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 2h1p_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLS LPVSLGDPAS IScRSSQSLV HSNGNTYLHW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDKFSGS GSGTDFTLKI SRVEAEDQGV YFcSQSTHVP DATA SEQUENCE WTFGGGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD EDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.327 176.300 0.045 0.000 2.045 1 D CA 0.000 54.045 54.000 0.075 0.000 0.868 1 D CB 0.000 40.820 40.800 0.033 0.000 0.688 2 V N 1.594 121.538 119.914 0.049 0.000 2.885 2 V HA 0.104 4.245 4.120 0.035 0.000 0.254 2 V C -0.411 175.711 176.094 0.046 0.000 1.772 2 V CA -1.098 61.224 62.300 0.037 0.000 0.915 2 V CB 1.593 33.463 31.823 0.079 0.000 1.342 2 V HN 0.397 nan 8.190 nan 0.000 0.459 3 V N 5.039 124.976 119.914 0.038 0.000 2.389 3 V HA 0.363 4.504 4.120 0.035 0.000 0.264 3 V C 0.263 176.383 176.094 0.044 0.000 1.049 3 V CA -0.260 62.066 62.300 0.043 0.000 0.932 3 V CB 1.151 32.997 31.823 0.038 0.000 1.011 3 V HN 0.743 nan 8.190 nan 0.000 0.475 4 M N 4.254 123.881 119.600 0.044 0.000 2.108 4 M HA 0.280 4.781 4.480 0.035 0.000 0.347 4 M C 0.227 176.559 176.300 0.053 0.000 1.326 4 M CA 0.140 55.457 55.300 0.028 0.000 1.126 4 M CB 0.333 32.935 32.600 0.005 0.000 1.606 4 M HN 0.510 nan 8.290 nan 0.000 0.462 5 T N 4.469 119.058 114.554 0.059 0.000 2.753 5 T HA 0.430 4.801 4.350 0.035 0.000 0.297 5 T C 0.301 175.052 174.700 0.086 0.000 0.981 5 T CA -0.529 61.612 62.100 0.070 0.000 0.956 5 T CB 0.931 69.837 68.868 0.064 0.000 0.936 5 T HN 0.503 nan 8.240 nan 0.000 0.463 6 Q N 1.620 121.477 119.800 0.095 0.000 2.205 6 Q HA 0.671 5.032 4.340 0.035 0.000 0.249 6 Q C -0.390 175.671 176.000 0.102 0.000 0.948 6 Q CA -0.699 55.178 55.803 0.123 0.000 0.895 6 Q CB 1.550 30.374 28.738 0.144 0.000 1.249 6 Q HN 0.503 nan 8.270 nan 0.000 0.458 7 T N 2.268 116.890 114.554 0.114 0.000 2.993 7 T HA 0.421 4.792 4.350 0.035 0.000 0.312 7 T C -2.593 172.151 174.700 0.073 0.000 1.115 7 T CA -1.043 61.105 62.100 0.080 0.000 1.027 7 T CB 1.805 70.716 68.868 0.072 0.000 1.116 7 T HN 0.426 nan 8.240 nan 0.000 0.464 8 P HA 0.342 nan 4.420 nan 0.000 0.282 8 P C 0.446 177.767 177.300 0.036 0.000 1.287 8 P CA -0.566 62.556 63.100 0.037 0.000 0.792 8 P CB 0.881 32.596 31.700 0.025 0.000 1.163 9 L N -1.220 120.015 121.223 0.019 0.000 2.313 9 L HA 0.112 4.473 4.340 0.035 0.000 0.214 9 L C 1.285 178.157 176.870 0.003 0.000 1.119 9 L CA 1.495 56.340 54.840 0.009 0.000 0.809 9 L CB -1.150 40.902 42.059 -0.012 0.000 0.933 9 L HN 0.395 nan 8.230 nan 0.000 0.449 10 S N -0.829 114.874 115.700 0.005 0.000 2.541 10 S HA 0.648 5.139 4.470 0.035 0.000 0.280 10 S C -1.358 173.264 174.600 0.037 0.000 1.112 10 S CA -0.467 57.743 58.200 0.017 0.000 0.925 10 S CB 1.651 64.843 63.200 -0.013 0.000 1.067 10 S HN -0.020 nan 8.310 nan 0.000 0.479 11 L N 6.034 127.294 121.223 0.061 0.000 2.491 11 L HA 0.640 5.001 4.340 0.035 0.000 0.267 11 L C -2.680 174.247 176.870 0.095 0.000 0.971 11 L CA -1.439 53.439 54.840 0.064 0.000 0.857 11 L CB 2.455 44.537 42.059 0.038 0.000 1.226 11 L HN 0.407 nan 8.230 nan 0.000 0.408 12 P HA 0.516 nan 4.420 nan 0.000 0.296 12 P C -1.403 175.956 177.300 0.098 0.000 1.306 12 P CA -0.341 62.853 63.100 0.155 0.000 0.818 12 P CB 1.891 33.729 31.700 0.231 0.000 0.969 13 V N -0.182 119.778 119.914 0.077 0.000 3.147 13 V HA 0.676 4.818 4.120 0.035 0.000 0.306 13 V C -0.619 175.489 176.094 0.023 0.000 1.209 13 V CA -0.964 61.361 62.300 0.042 0.000 1.023 13 V CB 1.845 33.689 31.823 0.035 0.000 1.059 13 V HN 0.437 nan 8.190 nan 0.000 0.435 14 S N 3.075 118.780 115.700 0.008 0.000 2.451 14 S HA 0.714 5.205 4.470 0.035 0.000 0.301 14 S C -0.154 174.443 174.600 -0.004 0.000 1.116 14 S CA -0.754 57.444 58.200 -0.004 0.000 1.093 14 S CB 1.273 64.466 63.200 -0.011 0.000 1.017 14 S HN 0.779 nan 8.310 nan 0.000 0.482 15 L N 2.321 123.542 121.223 -0.004 0.000 2.529 15 L HA 0.205 4.566 4.340 0.035 0.000 0.287 15 L C 1.642 178.503 176.870 -0.015 0.000 1.241 15 L CA 0.868 55.704 54.840 -0.007 0.000 0.857 15 L CB -0.656 41.401 42.059 -0.005 0.000 1.113 15 L HN 1.117 nan 8.230 nan 0.000 0.504 16 G N 1.225 110.011 108.800 -0.023 0.000 2.420 16 G HA2 -0.241 3.740 3.960 0.035 0.000 0.221 16 G HA3 -0.241 3.740 3.960 0.035 0.000 0.221 16 G C 0.287 175.167 174.900 -0.033 0.000 1.117 16 G CA 0.079 45.161 45.100 -0.030 0.000 0.657 16 G HN 0.624 nan 8.290 nan 0.000 0.512 17 D N 2.973 123.358 120.400 -0.026 0.000 2.278 17 D HA 0.500 5.161 4.640 0.035 0.000 0.240 17 D C -1.946 174.330 176.300 -0.040 0.000 1.347 17 D CA 0.493 54.477 54.000 -0.027 0.000 0.945 17 D CB 0.558 41.349 40.800 -0.016 0.000 1.175 17 D HN 0.456 nan 8.370 nan 0.000 0.519 18 P HA 0.576 nan 4.420 nan 0.000 0.328 18 P C -2.068 175.200 177.300 -0.052 0.000 1.359 18 P CA -0.646 62.420 63.100 -0.058 0.000 1.283 18 P CB 2.591 34.255 31.700 -0.059 0.000 2.072 19 A N 0.541 123.319 122.820 -0.070 0.000 2.532 19 A HA 0.860 5.201 4.320 0.035 0.000 0.290 19 A C -1.075 176.452 177.584 -0.095 0.000 1.143 19 A CA -0.663 51.330 52.037 -0.072 0.000 0.728 19 A CB 1.188 20.141 19.000 -0.078 0.000 1.317 19 A HN 0.323 nan 8.150 nan 0.000 0.414 20 S N 0.290 115.938 115.700 -0.086 0.000 2.677 20 S HA 0.540 5.031 4.470 0.035 0.000 0.283 20 S C -0.932 173.622 174.600 -0.076 0.000 1.159 20 S CA -0.226 57.917 58.200 -0.096 0.000 1.001 20 S CB 0.804 63.968 63.200 -0.060 0.000 1.032 20 S HN 0.519 nan 8.310 nan 0.000 0.487 21 I N 2.555 123.057 120.570 -0.114 0.000 2.359 21 I HA 0.371 4.562 4.170 0.035 0.000 0.294 21 I C 0.319 176.493 176.117 0.095 0.000 0.987 21 I CA -0.291 61.000 61.300 -0.016 0.000 1.225 21 I CB 1.689 39.667 38.000 -0.037 0.000 1.366 21 I HN 0.463 nan 8.210 nan 0.000 0.466 22 S N 4.331 120.126 115.700 0.160 0.000 2.672 22 S HA 0.552 5.043 4.470 0.035 0.000 0.276 22 S C -0.666 174.134 174.600 0.333 0.000 1.207 22 S CA -0.617 57.718 58.200 0.226 0.000 1.002 22 S CB 1.937 65.225 63.200 0.146 0.000 0.998 22 S HN 0.773 nan 8.310 nan 0.000 0.542 23 c N 1.671 120.483 118.600 0.353 0.000 2.931 23 c HA 0.769 5.360 4.570 0.035 0.000 0.370 23 c C -1.410 172.838 174.090 0.263 0.000 1.071 23 c CA -0.541 55.942 56.329 0.257 0.000 1.266 23 c CB 1.064 43.660 42.510 0.145 0.000 1.691 23 c HN 0.993 nan 8.230 nan 0.000 0.511 24 R N 3.049 123.652 120.500 0.171 0.000 2.539 24 R HA 0.543 4.904 4.340 0.035 0.000 0.295 24 R C 0.061 176.435 176.300 0.123 0.000 1.138 24 R CA 0.165 56.375 56.100 0.184 0.000 0.936 24 R CB 1.795 32.173 30.300 0.131 0.000 1.182 24 R HN 1.021 nan 8.270 nan 0.000 0.459 25 S N 1.257 117.041 115.700 0.139 0.000 2.608 25 S HA 0.155 4.646 4.470 0.035 0.000 0.261 25 S C 1.118 175.770 174.600 0.086 0.000 1.314 25 S CA 0.081 58.331 58.200 0.084 0.000 0.992 25 S CB 1.441 64.692 63.200 0.084 0.000 0.935 25 S HN 0.660 nan 8.310 nan 0.000 0.564 26 S N 1.245 116.983 115.700 0.064 0.000 2.303 26 S HA 0.041 4.532 4.470 0.035 0.000 0.207 26 S C 0.788 175.419 174.600 0.051 0.000 1.025 26 S CA -0.035 58.194 58.200 0.048 0.000 0.953 26 S CB -1.060 62.156 63.200 0.028 0.000 0.932 26 S HN 0.835 nan 8.310 nan 0.000 0.472 27 Q N 1.375 121.197 119.800 0.036 0.000 2.535 27 Q HA 0.351 4.713 4.340 0.035 0.000 0.228 27 Q C 0.242 176.318 176.000 0.126 0.000 1.062 27 Q CA -0.188 55.640 55.803 0.042 0.000 0.967 27 Q CB 0.325 29.027 28.738 -0.059 0.000 1.273 27 Q HN 0.542 nan 8.270 nan 0.000 0.554 28 S N -0.225 115.562 115.700 0.145 0.000 2.600 28 S HA 0.130 4.621 4.470 0.035 0.000 0.265 28 S C 0.576 175.307 174.600 0.218 0.000 1.325 28 S CA -0.424 57.874 58.200 0.164 0.000 1.002 28 S CB 0.268 63.539 63.200 0.119 0.000 0.921 28 S HN 0.540 nan 8.310 nan 0.000 0.554 29 L N 2.652 123.981 121.223 0.177 0.000 2.728 29 L HA 0.282 4.644 4.340 0.035 0.000 0.238 29 L C -0.405 176.498 176.870 0.054 0.000 1.143 29 L CA -0.271 54.624 54.840 0.091 0.000 0.937 29 L CB 0.397 42.483 42.059 0.044 0.000 1.225 29 L HN 0.381 nan 8.230 nan 0.000 0.507 30 V N -0.013 119.947 119.914 0.076 0.000 2.470 30 V HA 0.001 4.142 4.120 0.035 0.000 0.276 30 V C 0.213 176.346 176.094 0.066 0.000 1.040 30 V CA -0.349 61.988 62.300 0.062 0.000 1.008 30 V CB 0.228 32.081 31.823 0.051 0.000 0.990 30 V HN 0.242 nan 8.190 nan 0.000 0.477 31 H N 3.508 122.586 119.070 0.014 0.000 2.562 31 H HA 0.242 4.819 4.556 0.035 0.000 0.352 31 H C 1.182 176.542 175.328 0.054 0.000 1.125 31 H CA 0.114 56.188 56.048 0.044 0.000 1.379 31 H CB 1.130 31.008 29.762 0.193 0.000 1.464 31 H HN 0.786 nan 8.280 nan 0.000 0.563 32 S N 3.182 118.709 115.700 -0.288 0.000 3.800 32 S HA -0.083 4.409 4.470 0.035 0.000 0.174 32 S C 0.147 174.916 174.600 0.283 0.000 1.061 32 S CA 0.598 58.775 58.200 -0.037 0.000 0.993 32 S CB -1.435 61.672 63.200 -0.155 0.000 1.535 32 S HN 0.917 nan 8.310 nan 0.000 0.457 33 N N -1.055 117.831 118.700 0.310 0.000 2.183 33 N HA 0.088 4.849 4.740 0.035 0.000 0.214 33 N C 0.972 176.563 175.510 0.134 0.000 1.441 33 N CA -0.164 53.024 53.050 0.230 0.000 1.255 33 N CB -0.697 37.950 38.487 0.266 0.000 1.072 33 N HN 0.631 nan 8.380 nan 0.000 0.650 34 G N 0.860 109.727 108.800 0.112 0.000 2.302 34 G HA2 -0.369 3.612 3.960 0.035 0.000 0.263 34 G HA3 -0.369 3.612 3.960 0.035 0.000 0.263 34 G C -0.257 174.630 174.900 -0.022 0.000 0.995 34 G CA 0.727 45.852 45.100 0.041 0.000 0.622 34 G HN 0.578 nan 8.290 nan 0.000 0.538 35 N N 0.745 119.411 118.700 -0.056 0.000 2.530 35 N HA 0.483 5.244 4.740 0.035 0.000 0.273 35 N C -0.343 174.930 175.510 -0.395 0.000 1.173 35 N CA 0.567 53.408 53.050 -0.349 0.000 0.967 35 N CB 0.800 38.914 38.487 -0.622 0.000 1.109 35 N HN 0.088 nan 8.380 nan 0.000 0.453 36 T N 2.570 116.862 114.554 -0.437 0.000 2.929 36 T HA 0.158 4.529 4.350 0.035 0.000 0.331 36 T C -0.512 173.941 174.700 -0.412 0.000 1.120 36 T CA -0.325 61.619 62.100 -0.260 0.000 0.973 36 T CB -0.246 68.594 68.868 -0.047 0.000 1.036 36 T HN 0.357 nan 8.240 nan 0.000 0.502 37 Y N 3.277 123.436 120.300 -0.235 0.000 2.971 37 Y HA 0.256 4.827 4.550 0.035 0.000 0.384 37 Y C 0.501 175.919 175.900 -0.803 0.000 1.166 37 Y CA -0.760 57.073 58.100 -0.444 0.000 1.973 37 Y CB -0.082 38.131 38.460 -0.412 0.000 2.082 37 Y HN 0.343 nan 8.280 nan 0.000 0.420 38 L N 3.391 124.208 121.223 -0.677 0.000 2.272 38 L HA 0.431 4.792 4.340 0.035 0.000 0.289 38 L C -0.762 175.645 176.870 -0.772 0.000 1.032 38 L CA -0.143 54.212 54.840 -0.808 0.000 0.810 38 L CB 0.260 41.783 42.059 -0.894 0.000 1.205 38 L HN 0.389 nan 8.230 nan 0.000 0.422 39 H N 3.269 122.079 119.070 -0.433 0.000 2.812 39 H HA 0.451 5.028 4.556 0.034 0.000 0.355 39 H C -1.496 173.490 175.328 -0.570 0.000 1.207 39 H CA -0.543 55.287 56.048 -0.364 0.000 1.217 39 H CB 1.317 30.867 29.762 -0.353 0.000 1.874 39 H HN 0.587 nan 8.280 nan 0.000 0.581 40 W N 0.454 121.689 121.300 -0.108 0.000 2.839 40 W HA 0.461 5.140 4.660 0.032 0.000 0.334 40 W C -1.236 175.177 176.519 -0.177 0.000 1.064 40 W CA -0.445 56.881 57.345 -0.031 0.000 1.236 40 W CB 1.240 30.709 29.460 0.014 0.000 1.405 40 W HN 0.342 nan 8.180 nan 0.000 0.478 41 Y N 2.731 123.253 120.300 0.371 0.000 2.545 41 Y HA 0.656 5.227 4.550 0.036 0.000 0.348 41 Y C -0.632 175.409 175.900 0.236 0.000 1.002 41 Y CA -1.366 56.886 58.100 0.253 0.000 1.039 41 Y CB 1.889 40.495 38.460 0.242 0.000 1.271 41 Y HN 0.197 nan 8.280 nan 0.000 0.467 42 L N 2.457 123.806 121.223 0.211 0.000 2.346 42 L HA 0.594 4.955 4.340 0.035 0.000 0.274 42 L C -1.122 175.764 176.870 0.028 0.000 1.007 42 L CA -0.655 54.104 54.840 -0.136 0.000 0.818 42 L CB 1.990 43.851 42.059 -0.330 0.000 1.284 42 L HN 0.747 nan 8.230 nan 0.000 0.424 43 Q N 3.718 123.512 119.800 -0.011 0.000 2.310 43 Q HA 0.413 4.774 4.340 0.035 0.000 0.270 43 Q C -1.334 174.669 176.000 0.004 0.000 1.025 43 Q CA -0.652 55.198 55.803 0.079 0.000 0.772 43 Q CB 1.463 30.349 28.738 0.246 0.000 1.253 43 Q HN 0.640 nan 8.270 nan 0.000 0.450 44 K N 4.269 124.676 120.400 0.013 0.000 2.172 44 K HA 0.358 4.699 4.320 0.035 0.000 0.276 44 K C -2.407 174.211 176.600 0.030 0.000 1.013 44 K CA -1.928 54.367 56.287 0.014 0.000 0.913 44 K CB 1.007 33.520 32.500 0.022 0.000 1.055 44 K HN 0.428 nan 8.250 nan 0.000 0.461 45 P HA -0.149 nan 4.420 nan 0.000 0.252 45 P C 0.414 177.733 177.300 0.032 0.000 1.147 45 P CA 1.337 64.459 63.100 0.037 0.000 0.779 45 P CB 0.046 31.768 31.700 0.037 0.000 0.733 46 G N 2.130 110.949 108.800 0.032 0.000 2.141 46 G HA2 -0.227 3.754 3.960 0.035 0.000 0.242 46 G HA3 -0.227 3.754 3.960 0.035 0.000 0.242 46 G C 0.011 174.924 174.900 0.021 0.000 0.982 46 G CA -0.267 44.848 45.100 0.025 0.000 0.662 46 G HN 0.551 nan 8.290 nan 0.000 0.527 47 Q N -0.644 119.170 119.800 0.024 0.000 2.668 47 Q HA 0.669 5.030 4.340 0.035 0.000 0.298 47 Q C -0.202 175.806 176.000 0.014 0.000 1.071 47 Q CA -0.649 55.166 55.803 0.020 0.000 0.789 47 Q CB 1.494 30.248 28.738 0.027 0.000 1.497 47 Q HN 0.220 nan 8.270 nan 0.000 0.460 48 S N 1.824 117.529 115.700 0.007 0.000 2.592 48 S HA 0.297 4.788 4.470 0.035 0.000 0.271 48 S C -2.285 172.321 174.600 0.010 0.000 1.326 48 S CA -0.872 57.322 58.200 -0.011 0.000 1.024 48 S CB 0.178 63.370 63.200 -0.014 0.000 0.921 48 S HN 0.289 nan 8.310 nan 0.000 0.527 49 P HA 0.289 nan 4.420 nan 0.000 0.270 49 P C -0.777 176.590 177.300 0.111 0.000 1.223 49 P CA -0.136 62.994 63.100 0.050 0.000 0.785 49 P CB 0.401 32.050 31.700 -0.084 0.000 0.923 50 K N 1.178 121.697 120.400 0.199 0.000 2.471 50 K HA 0.421 4.763 4.320 0.035 0.000 0.252 50 K C -0.947 175.801 176.600 0.247 0.000 0.938 50 K CA -0.785 55.618 56.287 0.193 0.000 0.796 50 K CB 1.042 33.618 32.500 0.126 0.000 1.161 50 K HN 0.242 nan 8.250 nan 0.000 0.425 51 L N 3.947 125.251 121.223 0.135 0.000 2.490 51 L HA 0.081 4.443 4.340 0.035 0.000 0.274 51 L C -0.249 176.550 176.870 -0.119 0.000 1.201 51 L CA 0.403 55.078 54.840 -0.275 0.000 0.869 51 L CB 0.280 41.953 42.059 -0.644 0.000 1.123 51 L HN 0.678 nan 8.230 nan 0.000 0.484 52 L N 5.621 126.790 121.223 -0.091 0.000 2.435 52 L HA 0.434 4.795 4.340 0.035 0.000 0.195 52 L C 0.402 177.339 176.870 0.112 0.000 1.072 52 L CA 0.842 55.688 54.840 0.009 0.000 0.833 52 L CB -0.203 41.786 42.059 -0.116 0.000 1.081 52 L HN 0.549 nan 8.230 nan 0.000 0.485 53 I N -0.947 119.689 120.570 0.110 0.000 2.619 53 I HA 0.270 4.461 4.170 0.035 0.000 0.292 53 I C -1.328 174.927 176.117 0.231 0.000 1.100 53 I CA -0.908 60.506 61.300 0.189 0.000 1.043 53 I CB 2.307 40.428 38.000 0.201 0.000 1.239 53 I HN 0.033 nan 8.210 nan 0.000 0.420 54 Y N 2.355 122.689 120.300 0.058 0.000 2.576 54 Y HA 0.616 5.187 4.550 0.035 0.000 0.346 54 Y C -0.005 176.005 175.900 0.183 0.000 1.018 54 Y CA -2.166 55.997 58.100 0.106 0.000 1.050 54 Y CB 1.083 39.401 38.460 -0.237 0.000 1.280 54 Y HN 0.525 nan 8.280 nan 0.000 0.474 55 K N 1.955 122.573 120.400 0.363 0.000 3.150 55 K HA -0.205 4.136 4.320 0.035 0.000 0.267 55 K C 0.132 176.710 176.600 -0.037 0.000 1.028 55 K CA 0.929 57.236 56.287 0.034 0.000 0.753 55 K CB -1.359 31.119 32.500 -0.036 0.000 1.288 55 K HN 0.885 nan 8.250 nan 0.000 0.473 56 V N -3.509 116.427 119.914 0.037 0.000 0.421 56 V HA -0.443 3.698 4.120 0.035 0.000 0.092 56 V C 0.796 176.983 176.094 0.155 0.000 2.633 56 V CA 2.554 64.943 62.300 0.148 0.000 3.758 56 V CB -1.381 30.553 31.823 0.185 0.000 1.024 56 V HN 0.969 nan 8.190 nan 0.000 1.077 57 S N -1.908 113.800 115.700 0.014 0.000 3.051 57 S HA 0.295 4.786 4.470 0.035 0.000 0.250 57 S C -0.337 174.188 174.600 -0.126 0.000 0.906 57 S CA 0.270 58.458 58.200 -0.019 0.000 1.234 57 S CB -0.209 62.987 63.200 -0.007 0.000 1.175 57 S HN 0.678 nan 8.310 nan 0.000 0.635 58 N N 2.375 120.880 118.700 -0.325 0.000 2.406 58 N HA 0.337 5.098 4.740 0.035 0.000 0.251 58 N C -0.327 174.987 175.510 -0.326 0.000 1.069 58 N CA -0.419 52.305 53.050 -0.544 0.000 0.947 58 N CB 0.624 38.361 38.487 -1.250 0.000 1.111 58 N HN 0.253 nan 8.380 nan 0.000 0.497 59 R N 1.734 122.213 120.500 -0.035 0.000 2.570 59 R HA 0.086 4.447 4.340 0.035 0.000 0.277 59 R C -0.271 176.241 176.300 0.354 0.000 1.039 59 R CA -0.051 56.140 56.100 0.151 0.000 1.065 59 R CB 0.383 30.759 30.300 0.128 0.000 0.964 59 R HN 0.426 nan 8.270 nan 0.000 0.428 60 F N 1.098 121.187 119.950 0.232 0.000 2.370 60 F HA 0.124 4.672 4.527 0.035 0.000 0.324 60 F C 0.163 176.036 175.800 0.122 0.000 1.116 60 F CA -0.472 57.658 58.000 0.217 0.000 1.123 60 F CB 1.093 40.158 39.000 0.110 0.000 1.238 60 F HN 0.409 nan 8.300 nan 0.000 0.536 61 S N 3.030 118.286 115.700 -0.740 0.000 2.811 61 S HA 0.344 4.835 4.470 0.035 0.000 0.325 61 S C 0.855 175.232 174.600 -0.372 0.000 1.224 61 S CA 0.772 58.638 58.200 -0.557 0.000 1.125 61 S CB -0.622 62.141 63.200 -0.728 0.000 0.867 61 S HN 1.399 nan 8.310 nan 0.000 0.512 62 G N 1.850 110.575 108.800 -0.125 0.000 2.144 62 G HA2 -0.223 3.759 3.960 0.035 0.000 0.218 62 G HA3 -0.223 3.759 3.960 0.035 0.000 0.218 62 G C -0.043 174.898 174.900 0.069 0.000 0.988 62 G CA -0.277 44.807 45.100 -0.027 0.000 0.659 62 G HN 0.734 nan 8.290 nan 0.000 0.522 63 V N 2.373 122.355 119.914 0.113 0.000 2.353 63 V HA 0.384 4.525 4.120 0.035 0.000 0.264 63 V C -1.226 175.001 176.094 0.222 0.000 1.049 63 V CA -1.513 60.914 62.300 0.211 0.000 0.896 63 V CB 0.979 32.943 31.823 0.234 0.000 1.025 63 V HN 0.183 nan 8.190 nan 0.000 0.475 64 P HA -0.082 nan 4.420 nan 0.000 0.268 64 P C 0.622 177.990 177.300 0.113 0.000 1.189 64 P CA 0.208 63.389 63.100 0.136 0.000 0.771 64 P CB 0.505 32.259 31.700 0.090 0.000 0.822 65 D N 2.393 122.811 120.400 0.030 0.000 2.371 65 D HA -0.141 4.520 4.640 0.035 0.000 0.221 65 D C 0.748 177.022 176.300 -0.043 0.000 0.986 65 D CA 1.006 55.014 54.000 0.013 0.000 0.899 65 D CB -0.241 40.563 40.800 0.006 0.000 0.902 65 D HN 0.395 nan 8.370 nan 0.000 0.530 66 K N -0.524 119.787 120.400 -0.148 0.000 2.209 66 K HA -0.048 4.293 4.320 0.035 0.000 0.204 66 K C 0.273 176.705 176.600 -0.280 0.000 1.048 66 K CA 0.448 56.570 56.287 -0.275 0.000 0.940 66 K CB -0.189 32.024 32.500 -0.478 0.000 0.729 66 K HN 0.113 nan 8.250 nan 0.000 0.451 67 F N 1.319 121.260 119.950 -0.015 0.000 2.384 67 F HA 0.170 4.717 4.527 0.034 0.000 0.338 67 F C 0.726 176.494 175.800 -0.053 0.000 1.103 67 F CA -0.576 57.403 58.000 -0.036 0.000 1.157 67 F CB 1.333 40.338 39.000 0.008 0.000 1.167 67 F HN -0.079 nan 8.300 nan 0.000 0.529 68 S N 0.846 116.615 115.700 0.115 0.000 2.552 68 S HA 0.868 5.360 4.470 0.035 0.000 0.272 68 S C -0.919 173.643 174.600 -0.062 0.000 1.150 68 S CA -0.664 57.550 58.200 0.023 0.000 0.849 68 S CB 1.534 64.733 63.200 -0.001 0.000 1.113 68 S HN 1.037 nan 8.310 nan 0.000 0.458 69 G N 0.255 109.023 108.800 -0.055 0.000 2.612 69 G HA2 0.810 4.792 3.960 0.035 0.000 0.298 69 G HA3 0.810 4.792 3.960 0.035 0.000 0.298 69 G C -0.804 174.108 174.900 0.021 0.000 1.336 69 G CA -0.299 44.756 45.100 -0.074 0.000 0.953 69 G HN 1.825 nan 8.290 nan 0.000 0.482 70 S N -0.877 114.864 115.700 0.068 0.000 2.588 70 S HA 0.965 5.456 4.470 0.035 0.000 0.269 70 S C -0.207 174.454 174.600 0.102 0.000 1.157 70 S CA 0.055 58.295 58.200 0.067 0.000 0.824 70 S CB 1.757 64.960 63.200 0.005 0.000 1.126 70 S HN 2.591 nan 8.310 nan 0.000 0.464 71 G N -0.110 108.683 108.800 -0.013 0.000 2.368 71 G HA2 0.472 4.453 3.960 0.035 0.000 0.302 71 G HA3 0.472 4.453 3.960 0.035 0.000 0.302 71 G C -1.181 173.482 174.900 -0.395 0.000 1.329 71 G CA -0.008 44.930 45.100 -0.270 0.000 0.935 71 G HN 1.672 nan 8.290 nan 0.000 0.590 72 S N -1.183 114.106 115.700 -0.686 0.000 2.543 72 S HA 0.695 5.187 4.470 0.035 0.000 0.271 72 S C 1.163 175.480 174.600 -0.471 0.000 1.148 72 S CA 1.199 59.144 58.200 -0.424 0.000 0.914 72 S CB 1.024 64.099 63.200 -0.208 0.000 1.096 72 S HN 2.831 nan 8.310 nan 0.000 0.471 73 G N 3.668 112.383 108.800 -0.142 0.000 4.608 73 G HA2 -0.434 3.547 3.960 0.035 0.000 0.352 73 G HA3 -0.434 3.547 3.960 0.035 0.000 0.352 73 G C 1.218 176.240 174.900 0.202 0.000 1.395 73 G CA 2.170 47.294 45.100 0.041 0.000 1.148 73 G HN 1.855 nan 8.290 nan 0.000 0.804 74 T N -2.226 112.370 114.554 0.071 0.000 3.019 74 T HA 0.336 4.708 4.350 0.035 0.000 0.247 74 T C 0.624 175.492 174.700 0.280 0.000 0.992 74 T CA 1.258 63.505 62.100 0.246 0.000 1.036 74 T CB 0.434 69.374 68.868 0.120 0.000 1.063 74 T HN 0.747 nan 8.240 nan 0.000 0.476 75 D N 0.319 120.660 120.400 -0.098 0.000 2.210 75 D HA 0.519 5.180 4.640 0.035 0.000 0.249 75 D C -1.114 174.937 176.300 -0.414 0.000 1.078 75 D CA -0.658 53.303 54.000 -0.065 0.000 0.875 75 D CB 0.624 41.368 40.800 -0.092 0.000 1.175 75 D HN 0.271 nan 8.370 nan 0.000 0.440 76 F N 0.366 120.386 119.950 0.117 0.000 2.662 76 F HA 0.532 5.080 4.527 0.036 0.000 0.312 76 F C -0.133 175.802 175.800 0.226 0.000 1.113 76 F CA -0.708 57.400 58.000 0.179 0.000 0.951 76 F CB 2.335 41.489 39.000 0.256 0.000 1.344 76 F HN 0.118 nan 8.300 nan 0.000 0.462 77 T N 2.287 117.060 114.554 0.365 0.000 2.952 77 T HA 0.543 4.914 4.350 0.035 0.000 0.305 77 T C -1.867 172.745 174.700 -0.148 0.000 1.064 77 T CA -0.458 61.719 62.100 0.129 0.000 1.008 77 T CB 2.004 70.892 68.868 0.034 0.000 1.078 77 T HN 0.486 nan 8.240 nan 0.000 0.459 78 L N 2.744 123.659 121.223 -0.514 0.000 2.295 78 L HA 0.743 5.104 4.340 0.035 0.000 0.285 78 L C -0.385 176.246 176.870 -0.397 0.000 1.035 78 L CA -0.158 54.191 54.840 -0.818 0.000 0.806 78 L CB 0.899 42.076 42.059 -1.469 0.000 1.214 78 L HN 0.541 nan 8.230 nan 0.000 0.426 79 K N 5.261 125.508 120.400 -0.255 0.000 2.375 79 K HA 0.650 4.991 4.320 0.035 0.000 0.249 79 K C -1.676 174.879 176.600 -0.075 0.000 0.942 79 K CA -0.693 55.507 56.287 -0.145 0.000 0.806 79 K CB 1.741 34.179 32.500 -0.103 0.000 1.227 79 K HN 0.679 nan 8.250 nan 0.000 0.430 80 I N 2.467 122.984 120.570 -0.089 0.000 2.499 80 I HA 0.081 4.272 4.170 0.035 0.000 0.288 80 I C 1.099 177.132 176.117 -0.140 0.000 1.048 80 I CA -0.471 60.755 61.300 -0.124 0.000 1.062 80 I CB 2.251 40.197 38.000 -0.090 0.000 1.238 80 I HN 0.751 nan 8.210 nan 0.000 0.426 81 S N 5.086 120.683 115.700 -0.172 0.000 2.377 81 S HA 0.171 4.662 4.470 0.035 0.000 0.223 81 S C 0.845 175.380 174.600 -0.108 0.000 1.030 81 S CA 0.341 58.467 58.200 -0.124 0.000 0.970 81 S CB 0.107 63.237 63.200 -0.117 0.000 0.830 81 S HN 0.660 nan 8.310 nan 0.000 0.473 82 R N 0.503 120.924 120.500 -0.132 0.000 2.515 82 R HA 0.558 4.919 4.340 0.035 0.000 0.291 82 R C -1.912 174.319 176.300 -0.115 0.000 1.046 82 R CA -0.394 55.647 56.100 -0.099 0.000 0.914 82 R CB 2.393 32.638 30.300 -0.092 0.000 1.191 82 R HN 0.069 nan 8.270 nan 0.000 0.435 83 V N 3.762 123.631 119.914 -0.074 0.000 2.530 83 V HA 0.154 4.295 4.120 0.035 0.000 0.282 83 V C 0.442 176.519 176.094 -0.029 0.000 1.048 83 V CA -0.180 62.090 62.300 -0.050 0.000 0.997 83 V CB 1.162 32.981 31.823 -0.006 0.000 0.987 83 V HN 0.619 nan 8.190 nan 0.000 0.477 84 E N 2.770 122.959 120.200 -0.018 0.000 2.254 84 E HA 0.498 4.869 4.350 0.035 0.000 0.261 84 E C 1.059 177.685 176.600 0.042 0.000 1.051 84 E CA -0.141 56.263 56.400 0.005 0.000 0.902 84 E CB 1.545 31.246 29.700 0.002 0.000 1.168 84 E HN 0.591 nan 8.360 nan 0.000 0.423 85 A N 1.141 123.984 122.820 0.039 0.000 1.969 85 A HA -0.188 4.153 4.320 0.035 0.000 0.218 85 A C 1.678 179.307 177.584 0.075 0.000 1.169 85 A CA 1.567 53.633 52.037 0.050 0.000 0.635 85 A CB -0.519 18.501 19.000 0.034 0.000 0.810 85 A HN 0.650 nan 8.150 nan 0.000 0.445 86 E N 0.401 120.648 120.200 0.080 0.000 2.209 86 E HA -0.190 4.181 4.350 0.035 0.000 0.196 86 E C 0.512 177.211 176.600 0.165 0.000 0.993 86 E CA 1.169 57.633 56.400 0.106 0.000 0.819 86 E CB -0.245 29.517 29.700 0.105 0.000 0.745 86 E HN 0.509 nan 8.360 nan 0.000 0.477 87 D N 0.712 121.233 120.400 0.201 0.000 2.336 87 D HA -0.013 4.648 4.640 0.035 0.000 0.229 87 D C -0.134 176.369 176.300 0.338 0.000 1.061 87 D CA 0.456 54.665 54.000 0.347 0.000 0.875 87 D CB 0.004 41.025 40.800 0.368 0.000 0.904 87 D HN 0.235 nan 8.370 nan 0.000 0.525 88 Q N 0.176 120.099 119.800 0.205 0.000 2.296 88 Q HA 0.568 4.930 4.340 0.035 0.000 0.257 88 Q C 0.480 176.551 176.000 0.117 0.000 0.942 88 Q CA -0.403 55.510 55.803 0.184 0.000 0.939 88 Q CB 1.970 30.785 28.738 0.129 0.000 1.198 88 Q HN 0.149 nan 8.270 nan 0.000 0.429 89 G N 0.517 109.390 108.800 0.122 0.000 2.356 89 G HA2 0.271 4.253 3.960 0.035 0.000 0.281 89 G HA3 0.271 4.253 3.960 0.035 0.000 0.281 89 G C -1.631 173.271 174.900 0.003 0.000 1.246 89 G CA -0.670 44.437 45.100 0.012 0.000 0.889 89 G HN 0.363 nan 8.290 nan 0.000 0.486 90 V N 0.696 120.537 119.914 -0.122 0.000 2.435 90 V HA 0.592 4.733 4.120 0.035 0.000 0.290 90 V C -1.059 174.798 176.094 -0.396 0.000 1.030 90 V CA -0.523 61.650 62.300 -0.212 0.000 0.881 90 V CB 0.984 32.623 31.823 -0.307 0.000 0.983 90 V HN 0.533 nan 8.190 nan 0.000 0.445 91 Y N 4.173 124.313 120.300 -0.265 0.000 2.360 91 Y HA 0.719 5.292 4.550 0.038 0.000 0.337 91 Y C -0.328 175.519 175.900 -0.089 0.000 1.039 91 Y CA -0.641 57.437 58.100 -0.036 0.000 1.109 91 Y CB 1.645 40.187 38.460 0.137 0.000 1.201 91 Y HN 0.507 nan 8.280 nan 0.000 0.458 92 F N 1.343 121.545 119.950 0.420 0.000 2.565 92 F HA 0.530 5.074 4.527 0.027 0.000 0.313 92 F C -0.660 175.195 175.800 0.092 0.000 1.091 92 F CA -1.290 56.875 58.000 0.276 0.000 0.915 92 F CB 1.386 40.554 39.000 0.279 0.000 1.208 92 F HN 0.477 nan 8.300 nan 0.000 0.453 93 c N 0.491 119.036 118.600 -0.093 0.000 2.281 93 c HA 0.810 5.401 4.570 0.035 0.000 0.325 93 c C 0.187 174.085 174.090 -0.320 0.000 1.282 93 c CA -0.770 55.178 56.329 -0.636 0.000 1.640 93 c CB 0.097 41.870 42.510 -1.229 0.000 2.288 93 c HN 0.816 nan 8.230 nan 0.000 0.507 94 S N 2.019 117.512 115.700 -0.345 0.000 2.722 94 S HA 0.815 5.306 4.470 0.035 0.000 0.292 94 S C -0.544 173.733 174.600 -0.538 0.000 1.135 94 S CA -0.321 57.551 58.200 -0.546 0.000 1.003 94 S CB 1.329 63.958 63.200 -0.951 0.000 1.067 94 S HN 1.008 nan 8.310 nan 0.000 0.546 95 Q N 0.395 119.905 119.800 -0.483 0.000 2.423 95 Q HA 0.725 5.087 4.340 0.035 0.000 0.278 95 Q C -0.824 174.879 176.000 -0.496 0.000 1.097 95 Q CA -0.657 54.869 55.803 -0.462 0.000 0.809 95 Q CB 1.562 30.130 28.738 -0.284 0.000 1.391 95 Q HN 0.342 nan 8.270 nan 0.000 0.428 96 S N -0.041 115.296 115.700 -0.605 0.000 2.817 96 S HA 0.083 4.574 4.470 0.035 0.000 0.262 96 S C 0.737 174.980 174.600 -0.595 0.000 1.051 96 S CA 0.244 57.779 58.200 -1.108 0.000 1.185 96 S CB 0.438 62.682 63.200 -1.594 0.000 1.152 96 S HN 0.738 nan 8.310 nan 0.000 0.653 97 T N 1.873 116.251 114.554 -0.293 0.000 2.708 97 T HA -0.064 4.307 4.350 0.035 0.000 0.266 97 T C 0.242 174.825 174.700 -0.196 0.000 1.037 97 T CA 1.493 63.498 62.100 -0.159 0.000 1.146 97 T CB -0.234 68.492 68.868 -0.236 0.000 0.865 97 T HN 0.531 nan 8.240 nan 0.000 0.435 98 H N -0.494 118.639 119.070 0.106 0.000 2.458 98 H HA 0.595 5.172 4.556 0.035 0.000 0.330 98 H C -0.687 174.805 175.328 0.273 0.000 1.111 98 H CA -0.717 55.418 56.048 0.145 0.000 1.245 98 H CB 1.452 31.265 29.762 0.084 0.000 1.456 98 H HN -0.029 nan 8.280 nan 0.000 0.488 99 V N 5.298 125.424 119.914 0.353 0.000 2.481 99 V HA 0.283 4.424 4.120 0.035 0.000 0.286 99 V C -1.823 174.343 176.094 0.121 0.000 1.042 99 V CA -1.722 60.714 62.300 0.227 0.000 0.928 99 V CB 1.295 33.188 31.823 0.116 0.000 0.986 99 V HN 0.778 nan 8.190 nan 0.000 0.462 100 P HA 0.231 nan 4.420 nan 0.000 0.277 100 P C -0.942 176.463 177.300 0.175 0.000 1.240 100 P CA -0.515 62.570 63.100 -0.026 0.000 0.798 100 P CB 0.542 32.215 31.700 -0.045 0.000 0.979 101 W N 1.310 122.613 121.300 0.005 0.000 2.193 101 W HA 0.311 4.990 4.660 0.033 0.000 0.338 101 W C 0.947 177.468 176.519 0.002 0.000 1.310 101 W CA -0.101 57.219 57.345 -0.042 0.000 1.243 101 W CB -0.777 28.624 29.460 -0.098 0.000 1.165 101 W HN 0.380 nan 8.180 nan 0.000 0.566 102 T N -0.307 114.343 114.554 0.161 0.000 2.901 102 T HA 0.839 5.210 4.350 0.035 0.000 0.293 102 T C -1.171 173.560 174.700 0.051 0.000 1.084 102 T CA -0.774 61.437 62.100 0.184 0.000 1.008 102 T CB 1.834 70.784 68.868 0.137 0.000 1.170 102 T HN 0.054 nan 8.240 nan 0.000 0.509 103 F N -0.365 119.583 119.950 -0.002 0.000 2.588 103 F HA 0.746 5.297 4.527 0.040 0.000 0.314 103 F C 0.938 176.756 175.800 0.031 0.000 1.069 103 F CA -0.846 57.143 58.000 -0.018 0.000 0.931 103 F CB 1.870 40.804 39.000 -0.110 0.000 1.260 103 F HN 1.041 nan 8.300 nan 0.000 0.465 104 G N -0.133 108.829 108.800 0.270 0.000 2.562 104 G HA2 0.405 4.386 3.960 0.035 0.000 0.275 104 G HA3 0.405 4.386 3.960 0.035 0.000 0.275 104 G C 0.982 176.066 174.900 0.307 0.000 1.196 104 G CA -0.255 44.974 45.100 0.216 0.000 0.908 104 G HN 0.964 nan 8.290 nan 0.000 0.524 105 G N -1.036 107.885 108.800 0.202 0.000 2.501 105 G HA2 0.394 4.375 3.960 0.035 0.000 0.220 105 G HA3 0.394 4.375 3.960 0.035 0.000 0.220 105 G C 1.094 176.118 174.900 0.207 0.000 1.114 105 G CA 1.104 46.315 45.100 0.184 0.000 0.757 105 G HN 2.061 nan 8.290 nan 0.000 0.559 106 G N -2.404 106.496 108.800 0.168 0.000 2.690 106 G HA2 0.189 4.170 3.960 0.035 0.000 0.686 106 G HA3 0.189 4.170 3.960 0.035 0.000 0.686 106 G C -0.567 174.265 174.900 -0.112 0.000 1.277 106 G CA -0.335 44.623 45.100 -0.237 0.000 0.799 106 G HN 0.734 nan 8.290 nan 0.000 0.613 107 T N 1.145 115.638 114.554 -0.103 0.000 2.881 107 T HA 0.581 4.952 4.350 0.035 0.000 0.290 107 T C -0.202 174.535 174.700 0.060 0.000 1.000 107 T CA -0.603 61.513 62.100 0.027 0.000 0.978 107 T CB 1.849 70.781 68.868 0.106 0.000 0.997 107 T HN 0.709 nan 8.240 nan 0.000 0.443 108 K N 2.990 123.421 120.400 0.052 0.000 2.240 108 K HA 0.553 4.894 4.320 0.035 0.000 0.271 108 K C -1.085 175.587 176.600 0.119 0.000 1.018 108 K CA -0.799 55.538 56.287 0.084 0.000 0.874 108 K CB 0.286 32.817 32.500 0.051 0.000 1.098 108 K HN 0.268 nan 8.250 nan 0.000 0.458 109 L N 4.857 126.186 121.223 0.175 0.000 2.290 109 L HA 0.353 4.714 4.340 0.035 0.000 0.284 109 L C 0.050 177.004 176.870 0.140 0.000 1.078 109 L CA 0.386 55.318 54.840 0.154 0.000 0.815 109 L CB 0.671 42.850 42.059 0.200 0.000 1.162 109 L HN 0.793 nan 8.230 nan 0.000 0.435 110 E N 3.645 123.925 120.200 0.133 0.000 2.393 110 E HA 0.534 4.906 4.350 0.035 0.000 0.273 110 E C -0.943 175.734 176.600 0.127 0.000 0.918 110 E CA -0.936 55.550 56.400 0.143 0.000 0.773 110 E CB 1.512 31.338 29.700 0.209 0.000 1.275 110 E HN 0.332 nan 8.360 nan 0.000 0.451 111 I N 1.391 122.016 120.570 0.092 0.000 2.648 111 I HA 0.089 4.280 4.170 0.035 0.000 0.284 111 I C 0.388 176.535 176.117 0.050 0.000 1.153 111 I CA -0.321 61.005 61.300 0.044 0.000 1.426 111 I CB 0.133 38.125 38.000 -0.014 0.000 1.381 111 I HN 0.473 nan 8.210 nan 0.000 0.571 112 K N 6.055 126.459 120.400 0.007 0.000 2.174 112 K HA 0.475 4.816 4.320 0.035 0.000 0.275 112 K C -0.614 175.861 176.600 -0.208 0.000 1.015 112 K CA -0.221 56.046 56.287 -0.032 0.000 0.933 112 K CB 0.723 33.226 32.500 0.004 0.000 1.025 112 K HN 0.462 nan 8.250 nan 0.000 0.463 113 R N 1.318 121.542 120.500 -0.459 0.000 2.766 113 R HA 0.501 4.862 4.340 0.035 0.000 0.270 113 R C -1.150 174.913 176.300 -0.396 0.000 1.035 113 R CA -0.823 55.016 56.100 -0.435 0.000 0.911 113 R CB 0.710 30.735 30.300 -0.459 0.000 1.243 113 R HN 0.765 nan 8.270 nan 0.000 0.460 114 A N 0.883 123.575 122.820 -0.213 0.000 2.425 114 A HA 0.184 4.525 4.320 0.035 0.000 0.242 114 A C -0.322 177.276 177.584 0.024 0.000 1.077 114 A CA -0.010 51.985 52.037 -0.069 0.000 0.781 114 A CB -0.066 18.919 19.000 -0.026 0.000 1.020 114 A HN 0.463 nan 8.150 nan 0.000 0.494 115 D N 0.325 120.812 120.400 0.145 0.000 2.472 115 D HA 0.421 5.082 4.640 0.035 0.000 0.237 115 D C 0.098 176.548 176.300 0.250 0.000 1.141 115 D CA 1.500 55.666 54.000 0.278 0.000 0.875 115 D CB 0.937 41.862 40.800 0.209 0.000 1.192 115 D HN 0.746 nan 8.370 nan 0.000 0.450 116 A N 1.077 124.115 122.820 0.364 0.000 2.427 116 A HA 0.659 5.000 4.320 0.035 0.000 0.298 116 A C -0.502 177.282 177.584 0.333 0.000 1.036 116 A CA -0.676 51.529 52.037 0.280 0.000 0.701 116 A CB 1.510 20.647 19.000 0.230 0.000 1.250 116 A HN 0.531 nan 8.150 nan 0.000 0.412 117 A N 3.500 126.462 122.820 0.236 0.000 2.340 117 A HA 0.799 5.140 4.320 0.035 0.000 0.268 117 A C -2.396 175.270 177.584 0.137 0.000 1.100 117 A CA -1.449 50.700 52.037 0.186 0.000 0.803 117 A CB -0.131 18.957 19.000 0.147 0.000 1.043 117 A HN 0.583 nan 8.150 nan 0.000 0.488 118 P HA 0.270 nan 4.420 nan 0.000 0.282 118 P C -0.555 176.780 177.300 0.058 0.000 1.249 118 P CA -0.069 63.082 63.100 0.084 0.000 0.806 118 P CB 0.930 32.507 31.700 -0.205 0.000 0.984 119 T N 2.069 116.680 114.554 0.095 0.000 2.733 119 T HA 0.315 4.686 4.350 0.035 0.000 0.294 119 T C 0.114 174.856 174.700 0.069 0.000 0.956 119 T CA -0.266 61.875 62.100 0.070 0.000 0.987 119 T CB 0.146 69.062 68.868 0.080 0.000 0.920 119 T HN 0.085 nan 8.240 nan 0.000 0.470 120 V N 3.486 123.416 119.914 0.026 0.000 2.539 120 V HA 0.672 4.813 4.120 0.035 0.000 0.292 120 V C 0.126 176.220 176.094 0.000 0.000 1.045 120 V CA -0.678 61.629 62.300 0.012 0.000 0.945 120 V CB 1.780 33.569 31.823 -0.057 0.000 0.993 120 V HN 0.921 nan 8.190 nan 0.000 0.464 121 S N 4.134 119.834 115.700 -0.000 0.000 2.548 121 S HA 0.659 5.150 4.470 0.035 0.000 0.276 121 S C -0.726 173.632 174.600 -0.402 0.000 1.129 121 S CA -0.401 57.684 58.200 -0.190 0.000 0.931 121 S CB 1.913 65.046 63.200 -0.111 0.000 1.068 121 S HN 0.690 nan 8.310 nan 0.000 0.480 122 I N 2.467 122.716 120.570 -0.535 0.000 2.693 122 I HA 0.713 4.904 4.170 0.035 0.000 0.303 122 I C -1.840 173.826 176.117 -0.751 0.000 1.025 122 I CA -1.149 59.926 61.300 -0.375 0.000 1.086 122 I CB 1.166 39.160 38.000 -0.009 0.000 1.268 122 I HN 0.585 nan 8.210 nan 0.000 0.440 123 F N 5.405 125.325 119.950 -0.050 0.000 2.556 123 F HA 0.559 5.107 4.527 0.036 0.000 0.314 123 F C -2.355 173.263 175.800 -0.303 0.000 1.106 123 F CA -2.423 55.465 58.000 -0.185 0.000 0.911 123 F CB 1.202 40.099 39.000 -0.172 0.000 1.190 123 F HN 0.217 nan 8.300 nan 0.000 0.448 124 P HA 0.201 nan 4.420 nan 0.000 0.274 124 P C -2.509 174.633 177.300 -0.264 0.000 1.237 124 P CA -1.210 61.537 63.100 -0.588 0.000 0.793 124 P CB -0.094 31.161 31.700 -0.741 0.000 0.977 125 P HA -0.021 nan 4.420 nan 0.000 0.268 125 P C -0.072 177.103 177.300 -0.208 0.000 1.208 125 P CA 0.218 63.140 63.100 -0.295 0.000 0.777 125 P CB 0.259 31.649 31.700 -0.518 0.000 0.875 126 S N 0.412 116.016 115.700 -0.160 0.000 2.603 126 S HA 0.101 4.592 4.470 0.035 0.000 0.268 126 S C 1.587 176.128 174.600 -0.099 0.000 1.317 126 S CA 0.142 58.275 58.200 -0.112 0.000 1.012 126 S CB 0.420 63.564 63.200 -0.093 0.000 0.926 126 S HN 0.563 nan 8.310 nan 0.000 0.539 127 S N 1.119 116.780 115.700 -0.065 0.000 2.368 127 S HA -0.145 4.346 4.470 0.035 0.000 0.224 127 S C 1.508 176.081 174.600 -0.046 0.000 1.029 127 S CA 1.123 59.295 58.200 -0.045 0.000 0.988 127 S CB -0.998 62.187 63.200 -0.025 0.000 0.838 127 S HN 0.803 nan 8.310 nan 0.000 0.462 128 E N 1.418 121.590 120.200 -0.047 0.000 2.108 128 E HA -0.261 4.110 4.350 0.035 0.000 0.203 128 E C 2.263 178.832 176.600 -0.051 0.000 1.022 128 E CA 2.005 58.379 56.400 -0.043 0.000 0.823 128 E CB -0.372 29.301 29.700 -0.045 0.000 0.744 128 E HN 0.808 nan 8.360 nan 0.000 0.456 129 Q N -0.004 119.754 119.800 -0.071 0.000 2.016 129 Q HA -0.162 4.199 4.340 0.035 0.000 0.200 129 Q C 2.235 178.188 176.000 -0.079 0.000 0.978 129 Q CA 1.247 57.001 55.803 -0.082 0.000 0.833 129 Q CB -0.133 28.537 28.738 -0.114 0.000 0.895 129 Q HN 0.302 nan 8.270 nan 0.000 0.427 130 L N 0.339 121.509 121.223 -0.088 0.000 1.990 130 L HA -0.263 4.098 4.340 0.035 0.000 0.213 130 L C 2.522 179.372 176.870 -0.032 0.000 1.072 130 L CA 1.915 56.717 54.840 -0.064 0.000 0.755 130 L CB -1.131 40.901 42.059 -0.045 0.000 0.889 130 L HN 0.360 nan 8.230 nan 0.000 0.432 131 T N -0.599 113.939 114.554 -0.027 0.000 2.718 131 T HA -0.276 4.095 4.350 0.035 0.000 0.266 131 T C 1.883 176.572 174.700 -0.018 0.000 1.033 131 T CA 1.946 64.036 62.100 -0.017 0.000 1.151 131 T CB -0.484 68.372 68.868 -0.019 0.000 0.853 131 T HN 0.596 nan 8.240 nan 0.000 0.466 132 S N 0.333 116.017 115.700 -0.027 0.000 2.562 132 S HA 0.330 4.821 4.470 0.035 0.000 0.221 132 S C 1.880 176.467 174.600 -0.022 0.000 0.975 132 S CA 0.721 58.906 58.200 -0.025 0.000 0.918 132 S CB -0.332 62.848 63.200 -0.032 0.000 0.772 132 S HN 0.909 nan 8.310 nan 0.000 0.531 133 G N -0.044 108.743 108.800 -0.021 0.000 2.159 133 G HA2 -0.088 3.893 3.960 0.035 0.000 0.256 133 G HA3 -0.088 3.893 3.960 0.035 0.000 0.256 133 G C 0.321 175.209 174.900 -0.019 0.000 0.977 133 G CA -0.083 45.010 45.100 -0.011 0.000 0.652 133 G HN 1.164 nan 8.290 nan 0.000 0.531 134 G N -0.970 107.805 108.800 -0.042 0.000 2.454 134 G HA2 0.883 4.864 3.960 0.035 0.000 0.329 134 G HA3 0.883 4.864 3.960 0.035 0.000 0.329 134 G C -0.392 174.444 174.900 -0.108 0.000 1.177 134 G CA -0.063 45.002 45.100 -0.058 0.000 0.951 134 G HN 1.641 nan 8.290 nan 0.000 0.485 135 A N 0.503 123.238 122.820 -0.143 0.000 2.446 135 A HA 0.691 5.032 4.320 0.035 0.000 0.282 135 A C -0.334 177.093 177.584 -0.262 0.000 1.102 135 A CA -0.465 51.402 52.037 -0.284 0.000 0.737 135 A CB 1.359 20.067 19.000 -0.486 0.000 1.212 135 A HN 0.669 nan 8.150 nan 0.000 0.434 136 S N 1.253 116.806 115.700 -0.246 0.000 2.429 136 S HA 0.511 5.002 4.470 0.035 0.000 0.302 136 S C -0.136 174.343 174.600 -0.201 0.000 1.115 136 S CA -0.422 57.656 58.200 -0.203 0.000 1.095 136 S CB 1.139 64.248 63.200 -0.151 0.000 0.987 136 S HN 0.630 nan 8.310 nan 0.000 0.474 137 V N 4.710 124.508 119.914 -0.193 0.000 2.350 137 V HA 0.418 4.559 4.120 0.035 0.000 0.276 137 V C 0.086 176.200 176.094 0.034 0.000 1.028 137 V CA -0.630 61.637 62.300 -0.056 0.000 0.860 137 V CB 1.121 32.940 31.823 -0.007 0.000 0.990 137 V HN 0.616 nan 8.190 nan 0.000 0.453 138 V N 3.688 123.689 119.914 0.146 0.000 2.713 138 V HA 0.545 4.686 4.120 0.035 0.000 0.307 138 V C -0.124 176.121 176.094 0.251 0.000 1.052 138 V CA -0.457 61.924 62.300 0.134 0.000 0.967 138 V CB 1.964 33.692 31.823 -0.159 0.000 1.019 138 V HN 0.997 nan 8.190 nan 0.000 0.459 139 c N 4.496 123.166 118.600 0.117 0.000 2.551 139 c HA 0.667 5.259 4.570 0.035 0.000 0.332 139 c C -1.251 172.846 174.090 0.013 0.000 1.139 139 c CA -0.673 55.666 56.329 0.018 0.000 1.328 139 c CB 0.325 42.767 42.510 -0.114 0.000 1.903 139 c HN 0.652 nan 8.230 nan 0.000 0.459 140 F N 6.565 126.614 119.950 0.164 0.000 2.404 140 F HA 0.553 5.101 4.527 0.036 0.000 0.354 140 F C 0.068 175.898 175.800 0.049 0.000 1.122 140 F CA -1.125 56.954 58.000 0.131 0.000 1.080 140 F CB 1.334 40.469 39.000 0.225 0.000 1.131 140 F HN 0.255 nan 8.300 nan 0.000 0.471 141 L N 5.199 126.565 121.223 0.238 0.000 2.287 141 L HA 0.333 4.694 4.340 0.035 0.000 0.280 141 L C -0.136 176.901 176.870 0.278 0.000 1.055 141 L CA -0.221 54.687 54.840 0.113 0.000 0.863 141 L CB -0.050 41.957 42.059 -0.086 0.000 1.245 141 L HN 0.503 nan 8.230 nan 0.000 0.432 142 N N 2.752 121.598 118.700 0.243 0.000 2.456 142 N HA 0.193 4.954 4.740 0.035 0.000 0.296 142 N C -0.116 175.554 175.510 0.268 0.000 1.102 142 N CA -0.634 52.554 53.050 0.229 0.000 0.924 142 N CB 1.098 39.642 38.487 0.095 0.000 1.186 142 N HN 0.375 nan 8.380 nan 0.000 0.492 143 N N 0.375 119.154 118.700 0.132 0.000 2.664 143 N HA -0.232 4.529 4.740 0.035 0.000 0.296 143 N C -1.328 174.251 175.510 0.116 0.000 1.153 143 N CA 0.827 53.897 53.050 0.034 0.000 0.765 143 N CB -1.329 37.179 38.487 0.035 0.000 0.962 143 N HN 0.422 nan 8.380 nan 0.000 0.564 144 F N -1.207 118.798 119.950 0.091 0.000 2.629 144 F HA 0.846 5.396 4.527 0.038 0.000 0.316 144 F C -0.802 175.123 175.800 0.208 0.000 1.081 144 F CA -1.472 56.558 58.000 0.050 0.000 0.954 144 F CB 1.492 40.377 39.000 -0.191 0.000 1.337 144 F HN 0.070 nan 8.300 nan 0.000 0.474 145 Y N 1.738 122.245 120.300 0.344 0.000 2.480 145 Y HA 0.559 5.129 4.550 0.032 0.000 0.329 145 Y C -3.007 173.215 175.900 0.536 0.000 1.127 145 Y CA -2.223 56.104 58.100 0.378 0.000 1.037 145 Y CB 2.610 41.181 38.460 0.185 0.000 1.320 145 Y HN 0.505 nan 8.280 nan 0.000 0.446 146 P HA 0.166 nan 4.420 nan 0.000 0.279 146 P C 0.058 177.365 177.300 0.012 0.000 1.282 146 P CA -0.188 62.656 63.100 -0.426 0.000 0.788 146 P CB 1.190 32.756 31.700 -0.225 0.000 1.139 147 K N 0.084 120.313 120.400 -0.284 0.000 2.059 147 K HA -0.159 4.182 4.320 0.035 0.000 0.212 147 K C 0.275 176.914 176.600 0.065 0.000 1.050 147 K CA 1.505 57.620 56.287 -0.286 0.000 0.927 147 K CB -0.585 31.493 32.500 -0.704 0.000 0.714 147 K HN 0.369 nan 8.250 nan 0.000 0.447 148 D N 0.972 121.392 120.400 0.033 0.000 2.493 148 D HA 0.075 4.736 4.640 0.035 0.000 0.240 148 D C -0.164 176.251 176.300 0.193 0.000 1.142 148 D CA 0.905 54.950 54.000 0.075 0.000 0.872 148 D CB 0.725 41.529 40.800 0.007 0.000 1.173 148 D HN 0.317 nan 8.370 nan 0.000 0.467 149 I N 1.720 122.365 120.570 0.126 0.000 2.947 149 I HA 0.241 4.432 4.170 0.035 0.000 0.301 149 I C -1.791 174.365 176.117 0.065 0.000 1.453 149 I CA -0.686 60.653 61.300 0.065 0.000 0.984 149 I CB 2.459 40.367 38.000 -0.154 0.000 1.333 149 I HN 0.173 nan 8.210 nan 0.000 0.475 150 N N 3.828 122.536 118.700 0.014 0.000 2.229 150 N HA 0.745 5.506 4.740 0.035 0.000 0.298 150 N C -2.155 173.332 175.510 -0.039 0.000 1.114 150 N CA -0.422 52.641 53.050 0.021 0.000 0.776 150 N CB 2.682 41.179 38.487 0.017 0.000 1.501 150 N HN 0.426 nan 8.380 nan 0.000 0.474 151 V N 2.432 122.324 119.914 -0.037 0.000 2.668 151 V HA 0.499 4.640 4.120 0.035 0.000 0.304 151 V C -1.243 174.787 176.094 -0.107 0.000 1.071 151 V CA -0.640 61.584 62.300 -0.128 0.000 0.894 151 V CB 1.390 33.107 31.823 -0.177 0.000 1.008 151 V HN 0.649 nan 8.190 nan 0.000 0.425 152 K N 5.261 125.574 120.400 -0.145 0.000 2.182 152 K HA 0.461 4.802 4.320 0.035 0.000 0.262 152 K C -1.550 174.960 176.600 -0.151 0.000 0.957 152 K CA -0.400 55.841 56.287 -0.077 0.000 0.842 152 K CB 1.872 34.352 32.500 -0.033 0.000 1.099 152 K HN 0.642 nan 8.250 nan 0.000 0.438 153 W N 3.277 124.568 121.300 -0.016 0.000 2.391 153 W HA 0.274 4.953 4.660 0.032 0.000 0.311 153 W C 0.153 176.641 176.519 -0.053 0.000 1.087 153 W CA -0.690 56.642 57.345 -0.021 0.000 1.209 153 W CB 1.064 30.523 29.460 -0.001 0.000 1.273 153 W HN 0.104 nan 8.180 nan 0.000 0.482 154 K N 4.038 124.531 120.400 0.155 0.000 2.166 154 K HA 0.668 5.010 4.320 0.035 0.000 0.245 154 K C -0.856 175.706 176.600 -0.065 0.000 0.967 154 K CA -1.079 55.217 56.287 0.016 0.000 0.863 154 K CB 2.006 34.477 32.500 -0.047 0.000 1.107 154 K HN 0.477 nan 8.250 nan 0.000 0.436 155 I N 1.852 122.298 120.570 -0.206 0.000 2.497 155 I HA 0.064 4.255 4.170 0.035 0.000 0.284 155 I C -0.789 175.077 176.117 -0.418 0.000 1.060 155 I CA -0.409 60.612 61.300 -0.464 0.000 1.071 155 I CB 1.518 39.159 38.000 -0.598 0.000 1.216 155 I HN 0.554 nan 8.210 nan 0.000 0.442 156 D N 5.375 125.545 120.400 -0.383 0.000 2.689 156 D HA -0.187 4.474 4.640 0.035 0.000 0.237 156 D C 1.174 177.383 176.300 -0.153 0.000 1.148 156 D CA 1.703 55.570 54.000 -0.221 0.000 0.656 156 D CB -0.868 39.843 40.800 -0.147 0.000 1.050 156 D HN 1.149 nan 8.370 nan 0.000 0.426 157 G N -1.458 107.256 108.800 -0.143 0.000 2.189 157 G HA2 -0.342 3.639 3.960 0.035 0.000 0.267 157 G HA3 -0.342 3.639 3.960 0.035 0.000 0.267 157 G C 0.515 175.366 174.900 -0.082 0.000 0.975 157 G CA 0.800 45.843 45.100 -0.095 0.000 0.644 157 G HN 0.615 nan 8.290 nan 0.000 0.537 158 S N -0.022 115.616 115.700 -0.104 0.000 2.690 158 S HA 0.542 5.034 4.470 0.035 0.000 0.291 158 S C -0.068 174.495 174.600 -0.061 0.000 1.138 158 S CA -0.714 57.440 58.200 -0.077 0.000 1.013 158 S CB 1.494 64.646 63.200 -0.081 0.000 1.053 158 S HN 0.393 nan 8.310 nan 0.000 0.539 159 E N 2.087 122.271 120.200 -0.027 0.000 2.003 159 E HA 0.333 4.704 4.350 0.035 0.000 0.279 159 E C -0.170 176.443 176.600 0.022 0.000 1.132 159 E CA -0.460 55.947 56.400 0.012 0.000 0.888 159 E CB 0.114 29.829 29.700 0.025 0.000 1.056 159 E HN 0.547 nan 8.360 nan 0.000 0.399 160 R N 1.635 122.163 120.500 0.046 0.000 3.115 160 R HA -0.270 4.092 4.340 0.035 0.000 0.615 160 R C -0.802 175.478 176.300 -0.034 0.000 0.927 160 R CA 0.393 56.510 56.100 0.029 0.000 1.826 160 R CB -0.712 29.643 30.300 0.092 0.000 1.936 160 R HN 0.462 nan 8.270 nan 0.000 0.604 161 Q N 1.644 121.409 119.800 -0.058 0.000 2.233 161 Q HA 0.349 4.710 4.340 0.035 0.000 0.340 161 Q C -0.496 175.482 176.000 -0.036 0.000 0.899 161 Q CA 0.608 56.387 55.803 -0.040 0.000 1.139 161 Q CB 0.441 29.168 28.738 -0.019 0.000 1.273 161 Q HN 0.679 nan 8.270 nan 0.000 0.431 162 N N -1.935 116.744 118.700 -0.035 0.000 1.576 162 N HA -0.145 4.616 4.740 0.035 0.000 0.209 162 N C 0.658 176.147 175.510 -0.036 0.000 1.399 162 N CA 1.543 54.579 53.050 -0.024 0.000 4.231 162 N CB -1.438 37.048 38.487 -0.002 0.000 0.683 162 N HN 0.364 nan 8.380 nan 0.000 0.305 163 G N 1.876 110.636 108.800 -0.066 0.000 3.541 163 G HA2 0.468 4.449 3.960 0.035 0.000 0.253 163 G HA3 0.468 4.449 3.960 0.035 0.000 0.253 163 G C -0.051 174.787 174.900 -0.104 0.000 1.017 163 G CA -0.008 45.051 45.100 -0.069 0.000 1.832 163 G HN 0.195 nan 8.290 nan 0.000 0.649 164 V N 1.620 121.493 119.914 -0.068 0.000 2.368 164 V HA 0.351 4.492 4.120 0.035 0.000 0.266 164 V C -0.123 175.990 176.094 0.032 0.000 1.045 164 V CA -0.706 61.573 62.300 -0.036 0.000 0.899 164 V CB 1.095 32.949 31.823 0.052 0.000 1.006 164 V HN 0.248 nan 8.190 nan 0.000 0.470 165 L N 5.730 126.969 121.223 0.026 0.000 2.305 165 L HA 0.545 4.907 4.340 0.035 0.000 0.284 165 L C 0.150 177.038 176.870 0.030 0.000 1.013 165 L CA 0.110 54.973 54.840 0.039 0.000 0.819 165 L CB 1.410 43.481 42.059 0.020 0.000 1.227 165 L HN 0.544 nan 8.230 nan 0.000 0.417 166 N N 1.274 119.983 118.700 0.015 0.000 2.472 166 N HA 0.604 5.365 4.740 0.035 0.000 0.289 166 N C -0.911 174.439 175.510 -0.267 0.000 1.156 166 N CA -0.427 52.507 53.050 -0.192 0.000 0.940 166 N CB 2.073 40.373 38.487 -0.312 0.000 1.200 166 N HN 0.421 nan 8.380 nan 0.000 0.511 167 S N 0.457 115.837 115.700 -0.533 0.000 2.566 167 S HA 0.473 4.964 4.470 0.035 0.000 0.273 167 S C -1.834 172.539 174.600 -0.379 0.000 1.157 167 S CA -0.745 57.299 58.200 -0.261 0.000 0.938 167 S CB 0.507 63.691 63.200 -0.026 0.000 1.087 167 S HN 0.383 nan 8.310 nan 0.000 0.474 168 W N 2.931 124.300 121.300 0.115 0.000 2.478 168 W HA 0.339 5.010 4.660 0.019 0.000 0.318 168 W C 0.562 177.147 176.519 0.109 0.000 1.062 168 W CA -0.659 56.758 57.345 0.121 0.000 1.210 168 W CB 1.787 31.305 29.460 0.096 0.000 1.325 168 W HN 0.503 nan 8.180 nan 0.000 0.496 169 T N 2.926 117.671 114.554 0.319 0.000 2.904 169 T HA 0.070 4.441 4.350 0.035 0.000 0.290 169 T C 0.235 175.109 174.700 0.290 0.000 1.018 169 T CA -0.130 62.103 62.100 0.222 0.000 1.075 169 T CB 0.577 69.529 68.868 0.140 0.000 0.986 169 T HN 0.222 nan 8.240 nan 0.000 0.523 170 D N 1.540 122.067 120.400 0.211 0.000 2.398 170 D HA 0.124 4.785 4.640 0.035 0.000 0.247 170 D C 0.338 176.743 176.300 0.175 0.000 1.227 170 D CA -0.259 53.882 54.000 0.235 0.000 0.980 170 D CB 0.521 41.407 40.800 0.144 0.000 1.106 170 D HN 0.586 nan 8.370 nan 0.000 0.493 171 E N 0.761 121.024 120.200 0.106 0.000 2.414 171 E HA -0.080 4.291 4.350 0.035 0.000 0.263 171 E C -0.394 176.077 176.600 -0.215 0.000 1.000 171 E CA -0.066 56.077 56.400 -0.429 0.000 0.914 171 E CB 0.571 29.974 29.700 -0.496 0.000 0.948 171 E HN 0.247 nan 8.360 nan 0.000 0.444 172 D N 2.705 122.952 120.400 -0.255 0.000 2.308 172 D HA -0.010 4.651 4.640 0.035 0.000 0.251 172 D C 0.722 176.958 176.300 -0.107 0.000 1.127 172 D CA -0.023 53.897 54.000 -0.135 0.000 0.876 172 D CB 1.142 41.872 40.800 -0.117 0.000 1.176 172 D HN 0.539 nan 8.370 nan 0.000 0.446 173 S N 4.241 119.903 115.700 -0.064 0.000 2.419 173 S HA -0.163 4.328 4.470 0.035 0.000 0.235 173 S C 1.492 176.064 174.600 -0.047 0.000 1.019 173 S CA 0.698 58.871 58.200 -0.046 0.000 0.982 173 S CB 0.197 63.381 63.200 -0.026 0.000 0.789 173 S HN 0.470 nan 8.310 nan 0.000 0.490 174 K N 1.801 122.170 120.400 -0.051 0.000 2.057 174 K HA 0.023 4.364 4.320 0.035 0.000 0.209 174 K C 1.442 178.006 176.600 -0.059 0.000 1.028 174 K CA 1.567 57.826 56.287 -0.047 0.000 0.950 174 K CB -0.727 31.749 32.500 -0.039 0.000 0.784 174 K HN 0.604 nan 8.250 nan 0.000 0.448 175 D N -0.474 119.884 120.400 -0.069 0.000 2.342 175 D HA 0.067 4.729 4.640 0.035 0.000 0.221 175 D C -0.092 176.142 176.300 -0.111 0.000 1.101 175 D CA 0.029 53.982 54.000 -0.077 0.000 0.837 175 D CB 0.401 41.167 40.800 -0.057 0.000 0.938 175 D HN -0.034 nan 8.370 nan 0.000 0.508 176 S N -1.177 114.444 115.700 -0.133 0.000 3.257 176 S HA -0.226 4.265 4.470 0.035 0.000 0.300 176 S C 0.695 175.163 174.600 -0.221 0.000 1.275 176 S CA 1.246 59.338 58.200 -0.181 0.000 1.023 176 S CB -2.485 60.606 63.200 -0.181 0.000 1.180 176 S HN 0.859 nan 8.310 nan 0.000 0.660 177 T N -1.172 113.266 114.554 -0.193 0.000 2.881 177 T HA 0.705 5.076 4.350 0.035 0.000 0.278 177 T C -0.175 174.293 174.700 -0.386 0.000 0.982 177 T CA -0.551 61.439 62.100 -0.183 0.000 0.989 177 T CB 0.871 69.685 68.868 -0.090 0.000 1.058 177 T HN 0.165 nan 8.240 nan 0.000 0.529 178 Y N -0.664 119.414 120.300 -0.370 0.000 2.567 178 Y HA 0.690 5.256 4.550 0.026 0.000 0.333 178 Y C 0.675 176.154 175.900 -0.702 0.000 1.106 178 Y CA -0.842 56.955 58.100 -0.506 0.000 1.157 178 Y CB 2.453 40.556 38.460 -0.595 0.000 1.277 178 Y HN 0.780 nan 8.280 nan 0.000 0.490 179 S N 1.644 117.315 115.700 -0.049 0.000 2.579 179 S HA 0.808 5.299 4.470 0.035 0.000 0.272 179 S C -1.278 173.512 174.600 0.318 0.000 1.141 179 S CA -0.898 57.415 58.200 0.189 0.000 0.843 179 S CB 1.654 64.900 63.200 0.077 0.000 1.122 179 S HN 0.619 nan 8.310 nan 0.000 0.468 180 M N 0.610 120.390 119.600 0.299 0.000 2.578 180 M HA 0.814 5.315 4.480 0.035 0.000 0.276 180 M C -1.286 175.043 176.300 0.047 0.000 1.245 180 M CA -0.560 54.731 55.300 -0.015 0.000 0.871 180 M CB 2.134 34.524 32.600 -0.350 0.000 1.722 180 M HN 0.513 nan 8.290 nan 0.000 0.473 181 S N 1.044 116.722 115.700 -0.036 0.000 2.536 181 S HA 0.831 5.322 4.470 0.035 0.000 0.287 181 S C -1.201 173.385 174.600 -0.022 0.000 1.101 181 S CA -0.485 57.804 58.200 0.148 0.000 0.950 181 S CB 2.042 65.470 63.200 0.379 0.000 1.056 181 S HN 1.020 nan 8.310 nan 0.000 0.481 182 S N 1.568 117.306 115.700 0.065 0.000 2.532 182 S HA 0.749 5.240 4.470 0.035 0.000 0.299 182 S C -1.112 173.663 174.600 0.292 0.000 1.105 182 S CA -0.353 57.944 58.200 0.161 0.000 1.018 182 S CB 1.442 64.785 63.200 0.238 0.000 1.021 182 S HN 0.848 nan 8.310 nan 0.000 0.483 183 T N 4.629 119.281 114.554 0.162 0.000 2.841 183 T HA 0.486 4.857 4.350 0.035 0.000 0.285 183 T C -1.237 173.340 174.700 -0.206 0.000 0.991 183 T CA -0.400 61.704 62.100 0.007 0.000 0.966 183 T CB 1.190 70.035 68.868 -0.038 0.000 0.962 183 T HN 0.550 nan 8.240 nan 0.000 0.438 184 L N 3.998 124.904 121.223 -0.528 0.000 2.295 184 L HA 0.546 4.907 4.340 0.035 0.000 0.281 184 L C -0.082 176.573 176.870 -0.359 0.000 1.018 184 L CA 0.070 54.526 54.840 -0.639 0.000 0.841 184 L CB 0.897 42.208 42.059 -1.247 0.000 1.218 184 L HN 0.574 nan 8.230 nan 0.000 0.424 185 T N 6.042 120.463 114.554 -0.223 0.000 2.889 185 T HA 0.683 5.055 4.350 0.035 0.000 0.291 185 T C -0.219 174.421 174.700 -0.100 0.000 0.995 185 T CA -0.171 61.842 62.100 -0.145 0.000 1.092 185 T CB 0.844 69.651 68.868 -0.101 0.000 0.954 185 T HN 0.472 nan 8.240 nan 0.000 0.506 186 L N 1.326 122.512 121.223 -0.061 0.000 2.403 186 L HA 0.544 4.905 4.340 0.035 0.000 0.253 186 L C 0.725 177.605 176.870 0.017 0.000 1.045 186 L CA -1.364 53.483 54.840 0.012 0.000 0.845 186 L CB 2.183 44.306 42.059 0.107 0.000 1.447 186 L HN 0.682 nan 8.230 nan 0.000 0.411 187 T N -3.037 111.547 114.554 0.049 0.000 2.766 187 T HA 0.094 4.465 4.350 0.035 0.000 0.295 187 T C 0.830 175.577 174.700 0.078 0.000 1.024 187 T CA -0.347 61.779 62.100 0.043 0.000 1.018 187 T CB 1.024 69.920 68.868 0.047 0.000 1.002 187 T HN 0.760 nan 8.240 nan 0.000 0.532 188 K N 0.166 120.603 120.400 0.062 0.000 2.097 188 K HA -0.169 4.172 4.320 0.035 0.000 0.205 188 K C 1.594 178.290 176.600 0.160 0.000 1.050 188 K CA 1.654 58.005 56.287 0.106 0.000 0.938 188 K CB -0.350 32.185 32.500 0.060 0.000 0.718 188 K HN 0.663 nan 8.250 nan 0.000 0.442 189 D N 0.829 121.287 120.400 0.097 0.000 2.084 189 D HA -0.181 4.480 4.640 0.035 0.000 0.194 189 D C 1.801 178.147 176.300 0.076 0.000 0.990 189 D CA 1.721 55.763 54.000 0.069 0.000 0.826 189 D CB 0.071 40.895 40.800 0.039 0.000 0.971 189 D HN 0.499 nan 8.370 nan 0.000 0.453 190 E N -0.906 119.359 120.200 0.108 0.000 2.268 190 E HA -0.225 4.146 4.350 0.035 0.000 0.195 190 E C 1.888 178.635 176.600 0.245 0.000 0.995 190 E CA 0.561 57.043 56.400 0.137 0.000 0.836 190 E CB -0.497 29.299 29.700 0.161 0.000 0.763 190 E HN 0.461 nan 8.360 nan 0.000 0.491 191 Y N 2.293 122.674 120.300 0.135 0.000 2.109 191 Y HA -0.113 4.458 4.550 0.036 0.000 0.285 191 Y C 1.830 177.833 175.900 0.172 0.000 1.131 191 Y CA 1.984 60.187 58.100 0.172 0.000 1.121 191 Y CB -0.151 38.332 38.460 0.038 0.000 0.987 191 Y HN -0.053 nan 8.280 nan 0.000 0.495 192 E N 0.153 120.350 120.200 -0.005 0.000 2.396 192 E HA -0.201 4.170 4.350 0.035 0.000 0.200 192 E C 1.257 177.782 176.600 -0.125 0.000 1.023 192 E CA 0.924 57.261 56.400 -0.104 0.000 0.857 192 E CB -0.178 29.537 29.700 0.024 0.000 0.775 192 E HN 0.528 nan 8.360 nan 0.000 0.525 193 R N 0.316 120.729 120.500 -0.144 0.000 2.702 193 R HA 0.133 4.494 4.340 0.035 0.000 0.314 193 R C -0.510 175.502 176.300 -0.480 0.000 1.152 193 R CA -0.055 55.887 56.100 -0.262 0.000 1.097 193 R CB 0.159 30.293 30.300 -0.277 0.000 1.343 193 R HN 0.003 nan 8.270 nan 0.000 0.575 194 H N -0.495 118.536 119.070 -0.066 0.000 3.085 194 H HA 0.117 4.694 4.556 0.035 0.000 0.356 194 H C -0.746 174.546 175.328 -0.059 0.000 1.178 194 H CA -0.840 55.148 56.048 -0.100 0.000 1.214 194 H CB 2.141 31.801 29.762 -0.170 0.000 1.881 194 H HN 0.041 nan 8.280 nan 0.000 0.538 195 N N 0.695 119.414 118.700 0.033 0.000 2.499 195 N HA -0.059 4.703 4.740 0.035 0.000 0.182 195 N C -0.084 175.440 175.510 0.023 0.000 1.034 195 N CA 0.479 53.558 53.050 0.049 0.000 0.882 195 N CB 0.631 39.129 38.487 0.019 0.000 1.125 195 N HN 0.495 nan 8.380 nan 0.000 0.436 196 S N -0.504 115.087 115.700 -0.181 0.000 2.508 196 S HA 0.449 4.940 4.470 0.035 0.000 0.284 196 S C -1.137 173.120 174.600 -0.571 0.000 1.192 196 S CA -0.598 57.446 58.200 -0.261 0.000 1.070 196 S CB 0.861 63.945 63.200 -0.193 0.000 1.004 196 S HN 0.154 nan 8.310 nan 0.000 0.493 197 Y N 0.521 120.538 120.300 -0.471 0.000 2.326 197 Y HA 0.457 5.028 4.550 0.035 0.000 0.329 197 Y C 0.213 175.976 175.900 -0.227 0.000 0.973 197 Y CA -0.625 57.252 58.100 -0.373 0.000 1.162 197 Y CB 2.374 40.474 38.460 -0.602 0.000 1.147 197 Y HN 0.679 nan 8.280 nan 0.000 0.456 198 T N 2.955 117.539 114.554 0.051 0.000 2.792 198 T HA 0.258 4.629 4.350 0.035 0.000 0.280 198 T C -1.042 173.600 174.700 -0.097 0.000 0.990 198 T CA -0.444 61.655 62.100 -0.001 0.000 0.960 198 T CB 0.685 69.516 68.868 -0.062 0.000 0.939 198 T HN 0.737 nan 8.240 nan 0.000 0.439 199 c N 4.885 123.321 118.600 -0.275 0.000 2.239 199 c HA 0.596 5.187 4.570 0.035 0.000 0.325 199 c C 0.097 173.958 174.090 -0.382 0.000 1.231 199 c CA -0.468 55.478 56.329 -0.639 0.000 1.652 199 c CB -1.079 41.048 42.510 -0.638 0.000 2.284 199 c HN 0.977 nan 8.230 nan 0.000 0.499 200 E N 3.892 123.869 120.200 -0.372 0.000 2.222 200 E HA 0.741 5.112 4.350 0.035 0.000 0.267 200 E C -0.972 175.506 176.600 -0.204 0.000 0.884 200 E CA -0.342 55.925 56.400 -0.222 0.000 0.764 200 E CB 1.859 31.470 29.700 -0.149 0.000 1.169 200 E HN 0.903 nan 8.360 nan 0.000 0.413 201 A N 2.757 125.485 122.820 -0.152 0.000 2.498 201 A HA 0.748 5.089 4.320 0.035 0.000 0.298 201 A C -1.040 176.499 177.584 -0.076 0.000 1.075 201 A CA -0.589 51.369 52.037 -0.131 0.000 0.714 201 A CB 2.263 21.161 19.000 -0.171 0.000 1.299 201 A HN 0.508 nan 8.150 nan 0.000 0.407 202 T N 1.546 116.070 114.554 -0.049 0.000 2.916 202 T HA 0.680 5.051 4.350 0.035 0.000 0.298 202 T C -1.181 173.551 174.700 0.052 0.000 1.031 202 T CA -0.279 61.819 62.100 -0.004 0.000 0.993 202 T CB 1.052 69.914 68.868 -0.010 0.000 1.045 202 T HN 0.763 nan 8.240 nan 0.000 0.454 203 H N 1.575 120.610 119.070 -0.058 0.000 3.086 203 H HA 0.381 4.959 4.556 0.036 0.000 0.353 203 H C -1.256 174.068 175.328 -0.008 0.000 1.134 203 H CA -0.829 55.191 56.048 -0.045 0.000 1.248 203 H CB 1.677 31.392 29.762 -0.078 0.000 1.878 203 H HN 0.372 nan 8.280 nan 0.000 0.527 204 K N 2.490 122.673 120.400 -0.362 0.000 2.383 204 K HA 0.202 4.543 4.320 0.035 0.000 0.286 204 K C -0.208 176.226 176.600 -0.276 0.000 1.051 204 K CA 1.039 57.185 56.287 -0.236 0.000 0.974 204 K CB 0.003 32.390 32.500 -0.188 0.000 0.968 204 K HN 0.837 nan 8.250 nan 0.000 0.475 205 T N 0.909 115.424 114.554 -0.065 0.000 5.270 205 T HA -0.029 4.343 4.350 0.035 0.000 0.275 205 T C -1.376 173.364 174.700 0.067 0.000 2.025 205 T CA 0.346 62.471 62.100 0.042 0.000 1.846 205 T CB -0.872 68.124 68.868 0.214 0.000 0.522 205 T HN 0.661 nan 8.240 nan 0.000 0.357 206 S N 0.021 115.745 115.700 0.040 0.000 2.543 206 S HA 0.516 5.007 4.470 0.035 0.000 0.271 206 S C 0.694 175.302 174.600 0.013 0.000 1.148 206 S CA -0.254 57.967 58.200 0.035 0.000 0.914 206 S CB 1.753 64.981 63.200 0.047 0.000 1.096 206 S HN 0.039 nan 8.310 nan 0.000 0.471 207 T N 1.328 115.888 114.554 0.009 0.000 2.951 207 T HA 0.113 4.484 4.350 0.035 0.000 0.268 207 T C 0.870 175.570 174.700 -0.001 0.000 1.073 207 T CA 1.122 63.223 62.100 0.002 0.000 1.134 207 T CB -0.399 68.470 68.868 0.002 0.000 0.884 207 T HN 0.965 nan 8.240 nan 0.000 0.479 208 S N 0.336 116.036 115.700 0.001 0.000 2.569 208 S HA 0.617 5.108 4.470 0.035 0.000 0.280 208 S C -3.349 171.246 174.600 -0.008 0.000 1.111 208 S CA -2.041 56.156 58.200 -0.006 0.000 0.887 208 S CB 1.702 64.898 63.200 -0.007 0.000 1.095 208 S HN -0.150 nan 8.310 nan 0.000 0.476 209 P HA 0.208 nan 4.420 nan 0.000 0.265 209 P C -0.750 176.530 177.300 -0.034 0.000 1.187 209 P CA 0.023 63.104 63.100 -0.030 0.000 0.766 209 P CB 0.153 31.828 31.700 -0.042 0.000 0.820 210 I N 2.104 122.647 120.570 -0.044 0.000 2.472 210 I HA 0.261 4.452 4.170 0.035 0.000 0.290 210 I C -0.075 175.998 176.117 -0.073 0.000 1.016 210 I CA -0.479 60.793 61.300 -0.047 0.000 1.348 210 I CB 1.012 38.982 38.000 -0.049 0.000 1.417 210 I HN -0.017 nan 8.210 nan 0.000 0.521 211 V N 6.200 126.075 119.914 -0.064 0.000 2.488 211 V HA 0.339 4.480 4.120 0.035 0.000 0.293 211 V C -0.275 175.781 176.094 -0.063 0.000 1.027 211 V CA -0.867 61.388 62.300 -0.076 0.000 0.862 211 V CB 1.668 33.455 31.823 -0.059 0.000 1.008 211 V HN 0.566 nan 8.190 nan 0.000 0.428 212 K N 2.350 122.701 120.400 -0.080 0.000 2.159 212 K HA 0.820 5.161 4.320 0.035 0.000 0.266 212 K C -0.358 176.230 176.600 -0.021 0.000 0.975 212 K CA -0.191 56.066 56.287 -0.051 0.000 0.865 212 K CB 2.104 34.559 32.500 -0.074 0.000 1.087 212 K HN 0.685 nan 8.250 nan 0.000 0.446 213 S N 1.918 117.638 115.700 0.034 0.000 2.638 213 S HA 0.832 5.323 4.470 0.035 0.000 0.274 213 S C -1.894 172.807 174.600 0.168 0.000 1.157 213 S CA -0.751 57.480 58.200 0.051 0.000 0.826 213 S CB 0.745 63.938 63.200 -0.012 0.000 1.139 213 S HN 0.456 nan 8.310 nan 0.000 0.474 214 F N 0.710 120.715 119.950 0.092 0.000 2.672 214 F HA 0.608 5.155 4.527 0.035 0.000 0.311 214 F C -1.443 174.446 175.800 0.150 0.000 1.113 214 F CA -1.004 57.051 58.000 0.093 0.000 0.996 214 F CB 0.560 39.607 39.000 0.077 0.000 1.286 214 F HN 0.394 nan 8.300 nan 0.000 0.441 215 N N 3.128 121.969 118.700 0.235 0.000 2.479 215 N HA 0.304 5.065 4.740 0.035 0.000 0.285 215 N C 0.853 176.585 175.510 0.370 0.000 1.075 215 N CA -0.616 52.534 53.050 0.167 0.000 0.967 215 N CB 2.184 40.738 38.487 0.113 0.000 1.137 215 N HN 0.947 nan 8.380 nan 0.000 0.472 216 R N 2.378 123.058 120.500 0.299 0.000 2.070 216 R HA -0.146 4.215 4.340 0.035 0.000 0.233 216 R C 1.296 177.709 176.300 0.187 0.000 1.137 216 R CA 1.576 57.855 56.100 0.299 0.000 0.945 216 R CB -0.148 30.191 30.300 0.064 0.000 0.845 216 R HN 0.651 nan 8.270 nan 0.000 0.430 217 N N 1.336 120.104 118.700 0.114 0.000 2.585 217 N HA -0.180 4.581 4.740 0.035 0.000 0.188 217 N C -0.827 174.733 175.510 0.082 0.000 1.102 217 N CA 1.066 54.164 53.050 0.079 0.000 0.920 217 N CB -0.038 38.478 38.487 0.049 0.000 0.963 217 N HN 0.594 nan 8.380 nan 0.000 0.447 218 E N -0.375 119.890 120.200 0.108 0.000 2.502 218 E HA 0.394 4.765 4.350 0.035 0.000 0.261 218 E C -0.893 175.764 176.600 0.094 0.000 0.974 218 E CA -0.919 55.532 56.400 0.086 0.000 0.795 218 E CB 0.251 29.995 29.700 0.074 0.000 1.385 218 E HN 0.045 nan 8.360 nan 0.000 0.400 219 C N 0.000 119.342 119.300 0.070 0.000 2.653 219 C HA 0.000 4.481 4.460 0.035 0.000 0.325 219 C CA 0.000 59.045 59.018 0.046 0.000 1.963 219 C CB 0.000 27.753 27.740 0.022 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568