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 3gf5_1_B DATA FIRST_RESID -2 DATA SEQUENCE PLGMATEEAI IRIPPYHYIH VLDQNSNVSR VEVGPKTYIR QDNERVLFAP DATA SEQUENCE VRMVTVPPRH YCIVANPVSR DAQSSVLFDV TGQVRLRHAD QEIRLAQDPF DATA SEQUENCE PLYPGELLEK DITPLQVVLP NTALHLKALL DFEDKNGDKV MAGDEWLFEG DATA SEQUENCE PGTYIPQKEV EVVEIIQATV IKQNQALRLR ARKECFDRDG KERVTGEEWL DATA SEQUENCE VRSVGAYLPA VFEEVLDLVD AVILTEKTAL HLRARQNFKD LRGVAHRTGE DATA SEQUENCE EWLVTVQDTE AHVPDVYEEV LGVVPITTLG PRHYCVILDP MGPDGKNQLG DATA SEQUENCE QKRVVKGEKS FFLQPGERLE RGIQDVYVLS EQQGLLLKAL QPLEEGXXXE DATA SEQUENCE RVAHQAGDRW LIRGPLEYVP SAKVEVVEER QAI 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 -2 P HA 0.000 nan 4.420 nan 0.000 0.216 -2 P C 0.000 177.293 177.300 -0.012 0.000 1.155 -2 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 -2 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 -1 L N 0.393 121.611 121.223 -0.009 0.000 2.417 -1 L HA 0.840 5.175 4.340 -0.009 0.000 0.268 -1 L C 0.927 177.792 176.870 -0.007 0.000 1.158 -1 L CA -0.124 54.711 54.840 -0.007 0.000 0.819 -1 L CB 0.512 nan 42.059 nan 0.000 1.112 -1 L HN 0.754 nan 8.230 nan 0.000 0.458 0 G N 2.783 111.581 108.800 -0.004 0.000 2.403 0 G HA2 0.526 4.481 3.960 -0.009 0.000 0.259 0 G HA3 0.526 4.481 3.960 -0.009 0.000 0.259 0 G C 0.236 175.138 174.900 0.004 0.000 1.244 0 G CA -0.588 44.511 45.100 -0.001 0.000 0.849 0 G HN 0.722 nan 8.290 nan 0.000 0.532 1 M N 1.252 120.856 119.600 0.008 0.000 2.247 1 M HA 0.372 4.847 4.480 -0.009 0.000 0.326 1 M C 0.740 177.050 176.300 0.016 0.000 1.134 1 M CA -0.733 54.573 55.300 0.010 0.000 1.136 1 M CB 1.248 33.854 32.600 0.010 0.000 1.454 1 M HN 0.538 nan 8.290 nan 0.000 0.467 2 A N 1.525 124.352 122.820 0.012 0.000 2.409 2 A HA 0.407 4.722 4.320 -0.009 0.000 0.262 2 A C 1.073 178.667 177.584 0.016 0.000 1.113 2 A CA -0.019 52.026 52.037 0.013 0.000 0.790 2 A CB -0.109 18.896 19.000 0.009 0.000 1.046 2 A HN 0.968 nan 8.150 nan 0.000 0.496 3 T N -0.495 114.070 114.554 0.019 0.000 3.034 3 T HA 0.134 4.479 4.350 -0.009 0.000 0.248 3 T C 0.463 175.174 174.700 0.019 0.000 1.040 3 T CA 0.572 62.681 62.100 0.015 0.000 1.107 3 T CB -0.202 68.677 68.868 0.017 0.000 0.932 3 T HN 0.643 nan 8.240 nan 0.000 0.474 4 E N 2.411 122.622 120.200 0.018 0.000 1.979 4 E HA 0.190 4.535 4.350 -0.009 0.000 0.285 4 E C -0.442 176.168 176.600 0.016 0.000 1.188 4 E CA -0.097 56.314 56.400 0.019 0.000 1.214 4 E CB 0.211 29.919 29.700 0.015 0.000 1.210 4 E HN 0.518 nan 8.360 nan 0.000 0.477 5 E N 0.179 120.392 120.200 0.022 0.000 2.244 5 E HA 0.302 4.647 4.350 -0.009 0.000 0.266 5 E C 0.423 177.030 176.600 0.012 0.000 0.914 5 E CA -0.488 55.921 56.400 0.016 0.000 0.794 5 E CB 1.856 31.568 29.700 0.019 0.000 1.210 5 E HN 0.311 nan 8.360 nan 0.000 0.414 6 A N 2.498 125.315 122.820 -0.006 0.000 1.929 6 A HA 0.033 4.347 4.320 -0.009 0.000 0.216 6 A C 0.988 178.547 177.584 -0.042 0.000 1.176 6 A CA 0.973 52.993 52.037 -0.028 0.000 0.628 6 A CB 0.011 18.993 19.000 -0.031 0.000 0.816 6 A HN 0.524 nan 8.150 nan 0.000 0.444 7 I N 0.949 121.508 120.570 -0.017 0.000 2.439 7 I HA 0.327 4.492 4.170 -0.009 0.000 0.285 7 I C -1.246 174.891 176.117 0.033 0.000 1.021 7 I CA -0.417 60.876 61.300 -0.011 0.000 1.091 7 I CB 1.916 39.904 38.000 -0.019 0.000 1.242 7 I HN 0.008 nan 8.210 nan 0.000 0.439 8 I N 5.786 126.413 120.570 0.095 0.000 2.354 8 I HA 0.287 4.452 4.170 -0.009 0.000 0.286 8 I C 0.168 176.336 176.117 0.085 0.000 1.007 8 I CA -0.680 60.680 61.300 0.099 0.000 1.167 8 I CB 1.370 39.457 38.000 0.145 0.000 1.320 8 I HN 0.547 nan 8.210 nan 0.000 0.458 9 R N 7.713 128.231 120.500 0.030 0.000 2.288 9 R HA 0.339 4.674 4.340 -0.009 0.000 0.330 9 R C -0.776 175.515 176.300 -0.014 0.000 1.069 9 R CA 0.111 56.217 56.100 0.010 0.000 0.941 9 R CB -0.168 30.125 30.300 -0.012 0.000 0.998 9 R HN 0.501 nan 8.270 nan 0.000 0.452 10 I N 8.764 129.334 120.570 -0.000 0.000 2.291 10 I HA 0.293 4.458 4.170 -0.009 0.000 0.290 10 I C -1.871 174.226 176.117 -0.033 0.000 1.050 10 I CA -2.347 58.942 61.300 -0.018 0.000 1.245 10 I CB 1.449 39.453 38.000 0.007 0.000 1.405 10 I HN 0.465 nan 8.210 nan 0.000 0.478 11 P HA 0.208 nan 4.420 nan 0.000 0.273 11 P C -2.515 174.810 177.300 0.043 0.000 1.250 11 P CA -1.431 61.608 63.100 -0.102 0.000 0.793 11 P CB -0.321 31.185 31.700 -0.324 0.000 1.011 12 P HA -0.046 nan 4.420 nan 0.000 0.265 12 P C -0.542 176.879 177.300 0.201 0.000 1.187 12 P CA 0.622 63.707 63.100 -0.026 0.000 0.766 12 P CB -0.359 31.327 31.700 -0.024 0.000 0.820 13 Y N -1.600 118.784 120.300 0.139 0.000 4.324 13 Y HA -0.270 4.275 4.550 -0.009 0.000 0.224 13 Y C 0.552 176.449 175.900 -0.005 0.000 1.113 13 Y CA 1.013 59.148 58.100 0.058 0.000 1.887 13 Y CB -3.088 35.369 38.460 -0.005 0.000 1.602 13 Y HN 0.541 nan 8.280 nan 0.000 0.654 14 H N -1.199 117.952 119.070 0.134 0.000 2.797 14 H HA 0.773 5.324 4.556 -0.009 0.000 0.362 14 H C -0.215 175.226 175.328 0.188 0.000 1.183 14 H CA -0.641 55.483 56.048 0.126 0.000 1.197 14 H CB 1.482 31.263 29.762 0.032 0.000 1.835 14 H HN 0.113 nan 8.280 nan 0.000 0.567 15 Y N -1.017 119.353 120.300 0.115 0.000 2.689 15 Y HA 0.620 5.165 4.550 -0.009 0.000 0.333 15 Y C -1.664 174.262 175.900 0.042 0.000 1.208 15 Y CA -1.407 56.715 58.100 0.037 0.000 1.055 15 Y CB 1.206 39.669 38.460 0.004 0.000 1.304 15 Y HN 0.691 nan 8.280 nan 0.000 0.455 16 I N -1.196 119.340 120.570 -0.058 0.000 3.095 16 I HA 0.634 4.798 4.170 -0.009 0.000 0.310 16 I C -1.712 174.236 176.117 -0.281 0.000 1.196 16 I CA -1.074 59.985 61.300 -0.402 0.000 0.985 16 I CB 2.945 40.677 38.000 -0.447 0.000 1.250 16 I HN 0.894 nan 8.210 nan 0.000 0.446 17 H N 2.167 120.730 119.070 -0.845 0.000 2.457 17 H HA 0.703 5.253 4.556 -0.009 0.000 0.335 17 H C -0.994 174.083 175.328 -0.418 0.000 1.115 17 H CA -1.080 54.708 56.048 -0.434 0.000 1.219 17 H CB 2.463 32.084 29.762 -0.235 0.000 1.471 17 H HN 0.354 nan 8.280 nan 0.000 0.491 18 V N 3.903 123.751 119.914 -0.109 0.000 2.604 18 V HA 0.131 4.246 4.120 -0.009 0.000 0.305 18 V C -0.742 175.340 176.094 -0.021 0.000 1.043 18 V CA -0.813 61.430 62.300 -0.096 0.000 0.888 18 V CB 2.119 33.877 31.823 -0.107 0.000 0.995 18 V HN 0.410 nan 8.190 nan 0.000 0.429 19 L N 3.694 124.918 121.223 0.001 0.000 2.280 19 L HA 0.589 4.923 4.340 -0.009 0.000 0.287 19 L C -0.244 176.644 176.870 0.030 0.000 1.023 19 L CA -0.068 54.784 54.840 0.021 0.000 0.819 19 L CB 1.126 43.200 42.059 0.027 0.000 1.212 19 L HN 0.728 nan 8.230 nan 0.000 0.420 20 D N 2.911 123.330 120.400 0.031 0.000 2.342 20 D HA 0.062 4.696 4.640 -0.009 0.000 0.260 20 D C 0.808 177.123 176.300 0.025 0.000 1.278 20 D CA 0.465 54.483 54.000 0.030 0.000 0.910 20 D CB 0.940 41.756 40.800 0.026 0.000 1.079 20 D HN 0.678 nan 8.370 nan 0.000 0.496 21 Q N 2.266 122.080 119.800 0.024 0.000 2.369 21 Q HA -0.073 4.262 4.340 -0.009 0.000 0.206 21 Q C 1.164 177.174 176.000 0.018 0.000 0.963 21 Q CA 0.816 56.631 55.803 0.021 0.000 0.894 21 Q CB 0.130 28.880 28.738 0.020 0.000 0.965 21 Q HN 0.613 nan 8.270 nan 0.000 0.475 22 N N -0.219 118.490 118.700 0.016 0.000 2.148 22 N HA -0.109 4.626 4.740 -0.009 0.000 0.186 22 N C 1.731 177.249 175.510 0.013 0.000 1.031 22 N CA 1.312 54.369 53.050 0.012 0.000 0.848 22 N CB 0.078 38.570 38.487 0.009 0.000 1.005 22 N HN 0.119 nan 8.380 nan 0.000 0.427 23 S N 0.041 115.749 115.700 0.014 0.000 2.524 23 S HA 0.048 4.513 4.470 -0.009 0.000 0.216 23 S C 0.831 175.443 174.600 0.020 0.000 0.987 23 S CA -0.031 58.178 58.200 0.015 0.000 0.909 23 S CB 0.159 63.367 63.200 0.013 0.000 0.781 23 S HN 0.249 nan 8.310 nan 0.000 0.521 24 N N 0.404 119.117 118.700 0.022 0.000 2.741 24 N HA -0.140 4.595 4.740 -0.009 0.000 0.250 24 N C -0.910 174.619 175.510 0.031 0.000 1.115 24 N CA 0.749 53.815 53.050 0.026 0.000 0.724 24 N CB -1.863 36.639 38.487 0.025 0.000 1.090 24 N HN 0.401 nan 8.380 nan 0.000 0.558 25 V N 1.064 120.996 119.914 0.031 0.000 2.383 25 V HA 0.327 4.441 4.120 -0.009 0.000 0.275 25 V C 0.622 176.737 176.094 0.035 0.000 1.036 25 V CA -0.471 61.851 62.300 0.037 0.000 0.889 25 V CB 1.635 33.479 31.823 0.035 0.000 0.985 25 V HN 0.206 nan 8.190 nan 0.000 0.459 26 S N 5.863 121.584 115.700 0.035 0.000 2.562 26 S HA 0.688 5.153 4.470 -0.009 0.000 0.275 26 S C -0.017 174.589 174.600 0.010 0.000 1.281 26 S CA -0.683 57.523 58.200 0.009 0.000 1.045 26 S CB 0.701 63.896 63.200 -0.009 0.000 0.962 26 S HN 0.874 nan 8.310 nan 0.000 0.503 27 R N 0.195 120.686 120.500 -0.015 0.000 2.740 27 R HA 0.710 5.045 4.340 -0.009 0.000 0.273 27 R C -1.375 174.912 176.300 -0.021 0.000 0.998 27 R CA -0.886 55.226 56.100 0.020 0.000 0.900 27 R CB 0.943 31.278 30.300 0.058 0.000 1.223 27 R HN 0.398 nan 8.270 nan 0.000 0.466 28 V N 1.263 121.184 119.914 0.011 0.000 2.732 28 V HA 0.287 4.402 4.120 -0.009 0.000 0.297 28 V C -0.575 175.529 176.094 0.016 0.000 1.060 28 V CA 0.011 62.354 62.300 0.073 0.000 1.038 28 V CB 1.368 33.119 31.823 -0.121 0.000 1.003 28 V HN 0.778 nan 8.190 nan 0.000 0.481 29 E N 4.229 124.426 120.200 -0.004 0.000 2.191 29 E HA 0.422 4.767 4.350 -0.009 0.000 0.263 29 E C -1.305 175.295 176.600 -0.001 0.000 0.881 29 E CA -0.362 55.998 56.400 -0.066 0.000 0.757 29 E CB 2.027 31.561 29.700 -0.276 0.000 1.147 29 E HN 0.491 nan 8.360 nan 0.000 0.414 30 V N 2.227 122.151 119.914 0.017 0.000 2.435 30 V HA 0.487 4.601 4.120 -0.009 0.000 0.290 30 V C 0.773 176.884 176.094 0.028 0.000 1.030 30 V CA -0.548 61.778 62.300 0.043 0.000 0.881 30 V CB 1.834 33.664 31.823 0.011 0.000 0.983 30 V HN 0.726 nan 8.190 nan 0.000 0.445 31 G N 5.566 114.391 108.800 0.043 0.000 2.572 31 G HA2 0.493 4.448 3.960 -0.009 0.000 0.261 31 G HA3 0.493 4.448 3.960 -0.009 0.000 0.261 31 G C -2.562 172.307 174.900 -0.053 0.000 1.197 31 G CA -0.975 44.133 45.100 0.012 0.000 0.870 31 G HN 0.571 nan 8.290 nan 0.000 0.548 32 P HA 0.318 nan 4.420 nan 0.000 0.287 32 P C -0.962 176.336 177.300 -0.004 0.000 1.281 32 P CA -0.235 62.847 63.100 -0.030 0.000 0.781 32 P CB 1.073 32.748 31.700 -0.042 0.000 0.903 33 K N 0.180 120.590 120.400 0.016 0.000 2.578 33 K HA 0.437 4.751 4.320 -0.009 0.000 0.269 33 K C -1.228 175.405 176.600 0.056 0.000 0.941 33 K CA -0.768 55.542 56.287 0.038 0.000 0.847 33 K CB 0.492 33.030 32.500 0.063 0.000 1.397 33 K HN 0.053 nan 8.250 nan 0.000 0.422 34 T N 2.733 117.316 114.554 0.048 0.000 2.782 34 T HA 0.082 4.426 4.350 -0.009 0.000 0.298 34 T C -1.190 173.557 174.700 0.079 0.000 0.944 34 T CA -0.142 61.987 62.100 0.049 0.000 1.001 34 T CB -0.505 68.371 68.868 0.014 0.000 0.932 34 T HN 0.428 nan 8.240 nan 0.000 0.524 35 Y N 4.873 125.161 120.300 -0.020 0.000 2.383 35 Y HA 0.491 5.036 4.550 -0.009 0.000 0.344 35 Y C -0.638 175.250 175.900 -0.020 0.000 0.986 35 Y CA -1.499 56.590 58.100 -0.019 0.000 1.175 35 Y CB 0.148 38.596 38.460 -0.021 0.000 1.152 35 Y HN 0.471 nan 8.280 nan 0.000 0.511 36 I N 7.329 127.561 120.570 -0.562 0.000 2.304 36 I HA 0.301 4.466 4.170 -0.009 0.000 0.291 36 I C -0.136 175.513 176.117 -0.780 0.000 1.018 36 I CA -0.420 60.590 61.300 -0.484 0.000 1.260 36 I CB 0.929 38.771 38.000 -0.263 0.000 1.390 36 I HN 0.580 nan 8.210 nan 0.000 0.475 37 R N 5.862 126.026 120.500 -0.559 0.000 2.441 37 R HA 0.443 4.778 4.340 -0.009 0.000 0.284 37 R C -0.524 175.665 176.300 -0.185 0.000 1.070 37 R CA -0.661 55.216 56.100 -0.371 0.000 1.047 37 R CB 0.865 31.154 30.300 -0.019 0.000 1.016 37 R HN 0.420 nan 8.270 nan 0.000 0.477 38 Q N 1.415 121.150 119.800 -0.109 0.000 2.171 38 Q HA 0.213 4.548 4.340 -0.009 0.000 0.217 38 Q C -0.565 175.419 176.000 -0.026 0.000 0.995 38 Q CA -0.581 55.184 55.803 -0.063 0.000 0.979 38 Q CB 0.664 29.377 28.738 -0.042 0.000 1.152 38 Q HN 0.643 nan 8.270 nan 0.000 0.525 39 D N 1.450 121.837 120.400 -0.020 0.000 2.362 39 D HA 0.040 4.675 4.640 -0.009 0.000 0.242 39 D C 0.152 176.453 176.300 0.002 0.000 1.132 39 D CA 0.134 54.129 54.000 -0.009 0.000 0.907 39 D CB 0.322 41.116 40.800 -0.010 0.000 1.195 39 D HN 0.370 nan 8.370 nan 0.000 0.429 40 N N 1.068 119.772 118.700 0.006 0.000 2.721 40 N HA -0.237 4.498 4.740 -0.009 0.000 0.249 40 N C -0.540 174.982 175.510 0.021 0.000 1.072 40 N CA 0.931 53.989 53.050 0.012 0.000 0.710 40 N CB -0.852 37.640 38.487 0.009 0.000 0.993 40 N HN 0.596 nan 8.380 nan 0.000 0.547 41 E N -0.089 120.128 120.200 0.028 0.000 2.256 41 E HA 0.453 4.798 4.350 -0.009 0.000 0.268 41 E C -0.609 176.022 176.600 0.051 0.000 0.877 41 E CA -0.585 55.843 56.400 0.048 0.000 0.757 41 E CB 2.188 31.931 29.700 0.072 0.000 1.183 41 E HN 0.133 nan 8.360 nan 0.000 0.418 42 R N 3.019 123.547 120.500 0.047 0.000 2.476 42 R HA 0.355 4.690 4.340 -0.009 0.000 0.305 42 R C -1.242 175.066 176.300 0.012 0.000 0.965 42 R CA -0.604 55.516 56.100 0.033 0.000 0.867 42 R CB 1.423 31.738 30.300 0.025 0.000 1.176 42 R HN 0.257 nan 8.270 nan 0.000 0.447 43 V N 6.434 126.352 119.914 0.005 0.000 2.508 43 V HA 0.025 4.140 4.120 -0.009 0.000 0.281 43 V C 0.948 176.984 176.094 -0.096 0.000 1.041 43 V CA -0.081 62.175 62.300 -0.073 0.000 1.016 43 V CB 1.199 32.993 31.823 -0.047 0.000 0.984 43 V HN 0.780 nan 8.190 nan 0.000 0.478 44 L N 5.676 126.776 121.223 -0.205 0.000 2.307 44 L HA 0.319 4.654 4.340 -0.009 0.000 0.211 44 L C 0.234 177.109 176.870 0.009 0.000 1.099 44 L CA 1.257 56.038 54.840 -0.098 0.000 0.816 44 L CB -0.474 41.558 42.059 -0.044 0.000 0.952 44 L HN 0.780 nan 8.230 nan 0.000 0.455 45 F N -4.114 115.808 119.950 -0.046 0.000 2.703 45 F HA 0.722 5.244 4.527 -0.009 0.000 0.308 45 F C -0.129 175.607 175.800 -0.106 0.000 1.126 45 F CA -1.823 56.129 58.000 -0.081 0.000 0.959 45 F CB 0.123 39.051 39.000 -0.120 0.000 1.297 45 F HN -0.265 nan 8.300 nan 0.000 0.441 46 A N 1.133 124.030 122.820 0.127 0.000 2.386 46 A HA 0.632 4.947 4.320 -0.009 0.000 0.246 46 A C -2.563 175.063 177.584 0.070 0.000 1.089 46 A CA -1.428 50.635 52.037 0.043 0.000 0.790 46 A CB -0.715 18.303 19.000 0.030 0.000 1.042 46 A HN 0.585 nan 8.150 nan 0.000 0.497 47 P HA 0.178 nan 4.420 nan 0.000 0.261 47 P C -0.828 176.493 177.300 0.036 0.000 1.173 47 P CA 0.425 63.523 63.100 -0.002 0.000 0.760 47 P CB 0.308 31.994 31.700 -0.023 0.000 0.783 48 V N 4.795 124.649 119.914 -0.099 0.000 2.769 48 V HA 0.369 4.484 4.120 -0.009 0.000 0.312 48 V C 0.698 176.671 176.094 -0.202 0.000 1.061 48 V CA -1.013 61.176 62.300 -0.185 0.000 0.931 48 V CB 2.040 33.590 31.823 -0.454 0.000 1.010 48 V HN 0.438 nan 8.190 nan 0.000 0.433 49 R N 2.457 122.817 120.500 -0.233 0.000 2.623 49 R HA 0.240 4.574 4.340 -0.009 0.000 0.271 49 R C -0.043 176.214 176.300 -0.072 0.000 1.043 49 R CA 0.069 55.926 56.100 -0.404 0.000 1.083 49 R CB 0.306 30.411 30.300 -0.325 0.000 0.974 49 R HN 0.616 nan 8.270 nan 0.000 0.436 50 M N 1.611 121.189 119.600 -0.037 0.000 2.232 50 M HA 0.045 4.520 4.480 -0.009 0.000 0.321 50 M C 0.109 176.264 176.300 -0.241 0.000 1.101 50 M CA -0.055 55.225 55.300 -0.034 0.000 1.181 50 M CB 0.739 33.314 32.600 -0.043 0.000 1.432 50 M HN 0.162 nan 8.290 nan 0.000 0.457 51 V N 1.968 121.584 119.914 -0.498 0.000 2.508 51 V HA 0.118 4.233 4.120 -0.009 0.000 0.281 51 V C 0.179 175.863 176.094 -0.684 0.000 1.041 51 V CA 0.024 61.950 62.300 -0.624 0.000 1.016 51 V CB 0.742 32.068 31.823 -0.828 0.000 0.984 51 V HN 0.791 nan 8.190 nan 0.000 0.478 52 T N 5.045 119.375 114.554 -0.374 0.000 2.809 52 T HA 0.401 4.745 4.350 -0.009 0.000 0.296 52 T C -0.258 174.340 174.700 -0.171 0.000 1.015 52 T CA -0.279 61.666 62.100 -0.260 0.000 0.954 52 T CB 1.168 69.903 68.868 -0.222 0.000 0.950 52 T HN 0.356 nan 8.240 nan 0.000 0.450 53 V N 7.916 127.785 119.914 -0.074 0.000 2.348 53 V HA 0.332 4.446 4.120 -0.009 0.000 0.270 53 V C -1.787 174.297 176.094 -0.017 0.000 1.037 53 V CA -1.816 60.482 62.300 -0.003 0.000 0.872 53 V CB 0.601 32.505 31.823 0.134 0.000 1.002 53 V HN 0.660 nan 8.190 nan 0.000 0.464 54 P HA 0.383 nan 4.420 nan 0.000 0.277 54 P C -2.799 174.533 177.300 0.054 0.000 1.271 54 P CA -2.127 60.916 63.100 -0.094 0.000 0.795 54 P CB -0.053 31.487 31.700 -0.267 0.000 1.101 55 P HA 0.120 nan 4.420 nan 0.000 0.268 55 P C 0.002 177.467 177.300 0.274 0.000 1.208 55 P CA 0.262 63.444 63.100 0.136 0.000 0.777 55 P CB -0.015 31.735 31.700 0.084 0.000 0.875 56 R N -1.902 118.696 120.500 0.163 0.000 3.953 56 R HA -0.212 4.123 4.340 -0.009 0.000 0.340 56 R C -0.150 176.115 176.300 -0.059 0.000 1.195 56 R CA 1.016 57.154 56.100 0.062 0.000 0.929 56 R CB -2.571 27.735 30.300 0.011 0.000 1.402 56 R HN 0.690 nan 8.270 nan 0.000 0.540 57 H N -1.570 117.541 119.070 0.068 0.000 2.855 57 H HA 0.693 5.244 4.556 -0.009 0.000 0.363 57 H C -0.416 175.009 175.328 0.162 0.000 1.185 57 H CA -0.302 55.794 56.048 0.080 0.000 1.174 57 H CB 1.096 30.859 29.762 0.002 0.000 1.857 57 H HN 0.178 nan 8.280 nan 0.000 0.565 58 Y N -1.448 118.921 120.300 0.114 0.000 2.655 58 Y HA 0.656 5.200 4.550 -0.009 0.000 0.336 58 Y C -1.156 174.787 175.900 0.072 0.000 1.154 58 Y CA -1.492 56.646 58.100 0.063 0.000 1.055 58 Y CB 0.814 39.270 38.460 -0.007 0.000 1.295 58 Y HN 0.955 nan 8.280 nan 0.000 0.465 59 C N 0.998 120.357 119.300 0.098 0.000 3.171 59 C HA 0.878 5.333 4.460 -0.009 0.000 0.308 59 C C -1.087 174.007 174.990 0.174 0.000 1.334 59 C CA -1.087 57.936 59.018 0.009 0.000 1.473 59 C CB 1.191 28.974 27.740 0.071 0.000 1.866 59 C HN 0.939 nan 8.230 nan 0.000 0.465 60 I N 1.908 122.548 120.570 0.116 0.000 2.433 60 I HA 0.554 4.719 4.170 -0.009 0.000 0.292 60 I C -0.652 175.512 176.117 0.079 0.000 1.001 60 I CA -0.619 60.750 61.300 0.115 0.000 1.119 60 I CB 1.947 40.016 38.000 0.116 0.000 1.289 60 I HN 0.554 nan 8.210 nan 0.000 0.438 61 V N 5.328 125.275 119.914 0.056 0.000 2.417 61 V HA 0.581 4.696 4.120 -0.009 0.000 0.291 61 V C 0.420 176.530 176.094 0.026 0.000 1.024 61 V CA -0.570 61.761 62.300 0.050 0.000 0.861 61 V CB 1.575 33.416 31.823 0.030 0.000 0.985 61 V HN 0.846 nan 8.190 nan 0.000 0.436 62 A N 4.065 126.907 122.820 0.038 0.000 2.316 62 A HA 0.590 4.905 4.320 -0.009 0.000 0.284 62 A C 0.695 178.296 177.584 0.028 0.000 1.115 62 A CA -0.436 51.619 52.037 0.030 0.000 0.812 62 A CB 0.001 19.024 19.000 0.040 0.000 1.064 62 A HN 1.024 nan 8.150 nan 0.000 0.489 63 N N -0.405 118.304 118.700 0.014 0.000 2.714 63 N HA -0.108 4.627 4.740 -0.009 0.000 0.253 63 N C -2.625 172.852 175.510 -0.054 0.000 1.024 63 N CA 1.068 54.113 53.050 -0.007 0.000 0.726 63 N CB -1.656 36.866 38.487 0.057 0.000 0.908 63 N HN 0.550 nan 8.380 nan 0.000 0.542 64 P HA 0.080 nan 4.420 nan 0.000 0.272 64 P C 0.565 177.765 177.300 -0.168 0.000 1.223 64 P CA -0.357 62.681 63.100 -0.103 0.000 0.784 64 P CB 0.713 32.348 31.700 -0.107 0.000 0.923 65 V N 0.167 119.959 119.914 -0.204 0.000 2.673 65 V HA 0.121 4.236 4.120 -0.009 0.000 0.303 65 V C 0.388 176.311 176.094 -0.285 0.000 1.046 65 V CA -0.139 61.975 62.300 -0.310 0.000 1.126 65 V CB -0.692 30.830 31.823 -0.502 0.000 0.934 65 V HN 0.465 nan 8.190 nan 0.000 0.487 66 S N 5.175 120.700 115.700 -0.291 0.000 2.580 66 S HA 0.573 5.038 4.470 -0.009 0.000 0.274 66 S C 0.045 174.491 174.600 -0.256 0.000 1.329 66 S CA -0.621 57.437 58.200 -0.237 0.000 1.036 66 S CB 0.484 63.560 63.200 -0.208 0.000 0.919 66 S HN 0.835 nan 8.310 nan 0.000 0.515 67 R N 1.141 121.525 120.500 -0.192 0.000 2.673 67 R HA 0.324 4.659 4.340 -0.009 0.000 0.281 67 R C -0.962 175.268 176.300 -0.117 0.000 0.991 67 R CA -0.906 55.091 56.100 -0.172 0.000 0.896 67 R CB 1.392 31.596 30.300 -0.160 0.000 1.201 67 R HN 0.713 nan 8.270 nan 0.000 0.457 68 D N 1.390 121.733 120.400 -0.096 0.000 2.398 68 D HA 0.122 4.757 4.640 -0.009 0.000 0.264 68 D C 1.088 177.359 176.300 -0.049 0.000 1.263 68 D CA -0.230 53.733 54.000 -0.062 0.000 1.037 68 D CB 0.191 40.965 40.800 -0.043 0.000 1.101 68 D HN 0.432 nan 8.370 nan 0.000 0.551 69 A N -0.622 122.178 122.820 -0.034 0.000 1.927 69 A HA -0.276 4.039 4.320 -0.009 0.000 0.220 69 A C 1.926 179.495 177.584 -0.025 0.000 1.185 69 A CA 1.914 53.935 52.037 -0.026 0.000 0.639 69 A CB -0.956 18.034 19.000 -0.017 0.000 0.820 69 A HN 0.652 nan 8.150 nan 0.000 0.451 70 Q N -1.000 118.787 119.800 -0.022 0.000 2.228 70 Q HA 0.278 4.613 4.340 -0.009 0.000 0.211 70 Q C 0.390 176.376 176.000 -0.023 0.000 0.890 70 Q CA 0.392 56.185 55.803 -0.017 0.000 0.953 70 Q CB 0.320 29.053 28.738 -0.007 0.000 1.053 70 Q HN 0.548 nan 8.270 nan 0.000 0.471 71 S N -0.006 115.671 115.700 -0.039 0.000 3.635 71 S HA -0.145 4.320 4.470 -0.009 0.000 0.328 71 S C -0.364 174.203 174.600 -0.056 0.000 1.135 71 S CA 0.255 58.423 58.200 -0.053 0.000 0.942 71 S CB -1.063 62.112 63.200 -0.041 0.000 0.930 71 S HN 0.459 nan 8.310 nan 0.000 0.512 72 S N 0.613 116.279 115.700 -0.056 0.000 2.565 72 S HA 0.572 5.037 4.470 -0.009 0.000 0.290 72 S C 0.238 174.760 174.600 -0.130 0.000 1.150 72 S CA -0.581 57.586 58.200 -0.055 0.000 1.058 72 S CB 1.874 65.070 63.200 -0.007 0.000 1.032 72 S HN 0.381 nan 8.310 nan 0.000 0.510 73 V N 4.260 124.059 119.914 -0.191 0.000 2.479 73 V HA 0.107 4.221 4.120 -0.009 0.000 0.281 73 V C 0.354 176.105 176.094 -0.571 0.000 1.031 73 V CA 0.005 62.047 62.300 -0.430 0.000 1.038 73 V CB -0.292 31.176 31.823 -0.592 0.000 0.981 73 V HN 0.648 nan 8.190 nan 0.000 0.478 74 L N 5.269 126.166 121.223 -0.543 0.000 2.475 74 L HA 0.543 4.878 4.340 -0.009 0.000 0.253 74 L C -0.563 175.841 176.870 -0.777 0.000 1.198 74 L CA -0.037 54.544 54.840 -0.431 0.000 0.814 74 L CB 0.538 42.458 42.059 -0.232 0.000 1.134 74 L HN 0.442 nan 8.230 nan 0.000 0.478 75 F N -1.329 118.589 119.950 -0.053 0.000 2.591 75 F HA 0.297 4.819 4.527 -0.009 0.000 0.309 75 F C 0.203 175.992 175.800 -0.019 0.000 1.098 75 F CA -0.997 56.982 58.000 -0.034 0.000 0.937 75 F CB 1.296 40.285 39.000 -0.018 0.000 1.250 75 F HN 0.389 nan 8.300 nan 0.000 0.447 76 D N 0.932 121.434 120.400 0.170 0.000 2.352 76 D HA 0.060 4.695 4.640 -0.009 0.000 0.238 76 D C 1.530 177.890 176.300 0.100 0.000 1.286 76 D CA 0.364 54.427 54.000 0.105 0.000 0.923 76 D CB 1.371 42.225 40.800 0.090 0.000 1.146 76 D HN 0.471 nan 8.370 nan 0.000 0.471 77 V N -0.964 118.989 119.914 0.065 0.000 2.568 77 V HA -0.208 3.907 4.120 -0.009 0.000 0.253 77 V C 2.124 178.243 176.094 0.042 0.000 1.072 77 V CA 2.144 64.473 62.300 0.047 0.000 1.084 77 V CB -1.028 30.816 31.823 0.034 0.000 0.676 77 V HN 0.614 nan 8.190 nan 0.000 0.469 78 T N -0.454 114.130 114.554 0.050 0.000 2.857 78 T HA 0.232 4.577 4.350 -0.009 0.000 0.266 78 T C 1.590 176.315 174.700 0.042 0.000 1.048 78 T CA 2.392 64.517 62.100 0.043 0.000 1.139 78 T CB -0.340 68.556 68.868 0.047 0.000 0.874 78 T HN 1.417 nan 8.240 nan 0.000 0.455 79 G N 0.220 109.063 108.800 0.071 0.000 2.255 79 G HA2 -0.169 3.786 3.960 -0.009 0.000 0.196 79 G HA3 -0.169 3.786 3.960 -0.009 0.000 0.196 79 G C -0.003 174.995 174.900 0.165 0.000 0.998 79 G CA 0.237 45.371 45.100 0.056 0.000 0.656 79 G HN 0.755 nan 8.290 nan 0.000 0.490 80 Q N 1.747 121.645 119.800 0.163 0.000 2.337 80 Q HA 0.469 4.804 4.340 -0.009 0.000 0.270 80 Q C 1.086 177.231 176.000 0.242 0.000 1.002 80 Q CA 0.290 56.202 55.803 0.182 0.000 0.888 80 Q CB 1.162 29.968 28.738 0.113 0.000 1.222 80 Q HN 1.241 nan 8.270 nan 0.000 0.400 81 V N 2.929 122.979 119.914 0.227 0.000 2.539 81 V HA 0.107 4.221 4.120 -0.009 0.000 0.300 81 V C 0.034 176.069 176.094 -0.097 0.000 1.019 81 V CA -0.021 62.244 62.300 -0.058 0.000 1.160 81 V CB -0.127 31.626 31.823 -0.117 0.000 0.901 81 V HN 0.711 nan 8.190 nan 0.000 0.481 82 R N 4.597 124.989 120.500 -0.180 0.000 2.410 82 R HA 0.747 5.082 4.340 -0.009 0.000 0.288 82 R C -0.581 175.562 176.300 -0.262 0.000 1.051 82 R CA -0.539 55.472 56.100 -0.148 0.000 1.021 82 R CB 1.100 31.336 30.300 -0.107 0.000 1.032 82 R HN 0.752 nan 8.270 nan 0.000 0.481 83 L N 2.106 123.104 121.223 -0.375 0.000 2.341 83 L HA 0.519 4.853 4.340 -0.009 0.000 0.267 83 L C 0.178 176.702 176.870 -0.576 0.000 1.009 83 L CA -1.062 53.499 54.840 -0.465 0.000 0.819 83 L CB 2.030 43.822 42.059 -0.445 0.000 1.323 83 L HN 0.413 nan 8.230 nan 0.000 0.425 84 R N 1.598 121.892 120.500 -0.342 0.000 2.609 84 R HA 0.154 4.489 4.340 -0.009 0.000 0.271 84 R C -0.596 175.595 176.300 -0.181 0.000 1.403 84 R CA -0.438 55.527 56.100 -0.224 0.000 1.138 84 R CB -0.503 29.717 30.300 -0.134 0.000 1.142 84 R HN 0.397 nan 8.270 nan 0.000 0.559 85 H N 1.849 120.908 119.070 -0.019 0.000 2.964 85 H HA -0.015 4.536 4.556 -0.009 0.000 0.328 85 H C 1.408 176.733 175.328 -0.004 0.000 1.030 85 H CA 0.803 56.847 56.048 -0.007 0.000 1.445 85 H CB 1.128 30.889 29.762 -0.003 0.000 1.449 85 H HN 0.761 nan 8.280 nan 0.000 0.581 86 A N 2.815 125.709 122.820 0.123 0.000 3.601 86 A HA -0.238 4.076 4.320 -0.009 0.000 0.266 86 A C 0.669 178.274 177.584 0.035 0.000 1.077 86 A CA 1.312 53.390 52.037 0.068 0.000 1.228 86 A CB -1.592 17.446 19.000 0.064 0.000 1.099 86 A HN 0.648 nan 8.150 nan 0.000 0.916 87 D N -0.092 120.318 120.400 0.016 0.000 2.348 87 D HA 0.592 5.227 4.640 -0.009 0.000 0.249 87 D C 0.413 176.705 176.300 -0.014 0.000 1.110 87 D CA 0.095 54.091 54.000 -0.007 0.000 0.967 87 D CB 0.543 41.327 40.800 -0.027 0.000 1.139 87 D HN 0.552 nan 8.370 nan 0.000 0.466 88 Q N 0.458 120.245 119.800 -0.022 0.000 2.297 88 Q HA 0.489 4.824 4.340 -0.009 0.000 0.269 88 Q C -0.889 175.087 176.000 -0.040 0.000 1.051 88 Q CA -0.828 54.962 55.803 -0.022 0.000 0.869 88 Q CB 2.237 30.965 28.738 -0.015 0.000 1.346 88 Q HN 0.433 nan 8.270 nan 0.000 0.457 89 E N 1.357 121.536 120.200 -0.035 0.000 2.291 89 E HA 0.304 4.649 4.350 -0.009 0.000 0.276 89 E C -1.560 175.025 176.600 -0.026 0.000 0.896 89 E CA -0.581 55.787 56.400 -0.052 0.000 0.774 89 E CB 1.180 30.833 29.700 -0.079 0.000 1.227 89 E HN 0.409 nan 8.360 nan 0.000 0.413 90 I N 3.760 124.308 120.570 -0.037 0.000 2.441 90 I HA 0.286 4.451 4.170 -0.009 0.000 0.287 90 I C 0.213 176.330 176.117 0.000 0.000 1.049 90 I CA 0.144 61.447 61.300 0.004 0.000 1.381 90 I CB 0.918 38.858 38.000 -0.100 0.000 1.409 90 I HN 0.354 nan 8.210 nan 0.000 0.523 91 R N 6.338 126.883 120.500 0.074 0.000 2.409 91 R HA 0.606 4.941 4.340 -0.009 0.000 0.313 91 R C -0.716 175.659 176.300 0.124 0.000 0.953 91 R CA -0.684 55.440 56.100 0.041 0.000 0.849 91 R CB 1.302 31.589 30.300 -0.020 0.000 1.171 91 R HN 0.529 nan 8.270 nan 0.000 0.458 92 L N 1.346 122.617 121.223 0.079 0.000 2.744 92 L HA 0.534 4.869 4.340 -0.009 0.000 0.218 92 L C 0.777 177.717 176.870 0.117 0.000 1.190 92 L CA -0.955 53.948 54.840 0.105 0.000 0.869 92 L CB 0.271 42.357 42.059 0.045 0.000 1.652 92 L HN 0.575 nan 8.230 nan 0.000 0.519 93 A N 0.580 123.463 122.820 0.105 0.000 2.540 93 A HA 0.391 4.706 4.320 -0.009 0.000 0.239 93 A C -0.263 177.374 177.584 0.088 0.000 1.061 93 A CA 0.247 52.342 52.037 0.097 0.000 0.758 93 A CB -0.132 18.916 19.000 0.080 0.000 0.991 93 A HN 0.678 nan 8.150 nan 0.000 0.502 94 Q N 0.999 120.862 119.800 0.104 0.000 2.829 94 Q HA 0.305 4.639 4.340 -0.009 0.000 0.296 94 Q C -1.737 174.338 176.000 0.124 0.000 0.893 94 Q CA -1.094 54.776 55.803 0.112 0.000 0.772 94 Q CB 0.246 29.062 28.738 0.130 0.000 1.489 94 Q HN 0.461 nan 8.270 nan 0.000 0.420 95 D N 2.248 122.723 120.400 0.125 0.000 2.515 95 D HA 0.146 4.781 4.640 -0.009 0.000 0.232 95 D C -2.239 174.164 176.300 0.172 0.000 1.157 95 D CA -0.147 53.932 54.000 0.132 0.000 0.871 95 D CB 0.099 40.986 40.800 0.146 0.000 1.200 95 D HN 0.218 nan 8.370 nan 0.000 0.466 96 P HA 0.108 nan 4.420 nan 0.000 0.266 96 P C -0.734 176.624 177.300 0.096 0.000 1.195 96 P CA 0.101 63.200 63.100 -0.002 0.000 0.768 96 P CB 0.214 31.931 31.700 0.029 0.000 0.838 97 F N 1.625 121.586 119.950 0.018 0.000 2.588 97 F HA 0.821 5.343 4.527 -0.009 0.000 0.314 97 F C -2.881 172.833 175.800 -0.144 0.000 1.069 97 F CA -3.383 54.601 58.000 -0.027 0.000 0.931 97 F CB 0.972 39.972 39.000 -0.000 0.000 1.260 97 F HN 0.104 nan 8.300 nan 0.000 0.465 98 P HA 0.354 nan 4.420 nan 0.000 0.278 98 P C -0.993 176.105 177.300 -0.336 0.000 1.258 98 P CA -0.432 62.237 63.100 -0.719 0.000 0.811 98 P CB 1.803 32.934 31.700 -0.948 0.000 1.063 99 L N 1.560 122.501 121.223 -0.470 0.000 2.326 99 L HA 0.309 4.644 4.340 -0.009 0.000 0.278 99 L C 0.557 177.483 176.870 0.094 0.000 1.092 99 L CA -0.659 54.202 54.840 0.034 0.000 0.810 99 L CB -0.135 42.038 42.059 0.191 0.000 1.153 99 L HN 0.353 nan 8.230 nan 0.000 0.439 100 Y N 2.329 122.702 120.300 0.122 0.000 2.316 100 Y HA 0.252 4.797 4.550 -0.009 0.000 0.324 100 Y C -1.804 174.104 175.900 0.014 0.000 1.267 100 Y CA -2.136 56.004 58.100 0.066 0.000 1.311 100 Y CB 0.388 38.829 38.460 -0.032 0.000 1.267 100 Y HN 0.406 nan 8.280 nan 0.000 0.516 101 P HA -0.003 nan 4.420 nan 0.000 0.261 101 P C 0.592 177.942 177.300 0.083 0.000 1.183 101 P CA 1.969 64.966 63.100 -0.171 0.000 0.761 101 P CB 0.266 31.838 31.700 -0.214 0.000 0.785 102 G N 2.183 111.076 108.800 0.156 0.000 2.258 102 G HA2 -0.223 3.732 3.960 -0.009 0.000 0.233 102 G HA3 -0.223 3.732 3.960 -0.009 0.000 0.233 102 G C 0.087 175.075 174.900 0.147 0.000 1.006 102 G CA -0.360 44.831 45.100 0.151 0.000 0.620 102 G HN 0.543 nan 8.290 nan 0.000 0.511 103 E N 0.496 120.797 120.200 0.168 0.000 2.354 103 E HA 0.583 4.928 4.350 -0.009 0.000 0.269 103 E C 0.049 176.741 176.600 0.153 0.000 1.036 103 E CA 0.065 56.553 56.400 0.147 0.000 0.876 103 E CB 0.907 30.711 29.700 0.173 0.000 1.009 103 E HN 0.407 nan 8.360 nan 0.000 0.416 104 L N 2.672 123.962 121.223 0.111 0.000 2.388 104 L HA 0.315 4.650 4.340 -0.009 0.000 0.264 104 L C -0.780 176.139 176.870 0.082 0.000 0.998 104 L CA -1.208 53.686 54.840 0.091 0.000 0.817 104 L CB 1.405 43.506 42.059 0.069 0.000 1.338 104 L HN 0.340 nan 8.230 nan 0.000 0.414 105 L N 2.244 123.508 121.223 0.069 0.000 2.385 105 L HA 0.134 4.468 4.340 -0.009 0.000 0.285 105 L C 1.087 177.980 176.870 0.038 0.000 1.125 105 L CA 0.445 55.322 54.840 0.061 0.000 0.890 105 L CB 0.331 42.415 42.059 0.042 0.000 1.251 105 L HN 0.656 nan 8.230 nan 0.000 0.445 106 E N 3.760 123.986 120.200 0.043 0.000 2.028 106 E HA -0.097 4.248 4.350 -0.009 0.000 0.191 106 E C 0.180 176.793 176.600 0.021 0.000 0.988 106 E CA 1.447 57.867 56.400 0.032 0.000 0.799 106 E CB 0.229 29.952 29.700 0.038 0.000 0.755 106 E HN 0.512 nan 8.360 nan 0.000 0.447 107 K N 0.550 120.962 120.400 0.021 0.000 2.426 107 K HA 0.169 4.483 4.320 -0.009 0.000 0.254 107 K C -1.224 175.348 176.600 -0.047 0.000 0.936 107 K CA -0.810 55.469 56.287 -0.013 0.000 0.801 107 K CB 1.290 33.790 32.500 -0.000 0.000 1.139 107 K HN -0.005 nan 8.250 nan 0.000 0.424 108 D N 2.355 122.717 120.400 -0.065 0.000 2.398 108 D HA 0.114 4.749 4.640 -0.009 0.000 0.247 108 D C 0.373 176.595 176.300 -0.131 0.000 1.227 108 D CA -0.489 53.465 54.000 -0.075 0.000 0.980 108 D CB 0.713 41.474 40.800 -0.065 0.000 1.106 108 D HN 0.366 nan 8.370 nan 0.000 0.493 109 I N 1.466 121.969 120.570 -0.113 0.000 2.996 109 I HA -0.073 4.092 4.170 -0.009 0.000 0.310 109 I C 0.564 176.604 176.117 -0.128 0.000 1.225 109 I CA 1.153 62.380 61.300 -0.121 0.000 1.442 109 I CB -1.280 36.657 38.000 -0.105 0.000 1.334 109 I HN 0.182 nan 8.210 nan 0.000 0.550 110 T N 7.869 122.293 114.554 -0.217 0.000 2.952 110 T HA 0.384 4.729 4.350 -0.009 0.000 0.305 110 T C -2.570 172.032 174.700 -0.165 0.000 1.064 110 T CA -1.101 60.849 62.100 -0.250 0.000 1.008 110 T CB 2.642 71.179 68.868 -0.551 0.000 1.078 110 T HN 0.334 nan 8.240 nan 0.000 0.459 111 P HA 0.232 nan 4.420 nan 0.000 0.271 111 P C -0.340 176.943 177.300 -0.028 0.000 1.216 111 P CA -0.449 62.437 63.100 -0.358 0.000 0.776 111 P CB 0.627 32.142 31.700 -0.308 0.000 0.881 112 L N 2.056 123.270 121.223 -0.016 0.000 2.490 112 L HA 0.054 4.389 4.340 -0.009 0.000 0.274 112 L C 1.422 178.297 176.870 0.009 0.000 1.201 112 L CA 0.112 54.987 54.840 0.060 0.000 0.869 112 L CB -0.181 41.866 42.059 -0.019 0.000 1.123 112 L HN 0.446 nan 8.230 nan 0.000 0.484 113 Q N 2.480 122.298 119.800 0.029 0.000 2.286 113 Q HA 0.175 4.510 4.340 -0.009 0.000 0.265 113 Q C -0.967 175.057 176.000 0.038 0.000 1.080 113 Q CA -0.437 55.394 55.803 0.046 0.000 0.906 113 Q CB 0.844 29.637 28.738 0.091 0.000 1.227 113 Q HN 0.433 nan 8.270 nan 0.000 0.409 114 V N 5.549 125.482 119.914 0.033 0.000 2.455 114 V HA 0.124 4.239 4.120 -0.009 0.000 0.273 114 V C -0.085 176.053 176.094 0.072 0.000 1.045 114 V CA -0.401 61.931 62.300 0.053 0.000 0.976 114 V CB 1.212 33.054 31.823 0.033 0.000 0.993 114 V HN 0.553 nan 8.190 nan 0.000 0.475 115 V N 7.197 127.187 119.914 0.126 0.000 2.370 115 V HA 0.363 4.478 4.120 -0.009 0.000 0.279 115 V C 0.283 176.434 176.094 0.095 0.000 1.029 115 V CA -0.499 61.880 62.300 0.132 0.000 0.870 115 V CB 1.223 33.203 31.823 0.261 0.000 0.984 115 V HN 0.625 nan 8.190 nan 0.000 0.451 116 L N 6.613 127.868 121.223 0.053 0.000 2.472 116 L HA 0.310 4.645 4.340 -0.009 0.000 0.260 116 L C -2.027 174.856 176.870 0.020 0.000 1.209 116 L CA -1.523 53.336 54.840 0.032 0.000 0.817 116 L CB 0.384 42.454 42.059 0.018 0.000 1.106 116 L HN 0.406 nan 8.230 nan 0.000 0.479 117 P HA -0.001 nan 4.420 nan 0.000 0.269 117 P C -0.481 176.812 177.300 -0.012 0.000 1.215 117 P CA 0.008 63.105 63.100 -0.004 0.000 0.780 117 P CB 0.245 31.944 31.700 -0.002 0.000 0.898 118 N N -1.943 116.742 118.700 -0.025 0.000 2.714 118 N HA -0.145 4.590 4.740 -0.009 0.000 0.250 118 N C -0.137 175.351 175.510 -0.036 0.000 1.117 118 N CA 1.562 54.593 53.050 -0.033 0.000 0.719 118 N CB -1.686 36.790 38.487 -0.019 0.000 1.081 118 N HN 0.685 nan 8.380 nan 0.000 0.557 119 T N -3.749 110.784 114.554 -0.035 0.000 2.864 119 T HA 0.855 5.199 4.350 -0.009 0.000 0.299 119 T C -0.874 173.803 174.700 -0.038 0.000 1.166 119 T CA -0.213 61.867 62.100 -0.033 0.000 1.007 119 T CB 3.038 71.899 68.868 -0.012 0.000 1.219 119 T HN 0.386 nan 8.240 nan 0.000 0.506 120 A N 1.580 124.375 122.820 -0.041 0.000 2.520 120 A HA 0.715 5.030 4.320 -0.009 0.000 0.298 120 A C -0.948 176.615 177.584 -0.035 0.000 1.051 120 A CA -1.005 51.010 52.037 -0.037 0.000 0.690 120 A CB 1.256 20.206 19.000 -0.084 0.000 1.281 120 A HN 0.962 nan 8.150 nan 0.000 0.402 121 L N 2.507 123.714 121.223 -0.026 0.000 2.319 121 L HA 0.263 4.598 4.340 -0.009 0.000 0.280 121 L C 0.519 177.317 176.870 -0.119 0.000 1.099 121 L CA -0.273 54.496 54.840 -0.118 0.000 0.828 121 L CB 0.751 42.634 42.059 -0.293 0.000 1.150 121 L HN 0.883 nan 8.230 nan 0.000 0.442 122 H N 4.920 123.851 119.070 -0.231 0.000 2.846 122 H HA 0.362 4.913 4.556 -0.009 0.000 0.278 122 H C -0.773 174.332 175.328 -0.373 0.000 1.117 122 H CA -0.764 55.126 56.048 -0.264 0.000 1.406 122 H CB 0.520 30.174 29.762 -0.181 0.000 1.445 122 H HN 0.465 nan 8.280 nan 0.000 0.469 123 L N 5.416 126.389 121.223 -0.416 0.000 2.325 123 L HA 0.401 4.736 4.340 -0.009 0.000 0.279 123 L C -0.124 176.237 176.870 -0.847 0.000 1.054 123 L CA -0.468 53.901 54.840 -0.785 0.000 0.804 123 L CB 1.552 42.862 42.059 -1.249 0.000 1.200 123 L HN 0.565 nan 8.230 nan 0.000 0.436 124 K N 1.808 121.842 120.400 -0.610 0.000 2.464 124 K HA 0.684 4.998 4.320 -0.009 0.000 0.253 124 K C -1.181 175.380 176.600 -0.065 0.000 0.933 124 K CA -0.702 55.397 56.287 -0.313 0.000 0.801 124 K CB 2.165 34.542 32.500 -0.206 0.000 1.271 124 K HN 0.648 nan 8.250 nan 0.000 0.430 125 A N 4.667 127.629 122.820 0.237 0.000 2.404 125 A HA 0.245 4.560 4.320 -0.009 0.000 0.273 125 A C 0.915 178.636 177.584 0.229 0.000 1.144 125 A CA -0.334 51.956 52.037 0.421 0.000 0.806 125 A CB -0.034 19.311 19.000 0.576 0.000 1.080 125 A HN 0.876 nan 8.150 nan 0.000 0.509 126 L N 1.722 123.049 121.223 0.173 0.000 2.156 126 L HA -0.015 4.320 4.340 -0.009 0.000 0.208 126 L C 0.223 177.168 176.870 0.126 0.000 1.095 126 L CA 0.853 55.754 54.840 0.102 0.000 0.770 126 L CB -0.575 41.515 42.059 0.050 0.000 0.914 126 L HN 0.798 nan 8.230 nan 0.000 0.439 127 L N -5.759 115.582 121.223 0.196 0.000 2.654 127 L HA 0.547 4.882 4.340 -0.009 0.000 0.257 127 L C -1.197 175.849 176.870 0.292 0.000 1.093 127 L CA -1.301 53.653 54.840 0.190 0.000 0.903 127 L CB 0.014 42.154 42.059 0.135 0.000 1.520 127 L HN -0.321 nan 8.230 nan 0.000 0.402 128 D N 0.931 121.448 120.400 0.196 0.000 2.414 128 D HA 0.551 5.186 4.640 -0.009 0.000 0.242 128 D C -0.474 175.992 176.300 0.276 0.000 1.129 128 D CA 0.886 54.973 54.000 0.144 0.000 0.885 128 D CB 0.563 41.401 40.800 0.063 0.000 1.198 128 D HN 0.611 nan 8.370 nan 0.000 0.437 129 F N -2.439 117.529 119.950 0.029 0.000 2.741 129 F HA 0.419 4.941 4.527 -0.009 0.000 0.311 129 F C -0.732 175.067 175.800 -0.002 0.000 1.149 129 F CA -1.254 56.756 58.000 0.017 0.000 0.930 129 F CB 1.091 40.109 39.000 0.029 0.000 1.312 129 F HN 0.009 nan 8.300 nan 0.000 0.450 130 E N 2.151 122.433 120.200 0.138 0.000 2.259 130 E HA 0.176 4.521 4.350 -0.009 0.000 0.281 130 E C -0.727 175.979 176.600 0.177 0.000 1.027 130 E CA -0.661 55.762 56.400 0.037 0.000 0.838 130 E CB 1.092 30.819 29.700 0.045 0.000 1.066 130 E HN 0.634 nan 8.360 nan 0.000 0.401 131 D N 2.748 123.166 120.400 0.030 0.000 2.425 131 D HA -0.002 4.633 4.640 -0.009 0.000 0.274 131 D C 0.693 177.037 176.300 0.075 0.000 1.242 131 D CA -0.190 53.879 54.000 0.116 0.000 1.060 131 D CB 0.538 41.329 40.800 -0.016 0.000 1.112 131 D HN 0.180 nan 8.370 nan 0.000 0.561 132 K N -0.828 119.607 120.400 0.059 0.000 2.059 132 K HA -0.152 4.163 4.320 -0.009 0.000 0.212 132 K C 1.293 177.900 176.600 0.012 0.000 1.050 132 K CA 1.835 58.142 56.287 0.032 0.000 0.927 132 K CB -0.241 32.275 32.500 0.027 0.000 0.714 132 K HN 0.350 nan 8.250 nan 0.000 0.447 133 N N -0.800 117.899 118.700 -0.002 0.000 2.270 133 N HA 0.071 4.806 4.740 -0.009 0.000 0.198 133 N C 0.556 176.055 175.510 -0.019 0.000 1.117 133 N CA 0.871 53.913 53.050 -0.012 0.000 0.845 133 N CB 1.250 39.725 38.487 -0.020 0.000 0.980 133 N HN 0.392 nan 8.380 nan 0.000 0.486 134 G N 0.743 109.532 108.800 -0.017 0.000 2.143 134 G HA2 -0.229 3.726 3.960 -0.009 0.000 0.249 134 G HA3 -0.229 3.726 3.960 -0.009 0.000 0.249 134 G C -0.691 174.180 174.900 -0.048 0.000 0.981 134 G CA -0.201 44.886 45.100 -0.023 0.000 0.665 134 G HN 0.259 nan 8.290 nan 0.000 0.528 135 D N 0.948 121.306 120.400 -0.071 0.000 2.350 135 D HA 0.364 4.999 4.640 -0.009 0.000 0.249 135 D C 0.671 176.877 176.300 -0.157 0.000 1.119 135 D CA 0.125 54.063 54.000 -0.104 0.000 0.886 135 D CB 0.926 41.654 40.800 -0.119 0.000 1.195 135 D HN 0.005 nan 8.370 nan 0.000 0.437 136 K N 1.139 121.449 120.400 -0.150 0.000 2.322 136 K HA 0.312 4.627 4.320 -0.009 0.000 0.283 136 K C -0.467 175.964 176.600 -0.281 0.000 1.042 136 K CA -0.532 55.641 56.287 -0.190 0.000 0.958 136 K CB 1.302 33.733 32.500 -0.116 0.000 0.984 136 K HN 0.162 nan 8.250 nan 0.000 0.473 137 V N 4.980 124.619 119.914 -0.458 0.000 2.448 137 V HA 0.308 4.423 4.120 -0.009 0.000 0.295 137 V C 0.003 175.899 176.094 -0.329 0.000 1.025 137 V CA -0.928 61.045 62.300 -0.545 0.000 0.859 137 V CB 1.580 32.710 31.823 -1.155 0.000 0.988 137 V HN 0.608 nan 8.190 nan 0.000 0.431 138 M N 3.194 122.715 119.600 -0.130 0.000 2.314 138 M HA 0.525 5.000 4.480 -0.009 0.000 0.342 138 M C 0.504 176.851 176.300 0.078 0.000 1.171 138 M CA -0.579 54.711 55.300 -0.016 0.000 1.098 138 M CB 1.128 33.730 32.600 0.004 0.000 1.559 138 M HN 0.716 nan 8.290 nan 0.000 0.459 139 A N 1.588 124.468 122.820 0.100 0.000 2.545 139 A HA 0.444 4.759 4.320 -0.009 0.000 0.253 139 A C 1.249 178.911 177.584 0.129 0.000 1.074 139 A CA 0.817 52.937 52.037 0.138 0.000 0.760 139 A CB -0.953 18.111 19.000 0.107 0.000 1.005 139 A HN 1.319 nan 8.150 nan 0.000 0.506 140 G N 2.383 111.280 108.800 0.161 0.000 2.195 140 G HA2 -0.174 3.780 3.960 -0.009 0.000 0.224 140 G HA3 -0.174 3.780 3.960 -0.009 0.000 0.224 140 G C -0.094 174.927 174.900 0.202 0.000 0.990 140 G CA 0.106 45.292 45.100 0.143 0.000 0.639 140 G HN 0.780 nan 8.290 nan 0.000 0.514 141 D N 1.647 122.208 120.400 0.269 0.000 2.455 141 D HA 0.431 5.066 4.640 -0.009 0.000 0.241 141 D C 0.615 177.217 176.300 0.505 0.000 1.138 141 D CA 0.693 54.917 54.000 0.374 0.000 0.877 141 D CB 0.666 41.669 40.800 0.338 0.000 1.187 141 D HN 0.570 nan 8.370 nan 0.000 0.451 142 E N 1.323 121.835 120.200 0.521 0.000 2.199 142 E HA 0.597 4.942 4.350 -0.009 0.000 0.269 142 E C -0.642 176.207 176.600 0.416 0.000 0.899 142 E CA -0.925 55.699 56.400 0.373 0.000 0.772 142 E CB 1.866 31.798 29.700 0.387 0.000 1.155 142 E HN 0.497 nan 8.360 nan 0.000 0.408 143 W N 1.541 122.871 121.300 0.051 0.000 2.961 143 W HA 0.610 5.264 4.660 -0.009 0.000 0.368 143 W C -2.284 174.230 176.519 -0.008 0.000 1.213 143 W CA -0.981 56.342 57.345 -0.036 0.000 1.173 143 W CB 0.375 29.848 29.460 0.021 0.000 1.487 143 W HN 0.212 nan 8.180 nan 0.000 0.585 144 L N 2.255 123.548 121.223 0.116 0.000 2.334 144 L HA 0.528 4.862 4.340 -0.009 0.000 0.276 144 L C -0.879 176.088 176.870 0.162 0.000 1.014 144 L CA -0.939 53.901 54.840 0.001 0.000 0.815 144 L CB 1.296 43.316 42.059 -0.065 0.000 1.268 144 L HN 0.479 nan 8.230 nan 0.000 0.428 145 F N 2.828 122.739 119.950 -0.065 0.000 2.308 145 F HA 0.382 4.904 4.527 -0.009 0.000 0.370 145 F C 0.405 176.182 175.800 -0.039 0.000 1.100 145 F CA -0.402 57.595 58.000 -0.005 0.000 1.108 145 F CB 0.519 39.478 39.000 -0.067 0.000 1.293 145 F HN 0.492 nan 8.300 nan 0.000 0.478 146 E N 4.014 123.983 120.200 -0.385 0.000 2.259 146 E HA 0.295 4.640 4.350 -0.009 0.000 0.281 146 E C 0.422 176.821 176.600 -0.334 0.000 1.037 146 E CA -0.440 55.795 56.400 -0.276 0.000 0.854 146 E CB 1.062 30.629 29.700 -0.221 0.000 1.051 146 E HN 0.825 nan 8.360 nan 0.000 0.409 147 G N 3.889 112.616 108.800 -0.123 0.000 2.572 147 G HA2 0.271 4.226 3.960 -0.009 0.000 0.261 147 G HA3 0.271 4.226 3.960 -0.009 0.000 0.261 147 G C -2.222 172.635 174.900 -0.072 0.000 1.197 147 G CA -0.837 44.235 45.100 -0.047 0.000 0.870 147 G HN 0.339 nan 8.290 nan 0.000 0.548 148 P HA 0.623 nan 4.420 nan 0.000 0.284 148 P C 0.113 177.442 177.300 0.048 0.000 1.258 148 P CA -0.112 63.000 63.100 0.019 0.000 0.824 148 P CB 1.961 33.671 31.700 0.017 0.000 1.038 149 G N -0.100 108.791 108.800 0.151 0.000 2.320 149 G HA2 0.344 4.299 3.960 -0.009 0.000 0.297 149 G HA3 0.344 4.299 3.960 -0.009 0.000 0.297 149 G C -1.735 173.357 174.900 0.320 0.000 1.344 149 G CA -0.563 44.686 45.100 0.249 0.000 0.851 149 G HN 0.446 nan 8.290 nan 0.000 0.567 150 T N 0.902 115.626 114.554 0.283 0.000 2.788 150 T HA 0.443 4.787 4.350 -0.009 0.000 0.296 150 T C -0.981 173.707 174.700 -0.020 0.000 1.009 150 T CA -0.117 62.057 62.100 0.122 0.000 0.949 150 T CB 0.881 69.782 68.868 0.056 0.000 0.946 150 T HN 0.565 nan 8.240 nan 0.000 0.453 151 Y N 5.710 125.773 120.300 -0.395 0.000 2.480 151 Y HA 0.344 4.889 4.550 -0.009 0.000 0.341 151 Y C -0.204 175.442 175.900 -0.423 0.000 1.031 151 Y CA -1.420 56.212 58.100 -0.781 0.000 1.295 151 Y CB 0.145 38.106 38.460 -0.830 0.000 1.162 151 Y HN 0.426 nan 8.280 nan 0.000 0.523 152 I N 9.884 129.964 120.570 -0.817 0.000 2.352 152 I HA 0.175 4.340 4.170 -0.009 0.000 0.290 152 I C -1.988 173.422 176.117 -1.179 0.000 1.036 152 I CA -2.434 58.420 61.300 -0.743 0.000 1.336 152 I CB 0.637 38.391 38.000 -0.411 0.000 1.407 152 I HN 0.535 nan 8.210 nan 0.000 0.497 153 P HA 0.186 nan 4.420 nan 0.000 0.272 153 P C -1.211 175.758 177.300 -0.552 0.000 1.230 153 P CA -0.425 62.146 63.100 -0.882 0.000 0.788 153 P CB 0.804 32.004 31.700 -0.834 0.000 0.949 154 Q N 0.233 119.834 119.800 -0.331 0.000 2.304 154 Q HA 0.188 4.523 4.340 -0.009 0.000 0.270 154 Q C 1.080 176.965 176.000 -0.191 0.000 1.035 154 Q CA -0.843 54.817 55.803 -0.238 0.000 0.781 154 Q CB 2.314 30.945 28.738 -0.178 0.000 1.261 154 Q HN 0.401 nan 8.270 nan 0.000 0.444 155 K N 0.657 120.945 120.400 -0.187 0.000 2.218 155 K HA -0.211 4.103 4.320 -0.009 0.000 0.205 155 K C 0.285 176.794 176.600 -0.152 0.000 1.046 155 K CA 1.795 58.001 56.287 -0.136 0.000 0.933 155 K CB 0.153 32.587 32.500 -0.111 0.000 0.728 155 K HN 0.461 nan 8.250 nan 0.000 0.454 156 E N 0.731 120.765 120.200 -0.278 0.000 2.474 156 E HA 0.094 4.439 4.350 -0.009 0.000 0.194 156 E C -0.496 176.018 176.600 -0.143 0.000 1.041 156 E CA 0.060 56.273 56.400 -0.311 0.000 0.874 156 E CB 0.853 30.044 29.700 -0.848 0.000 0.914 156 E HN 0.025 nan 8.360 nan 0.000 0.498 157 V N 2.319 122.179 119.914 -0.089 0.000 2.444 157 V HA 0.185 4.300 4.120 -0.009 0.000 0.294 157 V C -0.249 175.835 176.094 -0.016 0.000 1.022 157 V CA -1.075 61.242 62.300 0.028 0.000 0.850 157 V CB 1.490 33.404 31.823 0.152 0.000 0.992 157 V HN 0.156 nan 8.190 nan 0.000 0.426 158 E N 4.543 124.708 120.200 -0.057 0.000 2.266 158 E HA 0.537 4.882 4.350 -0.009 0.000 0.277 158 E C -1.124 175.378 176.600 -0.164 0.000 1.018 158 E CA -0.708 55.643 56.400 -0.082 0.000 0.840 158 E CB 1.982 31.637 29.700 -0.074 0.000 1.082 158 E HN 0.378 nan 8.360 nan 0.000 0.395 159 V N 5.181 125.007 119.914 -0.146 0.000 2.372 159 V HA -0.010 4.105 4.120 -0.009 0.000 0.261 159 V C 1.210 177.190 176.094 -0.190 0.000 1.055 159 V CA -0.385 61.789 62.300 -0.211 0.000 0.930 159 V CB 0.704 32.420 31.823 -0.179 0.000 1.031 159 V HN 0.746 nan 8.190 nan 0.000 0.479 160 V N 4.165 123.917 119.914 -0.270 0.000 2.358 160 V HA -0.084 4.030 4.120 -0.009 0.000 0.246 160 V C 0.867 176.869 176.094 -0.152 0.000 1.047 160 V CA 1.977 64.115 62.300 -0.270 0.000 1.035 160 V CB -0.677 30.812 31.823 -0.557 0.000 0.658 160 V HN 1.126 nan 8.190 nan 0.000 0.452 161 E N -1.695 118.440 120.200 -0.108 0.000 2.403 161 E HA 0.429 4.774 4.350 -0.009 0.000 0.280 161 E C -1.447 175.134 176.600 -0.030 0.000 1.101 161 E CA -0.875 55.500 56.400 -0.041 0.000 0.856 161 E CB 1.136 30.840 29.700 0.007 0.000 1.303 161 E HN 0.080 nan 8.360 nan 0.000 0.441 162 I N 1.838 122.392 120.570 -0.027 0.000 2.331 162 I HA 0.326 4.491 4.170 -0.009 0.000 0.292 162 I C -0.156 175.949 176.117 -0.021 0.000 0.998 162 I CA -0.810 60.473 61.300 -0.028 0.000 1.267 162 I CB 0.661 38.646 38.000 -0.025 0.000 1.386 162 I HN 0.402 nan 8.210 nan 0.000 0.476 163 I N 6.349 126.900 120.570 -0.032 0.000 2.342 163 I HA 0.146 4.311 4.170 -0.009 0.000 0.291 163 I C 0.123 176.213 176.117 -0.044 0.000 1.010 163 I CA -0.580 60.693 61.300 -0.045 0.000 1.308 163 I CB 0.883 38.834 38.000 -0.083 0.000 1.400 163 I HN 0.465 nan 8.210 nan 0.000 0.488 164 Q N 5.146 124.925 119.800 -0.035 0.000 2.256 164 Q HA 0.464 4.799 4.340 -0.009 0.000 0.254 164 Q C -0.170 175.810 176.000 -0.032 0.000 0.916 164 Q CA -0.607 55.180 55.803 -0.028 0.000 0.932 164 Q CB 1.982 30.709 28.738 -0.017 0.000 1.207 164 Q HN 0.733 nan 8.270 nan 0.000 0.426 165 A N 2.704 125.504 122.820 -0.033 0.000 2.488 165 A HA 0.228 4.543 4.320 -0.009 0.000 0.249 165 A C 0.070 177.658 177.584 0.007 0.000 1.083 165 A CA -0.026 51.995 52.037 -0.027 0.000 0.768 165 A CB 0.042 19.024 19.000 -0.031 0.000 1.017 165 A HN 0.597 nan 8.150 nan 0.000 0.496 166 T N 2.651 117.230 114.554 0.041 0.000 2.761 166 T HA 0.279 4.623 4.350 -0.009 0.000 0.296 166 T C 0.198 174.931 174.700 0.054 0.000 0.934 166 T CA -0.111 62.017 62.100 0.046 0.000 1.091 166 T CB 0.835 69.738 68.868 0.059 0.000 0.896 166 T HN 0.661 nan 8.240 nan 0.000 0.515 167 V N 6.534 126.464 119.914 0.027 0.000 2.470 167 V HA 0.350 4.464 4.120 -0.009 0.000 0.276 167 V C -0.228 175.874 176.094 0.013 0.000 1.040 167 V CA -0.229 62.084 62.300 0.023 0.000 1.008 167 V CB -0.149 31.680 31.823 0.011 0.000 0.990 167 V HN 0.745 nan 8.190 nan 0.000 0.477 168 I N 8.133 128.712 120.570 0.016 0.000 2.354 168 I HA 0.401 4.566 4.170 -0.009 0.000 0.286 168 I C 0.396 176.509 176.117 -0.006 0.000 1.007 168 I CA -0.588 60.708 61.300 -0.006 0.000 1.167 168 I CB 1.186 39.173 38.000 -0.020 0.000 1.320 168 I HN 0.574 nan 8.210 nan 0.000 0.458 169 K N 4.294 124.688 120.400 -0.011 0.000 2.132 169 K HA 0.202 4.517 4.320 -0.009 0.000 0.240 169 K C 0.095 176.688 176.600 -0.012 0.000 1.036 169 K CA -0.540 55.742 56.287 -0.008 0.000 0.888 169 K CB 0.535 33.030 32.500 -0.009 0.000 1.071 169 K HN 0.495 nan 8.250 nan 0.000 0.502 170 Q N 0.886 120.682 119.800 -0.007 0.000 2.394 170 Q HA -0.051 4.284 4.340 -0.009 0.000 0.248 170 Q C -0.587 175.406 176.000 -0.011 0.000 0.992 170 Q CA 0.040 55.839 55.803 -0.008 0.000 0.888 170 Q CB 0.385 29.122 28.738 -0.002 0.000 1.257 170 Q HN 0.497 nan 8.270 nan 0.000 0.462 171 N N 1.601 120.293 118.700 -0.013 0.000 2.735 171 N HA -0.218 4.516 4.740 -0.009 0.000 0.248 171 N C -1.385 174.109 175.510 -0.026 0.000 1.083 171 N CA 1.210 54.251 53.050 -0.016 0.000 0.703 171 N CB -0.895 37.588 38.487 -0.007 0.000 1.005 171 N HN 0.655 nan 8.380 nan 0.000 0.550 172 Q N -1.125 118.654 119.800 -0.034 0.000 2.418 172 Q HA 0.801 5.136 4.340 -0.009 0.000 0.282 172 Q C -1.626 174.338 176.000 -0.061 0.000 1.044 172 Q CA -0.631 55.145 55.803 -0.045 0.000 0.813 172 Q CB 2.442 31.158 28.738 -0.037 0.000 1.428 172 Q HN 0.275 nan 8.270 nan 0.000 0.402 173 A N 1.633 124.406 122.820 -0.079 0.000 2.572 173 A HA 0.723 5.038 4.320 -0.009 0.000 0.295 173 A C -2.169 175.337 177.584 -0.130 0.000 1.072 173 A CA -0.533 51.440 52.037 -0.106 0.000 0.691 173 A CB 1.569 20.504 19.000 -0.108 0.000 1.291 173 A HN 0.511 nan 8.150 nan 0.000 0.404 174 L N 1.163 122.278 121.223 -0.180 0.000 2.296 174 L HA 0.586 4.921 4.340 -0.009 0.000 0.286 174 L C 0.308 177.014 176.870 -0.274 0.000 1.023 174 L CA -0.276 54.439 54.840 -0.208 0.000 0.812 174 L CB 1.206 43.126 42.059 -0.232 0.000 1.223 174 L HN 0.742 nan 8.230 nan 0.000 0.421 175 R N 5.510 125.860 120.500 -0.249 0.000 2.234 175 R HA 0.530 4.865 4.340 -0.009 0.000 0.324 175 R C -1.249 174.816 176.300 -0.391 0.000 1.054 175 R CA -0.387 55.527 56.100 -0.309 0.000 0.912 175 R CB 0.380 30.545 30.300 -0.225 0.000 1.030 175 R HN 0.733 nan 8.270 nan 0.000 0.455 176 L N 3.458 124.286 121.223 -0.659 0.000 2.332 176 L HA 0.645 4.980 4.340 -0.009 0.000 0.269 176 L C -0.090 176.313 176.870 -0.780 0.000 1.016 176 L CA -1.122 53.248 54.840 -0.783 0.000 0.809 176 L CB 1.771 43.108 42.059 -1.203 0.000 1.280 176 L HN 0.549 nan 8.230 nan 0.000 0.447 177 R N 0.735 120.922 120.500 -0.521 0.000 2.621 177 R HA 0.671 5.006 4.340 -0.009 0.000 0.284 177 R C -1.278 174.996 176.300 -0.042 0.000 0.998 177 R CA -0.433 55.518 56.100 -0.247 0.000 0.895 177 R CB 1.935 32.168 30.300 -0.112 0.000 1.195 177 R HN 0.724 nan 8.270 nan 0.000 0.450 178 A N 3.992 126.939 122.820 0.210 0.000 2.354 178 A HA 0.279 4.594 4.320 -0.009 0.000 0.281 178 A C 0.538 178.216 177.584 0.156 0.000 1.174 178 A CA -0.421 51.795 52.037 0.299 0.000 0.828 178 A CB 0.464 19.690 19.000 0.376 0.000 1.099 178 A HN 1.012 nan 8.150 nan 0.000 0.516 179 R N 1.156 121.746 120.500 0.149 0.000 2.092 179 R HA -0.053 4.282 4.340 -0.009 0.000 0.231 179 R C 0.702 177.014 176.300 0.019 0.000 1.119 179 R CA 1.838 57.994 56.100 0.093 0.000 0.970 179 R CB -0.111 30.276 30.300 0.145 0.000 0.864 179 R HN 0.876 nan 8.270 nan 0.000 0.440 180 K N -0.114 120.268 120.400 -0.029 0.000 2.430 180 K HA 0.225 4.540 4.320 -0.009 0.000 0.268 180 K C -1.173 175.368 176.600 -0.099 0.000 1.043 180 K CA -0.902 55.310 56.287 -0.125 0.000 0.899 180 K CB 1.155 33.476 32.500 -0.298 0.000 1.472 180 K HN -0.198 nan 8.250 nan 0.000 0.451 181 E N 0.611 120.731 120.200 -0.133 0.000 2.529 181 E HA 0.050 4.395 4.350 -0.009 0.000 0.259 181 E C -0.696 175.803 176.600 -0.169 0.000 0.966 181 E CA 0.054 56.370 56.400 -0.140 0.000 0.937 181 E CB 0.201 29.804 29.700 -0.162 0.000 0.923 181 E HN 0.689 nan 8.360 nan 0.000 0.468 182 C N 2.198 121.389 119.300 -0.182 0.000 3.295 182 C HA 0.558 5.013 4.460 -0.009 0.000 0.341 182 C C -1.287 173.518 174.990 -0.309 0.000 1.418 182 C CA -1.268 57.637 59.018 -0.189 0.000 1.240 182 C CB 0.258 28.062 27.740 0.107 0.000 1.562 182 C HN 0.582 nan 8.230 nan 0.000 0.457 183 F N 2.529 122.489 119.950 0.015 0.000 2.408 183 F HA 0.484 5.005 4.527 -0.009 0.000 0.344 183 F C 1.011 176.781 175.800 -0.051 0.000 1.112 183 F CA 0.204 58.176 58.000 -0.046 0.000 1.096 183 F CB 0.823 39.814 39.000 -0.015 0.000 1.129 183 F HN 0.819 nan 8.300 nan 0.000 0.486 184 D N 2.182 122.578 120.400 -0.007 0.000 2.380 184 D HA 0.053 4.688 4.640 -0.009 0.000 0.254 184 D C 1.415 177.781 176.300 0.109 0.000 1.288 184 D CA -0.411 53.566 54.000 -0.039 0.000 1.008 184 D CB 0.407 40.888 40.800 -0.531 0.000 1.099 184 D HN 0.547 nan 8.370 nan 0.000 0.537 185 R N -0.576 120.043 120.500 0.197 0.000 2.105 185 R HA -0.150 4.185 4.340 -0.009 0.000 0.239 185 R C 0.736 177.091 176.300 0.092 0.000 1.135 185 R CA 1.601 57.812 56.100 0.185 0.000 0.967 185 R CB -0.165 30.312 30.300 0.294 0.000 0.861 185 R HN 0.486 nan 8.270 nan 0.000 0.442 186 D N -1.317 119.114 120.400 0.051 0.000 2.355 186 D HA 0.035 4.670 4.640 -0.009 0.000 0.218 186 D C 0.938 177.224 176.300 -0.023 0.000 1.004 186 D CA 1.125 55.132 54.000 0.011 0.000 0.880 186 D CB 0.526 41.326 40.800 0.001 0.000 0.911 186 D HN 0.556 nan 8.370 nan 0.000 0.528 187 G N 1.217 110.004 108.800 -0.022 0.000 2.131 187 G HA2 -0.224 3.731 3.960 -0.009 0.000 0.223 187 G HA3 -0.224 3.731 3.960 -0.009 0.000 0.223 187 G C 0.181 175.070 174.900 -0.018 0.000 0.990 187 G CA -0.301 44.752 45.100 -0.079 0.000 0.671 187 G HN 0.074 nan 8.290 nan 0.000 0.521 188 K N 0.798 121.196 120.400 -0.003 0.000 2.205 188 K HA 0.361 4.676 4.320 -0.009 0.000 0.279 188 K C 0.410 177.038 176.600 0.048 0.000 1.027 188 K CA -0.574 55.709 56.287 -0.007 0.000 0.932 188 K CB 1.445 33.881 32.500 -0.105 0.000 1.032 188 K HN 0.509 nan 8.250 nan 0.000 0.466 189 E N 2.892 123.150 120.200 0.097 0.000 2.299 189 E HA -0.005 4.340 4.350 -0.009 0.000 0.272 189 E C -0.594 175.937 176.600 -0.115 0.000 1.043 189 E CA -0.233 56.185 56.400 0.030 0.000 0.895 189 E CB 0.494 30.224 29.700 0.050 0.000 1.011 189 E HN 0.130 nan 8.360 nan 0.000 0.432 190 R N 3.306 123.689 120.500 -0.195 0.000 2.437 190 R HA 0.261 4.596 4.340 -0.009 0.000 0.310 190 R C -0.452 175.795 176.300 -0.089 0.000 0.955 190 R CA -0.780 55.205 56.100 -0.192 0.000 0.851 190 R CB 1.102 31.154 30.300 -0.413 0.000 1.161 190 R HN 0.466 nan 8.270 nan 0.000 0.446 191 V N -0.449 119.452 119.914 -0.023 0.000 3.170 191 V HA 0.434 4.549 4.120 -0.009 0.000 0.309 191 V C 0.511 176.631 176.094 0.043 0.000 1.071 191 V CA -0.645 61.652 62.300 -0.006 0.000 1.063 191 V CB 0.904 32.730 31.823 0.005 0.000 1.123 191 V HN 0.658 nan 8.190 nan 0.000 0.464 192 T N 2.419 116.986 114.554 0.022 0.000 2.908 192 T HA 0.429 4.774 4.350 -0.009 0.000 0.301 192 T C 1.306 176.046 174.700 0.067 0.000 1.019 192 T CA 1.204 63.327 62.100 0.038 0.000 1.152 192 T CB 0.173 69.043 68.868 0.005 0.000 0.966 192 T HN 2.033 nan 8.240 nan 0.000 0.540 193 G N 2.788 111.641 108.800 0.089 0.000 2.225 193 G HA2 -0.266 3.688 3.960 -0.009 0.000 0.254 193 G HA3 -0.266 3.688 3.960 -0.009 0.000 0.254 193 G C 0.052 175.026 174.900 0.125 0.000 0.988 193 G CA 0.312 45.463 45.100 0.085 0.000 0.625 193 G HN 0.836 nan 8.290 nan 0.000 0.527 194 E N 1.241 121.552 120.200 0.185 0.000 2.384 194 E HA 0.419 4.763 4.350 -0.009 0.000 0.266 194 E C 0.091 176.900 176.600 0.349 0.000 1.012 194 E CA 0.054 56.609 56.400 0.258 0.000 0.901 194 E CB 0.230 30.082 29.700 0.254 0.000 0.967 194 E HN 0.533 nan 8.360 nan 0.000 0.435 195 E N 3.967 124.314 120.200 0.245 0.000 2.195 195 E HA 0.450 4.795 4.350 -0.009 0.000 0.271 195 E C -1.260 175.450 176.600 0.182 0.000 0.923 195 E CA -0.680 55.771 56.400 0.085 0.000 0.790 195 E CB 1.107 30.758 29.700 -0.080 0.000 1.155 195 E HN 0.480 nan 8.360 nan 0.000 0.402 196 W N 1.867 123.099 121.300 -0.114 0.000 3.075 196 W HA 0.583 5.237 4.660 -0.009 0.000 0.334 196 W C -2.037 174.402 176.519 -0.134 0.000 1.243 196 W CA -1.017 56.248 57.345 -0.133 0.000 1.170 196 W CB 0.541 29.964 29.460 -0.062 0.000 1.452 196 W HN 0.238 nan 8.180 nan 0.000 0.572 197 L N 2.621 123.840 121.223 -0.006 0.000 2.325 197 L HA 0.688 5.023 4.340 -0.009 0.000 0.279 197 L C -0.419 176.427 176.870 -0.040 0.000 1.054 197 L CA -1.424 53.344 54.840 -0.120 0.000 0.804 197 L CB 1.344 43.344 42.059 -0.099 0.000 1.200 197 L HN 0.370 nan 8.230 nan 0.000 0.436 198 V N 3.466 123.263 119.914 -0.195 0.000 2.495 198 V HA 0.466 4.581 4.120 -0.009 0.000 0.298 198 V C -0.233 175.734 176.094 -0.211 0.000 1.031 198 V CA -0.572 61.591 62.300 -0.228 0.000 0.871 198 V CB 2.071 33.529 31.823 -0.609 0.000 0.988 198 V HN 0.689 nan 8.190 nan 0.000 0.432 199 R N 2.976 123.403 120.500 -0.122 0.000 2.494 199 R HA 0.731 5.066 4.340 -0.009 0.000 0.305 199 R C -0.796 175.473 176.300 -0.051 0.000 0.959 199 R CA -0.100 55.949 56.100 -0.086 0.000 0.864 199 R CB 1.732 32.001 30.300 -0.051 0.000 1.159 199 R HN 0.749 nan 8.270 nan 0.000 0.446 200 S N 2.800 118.483 115.700 -0.029 0.000 2.540 200 S HA 0.186 4.650 4.470 -0.009 0.000 0.275 200 S C -1.159 173.459 174.600 0.029 0.000 1.123 200 S CA -0.722 57.494 58.200 0.026 0.000 0.907 200 S CB 1.860 65.114 63.200 0.090 0.000 1.081 200 S HN 0.452 nan 8.310 nan 0.000 0.476 201 V N 6.313 126.249 119.914 0.036 0.000 2.393 201 V HA 0.525 4.640 4.120 -0.009 0.000 0.257 201 V C 1.194 177.309 176.094 0.035 0.000 1.040 201 V CA 1.892 64.210 62.300 0.029 0.000 1.097 201 V CB -1.033 30.805 31.823 0.025 0.000 1.101 201 V HN 1.708 nan 8.190 nan 0.000 0.479 202 G N 5.072 113.890 108.800 0.030 0.000 2.509 202 G HA2 -0.040 3.915 3.960 -0.009 0.000 0.256 202 G HA3 -0.040 3.915 3.960 -0.009 0.000 0.256 202 G C 0.360 175.291 174.900 0.051 0.000 1.152 202 G CA -0.043 45.076 45.100 0.031 0.000 0.951 202 G HN 2.154 nan 8.290 nan 0.000 0.559 203 A N -0.312 122.538 122.820 0.050 0.000 2.289 203 A HA 0.628 4.943 4.320 -0.009 0.000 0.298 203 A C -0.619 177.022 177.584 0.096 0.000 1.208 203 A CA 0.167 52.239 52.037 0.059 0.000 0.845 203 A CB 0.661 19.674 19.000 0.023 0.000 1.125 203 A HN 1.789 nan 8.150 nan 0.000 0.517 204 Y N 3.468 123.758 120.300 -0.016 0.000 2.385 204 Y HA 0.488 5.033 4.550 -0.008 0.000 0.341 204 Y C -0.566 175.321 175.900 -0.021 0.000 0.965 204 Y CA -1.033 57.059 58.100 -0.013 0.000 1.180 204 Y CB 0.997 39.449 38.460 -0.013 0.000 1.139 204 Y HN 0.595 nan 8.280 nan 0.000 0.502 205 L N 10.363 131.312 121.223 -0.458 0.000 2.315 205 L HA 0.476 4.811 4.340 -0.009 0.000 0.283 205 L C -2.301 174.145 176.870 -0.706 0.000 1.089 205 L CA -1.912 52.678 54.840 -0.418 0.000 0.833 205 L CB 0.281 42.182 42.059 -0.264 0.000 1.170 205 L HN 0.490 nan 8.230 nan 0.000 0.442 206 P HA 0.233 nan 4.420 nan 0.000 0.279 206 P C -0.734 176.433 177.300 -0.222 0.000 1.239 206 P CA -0.503 62.401 63.100 -0.326 0.000 0.789 206 P CB 1.020 32.685 31.700 -0.059 0.000 0.933 207 A N 2.899 125.650 122.820 -0.114 0.000 2.409 207 A HA 0.022 4.337 4.320 -0.009 0.000 0.246 207 A C 1.714 179.190 177.584 -0.180 0.000 1.099 207 A CA 0.066 52.045 52.037 -0.097 0.000 0.789 207 A CB -0.438 18.581 19.000 0.031 0.000 1.053 207 A HN 0.465 nan 8.150 nan 0.000 0.503 208 V N -0.181 119.533 119.914 -0.332 0.000 2.317 208 V HA -0.206 3.909 4.120 -0.009 0.000 0.251 208 V C 1.253 177.025 176.094 -0.537 0.000 1.065 208 V CA 2.415 64.349 62.300 -0.611 0.000 1.049 208 V CB -0.685 30.577 31.823 -0.935 0.000 0.651 208 V HN 0.700 nan 8.190 nan 0.000 0.450 209 F N 0.564 120.518 119.950 0.007 0.000 2.684 209 F HA 0.456 4.977 4.527 -0.009 0.000 0.298 209 F C 0.741 176.585 175.800 0.074 0.000 1.120 209 F CA -0.865 57.159 58.000 0.039 0.000 1.332 209 F CB -0.151 38.889 39.000 0.065 0.000 0.986 209 F HN 0.235 nan 8.300 nan 0.000 0.524 210 E N 1.298 121.596 120.200 0.163 0.000 2.092 210 E HA 0.147 4.491 4.350 -0.009 0.000 0.271 210 E C -0.289 176.327 176.600 0.026 0.000 0.919 210 E CA -0.393 56.087 56.400 0.135 0.000 0.760 210 E CB 1.275 31.085 29.700 0.184 0.000 1.106 210 E HN 0.218 nan 8.360 nan 0.000 0.408 211 E N 3.238 123.434 120.200 -0.006 0.000 2.223 211 E HA 0.114 4.458 4.350 -0.009 0.000 0.282 211 E C -0.693 175.854 176.600 -0.088 0.000 1.046 211 E CA -0.489 55.890 56.400 -0.035 0.000 0.857 211 E CB 0.829 30.514 29.700 -0.024 0.000 1.055 211 E HN 0.187 nan 8.360 nan 0.000 0.409 212 V N 6.914 126.791 119.914 -0.061 0.000 2.470 212 V HA 0.112 4.227 4.120 -0.009 0.000 0.276 212 V C 0.741 176.785 176.094 -0.083 0.000 1.040 212 V CA 0.098 62.355 62.300 -0.071 0.000 1.008 212 V CB 0.404 32.211 31.823 -0.027 0.000 0.990 212 V HN 0.660 nan 8.190 nan 0.000 0.477 213 L N 3.432 124.584 121.223 -0.118 0.000 2.836 213 L HA 0.552 4.886 4.340 -0.009 0.000 0.216 213 L C 0.514 177.328 176.870 -0.093 0.000 1.861 213 L CA -1.033 53.745 54.840 -0.104 0.000 2.145 213 L CB 0.315 42.297 42.059 -0.127 0.000 2.671 213 L HN 0.652 nan 8.230 nan 0.000 0.594 214 D N 0.652 120.996 120.400 -0.092 0.000 2.360 214 D HA 0.201 4.836 4.640 -0.009 0.000 0.242 214 D C -0.532 175.714 176.300 -0.090 0.000 1.184 214 D CA -0.223 53.729 54.000 -0.079 0.000 0.930 214 D CB 1.242 41.998 40.800 -0.072 0.000 1.161 214 D HN 0.163 nan 8.370 nan 0.000 0.447 215 L N 0.233 121.412 121.223 -0.073 0.000 2.334 215 L HA 0.289 4.624 4.340 -0.009 0.000 0.277 215 L C -0.216 176.611 176.870 -0.072 0.000 1.075 215 L CA -0.975 53.820 54.840 -0.075 0.000 0.804 215 L CB 1.724 43.750 42.059 -0.056 0.000 1.174 215 L HN 0.196 nan 8.230 nan 0.000 0.438 216 V N 1.786 121.652 119.914 -0.080 0.000 2.384 216 V HA 0.268 4.383 4.120 -0.009 0.000 0.287 216 V C -0.439 175.619 176.094 -0.060 0.000 1.020 216 V CA -0.913 61.343 62.300 -0.073 0.000 0.850 216 V CB 1.619 33.389 31.823 -0.088 0.000 0.987 216 V HN 0.598 nan 8.190 nan 0.000 0.436 217 D N 3.511 123.884 120.400 -0.046 0.000 2.304 217 D HA 0.460 5.094 4.640 -0.009 0.000 0.250 217 D C 0.360 176.642 176.300 -0.030 0.000 1.107 217 D CA 0.091 54.070 54.000 -0.035 0.000 0.885 217 D CB 2.149 42.933 40.800 -0.027 0.000 1.192 217 D HN 0.721 nan 8.370 nan 0.000 0.436 218 A N 2.265 125.069 122.820 -0.026 0.000 2.477 218 A HA 0.227 4.542 4.320 -0.009 0.000 0.246 218 A C 0.241 177.829 177.584 0.008 0.000 1.078 218 A CA -0.410 51.619 52.037 -0.014 0.000 0.770 218 A CB 0.395 19.386 19.000 -0.014 0.000 1.011 218 A HN 0.390 nan 8.150 nan 0.000 0.494 219 V N 3.886 123.820 119.914 0.033 0.000 2.455 219 V HA 0.133 4.248 4.120 -0.009 0.000 0.273 219 V C -0.112 176.005 176.094 0.038 0.000 1.045 219 V CA 0.000 62.319 62.300 0.032 0.000 0.976 219 V CB 0.536 32.382 31.823 0.037 0.000 0.993 219 V HN 0.614 nan 8.190 nan 0.000 0.475 220 I N 6.689 127.272 120.570 0.023 0.000 2.301 220 I HA 0.273 4.438 4.170 -0.009 0.000 0.292 220 I C 0.252 176.383 176.117 0.023 0.000 1.046 220 I CA 0.496 61.811 61.300 0.025 0.000 1.282 220 I CB 0.509 38.520 38.000 0.018 0.000 1.409 220 I HN 0.404 nan 8.210 nan 0.000 0.484 221 L N 5.857 127.097 121.223 0.028 0.000 2.439 221 L HA 0.655 4.989 4.340 -0.009 0.000 0.259 221 L C 0.717 177.609 176.870 0.037 0.000 1.129 221 L CA -0.461 54.391 54.840 0.021 0.000 0.803 221 L CB 1.122 43.187 42.059 0.009 0.000 1.161 221 L HN 0.680 nan 8.230 nan 0.000 0.462 222 T N -3.488 111.097 114.554 0.052 0.000 2.831 222 T HA 0.252 4.597 4.350 -0.009 0.000 0.287 222 T C 0.485 175.253 174.700 0.112 0.000 1.070 222 T CA -0.695 61.446 62.100 0.068 0.000 1.010 222 T CB 1.716 70.618 68.868 0.056 0.000 1.264 222 T HN 0.495 nan 8.240 nan 0.000 0.532 223 E N 0.236 120.496 120.200 0.100 0.000 2.153 223 E HA -0.027 4.318 4.350 -0.009 0.000 0.194 223 E C 1.295 177.990 176.600 0.158 0.000 0.988 223 E CA 1.272 57.744 56.400 0.120 0.000 0.811 223 E CB -0.075 29.664 29.700 0.065 0.000 0.746 223 E HN 0.596 nan 8.360 nan 0.000 0.466 224 K N -0.224 120.255 120.400 0.130 0.000 2.397 224 K HA 0.125 4.440 4.320 -0.009 0.000 0.202 224 K C -0.244 176.505 176.600 0.248 0.000 1.022 224 K CA 0.379 56.727 56.287 0.101 0.000 1.141 224 K CB 1.002 33.515 32.500 0.022 0.000 0.857 224 K HN 0.091 nan 8.250 nan 0.000 0.514 225 T N -2.246 112.512 114.554 0.340 0.000 2.896 225 T HA 0.780 5.124 4.350 -0.009 0.000 0.297 225 T C -1.072 173.591 174.700 -0.061 0.000 1.108 225 T CA -1.044 61.199 62.100 0.238 0.000 1.004 225 T CB 2.355 71.270 68.868 0.079 0.000 1.159 225 T HN 0.017 nan 8.240 nan 0.000 0.499 226 A N 1.308 123.921 122.820 -0.345 0.000 2.549 226 A HA 0.745 5.060 4.320 -0.009 0.000 0.297 226 A C -1.425 175.977 177.584 -0.304 0.000 1.061 226 A CA -0.878 50.810 52.037 -0.580 0.000 0.690 226 A CB 1.649 19.847 19.000 -1.336 0.000 1.287 226 A HN 1.056 nan 8.150 nan 0.000 0.402 227 L N 1.948 123.026 121.223 -0.242 0.000 2.265 227 L HA 0.501 4.836 4.340 -0.009 0.000 0.288 227 L C -0.264 176.491 176.870 -0.191 0.000 1.058 227 L CA -0.029 54.703 54.840 -0.181 0.000 0.809 227 L CB 0.483 42.434 42.059 -0.180 0.000 1.179 227 L HN 0.768 nan 8.230 nan 0.000 0.429 228 H N 5.725 124.633 119.070 -0.271 0.000 2.761 228 H HA 0.471 5.022 4.556 -0.009 0.000 0.284 228 H C -1.140 173.948 175.328 -0.400 0.000 1.105 228 H CA -0.272 55.595 56.048 -0.302 0.000 1.352 228 H CB 0.168 29.813 29.762 -0.195 0.000 1.423 228 H HN 0.635 nan 8.280 nan 0.000 0.464 229 L N 4.648 125.437 121.223 -0.724 0.000 2.334 229 L HA 0.606 4.940 4.340 -0.009 0.000 0.270 229 L C 0.139 176.356 176.870 -1.088 0.000 1.018 229 L CA -1.065 53.188 54.840 -0.978 0.000 0.811 229 L CB 1.826 43.128 42.059 -1.262 0.000 1.271 229 L HN 0.505 nan 8.230 nan 0.000 0.443 230 R N 0.731 120.777 120.500 -0.757 0.000 2.744 230 R HA 0.723 5.058 4.340 -0.009 0.000 0.279 230 R C -1.289 174.940 176.300 -0.118 0.000 0.977 230 R CA -0.558 55.294 56.100 -0.413 0.000 0.906 230 R CB 2.047 32.196 30.300 -0.251 0.000 1.197 230 R HN 0.709 nan 8.270 nan 0.000 0.463 231 A N 3.417 126.376 122.820 0.233 0.000 2.276 231 A HA 0.309 4.623 4.320 -0.009 0.000 0.300 231 A C 0.460 178.181 177.584 0.229 0.000 1.235 231 A CA -0.536 51.766 52.037 0.442 0.000 0.867 231 A CB 0.620 20.034 19.000 0.691 0.000 1.137 231 A HN 0.984 nan 8.150 nan 0.000 0.527 232 R N 0.719 121.314 120.500 0.158 0.000 2.115 232 R HA -0.021 4.314 4.340 -0.009 0.000 0.226 232 R C 0.911 177.265 176.300 0.091 0.000 1.100 232 R CA 1.280 57.439 56.100 0.098 0.000 0.980 232 R CB 0.165 30.517 30.300 0.087 0.000 0.875 232 R HN 0.862 nan 8.270 nan 0.000 0.445 233 Q N -0.090 119.773 119.800 0.105 0.000 2.511 233 Q HA 0.185 4.520 4.340 -0.009 0.000 0.289 233 Q C -1.579 174.505 176.000 0.140 0.000 1.021 233 Q CA -0.895 54.920 55.803 0.019 0.000 0.785 233 Q CB 1.531 30.142 28.738 -0.212 0.000 1.472 233 Q HN -0.047 nan 8.270 nan 0.000 0.411 234 N N 2.258 121.002 118.700 0.073 0.000 2.452 234 N HA 0.306 5.041 4.740 -0.009 0.000 0.266 234 N C -0.871 174.742 175.510 0.173 0.000 1.209 234 N CA 0.673 53.791 53.050 0.113 0.000 0.929 234 N CB -0.129 38.376 38.487 0.030 0.000 1.063 234 N HN 0.497 nan 8.380 nan 0.000 0.472 235 F N -1.086 118.853 119.950 -0.018 0.000 2.817 235 F HA 0.539 5.061 4.527 -0.008 0.000 0.317 235 F C -1.119 174.705 175.800 0.039 0.000 1.168 235 F CA -1.335 56.673 58.000 0.014 0.000 0.911 235 F CB 1.621 40.679 39.000 0.098 0.000 1.337 235 F HN 0.071 nan 8.300 nan 0.000 0.464 236 K N 2.207 122.519 120.400 -0.146 0.000 2.450 236 K HA 0.309 4.624 4.320 -0.009 0.000 0.257 236 K C -1.223 175.323 176.600 -0.090 0.000 0.953 236 K CA -0.724 55.391 56.287 -0.285 0.000 0.844 236 K CB 0.966 33.395 32.500 -0.119 0.000 1.103 236 K HN 0.757 nan 8.250 nan 0.000 0.429 237 D N 2.975 123.252 120.400 -0.205 0.000 2.393 237 D HA -0.045 4.590 4.640 -0.009 0.000 0.246 237 D C 1.238 177.627 176.300 0.147 0.000 1.275 237 D CA -0.246 53.859 54.000 0.174 0.000 0.979 237 D CB 0.540 41.501 40.800 0.268 0.000 1.101 237 D HN 0.449 nan 8.370 nan 0.000 0.505 238 L N -0.898 120.445 121.223 0.201 0.000 2.079 238 L HA -0.122 4.213 4.340 -0.009 0.000 0.210 238 L C 2.552 179.473 176.870 0.086 0.000 1.081 238 L CA 1.249 56.166 54.840 0.129 0.000 0.752 238 L CB -0.292 41.838 42.059 0.117 0.000 0.896 238 L HN 0.331 nan 8.230 nan 0.000 0.433 239 R N -0.237 120.320 120.500 0.094 0.000 2.323 239 R HA 0.042 4.377 4.340 -0.009 0.000 0.198 239 R C 1.024 177.324 176.300 -0.001 0.000 0.988 239 R CA 0.609 56.740 56.100 0.053 0.000 1.041 239 R CB 0.040 30.384 30.300 0.072 0.000 0.926 239 R HN 0.481 nan 8.270 nan 0.000 0.476 240 G N 1.038 109.822 108.800 -0.026 0.000 2.140 240 G HA2 -0.222 3.733 3.960 -0.009 0.000 0.211 240 G HA3 -0.222 3.733 3.960 -0.009 0.000 0.211 240 G C -0.333 174.476 174.900 -0.152 0.000 1.013 240 G CA 0.114 45.171 45.100 -0.071 0.000 0.705 240 G HN 0.266 nan 8.290 nan 0.000 0.508 241 V N -0.469 119.299 119.914 -0.244 0.000 2.448 241 V HA 0.907 5.022 4.120 -0.009 0.000 0.295 241 V C 0.407 176.038 176.094 -0.773 0.000 1.025 241 V CA 0.094 62.138 62.300 -0.426 0.000 0.859 241 V CB 1.439 33.017 31.823 -0.409 0.000 0.988 241 V HN 1.723 nan 8.190 nan 0.000 0.431 242 A N 6.215 128.622 122.820 -0.689 0.000 2.354 242 A HA 0.713 5.028 4.320 -0.009 0.000 0.269 242 A C -0.240 176.729 177.584 -1.025 0.000 1.109 242 A CA -0.250 51.360 52.037 -0.712 0.000 0.800 242 A CB 0.203 18.976 19.000 -0.379 0.000 1.045 242 A HN 1.046 nan 8.150 nan 0.000 0.489 243 H N 1.530 120.263 119.070 -0.561 0.000 2.679 243 H HA 0.379 4.930 4.556 -0.009 0.000 0.360 243 H C -0.482 174.766 175.328 -0.134 0.000 1.105 243 H CA -0.544 55.252 56.048 -0.420 0.000 1.196 243 H CB 1.420 30.806 29.762 -0.627 0.000 1.636 243 H HN 0.732 nan 8.280 nan 0.000 0.531 244 R N 0.596 121.145 120.500 0.081 0.000 2.532 244 R HA 0.282 4.616 4.340 -0.009 0.000 0.272 244 R C -0.025 176.381 176.300 0.178 0.000 1.032 244 R CA -0.715 55.445 56.100 0.101 0.000 1.089 244 R CB 0.793 31.127 30.300 0.056 0.000 1.098 244 R HN 0.474 nan 8.270 nan 0.000 0.526 245 T N 1.303 115.943 114.554 0.144 0.000 2.866 245 T HA 0.111 4.455 4.350 -0.009 0.000 0.293 245 T C 1.282 176.062 174.700 0.134 0.000 1.005 245 T CA 1.418 63.604 62.100 0.143 0.000 1.162 245 T CB 0.466 69.386 68.868 0.087 0.000 0.968 245 T HN 0.899 nan 8.240 nan 0.000 0.530 246 G N 3.164 112.053 108.800 0.147 0.000 2.241 246 G HA2 -0.223 3.732 3.960 -0.009 0.000 0.244 246 G HA3 -0.223 3.732 3.960 -0.009 0.000 0.244 246 G C -0.014 174.975 174.900 0.147 0.000 0.998 246 G CA -0.148 45.021 45.100 0.115 0.000 0.621 246 G HN 0.720 nan 8.290 nan 0.000 0.519 247 E N 1.373 121.703 120.200 0.215 0.000 2.384 247 E HA 0.398 4.742 4.350 -0.009 0.000 0.266 247 E C 0.068 176.890 176.600 0.371 0.000 1.012 247 E CA 0.338 56.901 56.400 0.272 0.000 0.901 247 E CB 0.574 30.446 29.700 0.285 0.000 0.967 247 E HN 0.597 nan 8.360 nan 0.000 0.435 248 E N 2.378 122.761 120.200 0.306 0.000 2.207 248 E HA 0.518 4.863 4.350 -0.009 0.000 0.270 248 E C -0.954 175.884 176.600 0.396 0.000 0.927 248 E CA -0.708 55.817 56.400 0.208 0.000 0.799 248 E CB 1.325 31.114 29.700 0.148 0.000 1.172 248 E HN 0.438 nan 8.360 nan 0.000 0.404 249 W N 1.393 122.736 121.300 0.072 0.000 2.959 249 W HA 0.593 5.247 4.660 -0.009 0.000 0.358 249 W C -2.274 174.282 176.519 0.062 0.000 1.228 249 W CA -0.937 56.446 57.345 0.063 0.000 1.183 249 W CB 0.541 30.019 29.460 0.030 0.000 1.467 249 W HN 0.279 nan 8.180 nan 0.000 0.578 250 L N 2.239 123.571 121.223 0.182 0.000 2.334 250 L HA 0.784 5.119 4.340 -0.009 0.000 0.273 250 L C -0.513 176.395 176.870 0.064 0.000 1.013 250 L CA -1.555 53.278 54.840 -0.011 0.000 0.816 250 L CB 1.616 43.631 42.059 -0.073 0.000 1.278 250 L HN 0.346 nan 8.230 nan 0.000 0.431 251 V N 0.528 120.382 119.914 -0.100 0.000 2.555 251 V HA 0.586 4.701 4.120 -0.009 0.000 0.302 251 V C 0.207 176.208 176.094 -0.155 0.000 1.038 251 V CA -0.449 61.804 62.300 -0.078 0.000 0.887 251 V CB 1.970 33.681 31.823 -0.187 0.000 0.991 251 V HN 0.945 nan 8.190 nan 0.000 0.434 252 T N 0.131 114.633 114.554 -0.087 0.000 2.910 252 T HA 0.469 4.814 4.350 -0.009 0.000 0.287 252 T C 1.131 175.833 174.700 0.003 0.000 1.050 252 T CA 0.043 62.087 62.100 -0.093 0.000 1.011 252 T CB 1.610 70.463 68.868 -0.026 0.000 1.195 252 T HN 0.594 nan 8.240 nan 0.000 0.540 253 V N -0.941 118.997 119.914 0.039 0.000 2.594 253 V HA -0.103 4.012 4.120 -0.009 0.000 0.253 253 V C 2.493 178.625 176.094 0.064 0.000 1.069 253 V CA 1.505 63.840 62.300 0.058 0.000 1.082 253 V CB -1.593 30.273 31.823 0.072 0.000 0.680 253 V HN 0.782 nan 8.190 nan 0.000 0.469 254 Q N 0.712 120.556 119.800 0.073 0.000 2.124 254 Q HA -0.141 4.194 4.340 -0.009 0.000 0.202 254 Q C 2.031 178.070 176.000 0.064 0.000 0.977 254 Q CA 2.098 57.943 55.803 0.069 0.000 0.850 254 Q CB -0.424 28.361 28.738 0.078 0.000 0.901 254 Q HN 0.729 nan 8.270 nan 0.000 0.429 255 D N -0.887 119.553 120.400 0.065 0.000 2.084 255 D HA -0.040 4.595 4.640 -0.009 0.000 0.196 255 D C 0.446 176.798 176.300 0.087 0.000 0.985 255 D CA 1.274 55.320 54.000 0.076 0.000 0.826 255 D CB 0.178 41.027 40.800 0.081 0.000 0.978 255 D HN 0.161 nan 8.370 nan 0.000 0.456 256 T N -1.366 113.240 114.554 0.087 0.000 2.893 256 T HA 0.078 4.423 4.350 -0.009 0.000 0.337 256 T C -0.084 174.662 174.700 0.076 0.000 1.587 256 T CA -0.603 61.551 62.100 0.091 0.000 1.066 256 T CB 1.850 70.798 68.868 0.132 0.000 1.414 256 T HN -0.121 nan 8.240 nan 0.000 0.488 257 E N 1.190 121.428 120.200 0.062 0.000 2.208 257 E HA 0.310 4.655 4.350 -0.009 0.000 0.193 257 E C 0.369 177.001 176.600 0.053 0.000 0.988 257 E CA 0.661 57.092 56.400 0.052 0.000 0.828 257 E CB 0.167 29.891 29.700 0.041 0.000 0.763 257 E HN 0.664 nan 8.360 nan 0.000 0.478 258 A N 0.193 123.052 122.820 0.065 0.000 2.459 258 A HA 0.425 4.740 4.320 -0.009 0.000 0.296 258 A C -1.818 175.827 177.584 0.102 0.000 1.039 258 A CA -0.604 51.472 52.037 0.066 0.000 0.698 258 A CB 1.010 20.031 19.000 0.034 0.000 1.261 258 A HN 0.315 nan 8.150 nan 0.000 0.405 259 H N 1.291 120.370 119.070 0.015 0.000 2.539 259 H HA 0.599 5.150 4.556 -0.008 0.000 0.332 259 H C -1.160 174.175 175.328 0.012 0.000 1.031 259 H CA -0.340 55.724 56.048 0.026 0.000 1.206 259 H CB 1.525 31.308 29.762 0.035 0.000 1.446 259 H HN 0.415 nan 8.280 nan 0.000 0.496 260 V N 8.191 127.901 119.914 -0.339 0.000 2.368 260 V HA 0.217 4.332 4.120 -0.009 0.000 0.266 260 V C -2.035 173.912 176.094 -0.246 0.000 1.045 260 V CA -1.713 60.459 62.300 -0.213 0.000 0.899 260 V CB 0.752 32.473 31.823 -0.171 0.000 1.006 260 V HN 0.836 nan 8.190 nan 0.000 0.470 261 P HA 0.069 nan 4.420 nan 0.000 0.262 261 P C -0.201 177.080 177.300 -0.032 0.000 1.199 261 P CA 0.191 63.327 63.100 0.060 0.000 0.763 261 P CB 0.378 32.094 31.700 0.027 0.000 0.790 262 D N 1.933 122.336 120.400 0.006 0.000 2.398 262 D HA -0.023 4.612 4.640 -0.009 0.000 0.247 262 D C 1.421 177.602 176.300 -0.200 0.000 1.227 262 D CA -0.360 53.591 54.000 -0.080 0.000 0.980 262 D CB 1.294 42.099 40.800 0.009 0.000 1.106 262 D HN 0.014 nan 8.370 nan 0.000 0.493 263 V N 1.939 121.641 119.914 -0.353 0.000 2.469 263 V HA -0.260 3.854 4.120 -0.009 0.000 0.251 263 V C 0.811 176.584 176.094 -0.535 0.000 1.064 263 V CA 1.752 63.755 62.300 -0.496 0.000 1.066 263 V CB -0.524 30.887 31.823 -0.688 0.000 0.667 263 V HN 0.470 nan 8.190 nan 0.000 0.461 264 Y N 0.285 120.366 120.300 -0.366 0.000 2.524 264 Y HA 0.458 5.003 4.550 -0.009 0.000 0.266 264 Y C 0.881 176.515 175.900 -0.443 0.000 1.180 264 Y CA -1.057 56.737 58.100 -0.509 0.000 1.244 264 Y CB -0.089 37.831 38.460 -0.901 0.000 1.125 264 Y HN 0.368 nan 8.280 nan 0.000 0.524 265 E N 1.170 121.275 120.200 -0.159 0.000 2.204 265 E HA 0.291 4.636 4.350 -0.009 0.000 0.276 265 E C -0.617 175.940 176.600 -0.071 0.000 0.974 265 E CA -0.625 55.769 56.400 -0.010 0.000 0.815 265 E CB 1.769 31.542 29.700 0.122 0.000 1.119 265 E HN 0.168 nan 8.360 nan 0.000 0.393 266 E N 2.613 122.741 120.200 -0.121 0.000 2.191 266 E HA 0.239 4.584 4.350 -0.009 0.000 0.263 266 E C -1.184 175.287 176.600 -0.215 0.000 0.881 266 E CA -0.725 55.592 56.400 -0.138 0.000 0.757 266 E CB 1.467 31.097 29.700 -0.117 0.000 1.147 266 E HN 0.196 nan 8.360 nan 0.000 0.414 267 V N 6.252 126.063 119.914 -0.171 0.000 2.470 267 V HA -0.005 4.110 4.120 -0.009 0.000 0.276 267 V C 0.880 176.851 176.094 -0.205 0.000 1.040 267 V CA 0.079 62.263 62.300 -0.193 0.000 1.008 267 V CB 0.849 32.602 31.823 -0.117 0.000 0.990 267 V HN 0.791 nan 8.190 nan 0.000 0.477 268 L N 4.249 125.292 121.223 -0.300 0.000 2.357 268 L HA 0.537 4.872 4.340 -0.009 0.000 0.211 268 L C 1.077 177.891 176.870 -0.094 0.000 1.075 268 L CA 1.440 56.122 54.840 -0.263 0.000 0.830 268 L CB -0.389 41.328 42.059 -0.570 0.000 0.996 268 L HN 0.885 nan 8.230 nan 0.000 0.467 269 G N -2.026 106.741 108.800 -0.055 0.000 2.342 269 G HA2 0.426 4.380 3.960 -0.009 0.000 0.297 269 G HA3 0.426 4.380 3.960 -0.009 0.000 0.297 269 G C -1.978 172.920 174.900 -0.003 0.000 1.313 269 G CA -0.544 44.557 45.100 0.003 0.000 0.830 269 G HN -0.323 nan 8.290 nan 0.000 0.506 270 V N 0.859 120.766 119.914 -0.011 0.000 2.334 270 V HA 0.466 4.580 4.120 -0.009 0.000 0.281 270 V C 0.264 176.348 176.094 -0.017 0.000 1.016 270 V CA -0.659 61.625 62.300 -0.027 0.000 0.832 270 V CB 1.116 32.925 31.823 -0.024 0.000 0.999 270 V HN 0.636 nan 8.190 nan 0.000 0.439 271 V N 8.609 128.501 119.914 -0.037 0.000 2.488 271 V HA 0.281 4.396 4.120 -0.009 0.000 0.277 271 V C -1.787 174.370 176.094 0.104 0.000 1.046 271 V CA -1.351 60.948 62.300 -0.001 0.000 0.986 271 V CB 1.382 33.183 31.823 -0.037 0.000 0.989 271 V HN 0.712 nan 8.190 nan 0.000 0.475 272 P HA 0.307 nan 4.420 nan 0.000 0.282 272 P C -0.162 177.185 177.300 0.077 0.000 1.249 272 P CA -0.459 62.699 63.100 0.096 0.000 0.806 272 P CB 1.326 33.027 31.700 0.002 0.000 0.984 273 I N 1.958 122.508 120.570 -0.032 0.000 2.692 273 I HA 0.038 4.203 4.170 -0.009 0.000 0.284 273 I C 0.041 175.907 176.117 -0.418 0.000 1.159 273 I CA 0.357 61.353 61.300 -0.507 0.000 1.423 273 I CB 0.583 38.161 38.000 -0.703 0.000 1.380 273 I HN 0.281 nan 8.210 nan 0.000 0.580 274 T N 5.478 119.661 114.554 -0.619 0.000 2.743 274 T HA 0.243 4.588 4.350 -0.009 0.000 0.293 274 T C -0.261 174.171 174.700 -0.446 0.000 0.945 274 T CA -0.331 61.423 62.100 -0.577 0.000 1.030 274 T CB 0.543 68.867 68.868 -0.907 0.000 0.912 274 T HN 0.575 nan 8.240 nan 0.000 0.483 275 T N 5.152 119.555 114.554 -0.251 0.000 2.788 275 T HA 0.410 4.755 4.350 -0.009 0.000 0.296 275 T C 0.094 174.753 174.700 -0.067 0.000 1.009 275 T CA -0.622 61.400 62.100 -0.129 0.000 0.949 275 T CB 0.195 69.001 68.868 -0.103 0.000 0.946 275 T HN 0.379 nan 8.240 nan 0.000 0.453 276 L N 3.385 124.630 121.223 0.036 0.000 2.257 276 L HA 0.517 4.852 4.340 -0.009 0.000 0.290 276 L C 1.332 178.297 176.870 0.158 0.000 1.044 276 L CA -0.797 54.108 54.840 0.108 0.000 0.810 276 L CB 0.682 42.849 42.059 0.180 0.000 1.193 276 L HN 0.702 nan 8.230 nan 0.000 0.425 277 G N 3.523 112.490 108.800 0.279 0.000 2.583 277 G HA2 0.183 4.138 3.960 -0.009 0.000 0.275 277 G HA3 0.183 4.138 3.960 -0.009 0.000 0.275 277 G C -1.496 173.471 174.900 0.113 0.000 1.342 277 G CA -0.641 44.589 45.100 0.216 0.000 1.030 277 G HN 0.470 nan 8.290 nan 0.000 0.520 278 P HA -0.054 nan 4.420 nan 0.000 0.216 278 P C 1.161 178.453 177.300 -0.013 0.000 1.153 278 P CA 1.043 64.148 63.100 0.008 0.000 0.844 278 P CB 0.248 31.943 31.700 -0.008 0.000 0.787 279 R N -1.144 119.288 120.500 -0.113 0.000 2.391 279 R HA 0.130 4.465 4.340 -0.009 0.000 0.249 279 R C 0.271 176.489 176.300 -0.137 0.000 0.957 279 R CA -0.073 55.957 56.100 -0.117 0.000 1.093 279 R CB -0.265 29.940 30.300 -0.158 0.000 1.156 279 R HN 0.399 nan 8.270 nan 0.000 0.526 280 H N 0.117 119.232 119.070 0.074 0.000 2.499 280 H HA 0.250 4.800 4.556 -0.009 0.000 0.340 280 H C -0.533 174.887 175.328 0.153 0.000 1.148 280 H CA -0.618 55.467 56.048 0.061 0.000 1.215 280 H CB 1.345 31.115 29.762 0.013 0.000 1.529 280 H HN 0.045 nan 8.280 nan 0.000 0.510 281 Y N -0.230 120.166 120.300 0.161 0.000 2.677 281 Y HA 0.588 5.133 4.550 -0.007 0.000 0.334 281 Y C -0.829 175.123 175.900 0.086 0.000 1.154 281 Y CA -1.258 56.901 58.100 0.099 0.000 1.070 281 Y CB 0.976 39.473 38.460 0.061 0.000 1.294 281 Y HN 0.814 nan 8.280 nan 0.000 0.475 282 C N -0.198 119.203 119.300 0.168 0.000 3.321 282 C HA 0.887 5.342 4.460 -0.009 0.000 0.329 282 C C -1.634 173.480 174.990 0.207 0.000 1.394 282 C CA -1.047 57.998 59.018 0.045 0.000 1.291 282 C CB 1.361 29.135 27.740 0.056 0.000 1.606 282 C HN 0.909 nan 8.230 nan 0.000 0.463 283 V N 2.225 122.223 119.914 0.139 0.000 2.380 283 V HA 0.389 4.504 4.120 -0.009 0.000 0.286 283 V C -0.065 176.088 176.094 0.098 0.000 1.015 283 V CA -0.158 62.224 62.300 0.136 0.000 0.834 283 V CB 1.180 33.092 31.823 0.148 0.000 1.009 283 V HN 0.784 nan 8.190 nan 0.000 0.428 284 I N 5.711 126.336 120.570 0.090 0.000 2.452 284 I HA 0.147 4.311 4.170 -0.009 0.000 0.287 284 I C -0.341 175.814 176.117 0.063 0.000 1.079 284 I CA -0.174 61.179 61.300 0.089 0.000 1.387 284 I CB 0.818 38.868 38.000 0.084 0.000 1.404 284 I HN 0.331 nan 8.210 nan 0.000 0.522 285 L N 6.543 127.801 121.223 0.058 0.000 2.326 285 L HA 0.243 4.578 4.340 -0.009 0.000 0.278 285 L C 0.041 176.937 176.870 0.043 0.000 1.092 285 L CA 0.096 54.963 54.840 0.045 0.000 0.810 285 L CB 0.243 42.326 42.059 0.039 0.000 1.153 285 L HN 0.531 nan 8.230 nan 0.000 0.439 286 D N 1.552 121.975 120.400 0.038 0.000 2.812 286 D HA -0.147 4.487 4.640 -0.009 0.000 0.237 286 D C -2.341 173.984 176.300 0.041 0.000 1.162 286 D CA 0.124 54.146 54.000 0.037 0.000 0.740 286 D CB -1.056 39.766 40.800 0.036 0.000 1.000 286 D HN 0.273 nan 8.370 nan 0.000 0.416 287 P HA 0.159 nan 4.420 nan 0.000 0.272 287 P C 0.351 177.674 177.300 0.038 0.000 1.254 287 P CA -0.462 62.660 63.100 0.037 0.000 0.795 287 P CB 0.641 32.353 31.700 0.022 0.000 1.022 288 M N -0.149 119.476 119.600 0.041 0.000 2.654 288 M HA 0.554 5.029 4.480 -0.009 0.000 0.310 288 M C 0.998 177.319 176.300 0.035 0.000 1.211 288 M CA -0.203 55.124 55.300 0.045 0.000 0.947 288 M CB 1.207 33.843 32.600 0.061 0.000 1.647 288 M HN 0.546 nan 8.290 nan 0.000 0.481 289 G N 2.618 111.439 108.800 0.036 0.000 2.448 289 G HA2 -0.240 3.714 3.960 -0.009 0.000 1.023 289 G HA3 -0.240 3.714 3.960 -0.009 0.000 1.023 289 G C -1.564 173.348 174.900 0.020 0.000 1.373 289 G CA 0.339 45.455 45.100 0.028 0.000 0.841 289 G HN 0.694 nan 8.290 nan 0.000 0.583 290 P HA -0.202 nan 4.420 nan 0.000 0.226 290 P C 1.314 178.624 177.300 0.017 0.000 1.154 290 P CA 2.007 65.116 63.100 0.015 0.000 0.901 290 P CB -0.315 31.390 31.700 0.008 0.000 0.788 291 D N -1.763 118.647 120.400 0.017 0.000 2.569 291 D HA -0.243 4.392 4.640 -0.009 0.000 0.191 291 D C 1.786 178.099 176.300 0.023 0.000 1.042 291 D CA 2.870 56.881 54.000 0.018 0.000 0.873 291 D CB -0.970 39.843 40.800 0.022 0.000 0.946 291 D HN 0.410 nan 8.370 nan 0.000 0.467 292 G N -1.351 107.469 108.800 0.034 0.000 2.491 292 G HA2 -0.244 3.711 3.960 -0.009 0.000 0.203 292 G HA3 -0.244 3.711 3.960 -0.009 0.000 0.203 292 G C 0.121 175.057 174.900 0.061 0.000 1.052 292 G CA 0.108 45.237 45.100 0.049 0.000 0.675 292 G HN 0.395 nan 8.290 nan 0.000 0.504 293 K N 1.476 121.905 120.400 0.049 0.000 2.202 293 K HA 0.313 4.628 4.320 -0.009 0.000 0.264 293 K C -0.009 176.620 176.600 0.049 0.000 1.010 293 K CA -0.517 55.800 56.287 0.051 0.000 0.940 293 K CB 0.391 32.916 32.500 0.041 0.000 0.983 293 K HN 0.265 nan 8.250 nan 0.000 0.475 294 N N 2.578 121.308 118.700 0.051 0.000 2.483 294 N HA -0.047 4.687 4.740 -0.009 0.000 0.264 294 N C -0.433 175.099 175.510 0.037 0.000 1.197 294 N CA 0.287 53.364 53.050 0.046 0.000 0.927 294 N CB 0.703 39.218 38.487 0.047 0.000 1.065 294 N HN 0.372 nan 8.380 nan 0.000 0.461 295 Q N 2.799 122.619 119.800 0.033 0.000 2.513 295 Q HA 0.097 4.432 4.340 -0.009 0.000 0.227 295 Q C 1.270 177.287 176.000 0.028 0.000 1.257 295 Q CA -0.097 55.722 55.803 0.027 0.000 0.915 295 Q CB 0.273 29.025 28.738 0.024 0.000 1.507 295 Q HN 0.503 nan 8.270 nan 0.000 0.543 296 L N 0.396 121.636 121.223 0.028 0.000 2.187 296 L HA -0.109 4.226 4.340 -0.009 0.000 0.213 296 L C 1.344 178.230 176.870 0.026 0.000 1.100 296 L CA 0.944 55.801 54.840 0.028 0.000 0.765 296 L CB -0.038 42.037 42.059 0.027 0.000 0.904 296 L HN 0.587 nan 8.230 nan 0.000 0.437 297 G N -0.365 108.449 108.800 0.024 0.000 4.873 297 G HA2 0.423 4.377 3.960 -0.009 0.000 0.314 297 G HA3 0.423 4.377 3.960 -0.009 0.000 0.314 297 G C -0.250 174.664 174.900 0.024 0.000 1.426 297 G CA -0.204 44.910 45.100 0.023 0.000 1.136 297 G HN -0.042 nan 8.290 nan 0.000 0.589 298 Q N 0.023 119.838 119.800 0.025 0.000 2.511 298 Q HA 0.480 4.814 4.340 -0.009 0.000 0.289 298 Q C -0.886 175.131 176.000 0.028 0.000 1.021 298 Q CA -0.501 55.317 55.803 0.025 0.000 0.785 298 Q CB 2.702 31.453 28.738 0.022 0.000 1.472 298 Q HN 0.343 nan 8.270 nan 0.000 0.411 299 K N 0.734 121.151 120.400 0.028 0.000 2.375 299 K HA 0.646 4.961 4.320 -0.009 0.000 0.249 299 K C -0.719 175.895 176.600 0.024 0.000 0.942 299 K CA -0.783 55.524 56.287 0.032 0.000 0.806 299 K CB 2.985 35.509 32.500 0.040 0.000 1.227 299 K HN 0.321 nan 8.250 nan 0.000 0.430 300 R N 2.209 122.723 120.500 0.023 0.000 2.502 300 R HA 0.292 4.627 4.340 -0.009 0.000 0.300 300 R C -1.241 175.066 176.300 0.012 0.000 0.984 300 R CA -0.553 55.549 56.100 0.003 0.000 0.882 300 R CB 1.434 31.723 30.300 -0.020 0.000 1.180 300 R HN 0.386 nan 8.270 nan 0.000 0.444 301 V N 4.987 124.906 119.914 0.008 0.000 2.530 301 V HA 0.275 4.390 4.120 -0.009 0.000 0.282 301 V C -0.001 176.091 176.094 -0.003 0.000 1.048 301 V CA -0.277 62.041 62.300 0.031 0.000 0.997 301 V CB 1.413 33.227 31.823 -0.014 0.000 0.987 301 V HN 0.457 nan 8.190 nan 0.000 0.477 302 V N 5.049 124.986 119.914 0.039 0.000 2.735 302 V HA 0.657 4.772 4.120 -0.009 0.000 0.310 302 V C -0.218 175.934 176.094 0.097 0.000 1.061 302 V CA -0.836 61.452 62.300 -0.020 0.000 0.913 302 V CB 1.946 33.658 31.823 -0.186 0.000 1.005 302 V HN 0.932 nan 8.190 nan 0.000 0.428 303 K N 1.915 122.354 120.400 0.064 0.000 2.533 303 K HA 0.655 4.970 4.320 -0.009 0.000 0.272 303 K C -0.001 176.652 176.600 0.088 0.000 0.985 303 K CA 0.040 56.393 56.287 0.111 0.000 0.876 303 K CB 2.201 34.728 32.500 0.046 0.000 1.452 303 K HN 1.397 nan 8.250 nan 0.000 0.439 304 G N 2.918 111.782 108.800 0.107 0.000 2.460 304 G HA2 -0.241 3.713 3.960 -0.009 0.000 0.259 304 G HA3 -0.241 3.713 3.960 -0.009 0.000 0.259 304 G C -0.194 174.743 174.900 0.063 0.000 0.959 304 G CA 0.986 46.128 45.100 0.070 0.000 1.330 304 G HN 0.917 nan 8.290 nan 0.000 0.451 305 E N -0.674 119.571 120.200 0.076 0.000 2.332 305 E HA -0.224 4.121 4.350 -0.009 0.000 0.162 305 E C 0.337 176.976 176.600 0.064 0.000 1.637 305 E CA 1.637 58.076 56.400 0.066 0.000 0.654 305 E CB -0.460 29.266 29.700 0.043 0.000 1.072 305 E HN 0.755 nan 8.360 nan 0.000 0.336 306 K N 0.713 121.168 120.400 0.090 0.000 2.395 306 K HA 0.606 4.921 4.320 -0.009 0.000 0.247 306 K C -1.125 175.556 176.600 0.135 0.000 0.973 306 K CA -0.855 55.495 56.287 0.105 0.000 0.828 306 K CB 2.176 34.741 32.500 0.107 0.000 1.272 306 K HN 0.082 nan 8.250 nan 0.000 0.439 307 S N 1.410 117.188 115.700 0.130 0.000 2.575 307 S HA 0.695 5.160 4.470 -0.009 0.000 0.278 307 S C -1.523 173.133 174.600 0.094 0.000 1.139 307 S CA -0.797 57.428 58.200 0.043 0.000 0.954 307 S CB 0.692 63.848 63.200 -0.073 0.000 1.054 307 S HN 0.557 nan 8.310 nan 0.000 0.483 308 F N -0.091 119.704 119.950 -0.258 0.000 2.773 308 F HA 0.791 5.314 4.527 -0.007 0.000 0.314 308 F C -2.192 173.383 175.800 -0.375 0.000 1.160 308 F CA -1.576 56.269 58.000 -0.259 0.000 0.920 308 F CB 0.636 39.588 39.000 -0.079 0.000 1.323 308 F HN 0.354 nan 8.300 nan 0.000 0.457 309 F N 2.594 122.552 119.950 0.013 0.000 2.420 309 F HA 0.557 5.079 4.527 -0.009 0.000 0.342 309 F C 0.090 175.908 175.800 0.031 0.000 1.113 309 F CA -0.844 57.098 58.000 -0.096 0.000 1.059 309 F CB 1.497 40.483 39.000 -0.023 0.000 1.128 309 F HN 0.365 nan 8.300 nan 0.000 0.475 310 L N 4.550 125.822 121.223 0.080 0.000 2.513 310 L HA 0.033 4.368 4.340 -0.009 0.000 0.272 310 L C 0.447 177.373 176.870 0.093 0.000 1.187 310 L CA -0.179 54.738 54.840 0.128 0.000 0.895 310 L CB 0.113 42.186 42.059 0.023 0.000 1.147 310 L HN 0.527 nan 8.230 nan 0.000 0.483 311 Q N 4.465 124.332 119.800 0.111 0.000 2.382 311 Q HA 0.284 4.619 4.340 -0.009 0.000 0.229 311 Q C -2.123 173.860 176.000 -0.030 0.000 1.006 311 Q CA -1.885 53.950 55.803 0.053 0.000 0.916 311 Q CB 0.189 28.984 28.738 0.096 0.000 1.235 311 Q HN 0.320 nan 8.270 nan 0.000 0.512 312 P HA -0.007 nan 4.420 nan 0.000 0.263 312 P C 0.544 177.859 177.300 0.025 0.000 1.195 312 P CA 1.234 64.302 63.100 -0.053 0.000 0.762 312 P CB 0.194 31.970 31.700 0.126 0.000 0.799 313 G N 2.159 110.969 108.800 0.017 0.000 2.258 313 G HA2 -0.219 3.736 3.960 -0.009 0.000 0.233 313 G HA3 -0.219 3.736 3.960 -0.009 0.000 0.233 313 G C 0.109 175.027 174.900 0.030 0.000 1.006 313 G CA -0.314 44.807 45.100 0.036 0.000 0.620 313 G HN 0.542 nan 8.290 nan 0.000 0.511 314 E N 0.830 121.047 120.200 0.029 0.000 2.374 314 E HA 0.601 4.946 4.350 -0.009 0.000 0.260 314 E C 0.637 177.258 176.600 0.034 0.000 1.101 314 E CA -0.011 56.416 56.400 0.045 0.000 0.907 314 E CB 0.587 30.332 29.700 0.076 0.000 1.014 314 E HN 0.741 nan 8.360 nan 0.000 0.427 315 R N 0.260 120.787 120.500 0.044 0.000 2.690 315 R HA 0.377 4.712 4.340 -0.009 0.000 0.269 315 R C -1.732 174.594 176.300 0.044 0.000 1.037 315 R CA -0.975 55.144 56.100 0.031 0.000 0.877 315 R CB 0.280 30.590 30.300 0.017 0.000 1.255 315 R HN 0.169 nan 8.270 nan 0.000 0.467 316 L N 1.877 123.118 121.223 0.029 0.000 2.350 316 L HA 0.270 4.605 4.340 -0.009 0.000 0.275 316 L C 1.684 178.564 176.870 0.018 0.000 1.099 316 L CA 0.139 54.996 54.840 0.030 0.000 0.808 316 L CB 1.126 43.188 42.059 0.004 0.000 1.149 316 L HN 0.957 nan 8.230 nan 0.000 0.442 317 E N 2.109 122.325 120.200 0.026 0.000 2.028 317 E HA -0.039 4.306 4.350 -0.009 0.000 0.190 317 E C 0.374 176.977 176.600 0.005 0.000 0.984 317 E CA 1.124 57.539 56.400 0.025 0.000 0.800 317 E CB 0.290 30.017 29.700 0.046 0.000 0.758 317 E HN 0.442 nan 8.360 nan 0.000 0.448 318 R N -0.367 120.124 120.500 -0.015 0.000 2.718 318 R HA 0.228 4.563 4.340 -0.009 0.000 0.307 318 R C 0.030 176.283 176.300 -0.078 0.000 1.244 318 R CA 0.087 56.163 56.100 -0.040 0.000 1.348 318 R CB 1.182 31.461 30.300 -0.036 0.000 1.304 318 R HN 0.356 nan 8.270 nan 0.000 0.663 319 G N 1.563 110.323 108.800 -0.067 0.000 2.581 319 G HA2 -0.336 3.619 3.960 -0.009 0.000 0.291 319 G HA3 -0.336 3.619 3.960 -0.009 0.000 0.291 319 G C 0.133 174.955 174.900 -0.130 0.000 1.277 319 G CA -0.255 44.792 45.100 -0.090 0.000 0.959 319 G HN 0.337 nan 8.290 nan 0.000 0.554 320 I N 1.955 122.424 120.570 -0.168 0.000 2.363 320 I HA 0.200 4.365 4.170 -0.009 0.000 0.292 320 I C 0.876 176.841 176.117 -0.254 0.000 1.075 320 I CA 0.114 61.277 61.300 -0.227 0.000 1.333 320 I CB 0.610 38.421 38.000 -0.315 0.000 1.415 320 I HN 0.394 nan 8.210 nan 0.000 0.502 321 Q N 4.722 124.306 119.800 -0.360 0.000 2.205 321 Q HA 0.309 4.644 4.340 -0.009 0.000 0.249 321 Q C -0.943 174.891 176.000 -0.275 0.000 0.948 321 Q CA -0.901 54.639 55.803 -0.439 0.000 0.895 321 Q CB 1.719 29.952 28.738 -0.843 0.000 1.249 321 Q HN 0.422 nan 8.270 nan 0.000 0.458 322 D N 1.124 121.442 120.400 -0.137 0.000 2.277 322 D HA 0.161 4.796 4.640 -0.009 0.000 0.249 322 D C -0.403 175.944 176.300 0.080 0.000 1.134 322 D CA -0.213 53.791 54.000 0.006 0.000 0.863 322 D CB 1.403 42.181 40.800 -0.036 0.000 1.143 322 D HN 0.149 nan 8.370 nan 0.000 0.458 323 V N 3.011 123.063 119.914 0.230 0.000 2.872 323 V HA -0.125 3.989 4.120 -0.009 0.000 0.307 323 V C 0.145 176.337 176.094 0.163 0.000 1.072 323 V CA 0.125 62.616 62.300 0.317 0.000 1.148 323 V CB -0.137 31.814 31.823 0.214 0.000 0.954 323 V HN 0.402 nan 8.190 nan 0.000 0.490 324 Y N 2.707 123.115 120.300 0.180 0.000 2.537 324 Y HA 0.188 4.734 4.550 -0.007 0.000 0.339 324 Y C 0.577 176.540 175.900 0.105 0.000 1.066 324 Y CA 0.284 58.473 58.100 0.149 0.000 1.357 324 Y CB 0.868 39.440 38.460 0.187 0.000 1.175 324 Y HN 0.369 nan 8.280 nan 0.000 0.525 325 V N 7.843 127.852 119.914 0.157 0.000 2.096 325 V HA 0.187 4.302 4.120 -0.009 0.000 0.259 325 V C -0.230 175.926 176.094 0.105 0.000 1.420 325 V CA -0.377 61.986 62.300 0.105 0.000 1.336 325 V CB -1.001 30.851 31.823 0.048 0.000 1.394 325 V HN 0.598 nan 8.190 nan 0.000 0.494 326 L N 5.821 127.118 121.223 0.124 0.000 2.369 326 L HA 0.222 4.557 4.340 -0.009 0.000 0.279 326 L C 1.742 178.643 176.870 0.052 0.000 1.108 326 L CA 0.457 55.347 54.840 0.083 0.000 0.852 326 L CB 1.257 43.353 42.059 0.061 0.000 1.169 326 L HN 0.794 nan 8.230 nan 0.000 0.452 327 S N 2.715 118.438 115.700 0.039 0.000 2.355 327 S HA -0.130 4.335 4.470 -0.009 0.000 0.210 327 S C 1.175 175.788 174.600 0.021 0.000 1.035 327 S CA 1.264 59.480 58.200 0.028 0.000 1.011 327 S CB 0.103 63.316 63.200 0.022 0.000 1.000 327 S HN 0.832 nan 8.310 nan 0.000 0.423 328 E N -1.266 118.943 120.200 0.015 0.000 1.964 328 E HA 0.032 4.377 4.350 -0.009 0.000 0.242 328 E C 1.165 177.769 176.600 0.006 0.000 1.079 328 E CA 0.035 56.442 56.400 0.011 0.000 1.600 328 E CB -0.596 29.110 29.700 0.011 0.000 3.831 328 E HN 0.426 nan 8.360 nan 0.000 0.963 329 Q N 1.168 120.972 119.800 0.006 0.000 2.228 329 Q HA 0.205 4.539 4.340 -0.009 0.000 0.211 329 Q C -0.442 175.559 176.000 0.002 0.000 0.890 329 Q CA 0.105 55.909 55.803 0.003 0.000 0.953 329 Q CB 0.592 29.333 28.738 0.004 0.000 1.053 329 Q HN 0.111 nan 8.270 nan 0.000 0.471 330 Q N -1.452 118.349 119.800 0.003 0.000 2.387 330 Q HA 0.735 5.069 4.340 -0.009 0.000 0.273 330 Q C -0.817 175.175 176.000 -0.013 0.000 1.089 330 Q CA -0.716 55.089 55.803 0.003 0.000 0.824 330 Q CB 2.315 31.065 28.738 0.019 0.000 1.367 330 Q HN 0.280 nan 8.270 nan 0.000 0.443 331 G N 0.631 109.414 108.800 -0.028 0.000 2.649 331 G HA2 0.628 4.583 3.960 -0.009 0.000 0.290 331 G HA3 0.628 4.583 3.960 -0.009 0.000 0.290 331 G C -1.867 172.967 174.900 -0.109 0.000 1.426 331 G CA -0.644 44.412 45.100 -0.072 0.000 0.794 331 G HN 0.409 nan 8.290 nan 0.000 0.483 332 L N 0.544 121.645 121.223 -0.204 0.000 2.381 332 L HA 0.512 4.847 4.340 -0.009 0.000 0.274 332 L C -0.490 176.183 176.870 -0.328 0.000 0.988 332 L CA -0.698 53.975 54.840 -0.277 0.000 0.824 332 L CB 2.245 44.038 42.059 -0.443 0.000 1.263 332 L HN 0.394 nan 8.230 nan 0.000 0.410 333 L N 4.896 125.952 121.223 -0.278 0.000 2.283 333 L HA 0.471 4.806 4.340 -0.009 0.000 0.287 333 L C -0.730 175.875 176.870 -0.441 0.000 1.073 333 L CA -0.149 54.499 54.840 -0.320 0.000 0.822 333 L CB 0.497 42.436 42.059 -0.201 0.000 1.186 333 L HN 0.531 nan 8.230 nan 0.000 0.436 334 L N 5.126 125.907 121.223 -0.738 0.000 2.332 334 L HA 0.609 4.944 4.340 -0.009 0.000 0.269 334 L C -0.455 175.834 176.870 -0.970 0.000 1.016 334 L CA -0.824 53.465 54.840 -0.918 0.000 0.809 334 L CB 1.751 43.030 42.059 -1.301 0.000 1.280 334 L HN 0.486 nan 8.230 nan 0.000 0.447 335 K N 1.007 121.006 120.400 -0.669 0.000 2.482 335 K HA 0.673 4.988 4.320 -0.009 0.000 0.251 335 K C -1.269 175.251 176.600 -0.134 0.000 0.936 335 K CA -0.593 55.479 56.287 -0.358 0.000 0.791 335 K CB 2.043 34.444 32.500 -0.166 0.000 1.213 335 K HN 0.692 nan 8.250 nan 0.000 0.428 336 A N 5.385 128.307 122.820 0.170 0.000 2.347 336 A HA 0.273 4.588 4.320 -0.009 0.000 0.287 336 A C 0.857 178.527 177.584 0.142 0.000 1.199 336 A CA -0.474 51.733 52.037 0.283 0.000 0.851 336 A CB -0.015 19.233 19.000 0.414 0.000 1.118 336 A HN 0.893 nan 8.150 nan 0.000 0.525 337 L N 0.853 122.135 121.223 0.099 0.000 2.240 337 L HA -0.003 4.331 4.340 -0.009 0.000 0.211 337 L C 1.056 177.966 176.870 0.068 0.000 1.106 337 L CA 0.947 55.827 54.840 0.066 0.000 0.793 337 L CB -0.350 41.738 42.059 0.049 0.000 0.927 337 L HN 0.741 nan 8.230 nan 0.000 0.446 338 Q N -1.412 118.436 119.800 0.081 0.000 2.553 338 Q HA 0.393 4.727 4.340 -0.009 0.000 0.293 338 Q C -2.559 173.487 176.000 0.077 0.000 1.038 338 Q CA -2.074 53.769 55.803 0.067 0.000 0.777 338 Q CB 2.143 30.911 28.738 0.050 0.000 1.487 338 Q HN -0.212 nan 8.270 nan 0.000 0.426 339 P HA 0.045 nan 4.420 nan 0.000 0.265 339 P C -1.199 176.126 177.300 0.041 0.000 1.193 339 P CA 0.330 63.458 63.100 0.045 0.000 0.765 339 P CB 0.311 32.025 31.700 0.023 0.000 0.823 340 L N 0.220 121.465 121.223 0.036 0.000 2.801 340 L HA 0.553 4.888 4.340 -0.009 0.000 0.264 340 L C 0.314 177.182 176.870 -0.004 0.000 1.086 340 L CA -0.234 54.625 54.840 0.032 0.000 0.920 340 L CB 1.168 43.272 42.059 0.074 0.000 1.529 340 L HN 0.158 nan 8.230 nan 0.000 0.399 341 E N -0.326 119.873 120.200 -0.001 0.000 2.419 341 E HA 0.258 4.602 4.350 -0.009 0.000 0.197 341 E C 0.032 176.638 176.600 0.010 0.000 0.920 341 E CA 0.766 57.145 56.400 -0.034 0.000 1.085 341 E CB 0.378 30.056 29.700 -0.037 0.000 1.084 341 E HN 0.924 nan 8.360 nan 0.000 0.490 342 E N 0.438 120.663 120.200 0.041 0.000 2.442 342 E HA -0.131 4.214 4.350 -0.009 0.000 0.256 342 E C -0.012 176.622 176.600 0.057 0.000 1.095 342 E CA 0.592 57.039 56.400 0.078 0.000 0.747 342 E CB -2.511 27.288 29.700 0.165 0.000 1.310 342 E HN 0.415 nan 8.360 nan 0.000 0.396 348 R N -0.715 119.745 120.500 -0.067 0.000 2.937 348 R HA 0.876 5.210 4.340 -0.009 0.000 0.036 348 R C 1.505 177.738 176.300 -0.113 0.000 0.809 348 R CA 2.072 58.127 56.100 -0.075 0.000 2.974 348 R CB -1.533 28.720 30.300 -0.079 0.000 1.162 348 R HN 2.700 nan 8.270 nan 0.000 0.519 349 V N -0.161 119.643 119.914 -0.183 0.000 3.205 349 V HA 0.426 4.541 4.120 -0.009 0.000 0.437 349 V C 0.059 175.837 176.094 -0.528 0.000 0.680 349 V CA 0.221 62.313 62.300 -0.347 0.000 1.948 349 V CB -1.878 29.792 31.823 -0.255 0.000 2.424 349 V HN 2.206 nan 8.190 nan 0.000 0.489 350 A N 6.594 129.096 122.820 -0.531 0.000 2.343 350 A HA 0.735 5.050 4.320 -0.009 0.000 0.305 350 A C 0.089 177.297 177.584 -0.628 0.000 1.308 350 A CA -0.035 51.740 52.037 -0.438 0.000 0.949 350 A CB -0.105 18.744 19.000 -0.252 0.000 1.148 350 A HN 1.515 nan 8.150 nan 0.000 0.545 351 H N 1.992 120.903 119.070 -0.265 0.000 2.538 351 H HA 0.375 4.925 4.556 -0.009 0.000 0.353 351 H C -0.101 175.161 175.328 -0.110 0.000 1.109 351 H CA -0.353 55.532 56.048 -0.271 0.000 1.192 351 H CB 1.685 31.093 29.762 -0.589 0.000 1.555 351 H HN 0.898 nan 8.280 nan 0.000 0.518 352 Q N 1.027 120.874 119.800 0.079 0.000 2.252 352 Q HA 0.732 5.067 4.340 -0.009 0.000 0.256 352 Q C -0.565 175.501 176.000 0.110 0.000 1.020 352 Q CA -1.391 54.453 55.803 0.070 0.000 0.913 352 Q CB 1.574 30.336 28.738 0.039 0.000 1.286 352 Q HN 0.590 nan 8.270 nan 0.000 0.480 353 A N 0.049 122.919 122.820 0.083 0.000 2.522 353 A HA 0.446 4.761 4.320 -0.009 0.000 0.256 353 A C 1.104 178.739 177.584 0.086 0.000 1.086 353 A CA 0.684 52.772 52.037 0.085 0.000 0.763 353 A CB -1.184 17.851 19.000 0.059 0.000 1.024 353 A HN 1.369 nan 8.150 nan 0.000 0.502 354 G N 2.550 111.410 108.800 0.100 0.000 2.254 354 G HA2 -0.202 3.753 3.960 -0.009 0.000 0.225 354 G HA3 -0.202 3.753 3.960 -0.009 0.000 0.225 354 G C -0.009 174.956 174.900 0.110 0.000 1.003 354 G CA 0.235 45.383 45.100 0.081 0.000 0.622 354 G HN 0.796 nan 8.290 nan 0.000 0.507 355 D N 1.347 121.850 120.400 0.171 0.000 2.443 355 D HA 0.529 5.164 4.640 -0.009 0.000 0.239 355 D C 0.991 177.480 176.300 0.315 0.000 1.136 355 D CA 0.403 54.540 54.000 0.229 0.000 0.879 355 D CB 0.438 41.394 40.800 0.259 0.000 1.195 355 D HN 0.468 nan 8.370 nan 0.000 0.443 356 R N 1.726 122.370 120.500 0.240 0.000 2.589 356 R HA 0.710 5.045 4.340 -0.009 0.000 0.293 356 R C -0.768 175.709 176.300 0.296 0.000 0.963 356 R CA -1.021 55.148 56.100 0.114 0.000 0.905 356 R CB 1.670 31.966 30.300 -0.006 0.000 1.144 356 R HN 0.641 nan 8.270 nan 0.000 0.459 357 W N 1.445 122.688 121.300 -0.095 0.000 3.074 357 W HA 0.551 5.210 4.660 -0.002 0.000 0.332 357 W C -2.185 174.271 176.519 -0.104 0.000 1.253 357 W CA -1.303 55.999 57.345 -0.071 0.000 1.180 357 W CB 0.590 30.023 29.460 -0.044 0.000 1.445 357 W HN 0.308 nan 8.180 nan 0.000 0.573 358 L N 4.420 125.679 121.223 0.062 0.000 2.325 358 L HA 0.726 5.061 4.340 -0.009 0.000 0.278 358 L C -0.184 176.698 176.870 0.020 0.000 1.023 358 L CA -1.547 53.252 54.840 -0.068 0.000 0.811 358 L CB 1.327 43.368 42.059 -0.030 0.000 1.249 358 L HN 0.553 nan 8.230 nan 0.000 0.431 359 I N 1.441 121.945 120.570 -0.110 0.000 2.569 359 I HA 0.644 4.809 4.170 -0.009 0.000 0.296 359 I C -0.809 175.244 176.117 -0.105 0.000 1.028 359 I CA -0.844 60.405 61.300 -0.085 0.000 1.082 359 I CB 1.908 39.790 38.000 -0.196 0.000 1.264 359 I HN 0.579 nan 8.210 nan 0.000 0.429 360 R N 3.343 123.812 120.500 -0.052 0.000 2.732 360 R HA 0.582 4.916 4.340 -0.009 0.000 0.278 360 R C 0.175 176.461 176.300 -0.023 0.000 0.976 360 R CA -0.796 55.281 56.100 -0.038 0.000 0.963 360 R CB 2.194 32.485 30.300 -0.015 0.000 1.150 360 R HN 0.972 nan 8.270 nan 0.000 0.478 361 G N 1.539 110.333 108.800 -0.011 0.000 2.653 361 G HA2 0.263 4.218 3.960 -0.009 0.000 0.265 361 G HA3 0.263 4.218 3.960 -0.009 0.000 0.265 361 G C -2.343 172.565 174.900 0.013 0.000 1.237 361 G CA -0.885 44.221 45.100 0.010 0.000 0.946 361 G HN 0.282 nan 8.290 nan 0.000 0.522 362 P HA 0.447 nan 4.420 nan 0.000 0.282 362 P C -0.980 176.344 177.300 0.039 0.000 1.274 362 P CA -0.189 62.928 63.100 0.029 0.000 0.770 362 P CB 0.987 32.702 31.700 0.025 0.000 0.867 363 L N -0.255 121.002 121.223 0.055 0.000 2.653 363 L HA 0.533 4.868 4.340 -0.009 0.000 0.257 363 L C -0.763 176.174 176.870 0.112 0.000 0.969 363 L CA -0.894 53.993 54.840 0.079 0.000 0.869 363 L CB 0.978 43.091 42.059 0.089 0.000 1.439 363 L HN 0.116 nan 8.230 nan 0.000 0.414 364 E N 1.041 121.309 120.200 0.115 0.000 2.081 364 E HA 0.411 4.756 4.350 -0.009 0.000 0.281 364 E C -1.755 174.950 176.600 0.176 0.000 0.986 364 E CA -0.335 56.146 56.400 0.136 0.000 0.796 364 E CB 1.290 31.040 29.700 0.084 0.000 1.085 364 E HN 0.566 nan 8.360 nan 0.000 0.398 365 Y N 2.717 123.066 120.300 0.081 0.000 2.393 365 Y HA 0.430 4.973 4.550 -0.011 0.000 0.341 365 Y C -1.120 174.793 175.900 0.022 0.000 0.988 365 Y CA -0.864 57.251 58.100 0.025 0.000 1.078 365 Y CB 1.085 39.528 38.460 -0.028 0.000 1.203 365 Y HN 0.203 nan 8.280 nan 0.000 0.453 366 V N 8.205 127.689 119.914 -0.717 0.000 2.444 366 V HA 0.414 4.529 4.120 -0.009 0.000 0.294 366 V C -2.285 173.161 176.094 -1.080 0.000 1.022 366 V CA -1.878 59.932 62.300 -0.816 0.000 0.850 366 V CB 1.604 33.005 31.823 -0.703 0.000 0.992 366 V HN 0.707 nan 8.190 nan 0.000 0.426 367 P HA 0.219 nan 4.420 nan 0.000 0.276 367 P C -0.027 177.109 177.300 -0.272 0.000 1.230 367 P CA 0.045 62.892 63.100 -0.422 0.000 0.776 367 P CB 1.219 32.871 31.700 -0.080 0.000 0.888 368 S N 1.907 117.513 115.700 -0.155 0.000 2.634 368 S HA 0.346 4.811 4.470 -0.009 0.000 0.261 368 S C 1.613 176.204 174.600 -0.015 0.000 1.271 368 S CA -0.013 58.140 58.200 -0.078 0.000 0.985 368 S CB 0.322 63.506 63.200 -0.028 0.000 0.968 368 S HN 0.497 nan 8.310 nan 0.000 0.568 369 A N 0.897 123.717 122.820 0.001 0.000 1.978 369 A HA -0.072 4.243 4.320 -0.009 0.000 0.220 369 A C 1.946 179.552 177.584 0.037 0.000 1.170 369 A CA 1.448 53.498 52.037 0.023 0.000 0.636 369 A CB -0.711 18.302 19.000 0.021 0.000 0.810 369 A HN 0.864 nan 8.150 nan 0.000 0.448 370 K N -0.834 119.594 120.400 0.047 0.000 2.417 370 K HA 0.287 4.601 4.320 -0.009 0.000 0.196 370 K C -0.731 175.926 176.600 0.095 0.000 1.023 370 K CA -0.114 56.213 56.287 0.067 0.000 1.122 370 K CB 0.563 33.107 32.500 0.073 0.000 0.850 370 K HN 0.254 nan 8.250 nan 0.000 0.521 371 V N 2.317 122.280 119.914 0.082 0.000 2.555 371 V HA 0.177 4.292 4.120 -0.009 0.000 0.302 371 V C -0.461 175.641 176.094 0.013 0.000 1.038 371 V CA -0.945 61.399 62.300 0.074 0.000 0.887 371 V CB 1.700 33.601 31.823 0.131 0.000 0.991 371 V HN 0.249 nan 8.190 nan 0.000 0.434 372 E N 3.490 123.664 120.200 -0.044 0.000 2.222 372 E HA 0.665 5.010 4.350 -0.009 0.000 0.267 372 E C -1.458 175.067 176.600 -0.125 0.000 0.884 372 E CA -0.863 55.508 56.400 -0.049 0.000 0.764 372 E CB 2.186 31.869 29.700 -0.027 0.000 1.169 372 E HN 0.290 nan 8.360 nan 0.000 0.413 373 V N 4.440 124.300 119.914 -0.090 0.000 2.427 373 V HA -0.018 4.096 4.120 -0.009 0.000 0.268 373 V C 1.038 177.068 176.094 -0.106 0.000 1.046 373 V CA -0.185 62.029 62.300 -0.144 0.000 0.970 373 V CB 0.921 32.682 31.823 -0.103 0.000 1.001 373 V HN 0.776 nan 8.190 nan 0.000 0.476 374 V N 4.251 124.071 119.914 -0.156 0.000 2.407 374 V HA 0.013 4.128 4.120 -0.009 0.000 0.245 374 V C 0.782 176.831 176.094 -0.074 0.000 1.041 374 V CA 1.567 63.801 62.300 -0.111 0.000 1.040 374 V CB -0.521 31.219 31.823 -0.138 0.000 0.671 374 V HN 1.084 nan 8.190 nan 0.000 0.455 375 E N -0.973 119.174 120.200 -0.088 0.000 2.396 375 E HA 0.423 4.768 4.350 -0.009 0.000 0.280 375 E C -1.624 174.947 176.600 -0.049 0.000 1.065 375 E CA -0.856 55.516 56.400 -0.046 0.000 0.831 375 E CB 1.260 30.936 29.700 -0.040 0.000 1.272 375 E HN 0.320 nan 8.360 nan 0.000 0.443 376 E N 0.982 121.182 120.200 0.000 0.000 2.242 376 E HA 0.595 4.940 4.350 -0.009 0.000 0.275 376 E C -0.607 175.991 176.600 -0.004 0.000 1.002 376 E CA -0.806 55.602 56.400 0.014 0.000 0.841 376 E CB 2.158 31.908 29.700 0.084 0.000 1.109 376 E HN 0.309 nan 8.360 nan 0.000 0.394 377 R N 0.608 121.100 120.500 -0.012 0.000 2.799 377 R HA 0.188 4.523 4.340 -0.009 0.000 0.270 377 R C -1.201 175.093 176.300 -0.009 0.000 1.010 377 R CA -0.649 55.441 56.100 -0.017 0.000 0.916 377 R CB 1.482 31.761 30.300 -0.035 0.000 1.228 377 R HN 0.355 nan 8.270 nan 0.000 0.469 378 Q N 1.446 121.242 119.800 -0.007 0.000 2.788 378 Q HA 0.349 4.684 4.340 -0.009 0.000 0.278 378 Q C -0.526 175.471 176.000 -0.006 0.000 1.126 378 Q CA -0.304 55.496 55.803 -0.004 0.000 1.017 378 Q CB 1.555 30.293 28.738 -0.000 0.000 1.219 378 Q HN 0.662 nan 8.270 nan 0.000 0.503 379 A N 1.560 124.374 122.820 -0.010 0.000 2.495 379 A HA 0.660 4.975 4.320 -0.009 0.000 0.260 379 A C 0.201 177.781 177.584 -0.005 0.000 1.608 379 A CA -0.285 51.746 52.037 -0.010 0.000 0.834 379 A CB 0.403 19.394 19.000 -0.016 0.000 1.526 379 A HN 0.598 nan 8.150 nan 0.000 0.578 380 I N 0.000 120.567 120.570 -0.004 0.000 2.984 380 I HA 0.000 4.165 4.170 -0.009 0.000 0.288 380 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 380 I CB 0.000 37.999 38.000 -0.001 0.000 1.214 380 I HN 0.000 nan 8.210 nan 0.000 0.494