -0.710 0.000 0.759 338 L CB -1.105 40.449 42.059 -0.842 0.000 0.903 338 L HN 0.170 nan 8.230 nan 0.000 0.435 339 T N -0.243 114.104 114.554 -0.345 0.000 2.746 339 T HA -0.218 4.128 4.350 -0.007 0.000 0.267 339 T C 1.937 176.490 174.700 -0.245 0.000 1.039 339 T CA 1.442 63.404 62.100 -0.230 0.000 1.142 339 T CB -0.154 68.621 68.868 -0.155 0.000 0.866 339 T HN 0.228 nan 8.240 nan 0.000 0.444 340 M N 0.256 119.680 119.600 -0.294 0.000 2.080 340 M HA -0.105 4.371 4.480 -0.007 0.000 0.260 340 M C 2.399 178.479 176.300 -0.367 0.000 1.068 340 M CA 1.493 56.617 55.300 -0.292 0.000 1.109 340 M CB -0.430 32.000 32.600 -0.282 0.000 1.342 340 M HN 0.170 nan 8.290 nan 0.000 0.405 341 M N 0.070 119.319 119.600 -0.586 0.000 2.108 341 M HA -0.140 4.336 4.480 -0.007 0.000 0.261 341 M C 2.465 178.592 176.300 -0.287 0.000 1.066 341 M CA 1.989 56.942 55.300 -0.578 0.000 1.107 341 M CB -1.606 30.417 32.600 -0.962 0.000 1.356 341 M HN 0.373 nan 8.290 nan 0.000 0.406 342 A N -0.580 122.102 122.820 -0.229 0.000 2.014 342 A HA -0.121 4.195 4.320 -0.007 0.000 0.218 342 A C 2.335 179.863 177.584 -0.093 0.000 1.163 342 A CA 1.182 53.150 52.037 -0.115 0.000 0.652 342 A CB -0.549 18.394 19.000 -0.095 0.000 0.808 342 A HN 0.431 nan 8.150 nan 0.000 0.449 343 R N 0.280 120.709 120.500 -0.118 0.000 2.083 343 R HA -0.086 4.250 4.340 -0.007 0.000 0.237 343 R C 0.242 176.499 176.300 -0.072 0.000 1.137 343 R CA 1.340 57.386 56.100 -0.090 0.000 0.951 343 R CB -0.196 30.045 30.300 -0.099 0.000 0.851 343 R HN 0.494 nan 8.270 nan 0.000 0.434 344 K N 0.330 120.677 120.400 -0.088 0.000 2.126 344 K HA 0.126 4.442 4.320 -0.007 0.000 0.257 344 K C 0.625 177.201 176.600 -0.041 0.000 1.007 344 K CA 0.290 56.541 56.287 -0.060 0.000 0.928 344 K CB 0.990 33.446 32.500 -0.073 0.000 1.013 344 K HN 0.049 nan 8.250 nan 0.000 0.473 345 M N -0.660 118.932 119.600 -0.014 0.000 2.932 345 M HA -0.297 4.179 4.480 -0.007 0.000 0.188 345 M C -0.329 175.974 176.300 0.005 0.000 0.631 345 M CA 1.379 56.681 55.300 0.005 0.000 0.721 345 M CB -0.782 31.829 32.600 0.018 0.000 2.593 345 M HN 0.635 nan 8.290 nan 0.000 0.280 346 K N 3.218 123.614 120.400 -0.006 0.000 2.365 346 K HA -0.102 4.214 4.320 -0.007 0.000 0.268 346 K C -0.539 176.064 176.600 0.006 0.000 1.173 346 K CA 0.864 57.150 56.287 -0.002 0.000 1.204 346 K CB -0.063 32.429 32.500 -0.013 0.000 0.832 346 K HN 0.304 nan 8.250 nan 0.000 0.481 347 D N 3.622 124.031 120.400 0.015 0.000 2.412 347 D HA -0.075 4.561 4.640 -0.007 0.000 0.257 347 D C -0.694 175.619 176.300 0.021 0.000 1.217 347 D CA 0.478 54.490 54.000 0.020 0.000 0.897 347 D CB 0.724 41.539 40.800 0.026 0.000 1.132 347 D HN 0.397 nan 8.370 nan 0.000 0.493 348 T N 3.297 117.862 114.554 0.020 0.000 2.738 348 T HA 0.257 4.603 4.350 -0.007 0.000 0.294 348 T C -0.326 174.394 174.700 0.033 0.000 0.914 348 T CA -0.161 61.950 62.100 0.020 0.000 1.052 348 T CB -0.117 68.758 68.868 0.012 0.000 0.897 348 T HN 0.508 nan 8.240 nan 0.000 0.522 349 D N 1.603 122.027 120.400 0.039 0.000 4.280 349 D HA -0.084 4.552 4.640 -0.007 0.000 0.110 349 D C -0.075 176.255 176.300 0.049 0.000 0.445 349 D CA 0.220 54.246 54.000 0.044 0.000 0.625 349 D CB -1.047 39.774 40.800 0.035 0.000 1.582 349 D HN 0.553 nan 8.370 nan 0.000 0.159 350 S N 0.894 116.626 115.700 0.053 0.000 2.566 350 S HA 0.004 4.470 4.470 -0.007 0.000 0.280 350 S C 1.454 176.104 174.600 0.083 0.000 1.343 350 S CA -0.307 57.928 58.200 0.059 0.000 1.036 350 S CB 1.314 64.546 63.200 0.053 0.000 0.866 350 S HN 0.102 nan 8.310 nan 0.000 0.526 351 E N 1.550 121.799 120.200 0.081 0.000 2.147 351 E HA -0.220 4.126 4.350 -0.007 0.000 0.199 351 E C 1.597 178.274 176.600 0.128 0.000 1.005 351 E CA 1.488 57.955 56.400 0.113 0.000 0.810 351 E CB -0.038 29.714 29.700 0.086 0.000 0.736 351 E HN 0.675 nan 8.360 nan 0.000 0.460 352 E N 0.054 120.310 120.200 0.092 0.000 2.076 352 E HA -0.099 4.247 4.350 -0.007 0.000 0.190 352 E C 2.088 178.752 176.600 0.106 0.000 0.979 352 E CA 0.360 56.810 56.400 0.083 0.000 0.807 352 E CB -0.281 29.456 29.700 0.061 0.000 0.761 352 E HN 0.408 nan 8.360 nan 0.000 0.454 353 E N 0.848 121.111 120.200 0.105 0.000 2.085 353 E HA -0.144 4.202 4.350 -0.007 0.000 0.194 353 E C 2.258 178.972 176.600 0.190 0.000 0.994 353 E CA 0.788 57.260 56.400 0.120 0.000 0.801 353 E CB -0.130 29.624 29.700 0.091 0.000 0.743 353 E HN 0.219 nan 8.360 nan 0.000 0.453 354 I N 0.754 121.456 120.570 0.220 0.000 2.226 354 I HA -0.285 3.881 4.170 -0.007 0.000 0.245 354 I C 2.496 178.897 176.117 0.474 0.000 1.100 354 I CA 0.826 62.336 61.300 0.349 0.000 1.374 354 I CB -0.252 37.917 38.000 0.281 0.000 1.057 354 I HN 0.029 nan 8.210 nan 0.000 0.413 355 R N 1.102 121.804 120.500 0.336 0.000 2.083 355 R HA -0.231 4.105 4.340 -0.007 0.000 0.237 355 R C 2.158 178.597 176.300 0.231 0.000 1.137 355 R CA 2.060 58.287 56.100 0.212 0.000 0.951 355 R CB -0.882 29.417 30.300 -0.001 0.000 0.851 355 R HN 0.552 nan 8.270 nan 0.000 0.434 356 E N 1.027 121.340 120.200 0.188 0.000 2.118 356 E HA -0.138 4.208 4.350 -0.007 0.000 0.195 356 E C 1.835 178.564 176.600 0.215 0.000 0.992 356 E CA 1.670 58.167 56.400 0.161 0.000 0.804 356 E CB -0.270 29.499 29.700 0.114 0.000 0.741 356 E HN 0.255 nan 8.360 nan 0.000 0.458 357 A N 0.232 123.240 122.820 0.314 0.000 1.898 357 A HA -0.068 4.248 4.320 -0.007 0.000 0.216 357 A C 2.150 179.989 177.584 0.424 0.000 1.181 357 A CA 1.236 53.535 52.037 0.438 0.000 0.620 357 A CB -1.070 18.273 19.000 0.572 0.000 0.819 357 A HN 0.440 nan 8.150 nan 0.000 0.442 358 F N 0.922 120.911 119.950 0.065 0.000 2.087 358 F HA -0.260 4.263 4.527 -0.006 0.000 0.299 358 F C 2.418 178.173 175.800 -0.075 0.000 1.100 358 F CA 2.206 59.974 58.000 -0.388 0.000 1.226 358 F CB -0.212 38.668 39.000 -0.200 0.000 0.983 358 F HN 0.143 nan 8.300 nan 0.000 0.479 359 R N -0.606 119.932 120.500 0.064 0.000 2.148 359 R HA -0.111 4.225 4.340 -0.007 0.000 0.227 359 R C 2.136 178.413 176.300 -0.037 0.000 1.103 359 R CA 1.292 57.379 56.100 -0.022 0.000 0.983 359 R CB -0.636 29.694 30.300 0.049 0.000 0.874 359 R HN 0.255 nan 8.270 nan 0.000 0.451 360 V N 0.376 120.312 119.914 0.036 0.000 2.343 360 V HA -0.234 3.882 4.120 -0.007 0.000 0.247 360 V C 1.773 177.801 176.094 -0.109 0.000 1.051 360 V CA 1.782 64.065 62.300 -0.028 0.000 1.036 360 V CB -0.415 31.392 31.823 -0.026 0.000 0.654 360 V HN 0.161 nan 8.190 nan 0.000 0.451 361 F N 0.009 119.860 119.950 -0.164 0.000 2.234 361 F HA 0.047 4.570 4.527 -0.007 0.000 0.296 361 F C 1.442 177.083 175.800 -0.265 0.000 1.089 361 F CA 1.074 58.970 58.000 -0.173 0.000 1.343 361 F CB -0.136 38.756 39.000 -0.180 0.000 1.040 361 F HN 0.160 nan 8.300 nan 0.000 0.498 362 D N 0.467 120.695 120.400 -0.285 0.000 2.631 362 D HA 0.062 4.698 4.640 -0.007 0.000 0.227 362 D C 1.370 177.577 176.300 -0.155 0.000 1.146 362 D CA 0.048 53.862 54.000 -0.310 0.000 1.009 362 D CB 0.295 40.716 40.800 -0.631 0.000 1.057 362 D HN -0.155 nan 8.370 nan 0.000 0.509 363 K N 1.406 121.753 120.400 -0.088 0.000 2.059 363 K HA -0.223 4.093 4.320 -0.007 0.000 0.212 363 K C 1.159 177.728 176.600 -0.052 0.000 1.050 363 K CA 2.108 58.358 56.287 -0.061 0.000 0.927 363 K CB -0.118 32.344 32.500 -0.063 0.000 0.714 363 K HN 0.446 nan 8.250 nan 0.000 0.447 364 D N -1.474 118.898 120.400 -0.046 0.000 2.349 364 D HA 0.050 4.686 4.640 -0.007 0.000 0.224 364 D C 0.946 177.239 176.300 -0.012 0.000 1.029 364 D CA 0.782 54.767 54.000 -0.025 0.000 0.879 364 D CB -0.436 40.356 40.800 -0.015 0.000 0.906 364 D HN 0.349 nan 8.370 nan 0.000 0.528 365 G N 1.879 110.664 108.800 -0.025 0.000 2.269 365 G HA2 -0.416 3.540 3.960 -0.007 0.000 0.277 365 G HA3 -0.416 3.540 3.960 -0.007 0.000 0.277 365 G C 0.840 175.749 174.900 0.015 0.000 1.008 365 G CA 0.689 45.783 45.100 -0.010 0.000 0.774 365 G HN 0.618 nan 8.290 nan 0.000 0.511 366 N N 0.147 118.867 118.700 0.033 0.000 2.521 366 N HA 0.284 5.020 4.740 -0.007 0.000 0.188 366 N C 1.652 177.166 175.510 0.008 0.000 1.146 366 N CA 1.016 54.103 53.050 0.061 0.000 0.893 366 N CB -0.315 38.248 38.487 0.127 0.000 0.975 366 N HN 1.604 nan 8.380 nan 0.000 0.451 367 G N -1.336 107.459 108.800 -0.008 0.000 2.175 367 G HA2 -0.236 3.720 3.960 -0.007 0.000 0.244 367 G HA3 -0.236 3.720 3.960 -0.007 0.000 0.244 367 G C -0.705 174.028 174.900 -0.279 0.000 0.982 367 G CA 0.246 45.273 45.100 -0.121 0.000 0.641 367 G HN 0.403 nan 8.290 nan 0.000 0.527 368 Y N -0.522 119.912 120.300 0.223 0.000 2.492 368 Y HA 0.658 5.204 4.550 -0.007 0.000 0.346 368 Y C 0.407 176.356 175.900 0.081 0.000 0.997 368 Y CA -1.345 56.878 58.100 0.205 0.000 1.025 368 Y CB 1.370 39.909 38.460 0.132 0.000 1.263 368 Y HN 0.101 nan 8.280 nan 0.000 0.454 369 I N 3.068 123.799 120.570 0.269 0.000 2.312 369 I HA 0.305 4.471 4.170 -0.007 0.000 0.291 369 I C 0.259 176.505 176.117 0.216 0.000 1.031 369 I CA -0.376 61.029 61.300 0.176 0.000 1.293 369 I CB 0.798 38.922 38.000 0.207 0.000 1.403 369 I HN 0.640 nan 8.210 nan 0.000 0.484 370 S N 4.738 120.530 115.700 0.154 0.000 2.652 370 S HA 0.511 4.977 4.470 -0.007 0.000 0.270 370 S C 1.249 175.921 174.600 0.120 0.000 1.243 370 S CA -0.230 58.041 58.200 0.118 0.000 0.999 370 S CB 1.798 65.041 63.200 0.071 0.000 0.973 370 S HN 0.699 nan 8.310 nan 0.000 0.544 371 A N 1.532 124.409 122.820 0.096 0.000 1.940 371 A HA 0.074 4.390 4.320 -0.007 0.000 0.219 371 A C 2.345 179.968 177.584 0.065 0.000 1.176 371 A CA 1.975 54.061 52.037 0.082 0.000 0.631 371 A CB -1.667 17.369 19.000 0.060 0.000 0.814 371 A HN 1.351 nan 8.150 nan 0.000 0.446 372 A N -0.383 122.467 122.820 0.049 0.000 1.898 372 A HA -0.122 4.194 4.320 -0.007 0.000 0.216 372 A C 1.914 179.524 177.584 0.043 0.000 1.181 372 A CA 1.574 53.631 52.037 0.033 0.000 0.620 372 A CB -0.442 18.559 19.000 0.003 0.000 0.819 372 A HN 0.630 nan 8.150 nan 0.000 0.442 373 E N -0.725 119.503 120.200 0.046 0.000 2.107 373 E HA -0.132 4.214 4.350 -0.007 0.000 0.191 373 E C 1.909 178.582 176.600 0.121 0.000 0.982 373 E CA 0.999 57.434 56.400 0.059 0.000 0.809 373 E CB -0.210 29.516 29.700 0.042 0.000 0.756 373 E HN 0.485 nan 8.360 nan 0.000 0.459 374 L N 1.405 122.715 121.223 0.145 0.000 2.017 374 L HA -0.171 4.165 4.340 -0.007 0.000 0.208 374 L C 2.159 179.064 176.870 0.059 0.000 1.073 374 L CA 1.709 56.638 54.840 0.147 0.000 0.745 374 L CB -0.207 41.919 42.059 0.112 0.000 0.894 374 L HN -0.061 nan 8.230 nan 0.000 0.432 375 R N -1.517 119.015 120.500 0.053 0.000 2.094 375 R HA -0.271 4.065 4.340 -0.007 0.000 0.239 375 R C 2.331 178.656 176.300 0.042 0.000 1.137 375 R CA 1.853 57.973 56.100 0.033 0.000 0.943 375 R CB -0.769 29.557 30.300 0.043 0.000 0.850 375 R HN 0.501 nan 8.270 nan 0.000 0.433 376 H N 0.247 119.293 119.070 -0.040 0.000 2.289 376 H HA -0.138 4.414 4.556 -0.007 0.000 0.294 376 H C 1.967 177.241 175.328 -0.091 0.000 1.095 376 H CA 2.158 58.172 56.048 -0.056 0.000 1.256 376 H CB -0.274 29.457 29.762 -0.051 0.000 1.359 376 H HN -0.055 nan 8.280 nan 0.000 0.487 377 V N 0.189 120.063 119.914 -0.068 0.000 2.261 377 V HA -0.332 3.784 4.120 -0.007 0.000 0.246 377 V C 2.543 178.526 176.094 -0.186 0.000 1.047 377 V CA 1.919 64.087 62.300 -0.219 0.000 1.015 377 V CB -0.550 31.021 31.823 -0.420 0.000 0.642 377 V HN 0.409 nan 8.190 nan 0.000 0.446 378 M N 0.126 119.654 119.600 -0.121 0.000 2.115 378 M HA -0.204 4.272 4.480 -0.007 0.000 0.258 378 M C 2.348 178.591 176.300 -0.097 0.000 1.071 378 M CA 2.501 57.746 55.300 -0.092 0.000 1.100 378 M CB -2.136 30.423 32.600 -0.069 0.000 1.292 378 M HN 0.414 nan 8.290 nan 0.000 0.415 379 T N 1.366 115.861 114.554 -0.098 0.000 2.685 379 T HA -0.158 4.188 4.350 -0.007 0.000 0.268 379 T C 1.641 176.260 174.700 -0.136 0.000 1.034 379 T CA 1.671 63.708 62.100 -0.104 0.000 1.149 379 T CB -0.408 68.401 68.868 -0.098 0.000 0.860 379 T HN 0.313 nan 8.240 nan 0.000 0.449 380 N N 0.744 119.328 118.700 -0.193 0.000 2.331 380 N HA 0.042 4.778 4.740 -0.007 0.000 0.180 380 N C 1.418 176.848 175.510 -0.134 0.000 1.019 380 N CA 0.399 53.334 53.050 -0.193 0.000 0.881 380 N CB -0.330 38.002 38.487 -0.257 0.000 0.972 380 N HN 0.201 nan 8.380 nan 0.000 0.435 381 L N 0.132 121.282 121.223 -0.121 0.000 2.492 381 L HA 0.208 4.544 4.340 -0.007 0.000 0.223 381 L C 1.179 178.012 176.870 -0.062 0.000 1.132 381 L CA 0.610 55.399 54.840 -0.086 0.000 0.850 381 L CB -0.812 41.199 42.059 -0.081 0.000 0.966 381 L HN 0.333 nan 8.230 nan 0.000 0.454 382 G N -0.166 108.594 108.800 -0.066 0.000 2.143 382 G HA2 -0.327 3.629 3.960 -0.007 0.000 0.248 382 G HA3 -0.327 3.629 3.960 -0.007 0.000 0.248 382 G C 0.459 175.334 174.900 -0.041 0.000 0.991 382 G CA 0.342 45.413 45.100 -0.049 0.000 0.689 382 G HN 0.417 nan 8.290 nan 0.000 0.522 383 E N 1.143 121.315 120.200 -0.046 0.000 1.996 383 E HA 0.307 4.653 4.350 -0.007 0.000 0.280 383 E C 0.255 176.832 176.600 -0.039 0.000 1.092 383 E CA -0.745 55.632 56.400 -0.037 0.000 0.862 383 E CB 0.232 29.910 29.700 -0.037 0.000 1.066 383 E HN 0.069 nan 8.360 nan 0.000 0.396 384 K N 4.580 124.961 120.400 -0.032 0.000 2.419 384 K HA 0.147 4.463 4.320 -0.007 0.000 0.282 384 K C -0.259 176.323 176.600 -0.029 0.000 1.056 384 K CA 0.365 56.635 56.287 -0.029 0.000 1.035 384 K CB 0.072 32.559 32.500 -0.023 0.000 0.921 384 K HN 0.545 nan 8.250 nan 0.000 0.472 385 L N 1.863 123.068 121.223 -0.031 0.000 2.445 385 L HA 0.278 4.614 4.340 -0.007 0.000 0.262 385 L C 0.532 177.389 176.870 -0.023 0.000 0.974 385 L CA -0.982 53.840 54.840 -0.030 0.000 0.822 385 L CB 2.385 44.418 42.059 -0.044 0.000 1.339 385 L HN 0.633 nan 8.230 nan 0.000 0.409 386 T N -3.378 111.165 114.554 -0.017 0.000 2.813 386 T HA 0.076 4.422 4.350 -0.007 0.000 0.297 386 T C 0.784 175.478 174.700 -0.009 0.000 1.036 386 T CA -0.617 61.476 62.100 -0.011 0.000 1.044 386 T CB 1.032 69.895 68.868 -0.007 0.000 0.993 386 T HN 0.539 nan 8.240 nan 0.000 0.535 387 D N 0.437 120.835 120.400 -0.003 0.000 2.149 387 D HA -0.170 4.466 4.640 -0.007 0.000 0.194 387 D C 1.829 178.131 176.300 0.004 0.000 1.001 387 D CA 1.819 55.820 54.000 0.002 0.000 0.849 387 D CB -0.114 40.689 40.800 0.005 0.000 0.939 387 D HN 0.822 nan 8.370 nan 0.000 0.449 388 E N 1.258 121.460 120.200 0.003 0.000 2.072 388 E HA -0.164 4.182 4.350 -0.007 0.000 0.191 388 E C 1.823 178.426 176.600 0.005 0.000 0.985 388 E CA 1.147 57.551 56.400 0.007 0.000 0.801 388 E CB -0.064 29.640 29.700 0.006 0.000 0.750 388 E HN 0.290 nan 8.360 nan 0.000 0.452 389 E N -0.556 119.641 120.200 -0.004 0.000 2.077 389 E HA -0.146 4.200 4.350 -0.007 0.000 0.193 389 E C 2.103 178.689 176.600 -0.023 0.000 0.989 389 E CA 1.355 57.747 56.400 -0.013 0.000 0.800 389 E CB 0.020 29.707 29.700 -0.022 0.000 0.746 389 E HN 0.133 nan 8.360 nan 0.000 0.452 390 V N 2.041 121.941 119.914 -0.024 0.000 2.343 390 V HA -0.254 3.862 4.120 -0.007 0.000 0.247 390 V C 1.563 177.662 176.094 0.009 0.000 1.051 390 V CA 1.982 64.264 62.300 -0.029 0.000 1.036 390 V CB -0.484 31.328 31.823 -0.019 0.000 0.654 390 V HN 0.234 nan 8.190 nan 0.000 0.451 391 D N -0.095 120.320 120.400 0.026 0.000 2.144 391 D HA -0.169 4.466 4.640 -0.007 0.000 0.199 391 D C 2.149 178.486 176.300 0.062 0.000 0.984 391 D CA 1.158 55.186 54.000 0.047 0.000 0.834 391 D CB -0.236 40.586 40.800 0.037 0.000 0.955 391 D HN 0.557 nan 8.370 nan 0.000 0.465 392 E N 0.047 120.276 120.200 0.048 0.000 2.077 392 E HA -0.112 4.234 4.350 -0.007 0.000 0.193 392 E C 2.213 178.879 176.600 0.109 0.000 0.989 392 E CA 0.681 57.119 56.400 0.063 0.000 0.800 392 E CB -0.098 29.627 29.700 0.042 0.000 0.746 392 E HN 0.309 nan 8.360 nan 0.000 0.452 393 M N 0.083 119.735 119.600 0.087 0.000 2.117 393 M HA -0.178 4.298 4.480 -0.007 0.000 0.262 393 M C 2.173 178.744 176.300 0.450 0.000 1.065 393 M CA 1.029 56.430 55.300 0.169 0.000 1.114 393 M CB -0.183 32.275 32.600 -0.238 0.000 1.361 393 M HN 0.114 nan 8.290 nan 0.000 0.408 394 I N 0.091 120.838 120.570 0.294 0.000 2.252 394 I HA -0.221 3.945 4.170 -0.007 0.000 0.245 394 I C 2.485 178.741 176.117 0.231 0.000 1.102 394 I CA 1.565 63.057 61.300 0.321 0.000 1.385 394 I CB -0.815 37.305 38.000 0.199 0.000 1.064 394 I HN 0.210 nan 8.210 nan 0.000 0.414 395 R N 0.131 120.730 120.500 0.165 0.000 2.075 395 R HA -0.216 4.120 4.340 -0.007 0.000 0.232 395 R C 2.240 178.605 176.300 0.107 0.000 1.126 395 R CA 1.475 57.641 56.100 0.111 0.000 0.963 395 R CB -0.135 30.214 30.300 0.081 0.000 0.858 395 R HN 0.286 nan 8.270 nan 0.000 0.435 396 E N 0.277 120.563 120.200 0.143 0.000 2.085 396 E HA -0.181 4.165 4.350 -0.007 0.000 0.194 396 E C 1.422 178.061 176.600 0.065 0.000 0.994 396 E CA 1.961 58.434 56.400 0.122 0.000 0.801 396 E CB -0.147 29.662 29.700 0.181 0.000 0.743 396 E HN 0.398 nan 8.360 nan 0.000 0.453 397 A N -0.013 122.855 122.820 0.081 0.000 2.132 397 A HA 0.037 4.353 4.320 -0.007 0.000 0.213 397 A C 0.798 178.345 177.584 -0.062 0.000 1.154 397 A CA 0.632 52.593 52.037 -0.125 0.000 0.753 397 A CB -0.159 18.604 19.000 -0.395 0.000 0.826 397 A HN 0.257 nan 8.150 nan 0.000 0.469 398 D N 0.132 120.548 120.400 0.026 0.000 2.453 398 D HA 0.354 4.990 4.640 -0.007 0.000 0.223 398 D C 0.856 177.165 176.300 0.015 0.000 1.183 398 D CA -0.185 53.837 54.000 0.036 0.000 0.933 398 D CB -0.087 40.754 40.800 0.069 0.000 1.038 398 D HN 0.321 nan 8.370 nan 0.000 0.513 399 I N 1.888 122.456 120.570 -0.003 0.000 2.202 399 I HA -0.186 3.980 4.170 -0.007 0.000 0.242 399 I C 1.748 177.868 176.117 0.006 0.000 1.091 399 I CA 0.959 62.255 61.300 -0.007 0.000 1.368 399 I CB -0.074 37.912 38.000 -0.023 0.000 1.058 399 I HN 0.381 nan 8.210 nan 0.000 0.410 400 D N 0.758 121.168 120.400 0.016 0.000 2.347 400 D HA -0.007 4.629 4.640 -0.007 0.000 0.215 400 D C 1.588 177.896 176.300 0.013 0.000 0.976 400 D CA 0.834 54.845 54.000 0.017 0.000 0.884 400 D CB -0.411 40.406 40.800 0.029 0.000 0.915 400 D HN 0.357 nan 8.370 nan 0.000 0.526 401 G N 1.434 110.243 108.800 0.016 0.000 2.160 401 G HA2 -0.273 3.683 3.960 -0.007 0.000 0.244 401 G HA3 -0.273 3.683 3.960 -0.007 0.000 0.244 401 G C 0.399 175.302 174.900 0.005 0.000 1.022 401 G CA 0.473 45.581 45.100 0.013 0.000 0.741 401 G HN 0.567 nan 8.290 nan 0.000 0.508 402 D N -0.702 119.696 120.400 -0.003 0.000 2.349 402 D HA 0.367 5.003 4.640 -0.007 0.000 0.214 402 D C 1.763 178.044 176.300 -0.032 0.000 1.063 402 D CA 0.455 54.436 54.000 -0.032 0.000 0.847 402 D CB -0.475 40.284 40.800 -0.068 0.000 0.933 402 D HN 1.525 nan 8.370 nan 0.000 0.513 403 G N 0.513 109.316 108.800 0.004 0.000 2.162 403 G HA2 -0.276 3.680 3.960 -0.007 0.000 0.260 403 G HA3 -0.276 3.680 3.960 -0.007 0.000 0.260 403 G C -0.011 174.916 174.900 0.044 0.000 0.976 403 G CA 0.588 45.702 45.100 0.024 0.000 0.655 403 G HN 0.718 nan 8.290 nan 0.000 0.533 404 Q N -1.552 118.276 119.800 0.046 0.000 2.553 404 Q HA 0.748 5.084 4.340 -0.007 0.000 0.293 404 Q C -1.238 174.873 176.000 0.186 0.000 1.038 404 Q CA -1.211 54.658 55.803 0.111 0.000 0.777 404 Q CB 2.396 31.167 28.738 0.055 0.000 1.487 404 Q HN 0.386 nan 8.270 nan 0.000 0.426 405 V N 3.033 123.114 119.914 0.279 0.000 2.313 405 V HA 0.243 4.359 4.120 -0.007 0.000 0.278 405 V C -0.430 175.904 176.094 0.400 0.000 1.017 405 V CA -0.688 61.778 62.300 0.277 0.000 0.823 405 V CB 0.521 32.500 31.823 0.260 0.000 1.010 405 V HN 0.845 nan 8.190 nan 0.000 0.443 406 N N 3.530 122.434 118.700 0.339 0.000 2.418 406 N HA 0.110 4.846 4.740 -0.007 0.000 0.283 406 N C 0.912 176.448 175.510 0.043 0.000 1.267 406 N CA -0.462 52.750 53.050 0.271 0.000 0.975 406 N CB 0.438 39.056 38.487 0.217 0.000 1.167 406 N HN 0.422 nan 8.380 nan 0.000 0.581 407 Y N -0.029 120.009 120.300 -0.436 0.000 2.163 407 Y HA -0.099 4.446 4.550 -0.007 0.000 0.288 407 Y C 2.017 177.737 175.900 -0.301 0.000 1.136 407 Y CA 2.110 59.708 58.100 -0.838 0.000 1.147 407 Y CB -0.184 37.665 38.460 -1.018 0.000 0.987 407 Y HN 0.659 nan 8.280 nan 0.000 0.509 408 E N 0.290 120.294 120.200 -0.326 0.000 2.150 408 E HA -0.217 4.129 4.350 -0.007 0.000 0.193 408 E C 1.755 178.197 176.600 -0.263 0.000 0.985 408 E CA 1.609 57.824 56.400 -0.309 0.000 0.814 408 E CB -0.652 28.971 29.700 -0.129 0.000 0.752 408 E HN 0.672 nan 8.360 nan 0.000 0.466 409 E N 0.139 120.235 120.200 -0.173 0.000 2.072 409 E HA -0.115 4.231 4.350 -0.007 0.000 0.191 409 E C 1.801 178.240 176.600 -0.269 0.000 0.985 409 E CA 0.876 57.176 56.400 -0.167 0.000 0.801 409 E CB -0.308 29.350 29.700 -0.069 0.000 0.750 409 E HN 0.200 nan 8.360 nan 0.000 0.452 410 F N 1.272 120.982 119.950 -0.401 0.000 2.069 410 F HA -0.247 4.275 4.527 -0.007 0.000 0.298 410 F C 2.152 177.668 175.800 -0.472 0.000 1.113 410 F CA 1.186 58.906 58.000 -0.467 0.000 1.214 410 F CB -0.452 38.431 39.000 -0.195 0.000 0.978 410 F HN -0.208 nan 8.300 nan 0.000 0.474 411 V N 0.730 120.334 119.914 -0.518 0.000 2.453 411 V HA -0.345 3.771 4.120 -0.007 0.000 0.252 411 V C 2.373 178.226 176.094 -0.402 0.000 1.068 411 V CA 2.158 64.162 62.300 -0.494 0.000 1.070 411 V CB -0.766 30.754 31.823 -0.505 0.000 0.664 411 V HN 0.459 nan 8.190 nan 0.000 0.461 412 Q N -1.537 118.039 119.800 -0.374 0.000 2.172 412 Q HA -0.051 4.285 4.340 -0.007 0.000 0.200 412 Q C 2.233 178.044 176.000 -0.315 0.000 0.964 412 Q CA 0.982 56.614 55.803 -0.285 0.000 0.855 412 Q CB -0.174 28.424 28.738 -0.234 0.000 0.918 412 Q HN 0.500 nan 8.270 nan 0.000 0.444 413 M N -0.380 118.938 119.600 -0.471 0.000 2.254 413 M HA -0.010 4.466 4.480 -0.007 0.000 0.265 413 M C 1.783 177.856 176.300 -0.378 0.000 1.066 413 M CA 0.999 56.006 55.300 -0.488 0.000 1.123 413 M CB -0.488 31.567 32.600 -0.908 0.000 1.388 413 M HN 0.164 nan 8.290 nan 0.000 0.425 414 M N -0.599 118.710 119.600 -0.484 0.000 2.492 414 M HA 0.046 4.522 4.480 -0.007 0.000 0.262 414 M C 0.309 176.502 176.300 -0.178 0.000 1.090 414 M CA 0.616 55.707 55.300 -0.348 0.000 1.110 414 M CB -1.084 31.253 32.600 -0.439 0.000 1.407 414 M HN 0.018 nan 8.290 nan 0.000 0.470 415 T N 1.100 115.546 114.554 -0.179 0.000 2.837 415 T HA 0.609 4.955 4.350 -0.007 0.000 0.285 415 T C 0.381 175.032 174.700 -0.082 0.000 0.984 415 T CA -0.582 61.451 62.100 -0.112 0.000 1.049 415 T CB 1.869 70.664 68.868 -0.122 0.000 0.947 415 T HN 0.290 nan 8.240 nan 0.000 0.472 416 A N 0.000 122.791 122.820 -0.048 0.000 2.254 416 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 416 A CA 0.000 52.016 52.037 -0.034 0.000 0.836 416 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 416 A HN 0.000 nan 8.150 nan 0.000 0.486