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 3feq_1_J DATA FIRST_RESID 2 DATA SEQUENCE TITVLQGGNV LDLERGVLLE HHHVVIDGER IVEVTDRPVD LPNAQAIDVR DATA SEQUENCE GKTVMPGFID CHVHVLASNA NLGVNATQPN ILAAIRSLPI LDAMLSRGFT DATA SEQUENCE SVRDAGGADW SLMQAVETGL VSGPRIFPSG KALSQTGGHG DFRPRXXXLE DATA SEQUENCE PCSXCFRTGA IARVVDGVEG VRLAVREEIQ KGATQIKIMA SGGVASPTDP DATA SEQUENCE IANTQYSEDE IRAIVDEAEA ANTYVMAHAY TGRAIARAVR CGVRTIEHGN DATA SEQUENCE LVDEAAAKLM HEHGAFVVPT LVTYDALAKH GAEFGMPPES VAKVASVQQK DATA SEQUENCE GRESLEIYAN AGVKMGFGSD LLGEMHAFQS GEFRIRAEVL GNLEALRSAT DATA SEQUENCE TVAAEIVNMQ GQLGVIAVGA IADLVVLDGN PLEDIGVVAD XXARVEYVLQ DATA SEQUENCE RGTLVKRQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.693 174.700 -0.011 0.000 1.109 2 T CA 0.000 62.094 62.100 -0.010 0.000 1.349 2 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 3 I N -0.196 120.366 120.570 -0.013 0.000 2.828 3 I HA 0.632 4.802 4.170 0.000 0.000 0.295 3 I C -2.001 174.105 176.117 -0.017 0.000 1.459 3 I CA -0.134 61.158 61.300 -0.013 0.000 1.015 3 I CB 2.300 40.294 38.000 -0.010 0.000 1.345 3 I HN 0.970 nan 8.210 nan 0.000 0.449 4 T N 5.515 120.058 114.554 -0.019 0.000 2.952 4 T HA 0.582 4.932 4.350 0.000 0.000 0.305 4 T C -1.455 173.231 174.700 -0.022 0.000 1.064 4 T CA -0.462 61.621 62.100 -0.028 0.000 1.008 4 T CB 2.043 70.887 68.868 -0.040 0.000 1.078 4 T HN 0.296 nan 8.240 nan 0.000 0.459 5 V N 4.390 124.291 119.914 -0.022 0.000 2.407 5 V HA 0.385 4.505 4.120 0.000 0.000 0.291 5 V C -0.750 175.328 176.094 -0.027 0.000 1.018 5 V CA -0.979 61.320 62.300 -0.001 0.000 0.842 5 V CB 1.525 33.369 31.823 0.035 0.000 0.996 5 V HN 0.655 nan 8.190 nan 0.000 0.426 6 L N 6.163 127.363 121.223 -0.038 0.000 2.325 6 L HA 0.387 4.728 4.340 0.000 0.000 0.284 6 L C 0.465 177.290 176.870 -0.075 0.000 1.089 6 L CA 0.357 55.150 54.840 -0.078 0.000 0.836 6 L CB 0.532 42.539 42.059 -0.087 0.000 1.184 6 L HN 0.799 nan 8.230 nan 0.000 0.444 7 Q N 1.124 120.857 119.800 -0.112 0.000 2.282 7 Q HA 0.615 4.956 4.340 0.000 0.000 0.260 7 Q C 0.655 176.423 176.000 -0.387 0.000 0.964 7 Q CA -0.470 55.187 55.803 -0.243 0.000 0.880 7 Q CB 1.698 30.426 28.738 -0.017 0.000 1.286 7 Q HN 0.765 nan 8.270 nan 0.000 0.445 8 G N 1.784 110.126 108.800 -0.762 0.000 2.198 8 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 8 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 8 G C 0.276 175.003 174.900 -0.288 0.000 1.025 8 G CA -0.105 44.766 45.100 -0.382 0.000 0.769 8 G HN 0.987 nan 8.290 nan 0.000 0.507 9 G N -0.761 107.896 108.800 -0.240 0.000 2.504 9 G HA2 0.524 4.484 3.960 0.000 0.000 0.288 9 G HA3 0.524 4.484 3.960 0.000 0.000 0.288 9 G C -0.060 174.749 174.900 -0.153 0.000 1.182 9 G CA -0.586 44.409 45.100 -0.175 0.000 0.894 9 G HN 0.447 nan 8.290 nan 0.000 0.521 10 N N 0.166 118.783 118.700 -0.138 0.000 2.767 10 N HA 0.299 5.039 4.740 0.000 0.000 0.238 10 N C -0.437 175.023 175.510 -0.084 0.000 1.083 10 N CA -0.509 52.477 53.050 -0.107 0.000 0.964 10 N CB 1.901 40.323 38.487 -0.109 0.000 1.252 10 N HN 0.189 nan 8.380 nan 0.000 0.512 11 V N 2.662 122.527 119.914 -0.083 0.000 2.434 11 V HA -0.059 4.062 4.120 0.000 0.000 0.281 11 V C 0.729 176.764 176.094 -0.099 0.000 1.005 11 V CA -0.103 62.146 62.300 -0.085 0.000 1.089 11 V CB 0.142 31.915 31.823 -0.084 0.000 0.978 11 V HN 0.644 nan 8.190 nan 0.000 0.474 12 L N 5.691 126.874 121.223 -0.067 0.000 2.456 12 L HA 0.238 4.579 4.340 0.000 0.000 0.277 12 L C 0.465 177.307 176.870 -0.047 0.000 1.124 12 L CA 0.222 55.030 54.840 -0.053 0.000 0.880 12 L CB 0.382 42.421 42.059 -0.033 0.000 1.192 12 L HN 0.695 nan 8.230 nan 0.000 0.463 13 D N 4.283 124.651 120.400 -0.054 0.000 2.168 13 D HA 0.181 4.822 4.640 0.000 0.000 0.246 13 D C 0.493 176.782 176.300 -0.018 0.000 1.050 13 D CA -0.378 53.600 54.000 -0.037 0.000 0.857 13 D CB 1.931 42.700 40.800 -0.050 0.000 1.169 13 D HN 0.501 nan 8.370 nan 0.000 0.453 14 L N 2.665 123.886 121.223 -0.002 0.000 2.515 14 L HA 0.033 4.373 4.340 0.000 0.000 0.223 14 L C 2.172 179.050 176.870 0.014 0.000 1.079 14 L CA 0.081 54.927 54.840 0.010 0.000 0.857 14 L CB 0.159 42.232 42.059 0.023 0.000 1.050 14 L HN 0.483 nan 8.230 nan 0.000 0.476 15 E N 0.308 120.515 120.200 0.012 0.000 2.435 15 E HA -0.095 4.256 4.350 0.000 0.000 0.195 15 E C 1.491 178.097 176.600 0.009 0.000 1.029 15 E CA 0.506 56.914 56.400 0.014 0.000 0.865 15 E CB 0.209 29.918 29.700 0.016 0.000 0.833 15 E HN 0.420 nan 8.360 nan 0.000 0.510 16 R N -0.181 120.321 120.500 0.003 0.000 2.316 16 R HA 0.226 4.566 4.340 0.000 0.000 0.201 16 R C 0.956 177.255 176.300 -0.002 0.000 0.888 16 R CA 0.583 56.683 56.100 -0.000 0.000 1.041 16 R CB 0.807 31.104 30.300 -0.006 0.000 1.115 16 R HN 0.220 nan 8.270 nan 0.000 0.559 17 G N 1.252 110.049 108.800 -0.004 0.000 2.248 17 G HA2 -0.202 3.759 3.960 0.000 0.000 0.263 17 G HA3 -0.202 3.759 3.960 0.000 0.000 0.263 17 G C -0.207 174.687 174.900 -0.010 0.000 1.082 17 G CA 0.172 45.271 45.100 -0.003 0.000 0.863 17 G HN 0.253 nan 8.290 nan 0.000 0.495 18 V N -2.818 117.084 119.914 -0.020 0.000 2.971 18 V HA 0.771 4.892 4.120 0.000 0.000 0.309 18 V C 0.607 176.673 176.094 -0.046 0.000 1.130 18 V CA -1.726 60.558 62.300 -0.027 0.000 0.964 18 V CB 2.008 33.817 31.823 -0.024 0.000 1.029 18 V HN 0.325 nan 8.190 nan 0.000 0.427 19 L N 3.418 124.614 121.223 -0.045 0.000 2.453 19 L HA 0.361 4.701 4.340 0.000 0.000 0.272 19 L C -0.380 176.437 176.870 -0.087 0.000 1.182 19 L CA -0.117 54.685 54.840 -0.063 0.000 0.858 19 L CB 0.711 42.742 42.059 -0.047 0.000 1.120 19 L HN 0.551 nan 8.230 nan 0.000 0.474 20 L N 4.650 125.778 121.223 -0.158 0.000 2.297 20 L HA 0.250 4.590 4.340 0.000 0.000 0.277 20 L C 0.320 177.142 176.870 -0.080 0.000 1.040 20 L CA -0.738 53.942 54.840 -0.267 0.000 0.867 20 L CB 0.733 42.333 42.059 -0.766 0.000 1.244 20 L HN 0.616 nan 8.230 nan 0.000 0.433 21 E N 3.206 123.447 120.200 0.068 0.000 2.398 21 E HA -0.025 4.325 4.350 0.000 0.000 0.263 21 E C 0.156 176.909 176.600 0.254 0.000 1.046 21 E CA -0.367 56.082 56.400 0.081 0.000 0.908 21 E CB 0.301 30.066 29.700 0.108 0.000 0.963 21 E HN 0.541 nan 8.360 nan 0.000 0.431 22 H N 0.046 119.174 119.070 0.097 0.000 2.731 22 H HA -0.170 4.386 4.556 0.000 0.000 0.305 22 H C -0.634 174.735 175.328 0.068 0.000 1.132 22 H CA 1.151 57.219 56.048 0.033 0.000 1.148 22 H CB -1.983 27.796 29.762 0.028 0.000 1.379 22 H HN 0.525 nan 8.280 nan 0.000 0.398 23 H N 0.638 119.731 119.070 0.038 0.000 2.580 23 H HA 0.226 4.782 4.556 0.000 0.000 0.322 23 H C 0.911 176.246 175.328 0.012 0.000 1.082 23 H CA -0.042 56.054 56.048 0.080 0.000 1.383 23 H CB 0.563 30.352 29.762 0.045 0.000 1.450 23 H HN 0.306 nan 8.280 nan 0.000 0.505 24 H N 1.588 120.697 119.070 0.066 0.000 2.511 24 H HA 0.324 4.881 4.556 0.000 0.000 0.346 24 H C -0.297 175.054 175.328 0.038 0.000 1.128 24 H CA -0.615 55.453 56.048 0.034 0.000 1.342 24 H CB 2.096 31.861 29.762 0.004 0.000 1.470 24 H HN 0.295 nan 8.280 nan 0.000 0.546 25 V N 3.684 123.667 119.914 0.115 0.000 2.487 25 V HA 0.306 4.426 4.120 0.000 0.000 0.298 25 V C -0.930 175.190 176.094 0.043 0.000 1.028 25 V CA -0.586 61.754 62.300 0.066 0.000 0.860 25 V CB 1.440 33.282 31.823 0.031 0.000 0.991 25 V HN 0.458 nan 8.190 nan 0.000 0.427 26 V N 8.098 128.033 119.914 0.035 0.000 2.334 26 V HA 0.514 4.634 4.120 0.000 0.000 0.281 26 V C -0.165 175.933 176.094 0.007 0.000 1.016 26 V CA -0.585 61.726 62.300 0.019 0.000 0.832 26 V CB 1.295 33.128 31.823 0.017 0.000 0.999 26 V HN 0.714 nan 8.190 nan 0.000 0.439 27 I N 3.618 124.186 120.570 -0.003 0.000 2.315 27 I HA 0.425 4.595 4.170 0.000 0.000 0.291 27 I C -0.249 175.862 176.117 -0.009 0.000 1.006 27 I CA -0.208 61.087 61.300 -0.008 0.000 1.265 27 I CB 1.196 39.185 38.000 -0.018 0.000 1.387 27 I HN 0.625 nan 8.210 nan 0.000 0.475 28 D N 4.513 124.910 120.400 -0.006 0.000 2.425 28 D HA 0.567 5.207 4.640 0.000 0.000 0.240 28 D C 0.741 177.037 176.300 -0.006 0.000 1.080 28 D CA 0.546 54.542 54.000 -0.006 0.000 0.836 28 D CB 1.417 42.215 40.800 -0.004 0.000 1.125 28 D HN 0.832 nan 8.370 nan 0.000 0.525 29 G N 4.117 112.912 108.800 -0.009 0.000 2.557 29 G HA2 -0.339 3.622 3.960 0.000 0.000 0.292 29 G HA3 -0.339 3.622 3.960 0.000 0.000 0.292 29 G C 0.699 175.593 174.900 -0.011 0.000 1.162 29 G CA 0.477 45.572 45.100 -0.009 0.000 0.964 29 G HN 0.577 nan 8.290 nan 0.000 0.541 30 E N 1.008 121.203 120.200 -0.008 0.000 2.526 30 E HA 0.200 4.550 4.350 0.000 0.000 0.208 30 E C 0.920 177.518 176.600 -0.004 0.000 0.997 30 E CA -0.196 56.199 56.400 -0.008 0.000 0.961 30 E CB 0.649 30.345 29.700 -0.008 0.000 1.030 30 E HN 0.361 nan 8.360 nan 0.000 0.483 31 R N 0.984 121.483 120.500 -0.002 0.000 2.732 31 R HA 0.480 4.820 4.340 0.000 0.000 0.278 31 R C -0.185 176.116 176.300 0.001 0.000 0.976 31 R CA -0.780 55.322 56.100 0.002 0.000 0.963 31 R CB 1.910 32.213 30.300 0.005 0.000 1.150 31 R HN -0.033 nan 8.270 nan 0.000 0.478 32 I N 2.448 123.020 120.570 0.004 0.000 2.337 32 I HA 0.018 4.189 4.170 0.000 0.000 0.291 32 I C 1.161 177.283 176.117 0.010 0.000 1.046 32 I CA -0.110 61.194 61.300 0.006 0.000 1.324 32 I CB 1.268 39.273 38.000 0.008 0.000 1.409 32 I HN 0.409 nan 8.210 nan 0.000 0.494 33 V N 4.136 124.056 119.914 0.009 0.000 3.263 33 V HA 0.205 4.325 4.120 0.000 0.000 0.248 33 V C 0.583 176.685 176.094 0.013 0.000 1.145 33 V CA 0.492 62.798 62.300 0.009 0.000 1.107 33 V CB -0.230 31.596 31.823 0.005 0.000 0.797 33 V HN 0.712 nan 8.190 nan 0.000 0.467 34 E N -0.181 120.030 120.200 0.019 0.000 2.321 34 E HA 0.539 4.890 4.350 0.000 0.000 0.281 34 E C -1.921 174.707 176.600 0.046 0.000 0.910 34 E CA -0.288 56.129 56.400 0.027 0.000 0.770 34 E CB 3.185 32.895 29.700 0.018 0.000 1.225 34 E HN 0.048 nan 8.360 nan 0.000 0.417 35 V N 2.302 122.253 119.914 0.061 0.000 2.409 35 V HA 0.680 4.800 4.120 0.000 0.000 0.291 35 V C -0.167 176.008 176.094 0.136 0.000 1.020 35 V CA -0.445 61.917 62.300 0.103 0.000 0.848 35 V CB 1.605 33.485 31.823 0.096 0.000 0.990 35 V HN 0.705 nan 8.190 nan 0.000 0.430 36 T N 1.790 116.433 114.554 0.148 0.000 2.886 36 T HA 0.278 4.629 4.350 0.000 0.000 0.330 36 T C -0.574 174.077 174.700 -0.081 0.000 1.488 36 T CA -0.308 61.818 62.100 0.043 0.000 1.054 36 T CB 1.818 70.683 68.868 -0.004 0.000 1.348 36 T HN 0.853 nan 8.240 nan 0.000 0.489 37 D N 1.667 121.855 120.400 -0.354 0.000 2.325 37 D HA 0.107 4.747 4.640 0.000 0.000 0.225 37 D C 0.613 176.835 176.300 -0.130 0.000 1.096 37 D CA -0.425 53.391 54.000 -0.306 0.000 0.844 37 D CB 0.118 40.568 40.800 -0.584 0.000 0.925 37 D HN 0.093 nan 8.370 nan 0.000 0.513 38 R N 2.106 122.514 120.500 -0.154 0.000 2.697 38 R HA 0.143 4.483 4.340 0.000 0.000 0.265 38 R C -2.109 174.002 176.300 -0.315 0.000 1.009 38 R CA -1.687 54.306 56.100 -0.178 0.000 1.099 38 R CB -0.717 29.491 30.300 -0.152 0.000 0.965 38 R HN 0.163 nan 8.270 nan 0.000 0.428 39 P HA -0.027 nan 4.420 nan 0.000 0.261 39 P C -0.253 176.893 177.300 -0.257 0.000 1.203 39 P CA 0.204 63.155 63.100 -0.248 0.000 0.767 39 P CB 0.612 32.240 31.700 -0.121 0.000 0.785 40 V N 3.428 123.138 119.914 -0.339 0.000 2.630 40 V HA 0.181 4.302 4.120 0.000 0.000 0.305 40 V C 0.276 176.299 176.094 -0.119 0.000 1.046 40 V CA -0.423 61.739 62.300 -0.229 0.000 0.934 40 V CB 1.752 33.418 31.823 -0.262 0.000 1.003 40 V HN 0.364 nan 8.190 nan 0.000 0.451 41 D N 4.323 124.676 120.400 -0.079 0.000 2.741 41 D HA 0.245 4.885 4.640 0.000 0.000 0.233 41 D C 0.018 176.297 176.300 -0.034 0.000 1.160 41 D CA -0.245 53.724 54.000 -0.051 0.000 1.003 41 D CB -0.269 40.505 40.800 -0.043 0.000 1.064 41 D HN 0.466 nan 8.370 nan 0.000 0.503 42 L N 0.595 121.801 121.223 -0.028 0.000 2.312 42 L HA 0.544 4.884 4.340 0.000 0.000 0.287 42 L C -1.599 175.263 176.870 -0.013 0.000 1.091 42 L CA -1.036 53.795 54.840 -0.016 0.000 0.846 42 L CB 0.624 42.680 42.059 -0.006 0.000 1.219 42 L HN -0.016 nan 8.230 nan 0.000 0.439 43 P HA 0.113 nan 4.420 nan 0.000 0.212 43 P C 0.170 177.464 177.300 -0.009 0.000 1.171 43 P CA 0.691 63.784 63.100 -0.011 0.000 0.892 43 P CB 0.274 31.967 31.700 -0.011 0.000 0.769 44 N N -0.678 118.016 118.700 -0.010 0.000 2.467 44 N HA 0.423 5.163 4.740 0.000 0.000 0.278 44 N C -0.803 174.701 175.510 -0.011 0.000 1.306 44 N CA -0.189 52.855 53.050 -0.009 0.000 0.905 44 N CB 0.466 38.948 38.487 -0.009 0.000 1.236 44 N HN 0.139 nan 8.380 nan 0.000 0.509 45 A N 0.310 123.124 122.820 -0.011 0.000 2.301 45 A HA 0.363 4.683 4.320 0.000 0.000 0.298 45 A C 0.137 177.711 177.584 -0.016 0.000 1.185 45 A CA -0.422 51.608 52.037 -0.012 0.000 0.830 45 A CB 0.494 19.488 19.000 -0.009 0.000 1.112 45 A HN 0.217 nan 8.150 nan 0.000 0.508 46 Q N 1.522 121.309 119.800 -0.023 0.000 2.371 46 Q HA 0.342 4.682 4.340 0.000 0.000 0.254 46 Q C 0.329 176.305 176.000 -0.040 0.000 1.264 46 Q CA 0.553 56.337 55.803 -0.032 0.000 0.904 46 Q CB 0.062 28.777 28.738 -0.039 0.000 1.507 46 Q HN 0.776 nan 8.270 nan 0.000 0.495 47 A N 4.441 127.242 122.820 -0.031 0.000 2.444 47 A HA 0.340 4.660 4.320 0.000 0.000 0.273 47 A C -0.391 177.153 177.584 -0.066 0.000 1.136 47 A CA -0.207 51.810 52.037 -0.032 0.000 0.799 47 A CB -0.041 18.954 19.000 -0.009 0.000 1.081 47 A HN 0.744 nan 8.150 nan 0.000 0.509 48 I N 2.325 122.831 120.570 -0.107 0.000 2.362 48 I HA 0.179 4.349 4.170 0.000 0.000 0.289 48 I C -0.371 175.656 176.117 -0.151 0.000 0.994 48 I CA -0.402 60.788 61.300 -0.183 0.000 1.158 48 I CB 1.859 39.650 38.000 -0.348 0.000 1.315 48 I HN 0.616 nan 8.210 nan 0.000 0.451 49 D N 5.884 126.222 120.400 -0.103 0.000 2.352 49 D HA 0.260 4.900 4.640 0.000 0.000 0.245 49 D C -0.219 176.053 176.300 -0.046 0.000 1.224 49 D CA 0.050 54.017 54.000 -0.055 0.000 0.879 49 D CB 0.875 41.668 40.800 -0.012 0.000 1.057 49 D HN 0.224 nan 8.370 nan 0.000 0.491 50 V N 5.424 125.295 119.914 -0.072 0.000 2.737 50 V HA 0.170 4.290 4.120 0.000 0.000 0.320 50 V C 0.424 176.472 176.094 -0.076 0.000 1.174 50 V CA -0.824 61.442 62.300 -0.056 0.000 1.355 50 V CB -0.568 31.206 31.823 -0.083 0.000 1.558 50 V HN 0.484 nan 8.190 nan 0.000 0.618 51 R N 1.907 122.379 120.500 -0.046 0.000 2.401 51 R HA 0.318 4.658 4.340 0.000 0.000 0.299 51 R C 0.772 177.037 176.300 -0.059 0.000 1.064 51 R CA 0.833 56.904 56.100 -0.049 0.000 1.000 51 R CB 0.306 30.620 30.300 0.023 0.000 0.973 51 R HN 0.792 nan 8.270 nan 0.000 0.438 52 G N 2.985 111.706 108.800 -0.132 0.000 2.305 52 G HA2 -0.329 3.631 3.960 0.000 0.000 0.287 52 G HA3 -0.329 3.631 3.960 0.000 0.000 0.287 52 G C -0.565 174.294 174.900 -0.069 0.000 1.036 52 G CA 0.912 45.954 45.100 -0.098 0.000 0.887 52 G HN 0.686 nan 8.290 nan 0.000 0.505 53 K N -0.449 119.903 120.400 -0.080 0.000 2.464 53 K HA 0.504 4.824 4.320 0.000 0.000 0.253 53 K C -0.117 176.446 176.600 -0.062 0.000 0.933 53 K CA -0.740 55.517 56.287 -0.050 0.000 0.801 53 K CB 1.602 34.093 32.500 -0.015 0.000 1.271 53 K HN 0.057 nan 8.250 nan 0.000 0.430 54 T N 1.332 115.856 114.554 -0.051 0.000 2.851 54 T HA 0.119 4.470 4.350 0.000 0.000 0.298 54 T C -0.547 174.123 174.700 -0.049 0.000 0.977 54 T CA -0.433 61.635 62.100 -0.054 0.000 1.126 54 T CB 0.825 69.664 68.868 -0.048 0.000 0.916 54 T HN 0.281 nan 8.240 nan 0.000 0.529 55 V N 7.111 126.992 119.914 -0.055 0.000 2.334 55 V HA 0.691 4.812 4.120 0.000 0.000 0.281 55 V C -0.437 175.626 176.094 -0.052 0.000 1.016 55 V CA -0.836 61.432 62.300 -0.054 0.000 0.832 55 V CB 0.385 32.176 31.823 -0.054 0.000 0.999 55 V HN 0.926 nan 8.190 nan 0.000 0.439 56 M N 6.403 125.969 119.600 -0.058 0.000 2.761 56 M HA 0.829 5.310 4.480 0.000 0.000 0.305 56 M C -2.874 173.390 176.300 -0.061 0.000 1.235 56 M CA -2.307 52.969 55.300 -0.039 0.000 0.850 56 M CB 1.872 34.472 32.600 0.001 0.000 1.744 56 M HN 0.243 nan 8.290 nan 0.000 0.480 57 P HA 0.202 nan 4.420 nan 0.000 0.272 57 P C -0.025 177.216 177.300 -0.099 0.000 1.223 57 P CA 0.009 63.088 63.100 -0.036 0.000 0.784 57 P CB 0.245 31.953 31.700 0.014 0.000 0.923 58 G N 1.215 109.930 108.800 -0.142 0.000 2.544 58 G HA2 0.283 4.243 3.960 0.000 0.000 0.242 58 G HA3 0.283 4.243 3.960 0.000 0.000 0.242 58 G C -0.716 174.130 174.900 -0.090 0.000 1.247 58 G CA -0.281 44.652 45.100 -0.277 0.000 0.840 58 G HN 0.219 nan 8.290 nan 0.000 0.578 59 F N 0.023 119.909 119.950 -0.106 0.000 2.412 59 F HA 0.429 4.957 4.527 0.000 0.000 0.348 59 F C 0.771 176.661 175.800 0.150 0.000 1.102 59 F CA -1.225 56.708 58.000 -0.113 0.000 1.196 59 F CB 0.992 39.639 39.000 -0.588 0.000 1.144 59 F HN 0.115 nan 8.300 nan 0.000 0.541 60 I N 2.899 123.700 120.570 0.386 0.000 2.382 60 I HA 0.182 4.352 4.170 0.000 0.000 0.285 60 I C -0.564 175.766 176.117 0.355 0.000 1.007 60 I CA -0.571 60.931 61.300 0.336 0.000 1.142 60 I CB 1.226 39.344 38.000 0.195 0.000 1.289 60 I HN 0.393 nan 8.210 nan 0.000 0.453 61 D N 5.514 126.136 120.400 0.369 0.000 2.359 61 D HA 0.208 4.849 4.640 0.000 0.000 0.230 61 D C 0.418 176.812 176.300 0.157 0.000 1.118 61 D CA -0.346 53.826 54.000 0.287 0.000 0.844 61 D CB 1.544 42.342 40.800 -0.003 0.000 1.059 61 D HN 0.551 nan 8.370 nan 0.000 0.493 62 C N 2.672 122.059 119.300 0.145 0.000 2.576 62 C HA 0.095 4.555 4.460 0.000 0.000 0.267 62 C C 0.858 175.880 174.990 0.054 0.000 1.364 62 C CA -0.061 58.995 59.018 0.064 0.000 1.723 62 C CB -1.673 26.087 27.740 0.033 0.000 1.778 62 C HN 0.593 nan 8.230 nan 0.000 0.572 63 H N -0.081 118.942 119.070 -0.077 0.000 3.059 63 H HA 0.487 5.044 4.556 0.000 0.000 0.302 63 H C -0.729 174.491 175.328 -0.180 0.000 1.264 63 H CA -0.177 55.782 56.048 -0.149 0.000 1.615 63 H CB 0.530 30.185 29.762 -0.178 0.000 1.795 63 H HN 0.091 nan 8.280 nan 0.000 0.556 64 V N 0.932 120.704 119.914 -0.237 0.000 3.046 64 V HA 0.553 4.673 4.120 0.000 0.000 0.316 64 V C -0.435 175.386 176.094 -0.454 0.000 1.104 64 V CA -0.887 61.305 62.300 -0.181 0.000 1.006 64 V CB 2.448 34.237 31.823 -0.058 0.000 1.058 64 V HN 0.714 nan 8.190 nan 0.000 0.440 65 H N 1.242 120.361 119.070 0.081 0.000 2.645 65 H HA 0.391 4.947 4.556 0.000 0.000 0.257 65 H C 0.666 176.074 175.328 0.134 0.000 1.269 65 H CA -0.295 55.798 56.048 0.076 0.000 1.409 65 H CB 1.760 31.568 29.762 0.077 0.000 1.434 65 H HN 0.520 nan 8.280 nan 0.000 0.505 66 V N 2.394 122.373 119.914 0.109 0.000 2.469 66 V HA -0.251 3.869 4.120 0.000 0.000 0.251 66 V C 2.180 178.270 176.094 -0.006 0.000 1.064 66 V CA 1.590 63.900 62.300 0.016 0.000 1.066 66 V CB -0.223 31.585 31.823 -0.024 0.000 0.667 66 V HN 0.536 nan 8.190 nan 0.000 0.461 67 L N -0.029 121.222 121.223 0.047 0.000 2.558 67 L HA 0.276 4.617 4.340 0.000 0.000 0.225 67 L C 1.513 178.405 176.870 0.037 0.000 1.128 67 L CA 0.230 55.084 54.840 0.022 0.000 0.868 67 L CB -0.245 41.829 42.059 0.024 0.000 1.006 67 L HN 0.239 nan 8.230 nan 0.000 0.454 68 A N -0.006 122.881 122.820 0.113 0.000 2.785 68 A HA 0.194 4.514 4.320 0.000 0.000 0.294 68 A C 1.356 179.010 177.584 0.117 0.000 1.597 68 A CA 0.401 52.505 52.037 0.112 0.000 1.283 68 A CB -0.305 18.795 19.000 0.168 0.000 1.088 68 A HN 0.363 nan 8.150 nan 0.000 0.568 69 S N 1.152 116.864 115.700 0.020 0.000 2.535 69 S HA 0.120 4.591 4.470 0.000 0.000 0.214 69 S C 0.295 174.878 174.600 -0.029 0.000 0.980 69 S CA 0.122 58.314 58.200 -0.014 0.000 0.907 69 S CB -0.546 62.627 63.200 -0.044 0.000 0.790 69 S HN 0.953 nan 8.310 nan 0.000 0.510 70 N N -1.474 117.209 118.700 -0.029 0.000 2.591 70 N HA 0.647 5.387 4.740 0.000 0.000 0.263 70 N C 0.379 175.867 175.510 -0.037 0.000 1.308 70 N CA -0.422 52.601 53.050 -0.046 0.000 0.837 70 N CB 0.856 39.311 38.487 -0.053 0.000 1.548 70 N HN -0.066 nan 8.380 nan 0.000 0.493 71 A N 0.581 123.391 122.820 -0.016 0.000 1.969 71 A HA -0.068 4.252 4.320 0.000 0.000 0.218 71 A C 0.929 178.500 177.584 -0.022 0.000 1.169 71 A CA 0.855 52.899 52.037 0.012 0.000 0.635 71 A CB -0.696 18.361 19.000 0.096 0.000 0.810 71 A HN 0.728 nan 8.150 nan 0.000 0.445 72 N N 1.176 119.853 118.700 -0.039 0.000 2.421 72 N HA 0.166 4.906 4.740 0.000 0.000 0.260 72 N C 0.586 175.972 175.510 -0.206 0.000 1.173 72 N CA 0.030 53.026 53.050 -0.091 0.000 0.960 72 N CB 0.262 38.715 38.487 -0.058 0.000 1.273 72 N HN 0.385 nan 8.380 nan 0.000 0.497 73 L N 2.181 123.201 121.223 -0.338 0.000 2.362 73 L HA -0.032 4.308 4.340 0.000 0.000 0.219 73 L C 2.193 178.521 176.870 -0.902 0.000 1.134 73 L CA 0.813 55.290 54.840 -0.606 0.000 0.807 73 L CB -0.266 41.352 42.059 -0.735 0.000 0.927 73 L HN 0.541 nan 8.230 nan 0.000 0.447 74 G N -0.423 107.923 108.800 -0.757 0.000 2.453 74 G HA2 -0.238 3.722 3.960 0.000 0.000 0.215 74 G HA3 -0.238 3.722 3.960 0.000 0.000 0.215 74 G C 1.558 176.315 174.900 -0.238 0.000 1.201 74 G CA 0.809 45.638 45.100 -0.452 0.000 0.784 74 G HN 0.170 nan 8.290 nan 0.000 0.545 75 V N 1.045 120.857 119.914 -0.170 0.000 2.809 75 V HA -0.091 4.029 4.120 0.000 0.000 0.256 75 V C 2.426 178.458 176.094 -0.103 0.000 1.080 75 V CA 2.042 64.282 62.300 -0.100 0.000 1.102 75 V CB -0.402 31.382 31.823 -0.064 0.000 0.705 75 V HN 0.499 nan 8.190 nan 0.000 0.475 76 N N 0.105 118.716 118.700 -0.149 0.000 2.244 76 N HA -0.078 4.662 4.740 0.000 0.000 0.183 76 N C 1.715 177.165 175.510 -0.100 0.000 1.016 76 N CA 1.367 54.344 53.050 -0.122 0.000 0.866 76 N CB -0.208 38.189 38.487 -0.150 0.000 0.980 76 N HN 0.474 nan 8.380 nan 0.000 0.430 77 A N -0.745 121.998 122.820 -0.128 0.000 2.016 77 A HA -0.041 4.279 4.320 0.000 0.000 0.217 77 A C 2.035 179.606 177.584 -0.021 0.000 1.162 77 A CA 1.626 53.627 52.037 -0.059 0.000 0.662 77 A CB -0.793 18.179 19.000 -0.047 0.000 0.812 77 A HN 0.503 nan 8.150 nan 0.000 0.450 78 T N -1.106 113.427 114.554 -0.034 0.000 3.107 78 T HA 0.152 4.502 4.350 0.000 0.000 0.249 78 T C 0.736 175.428 174.700 -0.013 0.000 1.096 78 T CA 0.144 62.236 62.100 -0.013 0.000 1.012 78 T CB -0.508 68.352 68.868 -0.013 0.000 0.977 78 T HN 0.680 nan 8.240 nan 0.000 0.527 79 Q N 1.533 121.320 119.800 -0.021 0.000 2.352 79 Q HA 0.388 4.728 4.340 0.000 0.000 0.260 79 Q C -2.735 173.261 176.000 -0.007 0.000 0.976 79 Q CA -2.113 53.679 55.803 -0.017 0.000 0.881 79 Q CB -0.039 28.684 28.738 -0.025 0.000 1.235 79 Q HN 0.072 nan 8.270 nan 0.000 0.419 80 P HA -0.057 nan 4.420 nan 0.000 0.264 80 P C -0.142 177.160 177.300 0.002 0.000 1.183 80 P CA -0.032 63.069 63.100 0.000 0.000 0.763 80 P CB 0.527 32.226 31.700 -0.002 0.000 0.807 81 N N 2.777 121.483 118.700 0.010 0.000 2.021 81 N HA -0.190 4.550 4.740 0.000 0.000 0.198 81 N C 1.537 177.051 175.510 0.008 0.000 1.041 81 N CA 1.208 54.267 53.050 0.015 0.000 0.862 81 N CB -0.863 37.638 38.487 0.023 0.000 1.048 81 N HN 0.479 nan 8.380 nan 0.000 0.427 82 I N 0.503 121.076 120.570 0.005 0.000 2.315 82 I HA -0.139 4.032 4.170 0.000 0.000 0.248 82 I C 1.789 177.901 176.117 -0.007 0.000 1.117 82 I CA 1.138 62.438 61.300 -0.000 0.000 1.404 82 I CB -0.630 37.370 38.000 -0.000 0.000 1.071 82 I HN 0.118 nan 8.210 nan 0.000 0.419 83 L N 1.217 122.435 121.223 -0.009 0.000 2.131 83 L HA -0.159 4.181 4.340 0.000 0.000 0.210 83 L C 2.871 179.730 176.870 -0.019 0.000 1.092 83 L CA 1.355 56.186 54.840 -0.015 0.000 0.759 83 L CB -0.523 41.528 42.059 -0.015 0.000 0.903 83 L HN 0.350 nan 8.230 nan 0.000 0.435 84 A N -0.437 122.374 122.820 -0.014 0.000 1.930 84 A HA -0.133 4.187 4.320 0.000 0.000 0.217 84 A C 2.454 180.026 177.584 -0.019 0.000 1.175 84 A CA 1.516 53.543 52.037 -0.017 0.000 0.627 84 A CB -0.531 18.464 19.000 -0.008 0.000 0.815 84 A HN 0.439 nan 8.150 nan 0.000 0.443 85 A N 0.087 122.899 122.820 -0.014 0.000 1.873 85 A HA -0.009 4.312 4.320 0.000 0.000 0.215 85 A C 1.982 179.550 177.584 -0.028 0.000 1.186 85 A CA 1.525 53.551 52.037 -0.018 0.000 0.616 85 A CB -0.479 18.515 19.000 -0.011 0.000 0.823 85 A HN 0.368 nan 8.150 nan 0.000 0.442 86 I N 0.053 120.607 120.570 -0.026 0.000 2.127 86 I HA -0.214 3.956 4.170 0.000 0.000 0.241 86 I C 2.385 178.477 176.117 -0.042 0.000 1.075 86 I CA 1.534 62.815 61.300 -0.031 0.000 1.334 86 I CB -1.372 36.612 38.000 -0.027 0.000 1.040 86 I HN 0.330 nan 8.210 nan 0.000 0.405 87 R N 0.563 121.037 120.500 -0.044 0.000 2.328 87 R HA -0.084 4.256 4.340 0.000 0.000 0.207 87 R C 2.224 178.479 176.300 -0.075 0.000 1.056 87 R CA 1.132 57.198 56.100 -0.056 0.000 1.016 87 R CB -0.226 30.042 30.300 -0.053 0.000 0.872 87 R HN 0.490 nan 8.270 nan 0.000 0.471 88 S N 0.020 115.680 115.700 -0.068 0.000 2.496 88 S HA 0.029 4.499 4.470 0.000 0.000 0.224 88 S C 1.866 176.411 174.600 -0.091 0.000 0.996 88 S CA 0.224 58.372 58.200 -0.085 0.000 0.927 88 S CB 0.025 63.188 63.200 -0.062 0.000 0.774 88 S HN 0.228 nan 8.310 nan 0.000 0.524 89 L N 1.155 122.334 121.223 -0.073 0.000 2.044 89 L HA 0.077 4.418 4.340 0.000 0.000 0.205 89 L C -0.559 176.270 176.870 -0.069 0.000 1.075 89 L CA 1.021 55.823 54.840 -0.065 0.000 0.747 89 L CB -1.733 40.295 42.059 -0.051 0.000 0.903 89 L HN 0.258 nan 8.230 nan 0.000 0.435 90 P HA -0.185 nan 4.420 nan 0.000 0.216 90 P C 1.831 179.072 177.300 -0.099 0.000 1.153 90 P CA 1.549 64.604 63.100 -0.076 0.000 0.858 90 P CB 0.032 31.685 31.700 -0.078 0.000 0.789 91 I N -1.513 118.967 120.570 -0.151 0.000 2.208 91 I HA -0.249 3.922 4.170 0.000 0.000 0.245 91 I C 2.331 178.356 176.117 -0.154 0.000 1.097 91 I CA 1.417 62.575 61.300 -0.237 0.000 1.363 91 I CB -0.617 37.140 38.000 -0.404 0.000 1.051 91 I HN -0.098 nan 8.210 nan 0.000 0.413 92 L N 0.012 121.170 121.223 -0.109 0.000 2.093 92 L HA -0.227 4.113 4.340 0.000 0.000 0.208 92 L C 2.165 179.019 176.870 -0.027 0.000 1.085 92 L CA 1.289 56.092 54.840 -0.062 0.000 0.755 92 L CB -0.465 41.559 42.059 -0.059 0.000 0.904 92 L HN 0.235 nan 8.230 nan 0.000 0.435 93 D N -0.184 120.196 120.400 -0.033 0.000 2.084 93 D HA -0.160 4.480 4.640 0.000 0.000 0.196 93 D C 2.204 178.510 176.300 0.009 0.000 0.985 93 D CA 1.410 55.401 54.000 -0.014 0.000 0.826 93 D CB 0.051 40.837 40.800 -0.024 0.000 0.978 93 D HN 0.227 nan 8.370 nan 0.000 0.456 94 A N 0.298 123.119 122.820 0.002 0.000 1.917 94 A HA -0.223 4.097 4.320 0.000 0.000 0.219 94 A C 2.352 179.992 177.584 0.094 0.000 1.182 94 A CA 1.747 53.802 52.037 0.030 0.000 0.633 94 A CB -0.673 18.329 19.000 0.005 0.000 0.819 94 A HN 0.300 nan 8.150 nan 0.000 0.448 95 M N -1.563 118.091 119.600 0.090 0.000 2.108 95 M HA -0.168 4.312 4.480 0.000 0.000 0.261 95 M C 2.219 178.682 176.300 0.272 0.000 1.066 95 M CA 1.640 57.048 55.300 0.180 0.000 1.107 95 M CB -0.409 32.237 32.600 0.077 0.000 1.356 95 M HN 0.495 nan 8.290 nan 0.000 0.406 96 L N 0.231 121.542 121.223 0.147 0.000 2.072 96 L HA -0.102 4.238 4.340 0.000 0.000 0.205 96 L C 2.668 179.587 176.870 0.080 0.000 1.079 96 L CA 2.069 56.976 54.840 0.112 0.000 0.752 96 L CB -0.711 41.377 42.059 0.049 0.000 0.906 96 L HN 0.349 nan 8.230 nan 0.000 0.436 97 S N -0.725 115.018 115.700 0.072 0.000 2.399 97 S HA -0.214 4.257 4.470 0.000 0.000 0.231 97 S C 2.025 176.668 174.600 0.071 0.000 1.022 97 S CA 0.912 59.140 58.200 0.047 0.000 0.983 97 S CB -0.678 62.542 63.200 0.033 0.000 0.803 97 S HN 0.544 nan 8.310 nan 0.000 0.480 98 R N 0.862 121.460 120.500 0.164 0.000 2.323 98 R HA 0.202 4.542 4.340 0.000 0.000 0.198 98 R C 1.532 177.906 176.300 0.123 0.000 0.988 98 R CA 0.445 56.681 56.100 0.227 0.000 1.041 98 R CB -0.404 30.158 30.300 0.437 0.000 0.926 98 R HN 0.676 nan 8.270 nan 0.000 0.476 99 G N 0.309 109.102 108.800 -0.010 0.000 2.175 99 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 99 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 99 G C -0.063 174.599 174.900 -0.396 0.000 0.982 99 G CA -0.485 44.411 45.100 -0.341 0.000 0.641 99 G HN 0.217 nan 8.290 nan 0.000 0.527 100 F N 2.059 122.068 119.950 0.099 0.000 2.444 100 F HA 0.454 4.981 4.527 0.000 0.000 0.360 100 F C 1.858 177.687 175.800 0.048 0.000 1.106 100 F CA 0.723 58.809 58.000 0.143 0.000 1.170 100 F CB 1.411 40.527 39.000 0.193 0.000 1.113 100 F HN 0.110 nan 8.300 nan 0.000 0.521 101 T N -2.361 112.294 114.554 0.168 0.000 3.015 101 T HA 0.184 4.534 4.350 0.000 0.000 0.250 101 T C 0.581 175.358 174.700 0.127 0.000 1.057 101 T CA -0.017 62.138 62.100 0.092 0.000 1.066 101 T CB 0.144 69.020 68.868 0.012 0.000 0.959 101 T HN 0.306 nan 8.240 nan 0.000 0.488 102 S N 1.208 117.032 115.700 0.206 0.000 2.526 102 S HA 0.741 5.211 4.470 0.000 0.000 0.293 102 S C -0.631 174.133 174.600 0.273 0.000 1.092 102 S CA -0.775 57.572 58.200 0.245 0.000 0.980 102 S CB 2.140 65.558 63.200 0.365 0.000 1.048 102 S HN 0.551 nan 8.310 nan 0.000 0.483 103 V N 0.955 121.009 119.914 0.234 0.000 2.823 103 V HA 0.697 4.817 4.120 0.000 0.000 0.312 103 V C -0.539 175.710 176.094 0.258 0.000 1.072 103 V CA -1.200 61.212 62.300 0.186 0.000 0.937 103 V CB 1.744 33.610 31.823 0.072 0.000 1.013 103 V HN 0.837 nan 8.190 nan 0.000 0.430 104 R N 2.189 122.782 120.500 0.156 0.000 2.239 104 R HA 0.314 4.654 4.340 0.000 0.000 0.332 104 R C -0.584 175.697 176.300 -0.032 0.000 0.988 104 R CA -0.367 55.803 56.100 0.117 0.000 0.859 104 R CB 0.630 30.952 30.300 0.038 0.000 1.148 104 R HN 1.023 nan 8.270 nan 0.000 0.482 105 D N 2.909 123.287 120.400 -0.036 0.000 2.308 105 D HA 0.087 4.727 4.640 0.000 0.000 0.251 105 D C -0.435 175.726 176.300 -0.230 0.000 1.127 105 D CA 0.065 53.977 54.000 -0.148 0.000 0.876 105 D CB 1.384 42.142 40.800 -0.070 0.000 1.176 105 D HN 0.644 nan 8.370 nan 0.000 0.446 106 A N 3.138 125.662 122.820 -0.493 0.000 2.988 106 A HA 0.535 4.855 4.320 0.000 0.000 0.288 106 A C 0.615 178.152 177.584 -0.079 0.000 1.385 106 A CA 0.199 51.949 52.037 -0.478 0.000 1.001 106 A CB -0.400 17.891 19.000 -1.183 0.000 1.071 106 A HN 0.735 nan 8.150 nan 0.000 0.608 107 G N -1.684 107.116 108.800 0.000 0.000 3.438 107 G HA2 0.468 4.428 3.960 0.000 0.000 0.684 107 G HA3 0.468 4.428 3.960 0.000 0.000 0.684 107 G C 0.569 175.553 174.900 0.141 0.000 1.192 107 G CA 0.162 45.316 45.100 0.090 0.000 1.013 107 G HN 2.114 nan 8.290 nan 0.000 0.530 108 G N 0.737 109.570 108.800 0.055 0.000 3.145 108 G HA2 0.489 4.449 3.960 0.000 0.000 0.195 108 G HA3 0.489 4.449 3.960 0.000 0.000 0.195 108 G C 1.044 175.957 174.900 0.021 0.000 2.278 108 G CA 1.337 46.468 45.100 0.051 0.000 1.441 108 G HN 2.541 nan 8.290 nan 0.000 0.452 109 A N 1.508 124.338 122.820 0.017 0.000 2.445 109 A HA 0.570 4.890 4.320 0.000 0.000 0.242 109 A C 0.321 177.911 177.584 0.010 0.000 1.075 109 A CA 1.232 53.271 52.037 0.003 0.000 0.777 109 A CB 0.093 19.086 19.000 -0.013 0.000 1.013 109 A HN 1.097 nan 8.150 nan 0.000 0.493 110 D N -0.237 120.178 120.400 0.024 0.000 2.727 110 D HA 0.153 4.793 4.640 0.000 0.000 0.264 110 D C 0.549 176.916 176.300 0.111 0.000 1.101 110 D CA -0.762 53.282 54.000 0.073 0.000 1.122 110 D CB -0.179 40.677 40.800 0.094 0.000 1.390 110 D HN 0.562 nan 8.370 nan 0.000 0.606 111 W N 0.595 121.874 121.300 -0.036 0.000 2.425 111 W HA -0.105 4.556 4.660 0.001 0.000 0.277 111 W C 1.649 178.146 176.519 -0.036 0.000 1.231 111 W CA 2.061 59.383 57.345 -0.038 0.000 1.248 111 W CB -0.042 29.401 29.460 -0.029 0.000 1.117 111 W HN 0.320 nan 8.180 nan 0.000 0.568 112 S N 0.828 116.601 115.700 0.121 0.000 2.368 112 S HA -0.208 4.262 4.470 0.000 0.000 0.224 112 S C 1.893 176.368 174.600 -0.208 0.000 1.029 112 S CA 1.308 59.455 58.200 -0.088 0.000 0.988 112 S CB -0.897 62.368 63.200 0.107 0.000 0.838 112 S HN 0.346 nan 8.310 nan 0.000 0.462 113 L N 1.046 122.198 121.223 -0.119 0.000 2.046 113 L HA -0.070 4.270 4.340 0.000 0.000 0.208 113 L C 2.681 179.437 176.870 -0.191 0.000 1.077 113 L CA 1.401 56.166 54.840 -0.124 0.000 0.747 113 L CB -0.369 41.646 42.059 -0.073 0.000 0.896 113 L HN 0.416 nan 8.230 nan 0.000 0.432 114 M N -0.935 118.522 119.600 -0.239 0.000 2.108 114 M HA -0.281 4.199 4.480 0.000 0.000 0.261 114 M C 2.238 178.312 176.300 -0.376 0.000 1.066 114 M CA 1.763 56.884 55.300 -0.299 0.000 1.107 114 M CB -0.113 32.299 32.600 -0.314 0.000 1.356 114 M HN 0.262 nan 8.290 nan 0.000 0.406 115 Q N 0.047 119.518 119.800 -0.547 0.000 2.119 115 Q HA -0.069 4.271 4.340 0.000 0.000 0.201 115 Q C 2.174 177.987 176.000 -0.312 0.000 0.972 115 Q CA 1.734 57.218 55.803 -0.531 0.000 0.847 115 Q CB -0.661 27.583 28.738 -0.824 0.000 0.903 115 Q HN 0.712 nan 8.270 nan 0.000 0.433 116 A N 0.926 123.594 122.820 -0.254 0.000 1.908 116 A HA -0.160 4.160 4.320 0.000 0.000 0.218 116 A C 2.311 179.814 177.584 -0.136 0.000 1.181 116 A CA 2.103 54.043 52.037 -0.162 0.000 0.627 116 A CB -0.829 18.095 19.000 -0.126 0.000 0.818 116 A HN 0.308 nan 8.150 nan 0.000 0.445 117 V N -2.542 117.284 119.914 -0.146 0.000 2.407 117 V HA -0.130 3.990 4.120 0.000 0.000 0.245 117 V C 1.886 177.908 176.094 -0.120 0.000 1.041 117 V CA 2.174 64.403 62.300 -0.119 0.000 1.040 117 V CB -0.932 30.823 31.823 -0.113 0.000 0.671 117 V HN 0.562 nan 8.190 nan 0.000 0.455 118 E N 1.200 121.307 120.200 -0.155 0.000 2.150 118 E HA -0.125 4.225 4.350 0.000 0.000 0.193 118 E C 2.214 178.747 176.600 -0.113 0.000 0.985 118 E CA 1.733 58.049 56.400 -0.140 0.000 0.814 118 E CB -0.181 29.414 29.700 -0.175 0.000 0.752 118 E HN 0.891 nan 8.360 nan 0.000 0.466 119 T N -3.353 111.129 114.554 -0.120 0.000 3.129 119 T HA 0.222 4.572 4.350 0.000 0.000 0.251 119 T C 1.438 176.096 174.700 -0.071 0.000 1.117 119 T CA 0.408 62.454 62.100 -0.090 0.000 1.034 119 T CB 0.604 69.416 68.868 -0.093 0.000 0.968 119 T HN 0.237 nan 8.240 nan 0.000 0.526 120 G N 0.935 109.690 108.800 -0.074 0.000 2.143 120 G HA2 -0.241 3.720 3.960 0.000 0.000 0.249 120 G HA3 -0.241 3.720 3.960 0.000 0.000 0.249 120 G C 0.503 175.371 174.900 -0.053 0.000 0.981 120 G CA 0.299 45.365 45.100 -0.058 0.000 0.665 120 G HN 0.503 nan 8.290 nan 0.000 0.528 121 L N -0.479 120.707 121.223 -0.062 0.000 2.275 121 L HA 0.461 4.801 4.340 0.000 0.000 0.215 121 L C 1.124 177.962 176.870 -0.052 0.000 1.119 121 L CA 1.365 56.172 54.840 -0.055 0.000 0.790 121 L CB 0.302 42.323 42.059 -0.063 0.000 0.919 121 L HN 0.261 nan 8.230 nan 0.000 0.443 122 V N -1.783 118.095 119.914 -0.060 0.000 2.932 122 V HA 0.295 4.415 4.120 0.000 0.000 0.307 122 V C -0.554 175.508 176.094 -0.053 0.000 1.147 122 V CA -0.803 61.464 62.300 -0.055 0.000 0.951 122 V CB 2.195 33.981 31.823 -0.061 0.000 1.031 122 V HN -0.044 nan 8.190 nan 0.000 0.426 123 S N 2.559 118.233 115.700 -0.043 0.000 2.465 123 S HA 0.822 5.292 4.470 0.000 0.000 0.279 123 S C 0.118 174.698 174.600 -0.033 0.000 1.201 123 S CA 0.561 58.740 58.200 -0.035 0.000 1.053 123 S CB 0.318 63.502 63.200 -0.027 0.000 0.953 123 S HN 1.479 nan 8.310 nan 0.000 0.488 124 G N 4.750 113.532 108.800 -0.029 0.000 2.320 124 G HA2 0.403 4.364 3.960 0.000 0.000 0.296 124 G HA3 0.403 4.364 3.960 0.000 0.000 0.296 124 G C -3.584 171.310 174.900 -0.010 0.000 1.306 124 G CA -0.869 44.221 45.100 -0.017 0.000 0.836 124 G HN 0.480 nan 8.290 nan 0.000 0.517 125 P HA 0.257 nan 4.420 nan 0.000 0.269 125 P C -0.056 177.227 177.300 -0.028 0.000 1.215 125 P CA -0.349 62.769 63.100 0.030 0.000 0.780 125 P CB 0.449 32.200 31.700 0.085 0.000 0.898 126 R N 2.772 123.244 120.500 -0.048 0.000 2.502 126 R HA 0.114 4.454 4.340 0.000 0.000 0.292 126 R C -0.433 175.748 176.300 -0.198 0.000 0.998 126 R CA 0.114 56.120 56.100 -0.156 0.000 1.056 126 R CB -0.540 29.645 30.300 -0.192 0.000 0.939 126 R HN 0.402 nan 8.270 nan 0.000 0.411 127 I N 5.274 125.689 120.570 -0.259 0.000 2.385 127 I HA 0.179 4.349 4.170 0.000 0.000 0.294 127 I C -0.480 175.408 176.117 -0.383 0.000 0.988 127 I CA -0.429 60.750 61.300 -0.201 0.000 1.265 127 I CB 1.096 39.021 38.000 -0.125 0.000 1.388 127 I HN 0.531 nan 8.210 nan 0.000 0.480 128 F N 7.222 127.162 119.950 -0.017 0.000 2.307 128 F HA 0.348 4.875 4.527 0.000 0.000 0.369 128 F C -2.128 173.655 175.800 -0.029 0.000 1.076 128 F CA -2.141 55.853 58.000 -0.010 0.000 1.149 128 F CB 0.717 39.721 39.000 0.008 0.000 1.410 128 F HN 0.201 nan 8.300 nan 0.000 0.481 129 P HA 0.197 nan 4.420 nan 0.000 0.290 129 P C -0.074 177.240 177.300 0.024 0.000 1.276 129 P CA -0.392 62.731 63.100 0.038 0.000 0.808 129 P CB 1.976 33.695 31.700 0.031 0.000 0.966 130 S N 1.406 117.098 115.700 -0.014 0.000 2.528 130 S HA 0.217 4.688 4.470 0.000 0.000 0.219 130 S C 1.426 176.002 174.600 -0.041 0.000 0.985 130 S CA 0.561 58.735 58.200 -0.044 0.000 0.914 130 S CB -0.599 62.566 63.200 -0.057 0.000 0.776 130 S HN 0.872 nan 8.310 nan 0.000 0.526 131 G N 2.377 111.162 108.800 -0.025 0.000 2.720 131 G HA2 -0.282 3.678 3.960 0.000 0.000 0.293 131 G HA3 -0.282 3.678 3.960 0.000 0.000 0.293 131 G C -0.429 174.429 174.900 -0.069 0.000 1.256 131 G CA 0.104 45.178 45.100 -0.045 0.000 0.974 131 G HN 0.454 nan 8.290 nan 0.000 0.551 132 K N 1.076 121.407 120.400 -0.115 0.000 2.259 132 K HA 0.714 5.034 4.320 0.000 0.000 0.252 132 K C 0.144 176.707 176.600 -0.062 0.000 0.936 132 K CA -0.200 56.019 56.287 -0.112 0.000 0.810 132 K CB 2.335 34.689 32.500 -0.244 0.000 1.143 132 K HN 1.019 nan 8.250 nan 0.000 0.427 133 A N 3.325 126.140 122.820 -0.008 0.000 2.511 133 A HA 0.170 4.490 4.320 0.000 0.000 0.242 133 A C 0.139 177.738 177.584 0.025 0.000 1.069 133 A CA -0.228 51.826 52.037 0.027 0.000 0.763 133 A CB -0.162 18.878 19.000 0.067 0.000 1.001 133 A HN 0.644 nan 8.150 nan 0.000 0.498 134 L N 2.541 123.796 121.223 0.054 0.000 2.319 134 L HA 0.438 4.778 4.340 0.000 0.000 0.280 134 L C 0.650 177.673 176.870 0.254 0.000 1.099 134 L CA -0.011 54.900 54.840 0.118 0.000 0.828 134 L CB 0.964 43.056 42.059 0.056 0.000 1.150 134 L HN 0.712 nan 8.230 nan 0.000 0.442 135 S N 2.854 118.680 115.700 0.211 0.000 2.547 135 S HA 0.367 4.837 4.470 0.000 0.000 0.281 135 S C -0.608 173.951 174.600 -0.068 0.000 1.118 135 S CA -0.873 57.373 58.200 0.078 0.000 0.947 135 S CB 1.782 64.943 63.200 -0.065 0.000 1.053 135 S HN 0.663 nan 8.310 nan 0.000 0.482 136 Q N 2.447 121.939 119.800 -0.514 0.000 2.492 136 Q HA 0.347 4.687 4.340 0.000 0.000 0.238 136 Q C -0.323 175.539 176.000 -0.230 0.000 1.045 136 Q CA -0.275 55.231 55.803 -0.495 0.000 0.934 136 Q CB -0.139 28.127 28.738 -0.788 0.000 1.276 136 Q HN 0.515 nan 8.270 nan 0.000 0.521 137 T N 1.496 115.964 114.554 -0.143 0.000 2.905 137 T HA 0.224 4.574 4.350 0.000 0.000 0.299 137 T C 1.132 175.768 174.700 -0.107 0.000 1.024 137 T CA 1.126 63.170 62.100 -0.095 0.000 1.151 137 T CB -0.138 68.698 68.868 -0.054 0.000 0.987 137 T HN 0.997 nan 8.240 nan 0.000 0.535 138 G N 2.586 111.328 108.800 -0.096 0.000 2.175 138 G HA2 -0.215 3.745 3.960 0.000 0.000 0.265 138 G HA3 -0.215 3.745 3.960 0.000 0.000 0.265 138 G C 0.632 175.465 174.900 -0.111 0.000 0.979 138 G CA 0.269 45.316 45.100 -0.090 0.000 0.663 138 G HN 1.139 nan 8.290 nan 0.000 0.533 139 G N -1.571 107.138 108.800 -0.152 0.000 2.516 139 G HA2 0.378 4.339 3.960 0.000 0.000 0.276 139 G HA3 0.378 4.339 3.960 0.000 0.000 0.276 139 G C 0.708 175.525 174.900 -0.140 0.000 1.390 139 G CA 0.615 45.628 45.100 -0.146 0.000 1.050 139 G HN 0.492 nan 8.290 nan 0.000 0.519 140 H N -0.801 118.135 119.070 -0.222 0.000 2.491 140 H HA -0.000 4.556 4.556 0.000 0.000 0.290 140 H C 2.372 177.422 175.328 -0.463 0.000 1.050 140 H CA 1.793 57.676 56.048 -0.275 0.000 1.309 140 H CB -0.172 29.416 29.762 -0.289 0.000 1.392 140 H HN 0.394 nan 8.280 nan 0.000 0.554 141 G N -1.160 107.341 108.800 -0.498 0.000 2.796 141 G HA2 -0.077 3.884 3.960 0.000 0.000 0.210 141 G HA3 -0.077 3.884 3.960 0.000 0.000 0.210 141 G C 0.110 174.491 174.900 -0.865 0.000 1.146 141 G CA 0.018 44.715 45.100 -0.672 0.000 0.779 141 G HN 0.297 nan 8.290 nan 0.000 0.535 142 D N 0.226 120.266 120.400 -0.600 0.000 2.336 142 D HA 0.209 4.850 4.640 0.000 0.000 0.249 142 D C -0.240 175.775 176.300 -0.475 0.000 1.213 142 D CA -0.598 53.160 54.000 -0.402 0.000 0.870 142 D CB 0.561 41.240 40.800 -0.202 0.000 1.076 142 D HN 0.064 nan 8.370 nan 0.000 0.483 143 F N 2.308 122.236 119.950 -0.036 0.000 2.641 143 F HA 0.249 4.777 4.527 0.001 0.000 0.302 143 F C 1.243 177.034 175.800 -0.016 0.000 1.098 143 F CA -0.434 57.546 58.000 -0.033 0.000 1.318 143 F CB 0.105 39.080 39.000 -0.042 0.000 1.035 143 F HN -0.015 nan 8.300 nan 0.000 0.551 144 R N 2.498 123.056 120.500 0.098 0.000 2.442 144 R HA 0.184 4.524 4.340 0.000 0.000 0.291 144 R C -2.097 174.235 176.300 0.054 0.000 1.069 144 R CA -1.532 54.609 56.100 0.069 0.000 1.022 144 R CB -0.080 30.242 30.300 0.036 0.000 0.976 144 R HN -0.039 nan 8.270 nan 0.000 0.443 145 P HA -0.004 nan 4.420 nan 0.000 0.271 145 P C -0.282 177.033 177.300 0.025 0.000 1.233 145 P CA -0.344 62.780 63.100 0.040 0.000 0.789 145 P CB 0.621 32.342 31.700 0.035 0.000 0.951 151 E N -1.420 118.785 120.200 0.009 0.000 1.786 151 E HA 0.131 4.482 4.350 0.000 0.000 0.216 151 E C -2.097 174.509 176.600 0.010 0.000 1.999 151 E CA 0.707 57.112 56.400 0.008 0.000 1.848 151 E CB -1.102 28.601 29.700 0.005 0.000 1.475 151 E HN 0.049 nan 8.360 nan 0.000 1.042 152 P HA -0.328 nan 4.420 nan 0.000 0.257 152 P C 1.068 178.373 177.300 0.007 0.000 0.804 152 P CA 3.322 66.426 63.100 0.006 0.000 1.101 152 P CB -0.372 31.331 31.700 0.005 0.000 0.807 153 C N -7.837 111.468 119.300 0.009 0.000 3.373 153 C HA 0.572 5.033 4.460 0.000 0.000 0.139 153 C C 0.174 175.174 174.990 0.018 0.000 2.679 153 C CA 0.438 59.465 59.018 0.015 0.000 0.842 153 C CB 0.252 28.001 27.740 0.015 0.000 1.422 153 C HN 0.538 nan 8.230 nan 0.000 0.663 157 F N 4.771 124.731 119.950 0.016 0.000 2.439 157 F HA 0.317 4.844 4.527 0.000 0.000 0.356 157 F C 1.337 177.149 175.800 0.020 0.000 1.161 157 F CA -0.518 57.494 58.000 0.021 0.000 1.151 157 F CB 0.529 39.542 39.000 0.022 0.000 1.222 157 F HN 0.360 nan 8.300 nan 0.000 0.558 158 R N 1.380 122.011 120.500 0.217 0.000 2.570 158 R HA 0.015 4.355 4.340 0.000 0.000 0.277 158 R C 1.194 177.561 176.300 0.111 0.000 1.039 158 R CA 0.203 56.378 56.100 0.124 0.000 1.065 158 R CB -0.007 30.346 30.300 0.089 0.000 0.964 158 R HN 0.641 nan 8.270 nan 0.000 0.428 159 T N -1.312 113.287 114.554 0.076 0.000 3.085 159 T HA -0.025 4.325 4.350 0.000 0.000 0.263 159 T C 1.537 176.256 174.700 0.032 0.000 1.127 159 T CA 0.818 62.951 62.100 0.055 0.000 1.103 159 T CB 0.153 69.048 68.868 0.045 0.000 0.921 159 T HN 0.688 nan 8.240 nan 0.000 0.510 160 G N 0.597 109.412 108.800 0.025 0.000 3.233 160 G HA2 0.533 4.493 3.960 0.000 0.000 0.227 160 G HA3 0.533 4.493 3.960 0.000 0.000 0.227 160 G C 0.332 175.232 174.900 -0.001 0.000 1.175 160 G CA -0.110 44.992 45.100 0.004 0.000 0.781 160 G HN 0.746 nan 8.290 nan 0.000 0.542 161 A N 0.614 123.451 122.820 0.027 0.000 2.260 161 A HA 0.608 4.928 4.320 0.000 0.000 0.308 161 A C 1.114 178.723 177.584 0.041 0.000 1.254 161 A CA -0.559 51.504 52.037 0.044 0.000 0.874 161 A CB 0.646 19.701 19.000 0.092 0.000 1.153 161 A HN 0.034 nan 8.150 nan 0.000 0.527 162 I N 1.354 121.959 120.570 0.059 0.000 2.315 162 I HA -0.054 4.116 4.170 0.000 0.000 0.248 162 I C 1.467 177.623 176.117 0.064 0.000 1.117 162 I CA 1.723 63.061 61.300 0.062 0.000 1.404 162 I CB -1.375 36.640 38.000 0.025 0.000 1.071 162 I HN 0.674 nan 8.210 nan 0.000 0.419 163 A N 0.867 123.737 122.820 0.083 0.000 2.485 163 A HA 0.787 5.107 4.320 0.000 0.000 0.292 163 A C -0.141 177.453 177.584 0.017 0.000 1.147 163 A CA -0.700 51.354 52.037 0.028 0.000 0.750 163 A CB 1.596 20.594 19.000 -0.003 0.000 1.331 163 A HN 0.260 nan 8.150 nan 0.000 0.419 164 R N -0.266 120.231 120.500 -0.005 0.000 2.750 164 R HA 0.737 5.078 4.340 0.000 0.000 0.281 164 R C -1.716 174.626 176.300 0.070 0.000 0.972 164 R CA -0.733 55.399 56.100 0.053 0.000 0.912 164 R CB 1.538 31.844 30.300 0.009 0.000 1.187 164 R HN 0.284 nan 8.270 nan 0.000 0.464 165 V N 2.693 122.663 119.914 0.093 0.000 2.364 165 V HA 0.385 4.505 4.120 0.000 0.000 0.272 165 V C -0.101 176.053 176.094 0.099 0.000 1.036 165 V CA -0.484 61.854 62.300 0.064 0.000 0.880 165 V CB 1.016 32.854 31.823 0.026 0.000 0.991 165 V HN 0.636 nan 8.190 nan 0.000 0.460 166 V N 1.708 121.698 119.914 0.127 0.000 2.808 166 V HA 0.764 4.885 4.120 0.000 0.000 0.308 166 V C -1.241 174.972 176.094 0.198 0.000 1.099 166 V CA -0.905 61.481 62.300 0.144 0.000 0.920 166 V CB 2.094 34.001 31.823 0.140 0.000 1.014 166 V HN 0.774 nan 8.190 nan 0.000 0.425 167 D N 1.690 122.176 120.400 0.144 0.000 2.575 167 D HA 0.849 5.490 4.640 0.000 0.000 0.236 167 D C 0.157 176.532 176.300 0.125 0.000 1.075 167 D CA 0.459 54.555 54.000 0.161 0.000 0.860 167 D CB 1.889 42.733 40.800 0.073 0.000 1.475 167 D HN 1.463 nan 8.370 nan 0.000 0.474 168 G N -0.755 108.127 108.800 0.135 0.000 2.697 168 G HA2 -0.131 3.829 3.960 0.000 0.000 0.686 168 G HA3 -0.131 3.829 3.960 0.000 0.000 0.686 168 G C 0.543 175.479 174.900 0.060 0.000 1.179 168 G CA -0.527 44.622 45.100 0.082 0.000 0.765 168 G HN 0.420 nan 8.290 nan 0.000 0.649 169 V N 1.301 121.239 119.914 0.041 0.000 2.332 169 V HA -0.157 3.963 4.120 0.000 0.000 0.248 169 V C 2.683 178.783 176.094 0.010 0.000 1.055 169 V CA 2.755 65.066 62.300 0.018 0.000 1.038 169 V CB -0.418 31.415 31.823 0.015 0.000 0.651 169 V HN 0.777 nan 8.190 nan 0.000 0.450 170 E N 0.608 120.818 120.200 0.017 0.000 2.072 170 E HA -0.099 4.252 4.350 0.000 0.000 0.190 170 E C 2.400 179.011 176.600 0.018 0.000 0.982 170 E CA 1.317 57.725 56.400 0.014 0.000 0.803 170 E CB -0.809 28.900 29.700 0.014 0.000 0.755 170 E HN 0.599 nan 8.360 nan 0.000 0.453 171 G N 1.683 110.500 108.800 0.030 0.000 2.442 171 G HA2 -0.233 3.728 3.960 0.000 0.000 0.219 171 G HA3 -0.233 3.728 3.960 0.000 0.000 0.219 171 G C 1.814 176.736 174.900 0.037 0.000 1.141 171 G CA 1.695 46.820 45.100 0.042 0.000 0.763 171 G HN 0.315 nan 8.290 nan 0.000 0.554 172 V N -2.190 117.733 119.914 0.016 0.000 2.535 172 V HA 0.177 4.297 4.120 0.000 0.000 0.246 172 V C 2.478 178.550 176.094 -0.036 0.000 1.045 172 V CA 1.255 63.539 62.300 -0.028 0.000 1.058 172 V CB -0.504 31.248 31.823 -0.118 0.000 0.689 172 V HN 0.206 nan 8.190 nan 0.000 0.461 173 R N -0.109 120.376 120.500 -0.025 0.000 2.097 173 R HA -0.153 4.187 4.340 0.000 0.000 0.236 173 R C 2.370 178.664 176.300 -0.011 0.000 1.135 173 R CA 2.268 58.356 56.100 -0.021 0.000 0.934 173 R CB -0.747 29.546 30.300 -0.011 0.000 0.846 173 R HN 0.535 nan 8.270 nan 0.000 0.431 174 L N 0.763 121.987 121.223 0.002 0.000 2.012 174 L HA -0.160 4.180 4.340 0.000 0.000 0.210 174 L C 2.308 179.187 176.870 0.016 0.000 1.073 174 L CA 2.197 57.043 54.840 0.010 0.000 0.748 174 L CB -0.816 41.254 42.059 0.019 0.000 0.891 174 L HN 0.204 nan 8.230 nan 0.000 0.431 175 A N -1.019 121.814 122.820 0.022 0.000 1.903 175 A HA -0.228 4.093 4.320 0.000 0.000 0.219 175 A C 2.264 179.845 177.584 -0.005 0.000 1.191 175 A CA 2.537 54.590 52.037 0.026 0.000 0.638 175 A CB -1.305 17.712 19.000 0.029 0.000 0.823 175 A HN 0.359 nan 8.150 nan 0.000 0.451 176 V N -0.113 119.786 119.914 -0.024 0.000 2.237 176 V HA -0.303 3.817 4.120 0.000 0.000 0.245 176 V C 2.570 178.647 176.094 -0.029 0.000 1.046 176 V CA 2.321 64.598 62.300 -0.038 0.000 1.007 176 V CB -0.929 30.865 31.823 -0.048 0.000 0.638 176 V HN 0.559 nan 8.190 nan 0.000 0.445 177 R N -0.155 120.333 120.500 -0.021 0.000 2.154 177 R HA -0.239 4.101 4.340 0.000 0.000 0.248 177 R C 2.275 178.566 176.300 -0.016 0.000 1.155 177 R CA 1.957 58.047 56.100 -0.018 0.000 0.979 177 R CB -0.356 29.937 30.300 -0.012 0.000 0.869 177 R HN 0.650 nan 8.270 nan 0.000 0.452 178 E N 0.063 120.261 120.200 -0.004 0.000 2.047 178 E HA -0.151 4.200 4.350 0.000 0.000 0.191 178 E C 2.001 178.594 176.600 -0.012 0.000 0.987 178 E CA 0.740 57.145 56.400 0.008 0.000 0.799 178 E CB 0.117 29.846 29.700 0.049 0.000 0.752 178 E HN 0.246 nan 8.360 nan 0.000 0.449 179 E N 0.626 120.810 120.200 -0.026 0.000 2.077 179 E HA -0.161 4.189 4.350 0.000 0.000 0.193 179 E C 2.150 178.724 176.600 -0.043 0.000 0.989 179 E CA 0.725 57.097 56.400 -0.046 0.000 0.800 179 E CB -0.175 29.489 29.700 -0.061 0.000 0.746 179 E HN 0.271 nan 8.360 nan 0.000 0.452 180 I N 1.221 121.766 120.570 -0.042 0.000 2.179 180 I HA -0.271 3.899 4.170 0.000 0.000 0.242 180 I C 2.758 178.842 176.117 -0.056 0.000 1.088 180 I CA 1.069 62.345 61.300 -0.041 0.000 1.357 180 I CB -0.127 37.852 38.000 -0.036 0.000 1.051 180 I HN 0.074 nan 8.210 nan 0.000 0.409 181 Q N 1.277 121.041 119.800 -0.060 0.000 2.061 181 Q HA -0.275 4.065 4.340 0.000 0.000 0.204 181 Q C 2.078 177.994 176.000 -0.140 0.000 0.984 181 Q CA 1.809 57.560 55.803 -0.088 0.000 0.846 181 Q CB -0.155 28.544 28.738 -0.065 0.000 0.902 181 Q HN 0.452 nan 8.270 nan 0.000 0.421 182 K N -1.088 119.248 120.400 -0.107 0.000 2.442 182 K HA -0.087 4.233 4.320 0.000 0.000 0.199 182 K C 0.773 177.283 176.600 -0.150 0.000 1.044 182 K CA 0.658 56.868 56.287 -0.128 0.000 0.941 182 K CB -0.087 32.386 32.500 -0.045 0.000 0.759 182 K HN 0.498 nan 8.250 nan 0.000 0.472 183 G N 0.439 109.173 108.800 -0.110 0.000 2.237 183 G HA2 -0.151 3.809 3.960 0.000 0.000 0.153 183 G HA3 -0.151 3.809 3.960 0.000 0.000 0.153 183 G C -0.102 174.856 174.900 0.097 0.000 1.039 183 G CA -0.219 44.853 45.100 -0.046 0.000 0.719 183 G HN 0.388 nan 8.290 nan 0.000 0.491 184 A N 0.012 122.854 122.820 0.035 0.000 2.388 184 A HA 0.747 5.067 4.320 0.000 0.000 0.257 184 A C 1.616 179.220 177.584 0.035 0.000 1.095 184 A CA 1.119 53.175 52.037 0.032 0.000 0.791 184 A CB 0.419 19.407 19.000 -0.020 0.000 1.029 184 A HN 1.420 nan 8.150 nan 0.000 0.489 185 T N -0.826 113.760 114.554 0.054 0.000 3.009 185 T HA 0.146 4.497 4.350 0.000 0.000 0.258 185 T C 0.662 175.338 174.700 -0.041 0.000 1.063 185 T CA 0.994 63.142 62.100 0.081 0.000 1.139 185 T CB -0.110 68.898 68.868 0.233 0.000 0.890 185 T HN 0.896 nan 8.240 nan 0.000 0.471 186 Q N 0.173 119.887 119.800 -0.144 0.000 2.693 186 Q HA 0.496 4.836 4.340 0.000 0.000 0.306 186 Q C -1.912 173.925 176.000 -0.273 0.000 0.969 186 Q CA -1.159 54.408 55.803 -0.393 0.000 0.757 186 Q CB 1.068 29.279 28.738 -0.879 0.000 1.494 186 Q HN 0.175 nan 8.270 nan 0.000 0.459 187 I N 1.318 121.701 120.570 -0.313 0.000 2.378 187 I HA 0.426 4.596 4.170 0.000 0.000 0.291 187 I C -0.246 175.796 176.117 -0.125 0.000 0.992 187 I CA -0.568 60.630 61.300 -0.171 0.000 1.154 187 I CB 1.302 39.220 38.000 -0.137 0.000 1.315 187 I HN 0.708 nan 8.210 nan 0.000 0.448 188 K N 7.995 128.358 120.400 -0.062 0.000 2.206 188 K HA 0.726 5.046 4.320 0.000 0.000 0.264 188 K C -0.858 175.767 176.600 0.041 0.000 0.967 188 K CA -0.451 55.840 56.287 0.007 0.000 0.844 188 K CB 1.362 33.879 32.500 0.028 0.000 1.099 188 K HN 0.653 nan 8.250 nan 0.000 0.441 189 I N 0.444 121.065 120.570 0.085 0.000 2.785 189 I HA 0.499 4.670 4.170 0.000 0.000 0.302 189 I C -0.805 175.444 176.117 0.220 0.000 1.069 189 I CA -1.173 60.208 61.300 0.135 0.000 1.045 189 I CB 1.986 40.025 38.000 0.065 0.000 1.236 189 I HN 0.391 nan 8.210 nan 0.000 0.429 190 M N 4.494 124.249 119.600 0.259 0.000 2.120 190 M HA 0.383 4.863 4.480 0.000 0.000 0.354 190 M C 0.405 176.883 176.300 0.296 0.000 1.287 190 M CA -0.297 55.156 55.300 0.255 0.000 1.103 190 M CB 0.589 33.276 32.600 0.144 0.000 1.623 190 M HN 0.887 nan 8.290 nan 0.000 0.471 191 A N 2.410 125.390 122.820 0.267 0.000 2.503 191 A HA 0.429 4.749 4.320 0.000 0.000 0.263 191 A C 0.611 178.286 177.584 0.151 0.000 1.258 191 A CA 0.155 52.322 52.037 0.217 0.000 0.936 191 A CB 0.286 19.386 19.000 0.166 0.000 1.070 191 A HN 0.813 nan 8.150 nan 0.000 0.522 192 S N -1.715 114.090 115.700 0.174 0.000 2.588 192 S HA 0.587 5.057 4.470 0.000 0.000 0.269 192 S C 0.338 175.023 174.600 0.142 0.000 1.157 192 S CA 0.068 58.347 58.200 0.131 0.000 0.824 192 S CB 0.416 63.673 63.200 0.096 0.000 1.126 192 S HN 1.150 nan 8.310 nan 0.000 0.464 193 G N 0.142 109.002 108.800 0.100 0.000 2.771 193 G HA2 0.480 4.441 3.960 0.000 0.000 0.242 193 G HA3 0.480 4.441 3.960 0.000 0.000 0.242 193 G C 0.506 175.476 174.900 0.116 0.000 1.233 193 G CA 0.177 45.324 45.100 0.079 0.000 0.858 193 G HN 1.341 nan 8.290 nan 0.000 0.591 194 G N -2.195 106.596 108.800 -0.015 0.000 2.947 194 G HA2 0.465 4.425 3.960 0.000 0.000 0.293 194 G HA3 0.465 4.425 3.960 0.000 0.000 0.293 194 G C 0.130 175.070 174.900 0.068 0.000 1.243 194 G CA 0.429 45.466 45.100 -0.104 0.000 0.802 194 G HN 0.776 nan 8.290 nan 0.000 0.560 195 V N 0.102 120.138 119.914 0.203 0.000 3.013 195 V HA 0.307 4.427 4.120 0.000 0.000 0.238 195 V C 2.397 178.639 176.094 0.247 0.000 1.161 195 V CA 1.415 63.827 62.300 0.187 0.000 1.170 195 V CB 0.605 32.543 31.823 0.192 0.000 0.917 195 V HN 0.826 nan 8.190 nan 0.000 0.478 196 A N 0.840 123.890 122.820 0.384 0.000 2.337 196 A HA 0.386 4.707 4.320 0.000 0.000 0.227 196 A C 0.965 178.729 177.584 0.300 0.000 1.259 196 A CA 0.482 52.682 52.037 0.272 0.000 0.870 196 A CB -0.347 18.776 19.000 0.205 0.000 0.927 196 A HN 0.550 nan 8.150 nan 0.000 0.497 197 S N -0.894 114.974 115.700 0.280 0.000 2.621 197 S HA 0.605 5.075 4.470 0.000 0.000 0.302 197 S C -1.980 172.707 174.600 0.146 0.000 1.093 197 S CA -1.309 56.999 58.200 0.180 0.000 1.017 197 S CB 1.851 65.041 63.200 -0.018 0.000 1.077 197 S HN 0.083 nan 8.310 nan 0.000 0.517 198 P HA 0.000 nan 4.420 nan 0.000 0.217 198 P C 1.277 178.607 177.300 0.049 0.000 1.154 198 P CA 1.465 64.616 63.100 0.085 0.000 0.841 198 P CB -0.341 31.411 31.700 0.087 0.000 0.788 199 T N -3.575 110.995 114.554 0.027 0.000 3.014 199 T HA 0.042 4.392 4.350 0.000 0.000 0.250 199 T C 0.520 175.225 174.700 0.009 0.000 1.060 199 T CA -0.244 61.862 62.100 0.011 0.000 1.040 199 T CB -0.594 68.272 68.868 -0.004 0.000 0.971 199 T HN 0.132 nan 8.240 nan 0.000 0.497 200 D N 3.124 123.535 120.400 0.018 0.000 2.373 200 D HA 0.295 4.935 4.640 0.000 0.000 0.227 200 D C -2.827 173.488 176.300 0.025 0.000 1.091 200 D CA -2.034 51.977 54.000 0.018 0.000 0.840 200 D CB 1.742 42.554 40.800 0.021 0.000 1.060 200 D HN 0.159 nan 8.370 nan 0.000 0.502 201 P HA 0.008 nan 4.420 nan 0.000 0.269 201 P C 1.170 178.470 177.300 0.000 0.000 1.209 201 P CA -0.484 62.615 63.100 -0.001 0.000 0.776 201 P CB 1.535 33.230 31.700 -0.008 0.000 0.876 202 I N 0.809 121.364 120.570 -0.024 0.000 2.676 202 I HA -0.145 4.025 4.170 0.000 0.000 0.259 202 I C 1.700 177.823 176.117 0.009 0.000 1.194 202 I CA 1.231 62.517 61.300 -0.023 0.000 1.473 202 I CB -0.254 37.645 38.000 -0.168 0.000 1.096 202 I HN 0.279 nan 8.210 nan 0.000 0.443 203 A N 2.156 124.970 122.820 -0.011 0.000 1.933 203 A HA -0.165 4.155 4.320 0.000 0.000 0.218 203 A C 1.093 178.686 177.584 0.016 0.000 1.175 203 A CA 1.245 53.281 52.037 -0.002 0.000 0.628 203 A CB -1.008 17.984 19.000 -0.014 0.000 0.814 203 A HN 0.793 nan 8.150 nan 0.000 0.444 204 N N 0.474 119.185 118.700 0.018 0.000 2.518 204 N HA 0.294 5.034 4.740 0.000 0.000 0.283 204 N C -0.017 175.511 175.510 0.031 0.000 1.119 204 N CA 0.234 53.295 53.050 0.018 0.000 0.983 204 N CB 0.694 39.185 38.487 0.007 0.000 1.139 204 N HN 0.253 nan 8.380 nan 0.000 0.465 205 T N -0.779 113.792 114.554 0.029 0.000 2.788 205 T HA 0.187 4.537 4.350 0.000 0.000 0.287 205 T C -0.135 174.582 174.700 0.028 0.000 1.007 205 T CA -0.413 61.711 62.100 0.040 0.000 1.005 205 T CB 1.096 69.988 68.868 0.040 0.000 1.012 205 T HN 0.637 nan 8.240 nan 0.000 0.530 206 Q N -0.042 119.785 119.800 0.045 0.000 2.389 206 Q HA 0.502 4.843 4.340 0.000 0.000 0.277 206 Q C -1.666 174.381 176.000 0.078 0.000 1.082 206 Q CA -0.932 54.864 55.803 -0.010 0.000 0.810 206 Q CB 2.361 31.067 28.738 -0.054 0.000 1.374 206 Q HN 0.834 nan 8.270 nan 0.000 0.422 207 Y N -0.673 119.642 120.300 0.025 0.000 2.529 207 Y HA -0.290 4.260 4.550 0.000 0.000 0.022 207 Y C 0.134 176.045 175.900 0.018 0.000 1.725 207 Y CA 0.330 58.442 58.100 0.021 0.000 1.403 207 Y CB -0.355 38.119 38.460 0.024 0.000 2.050 207 Y HN 0.740 nan 8.280 nan 0.000 0.257 208 S N 1.734 117.570 115.700 0.227 0.000 2.603 208 S HA 0.218 4.688 4.470 0.000 0.000 0.268 208 S C 0.814 175.475 174.600 0.102 0.000 1.317 208 S CA -0.144 58.131 58.200 0.124 0.000 1.012 208 S CB 1.632 64.888 63.200 0.093 0.000 0.926 208 S HN 0.700 nan 8.310 nan 0.000 0.539 209 E N 0.829 121.067 120.200 0.064 0.000 2.118 209 E HA -0.181 4.170 4.350 0.000 0.000 0.195 209 E C 1.113 177.730 176.600 0.028 0.000 0.992 209 E CA 1.471 57.896 56.400 0.042 0.000 0.804 209 E CB -0.187 29.532 29.700 0.031 0.000 0.741 209 E HN 0.677 nan 8.360 nan 0.000 0.458 210 D N 0.823 121.242 120.400 0.031 0.000 2.144 210 D HA -0.155 4.485 4.640 0.000 0.000 0.199 210 D C 1.743 178.047 176.300 0.007 0.000 0.984 210 D CA 1.022 55.034 54.000 0.020 0.000 0.834 210 D CB -0.147 40.667 40.800 0.025 0.000 0.955 210 D HN 0.282 nan 8.370 nan 0.000 0.465 211 E N 0.234 120.445 120.200 0.019 0.000 2.051 211 E HA -0.105 4.246 4.350 0.000 0.000 0.192 211 E C 2.376 178.908 176.600 -0.113 0.000 0.991 211 E CA 0.542 56.921 56.400 -0.034 0.000 0.799 211 E CB -0.038 29.680 29.700 0.030 0.000 0.748 211 E HN 0.280 nan 8.360 nan 0.000 0.449 212 I N 0.709 121.231 120.570 -0.080 0.000 2.226 212 I HA -0.264 3.906 4.170 0.000 0.000 0.245 212 I C 2.471 178.554 176.117 -0.056 0.000 1.100 212 I CA 1.061 62.308 61.300 -0.089 0.000 1.374 212 I CB -0.219 37.768 38.000 -0.021 0.000 1.057 212 I HN 0.023 nan 8.210 nan 0.000 0.413 213 R N 0.672 121.155 120.500 -0.028 0.000 2.092 213 R HA -0.103 4.237 4.340 0.000 0.000 0.231 213 R C 2.445 178.731 176.300 -0.023 0.000 1.119 213 R CA 1.396 57.486 56.100 -0.016 0.000 0.970 213 R CB -0.380 29.919 30.300 -0.002 0.000 0.864 213 R HN 0.373 nan 8.270 nan 0.000 0.440 214 A N 1.228 124.027 122.820 -0.034 0.000 1.898 214 A HA -0.108 4.212 4.320 0.000 0.000 0.216 214 A C 2.117 179.671 177.584 -0.050 0.000 1.181 214 A CA 1.024 53.040 52.037 -0.035 0.000 0.620 214 A CB -0.400 18.580 19.000 -0.033 0.000 0.819 214 A HN 0.157 nan 8.150 nan 0.000 0.442 215 I N -0.515 120.004 120.570 -0.084 0.000 2.163 215 I HA -0.239 3.931 4.170 0.000 0.000 0.243 215 I C 2.338 178.421 176.117 -0.058 0.000 1.085 215 I CA 1.230 62.474 61.300 -0.094 0.000 1.347 215 I CB -0.456 37.451 38.000 -0.155 0.000 1.044 215 I HN 0.146 nan 8.210 nan 0.000 0.408 216 V N 0.976 120.866 119.914 -0.040 0.000 2.343 216 V HA -0.288 3.832 4.120 0.000 0.000 0.247 216 V C 2.076 178.170 176.094 -0.000 0.000 1.051 216 V CA 2.091 64.385 62.300 -0.010 0.000 1.036 216 V CB -0.655 31.170 31.823 0.004 0.000 0.654 216 V HN 0.412 nan 8.190 nan 0.000 0.451 217 D N -0.456 119.941 120.400 -0.005 0.000 2.117 217 D HA -0.135 4.505 4.640 0.000 0.000 0.197 217 D C 2.255 178.552 176.300 -0.004 0.000 0.987 217 D CA 0.983 54.983 54.000 0.000 0.000 0.829 217 D CB -0.252 40.548 40.800 -0.001 0.000 0.961 217 D HN 0.377 nan 8.370 nan 0.000 0.460 218 E N 0.864 121.054 120.200 -0.016 0.000 2.077 218 E HA -0.097 4.254 4.350 0.000 0.000 0.193 218 E C 2.127 178.715 176.600 -0.020 0.000 0.989 218 E CA 0.903 57.291 56.400 -0.019 0.000 0.800 218 E CB -0.450 29.233 29.700 -0.029 0.000 0.746 218 E HN 0.236 nan 8.360 nan 0.000 0.452 219 A N 1.374 124.178 122.820 -0.027 0.000 1.908 219 A HA -0.225 4.095 4.320 0.000 0.000 0.218 219 A C 2.091 179.676 177.584 0.001 0.000 1.181 219 A CA 1.703 53.722 52.037 -0.030 0.000 0.627 219 A CB -0.476 18.496 19.000 -0.047 0.000 0.818 219 A HN 0.226 nan 8.150 nan 0.000 0.445 220 E N -0.524 119.686 120.200 0.017 0.000 2.106 220 E HA -0.056 4.294 4.350 0.000 0.000 0.192 220 E C 2.258 178.872 176.600 0.023 0.000 0.984 220 E CA 0.753 57.173 56.400 0.033 0.000 0.806 220 E CB -0.247 29.475 29.700 0.037 0.000 0.750 220 E HN 0.614 nan 8.360 nan 0.000 0.458 221 A N 1.081 123.908 122.820 0.012 0.000 2.019 221 A HA -0.064 4.256 4.320 0.000 0.000 0.219 221 A C 2.091 179.681 177.584 0.008 0.000 1.164 221 A CA 1.508 53.550 52.037 0.009 0.000 0.644 221 A CB -0.223 18.778 19.000 0.003 0.000 0.805 221 A HN 0.240 nan 8.150 nan 0.000 0.449 222 A N -0.648 122.176 122.820 0.006 0.000 2.415 222 A HA 0.309 4.629 4.320 0.000 0.000 0.248 222 A C 0.495 178.091 177.584 0.020 0.000 1.299 222 A CA 0.032 52.073 52.037 0.007 0.000 0.899 222 A CB -0.432 18.565 19.000 -0.006 0.000 0.997 222 A HN 0.470 nan 8.150 nan 0.000 0.506 223 N N 0.303 119.021 118.700 0.029 0.000 2.714 223 N HA -0.147 4.594 4.740 0.000 0.000 0.252 223 N C 0.124 175.673 175.510 0.066 0.000 1.014 223 N CA 1.580 54.658 53.050 0.047 0.000 0.735 223 N CB -1.359 37.154 38.487 0.043 0.000 0.924 223 N HN 0.620 nan 8.380 nan 0.000 0.540 224 T N -1.318 113.272 114.554 0.060 0.000 2.604 224 T HA 0.712 5.063 4.350 0.000 0.000 0.267 224 T C -1.216 173.557 174.700 0.122 0.000 0.923 224 T CA -0.540 61.613 62.100 0.088 0.000 1.077 224 T CB 1.242 70.092 68.868 -0.029 0.000 1.392 224 T HN 0.232 nan 8.240 nan 0.000 0.531 225 Y N -1.306 118.990 120.300 -0.007 0.000 2.665 225 Y HA 0.846 5.396 4.550 0.000 0.000 0.336 225 Y C -1.298 174.598 175.900 -0.007 0.000 1.085 225 Y CA -1.320 56.777 58.100 -0.005 0.000 1.096 225 Y CB 0.679 39.132 38.460 -0.011 0.000 1.301 225 Y HN 0.310 nan 8.280 nan 0.000 0.493 226 V N 3.954 123.928 119.914 0.100 0.000 2.427 226 V HA 0.364 4.484 4.120 0.000 0.000 0.286 226 V C 0.151 176.348 176.094 0.171 0.000 1.034 226 V CA -0.859 61.450 62.300 0.015 0.000 0.893 226 V CB 1.203 33.040 31.823 0.024 0.000 0.982 226 V HN 0.844 nan 8.190 nan 0.000 0.452 227 M N 3.536 123.184 119.600 0.080 0.000 2.318 227 M HA 0.918 5.398 4.480 0.000 0.000 0.347 227 M C -0.472 175.903 176.300 0.126 0.000 1.175 227 M CA -0.368 55.027 55.300 0.158 0.000 1.075 227 M CB 1.714 34.415 32.600 0.169 0.000 1.614 227 M HN 0.575 nan 8.290 nan 0.000 0.456 228 A N 1.802 124.707 122.820 0.141 0.000 2.353 228 A HA 0.439 4.759 4.320 0.000 0.000 0.299 228 A C -1.354 176.336 177.584 0.176 0.000 1.089 228 A CA -0.652 51.475 52.037 0.151 0.000 0.736 228 A CB 0.538 19.604 19.000 0.110 0.000 1.195 228 A HN 1.017 nan 8.150 nan 0.000 0.447 229 H N 2.167 121.318 119.070 0.135 0.000 2.955 229 H HA 0.538 5.094 4.556 0.000 0.000 0.290 229 H C -0.004 175.314 175.328 -0.016 0.000 1.047 229 H CA 1.059 57.177 56.048 0.117 0.000 1.484 229 H CB 0.455 30.325 29.762 0.181 0.000 1.501 229 H HN 0.921 nan 8.280 nan 0.000 0.521 230 A N 5.002 127.572 122.820 -0.416 0.000 2.488 230 A HA 0.330 4.651 4.320 0.000 0.000 0.295 230 A C -1.315 175.984 177.584 -0.474 0.000 1.045 230 A CA -0.743 51.096 52.037 -0.330 0.000 0.703 230 A CB 0.512 19.464 19.000 -0.080 0.000 1.271 230 A HN 0.721 nan 8.150 nan 0.000 0.400 231 Y N 1.155 121.357 120.300 -0.163 0.000 2.259 231 Y HA 0.137 4.687 4.550 0.000 0.000 0.285 231 Y C 2.180 178.048 175.900 -0.053 0.000 1.130 231 Y CA 1.487 59.520 58.100 -0.112 0.000 1.144 231 Y CB -0.394 37.981 38.460 -0.141 0.000 1.093 231 Y HN 0.723 nan 8.280 nan 0.000 0.507 232 T N -1.050 113.580 114.554 0.127 0.000 2.898 232 T HA 0.243 4.593 4.350 0.000 0.000 0.301 232 T C 1.610 176.333 174.700 0.039 0.000 1.049 232 T CA -0.030 62.105 62.100 0.059 0.000 1.095 232 T CB 1.333 70.223 68.868 0.036 0.000 0.976 232 T HN 0.442 nan 8.240 nan 0.000 0.539 233 G N 0.842 109.653 108.800 0.019 0.000 2.432 233 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 233 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 233 G C 1.525 176.435 174.900 0.015 0.000 1.135 233 G CA 0.772 45.879 45.100 0.013 0.000 0.767 233 G HN 0.887 nan 8.290 nan 0.000 0.550 234 R N 0.605 121.114 120.500 0.014 0.000 2.070 234 R HA 0.004 4.344 4.340 0.000 0.000 0.233 234 R C 2.828 179.140 176.300 0.021 0.000 1.137 234 R CA 1.681 57.790 56.100 0.015 0.000 0.945 234 R CB -0.537 29.771 30.300 0.013 0.000 0.845 234 R HN 0.235 nan 8.270 nan 0.000 0.430 235 A N 1.008 123.844 122.820 0.027 0.000 1.940 235 A HA -0.131 4.189 4.320 0.000 0.000 0.219 235 A C 2.196 179.797 177.584 0.028 0.000 1.176 235 A CA 1.525 53.582 52.037 0.033 0.000 0.631 235 A CB -0.494 18.531 19.000 0.041 0.000 0.814 235 A HN 0.432 nan 8.150 nan 0.000 0.446 236 I N -0.578 120.008 120.570 0.026 0.000 2.353 236 I HA -0.216 3.955 4.170 0.000 0.000 0.248 236 I C 2.938 179.062 176.117 0.013 0.000 1.119 236 I CA 0.871 62.187 61.300 0.027 0.000 1.417 236 I CB -0.307 37.722 38.000 0.050 0.000 1.078 236 I HN 0.355 nan 8.210 nan 0.000 0.421 237 A N 1.985 124.811 122.820 0.009 0.000 1.873 237 A HA -0.214 4.106 4.320 0.000 0.000 0.215 237 A C 2.405 179.972 177.584 -0.028 0.000 1.186 237 A CA 1.843 53.875 52.037 -0.007 0.000 0.616 237 A CB -0.641 18.362 19.000 0.005 0.000 0.823 237 A HN 0.486 nan 8.150 nan 0.000 0.442 238 R N -0.443 120.053 120.500 -0.007 0.000 2.092 238 R HA 0.118 4.458 4.340 0.000 0.000 0.231 238 R C 2.198 178.492 176.300 -0.011 0.000 1.119 238 R CA 1.303 57.400 56.100 -0.005 0.000 0.970 238 R CB -0.707 29.602 30.300 0.015 0.000 0.864 238 R HN 0.311 nan 8.270 nan 0.000 0.440 239 A N 1.742 124.562 122.820 0.001 0.000 1.865 239 A HA -0.108 4.212 4.320 0.000 0.000 0.217 239 A C 2.452 180.016 177.584 -0.034 0.000 1.191 239 A CA 1.865 53.905 52.037 0.005 0.000 0.623 239 A CB -0.722 18.294 19.000 0.027 0.000 0.826 239 A HN 0.169 nan 8.150 nan 0.000 0.444 240 V N -0.293 119.578 119.914 -0.071 0.000 2.427 240 V HA -0.218 3.903 4.120 0.000 0.000 0.248 240 V C 2.581 178.488 176.094 -0.311 0.000 1.051 240 V CA 2.120 64.321 62.300 -0.165 0.000 1.048 240 V CB -0.799 30.919 31.823 -0.174 0.000 0.666 240 V HN 0.514 nan 8.190 nan 0.000 0.456 241 R N -1.171 119.182 120.500 -0.246 0.000 2.193 241 R HA -0.133 4.208 4.340 0.000 0.000 0.229 241 R C 2.099 178.347 176.300 -0.088 0.000 1.110 241 R CA 1.504 57.484 56.100 -0.201 0.000 0.988 241 R CB -0.386 29.866 30.300 -0.081 0.000 0.871 241 R HN 0.481 nan 8.270 nan 0.000 0.458 242 C N -1.254 118.010 119.300 -0.061 0.000 2.563 242 C HA 0.233 4.693 4.460 0.000 0.000 0.268 242 C C 1.341 176.326 174.990 -0.009 0.000 1.365 242 C CA 0.711 59.717 59.018 -0.019 0.000 1.754 242 C CB 0.079 27.814 27.740 -0.008 0.000 1.932 242 C HN 0.778 nan 8.230 nan 0.000 0.536 243 G N 0.609 109.395 108.800 -0.023 0.000 2.155 243 G HA2 -0.104 3.857 3.960 0.000 0.000 0.135 243 G HA3 -0.104 3.857 3.960 0.000 0.000 0.135 243 G C 0.030 174.953 174.900 0.038 0.000 1.023 243 G CA 0.163 45.272 45.100 0.015 0.000 0.688 243 G HN 0.893 nan 8.290 nan 0.000 0.499 244 V N -1.296 118.636 119.914 0.029 0.000 2.775 244 V HA 0.722 4.842 4.120 0.000 0.000 0.299 244 V C 1.363 177.518 176.094 0.100 0.000 1.062 244 V CA 0.526 62.869 62.300 0.072 0.000 1.063 244 V CB 1.583 33.445 31.823 0.064 0.000 0.994 244 V HN 0.375 nan 8.190 nan 0.000 0.483 245 R N 2.259 122.858 120.500 0.164 0.000 2.175 245 R HA 0.186 4.526 4.340 0.000 0.000 0.202 245 R C 0.727 177.139 176.300 0.186 0.000 1.018 245 R CA 0.980 57.179 56.100 0.165 0.000 1.029 245 R CB 0.231 30.601 30.300 0.117 0.000 0.959 245 R HN 1.001 nan 8.270 nan 0.000 0.480 246 T N -1.312 113.345 114.554 0.171 0.000 2.886 246 T HA 0.484 4.834 4.350 0.000 0.000 0.292 246 T C -0.477 174.286 174.700 0.105 0.000 1.012 246 T CA -0.914 61.271 62.100 0.141 0.000 0.982 246 T CB 1.810 70.725 68.868 0.078 0.000 1.018 246 T HN -0.121 nan 8.240 nan 0.000 0.451 247 I N 3.024 123.627 120.570 0.055 0.000 2.378 247 I HA 0.398 4.568 4.170 0.000 0.000 0.291 247 I C 0.053 176.142 176.117 -0.047 0.000 0.992 247 I CA -0.733 60.577 61.300 0.015 0.000 1.154 247 I CB 1.744 39.747 38.000 0.006 0.000 1.315 247 I HN 0.748 nan 8.210 nan 0.000 0.448 248 E N 6.439 126.610 120.200 -0.048 0.000 2.266 248 E HA 0.335 4.685 4.350 0.000 0.000 0.277 248 E C 0.459 176.882 176.600 -0.294 0.000 1.018 248 E CA -0.352 55.922 56.400 -0.210 0.000 0.840 248 E CB 1.225 30.866 29.700 -0.098 0.000 1.082 248 E HN 0.555 nan 8.360 nan 0.000 0.395 249 H N 1.955 120.879 119.070 -0.244 0.000 4.642 249 H HA -0.273 4.284 4.556 0.000 0.000 0.072 249 H C 1.149 176.428 175.328 -0.082 0.000 0.606 249 H CA 1.380 57.314 56.048 -0.189 0.000 1.026 249 H CB -1.398 28.073 29.762 -0.485 0.000 0.752 249 H HN 0.821 nan 8.280 nan 0.000 0.823 250 G N 2.080 110.882 108.800 0.002 0.000 2.233 250 G HA2 -0.408 3.552 3.960 0.000 0.000 0.270 250 G HA3 -0.408 3.552 3.960 0.000 0.000 0.270 250 G C 0.777 175.827 174.900 0.249 0.000 1.011 250 G CA 1.397 46.587 45.100 0.150 0.000 0.762 250 G HN 0.632 nan 8.290 nan 0.000 0.511 251 N N -0.304 118.546 118.700 0.251 0.000 2.192 251 N HA -0.047 4.693 4.740 0.000 0.000 0.188 251 N C 1.473 177.019 175.510 0.060 0.000 1.013 251 N CA 1.355 54.497 53.050 0.153 0.000 0.863 251 N CB -0.113 38.416 38.487 0.070 0.000 0.990 251 N HN 0.590 nan 8.380 nan 0.000 0.430 252 L N 0.631 121.903 121.223 0.081 0.000 3.030 252 L HA 0.338 4.678 4.340 0.000 0.000 0.252 252 L C -0.513 176.351 176.870 -0.009 0.000 1.316 252 L CA -0.616 54.228 54.840 0.006 0.000 0.975 252 L CB 0.203 42.260 42.059 -0.004 0.000 1.357 252 L HN -0.139 nan 8.230 nan 0.000 0.534 253 V N -2.265 117.618 119.914 -0.051 0.000 2.811 253 V HA 0.225 4.345 4.120 0.000 0.000 0.302 253 V C 0.146 176.169 176.094 -0.119 0.000 1.063 253 V CA -0.766 61.472 62.300 -0.104 0.000 1.088 253 V CB 0.513 32.168 31.823 -0.281 0.000 0.982 253 V HN 0.459 nan 8.190 nan 0.000 0.485 254 D N 2.181 122.530 120.400 -0.085 0.000 2.437 254 D HA 0.276 4.917 4.640 0.000 0.000 0.259 254 D C 0.934 177.177 176.300 -0.095 0.000 1.118 254 D CA -0.493 53.457 54.000 -0.083 0.000 1.017 254 D CB 0.640 41.410 40.800 -0.049 0.000 1.120 254 D HN 0.647 nan 8.370 nan 0.000 0.541 255 E N -0.000 120.152 120.200 -0.081 0.000 2.358 255 E HA -0.124 4.227 4.350 0.000 0.000 0.195 255 E C 1.603 178.183 176.600 -0.033 0.000 1.010 255 E CA 0.671 57.029 56.400 -0.071 0.000 0.856 255 E CB -0.372 29.291 29.700 -0.062 0.000 0.795 255 E HN 0.478 nan 8.360 nan 0.000 0.504 256 A N 2.204 125.011 122.820 -0.022 0.000 1.858 256 A HA 0.027 4.347 4.320 0.000 0.000 0.216 256 A C 2.551 180.145 177.584 0.016 0.000 1.190 256 A CA 2.151 54.188 52.037 -0.000 0.000 0.617 256 A CB -0.810 18.189 19.000 -0.001 0.000 0.827 256 A HN 0.386 nan 8.150 nan 0.000 0.443 257 A N -0.049 122.776 122.820 0.008 0.000 1.858 257 A HA 0.125 4.445 4.320 0.000 0.000 0.216 257 A C 2.563 180.180 177.584 0.055 0.000 1.190 257 A CA 2.433 54.486 52.037 0.028 0.000 0.617 257 A CB -1.291 17.720 19.000 0.019 0.000 0.827 257 A HN 1.211 nan 8.150 nan 0.000 0.443 258 A N -0.327 122.510 122.820 0.028 0.000 1.958 258 A HA -0.273 4.048 4.320 0.000 0.000 0.221 258 A C 2.156 179.802 177.584 0.104 0.000 1.178 258 A CA 2.334 54.412 52.037 0.068 0.000 0.642 258 A CB -0.537 18.434 19.000 -0.049 0.000 0.816 258 A HN 0.591 nan 8.150 nan 0.000 0.453 259 K N -1.026 119.417 120.400 0.071 0.000 2.057 259 K HA -0.109 4.211 4.320 0.000 0.000 0.206 259 K C 1.903 178.586 176.600 0.139 0.000 1.050 259 K CA 1.451 57.797 56.287 0.098 0.000 0.935 259 K CB -0.247 32.287 32.500 0.057 0.000 0.715 259 K HN 0.363 nan 8.250 nan 0.000 0.439 260 L N 1.122 122.419 121.223 0.123 0.000 2.093 260 L HA -0.079 4.261 4.340 0.000 0.000 0.208 260 L C 2.209 179.213 176.870 0.223 0.000 1.085 260 L CA 1.404 56.348 54.840 0.173 0.000 0.755 260 L CB -0.243 41.893 42.059 0.127 0.000 0.904 260 L HN 0.254 nan 8.230 nan 0.000 0.435 261 M N -1.475 118.216 119.600 0.152 0.000 2.065 261 M HA -0.281 4.199 4.480 0.000 0.000 0.259 261 M C 2.381 178.744 176.300 0.105 0.000 1.071 261 M CA 2.157 57.534 55.300 0.127 0.000 1.109 261 M CB -0.501 32.180 32.600 0.135 0.000 1.313 261 M HN 0.468 nan 8.290 nan 0.000 0.408 262 H N -0.032 119.060 119.070 0.037 0.000 2.357 262 H HA -0.221 4.336 4.556 0.001 0.000 0.296 262 H C 1.776 177.092 175.328 -0.020 0.000 1.108 262 H CA 2.488 58.529 56.048 -0.012 0.000 1.273 262 H CB -0.147 29.613 29.762 -0.004 0.000 1.367 262 H HN 0.446 nan 8.280 nan 0.000 0.498 263 E N -1.381 118.748 120.200 -0.119 0.000 2.153 263 E HA -0.183 4.168 4.350 0.000 0.000 0.194 263 E C 1.516 177.965 176.600 -0.252 0.000 0.988 263 E CA 1.253 57.530 56.400 -0.204 0.000 0.811 263 E CB 0.006 29.665 29.700 -0.070 0.000 0.746 263 E HN 0.694 nan 8.360 nan 0.000 0.466 264 H N -1.935 117.063 119.070 -0.120 0.000 2.544 264 H HA 0.195 4.752 4.556 0.000 0.000 0.269 264 H C 1.021 176.279 175.328 -0.116 0.000 0.970 264 H CA 0.799 56.795 56.048 -0.087 0.000 1.219 264 H CB 1.080 30.820 29.762 -0.036 0.000 1.421 264 H HN 0.281 nan 8.280 nan 0.000 0.555 265 G N -0.089 108.652 108.800 -0.099 0.000 2.132 265 G HA2 -0.217 3.743 3.960 0.000 0.000 0.228 265 G HA3 -0.217 3.743 3.960 0.000 0.000 0.228 265 G C 0.239 174.999 174.900 -0.233 0.000 1.000 265 G CA 0.120 45.100 45.100 -0.201 0.000 0.693 265 G HN 0.647 nan 8.290 nan 0.000 0.515 266 A N -0.380 122.371 122.820 -0.114 0.000 2.331 266 A HA 0.817 5.138 4.320 0.000 0.000 0.283 266 A C 0.246 177.745 177.584 -0.142 0.000 1.142 266 A CA -0.314 51.706 52.037 -0.027 0.000 0.812 266 A CB 0.482 19.509 19.000 0.046 0.000 1.074 266 A HN 0.542 nan 8.150 nan 0.000 0.497 267 F N 0.851 120.765 119.950 -0.059 0.000 2.362 267 F HA 0.564 5.091 4.527 0.000 0.000 0.311 267 F C 0.379 176.102 175.800 -0.128 0.000 1.161 267 F CA -0.459 57.487 58.000 -0.089 0.000 1.085 267 F CB 1.247 40.182 39.000 -0.108 0.000 1.311 267 F HN 0.295 nan 8.300 nan 0.000 0.524 268 V N 0.843 120.755 119.914 -0.003 0.000 2.760 268 V HA 0.400 4.520 4.120 0.000 0.000 0.309 268 V C -0.924 175.077 176.094 -0.156 0.000 1.077 268 V CA -0.878 61.306 62.300 -0.195 0.000 0.910 268 V CB 1.767 33.210 31.823 -0.633 0.000 1.008 268 V HN 0.450 nan 8.190 nan 0.000 0.424 269 V N 5.397 125.217 119.914 -0.156 0.000 2.250 269 V HA 0.338 4.458 4.120 0.000 0.000 0.268 269 V C -2.395 173.555 176.094 -0.241 0.000 1.043 269 V CA -1.696 60.507 62.300 -0.163 0.000 0.814 269 V CB 1.131 32.892 31.823 -0.103 0.000 1.072 269 V HN 0.718 nan 8.190 nan 0.000 0.451 270 P HA 0.215 nan 4.420 nan 0.000 0.270 270 P C 0.390 177.577 177.300 -0.189 0.000 1.223 270 P CA 0.166 63.182 63.100 -0.139 0.000 0.785 270 P CB 0.471 32.131 31.700 -0.067 0.000 0.923 271 T N -2.067 112.444 114.554 -0.072 0.000 3.741 271 T HA 0.284 4.634 4.350 0.000 0.000 0.242 271 T C 0.928 175.642 174.700 0.022 0.000 1.042 271 T CA -0.398 61.618 62.100 -0.140 0.000 1.278 271 T CB -1.124 67.576 68.868 -0.279 0.000 0.994 271 T HN 0.074 nan 8.240 nan 0.000 0.594 272 L N 0.093 121.362 121.223 0.077 0.000 2.191 272 L HA -0.019 4.321 4.340 0.000 0.000 0.212 272 L C 2.705 179.667 176.870 0.154 0.000 1.103 272 L CA 0.739 55.722 54.840 0.238 0.000 0.769 272 L CB -0.612 41.512 42.059 0.108 0.000 0.908 272 L HN 0.410 nan 8.230 nan 0.000 0.438 273 V N -0.492 119.412 119.914 -0.016 0.000 2.343 273 V HA -0.320 3.800 4.120 0.000 0.000 0.247 273 V C 2.580 178.641 176.094 -0.054 0.000 1.051 273 V CA 2.622 64.906 62.300 -0.027 0.000 1.036 273 V CB -0.100 31.704 31.823 -0.031 0.000 0.654 273 V HN 0.516 nan 8.190 nan 0.000 0.451 274 T N -1.071 113.382 114.554 -0.169 0.000 2.849 274 T HA -0.199 4.151 4.350 0.000 0.000 0.270 274 T C 1.528 176.088 174.700 -0.234 0.000 1.066 274 T CA 2.211 64.169 62.100 -0.237 0.000 1.130 274 T CB -0.328 68.332 68.868 -0.347 0.000 0.864 274 T HN 0.745 nan 8.240 nan 0.000 0.481 275 Y N 1.040 121.357 120.300 0.028 0.000 2.337 275 Y HA 0.098 4.648 4.550 0.000 0.000 0.293 275 Y C 2.421 178.303 175.900 -0.030 0.000 1.123 275 Y CA 0.523 58.629 58.100 0.010 0.000 1.201 275 Y CB -0.373 38.093 38.460 0.010 0.000 1.011 275 Y HN 0.207 nan 8.280 nan 0.000 0.545 276 D N 0.049 120.497 120.400 0.080 0.000 2.144 276 D HA -0.125 4.515 4.640 0.000 0.000 0.200 276 D C 2.253 178.486 176.300 -0.111 0.000 0.978 276 D CA 1.366 55.349 54.000 -0.030 0.000 0.833 276 D CB -0.429 40.334 40.800 -0.061 0.000 0.961 276 D HN 0.315 nan 8.370 nan 0.000 0.470 277 A N 0.455 123.221 122.820 -0.090 0.000 1.873 277 A HA -0.068 4.252 4.320 0.000 0.000 0.215 277 A C 2.246 179.848 177.584 0.031 0.000 1.186 277 A CA 0.803 52.815 52.037 -0.042 0.000 0.616 277 A CB -0.717 18.343 19.000 0.100 0.000 0.823 277 A HN 0.212 nan 8.150 nan 0.000 0.442 278 L N -0.809 120.436 121.223 0.037 0.000 2.376 278 L HA -0.062 4.278 4.340 0.000 0.000 0.219 278 L C 2.883 179.754 176.870 0.002 0.000 1.133 278 L CA 0.490 55.362 54.840 0.054 0.000 0.816 278 L CB -0.380 41.722 42.059 0.072 0.000 0.933 278 L HN 0.460 nan 8.230 nan 0.000 0.449 279 A N 0.352 123.150 122.820 -0.037 0.000 1.855 279 A HA -0.199 4.122 4.320 0.000 0.000 0.215 279 A C 2.293 179.775 177.584 -0.170 0.000 1.191 279 A CA 1.573 53.563 52.037 -0.078 0.000 0.613 279 A CB -0.240 18.716 19.000 -0.072 0.000 0.829 279 A HN 0.155 nan 8.150 nan 0.000 0.442 280 K N -0.485 119.720 120.400 -0.324 0.000 2.001 280 K HA -0.046 4.274 4.320 0.000 0.000 0.208 280 K C 0.764 177.012 176.600 -0.587 0.000 1.048 280 K CA 1.541 57.474 56.287 -0.590 0.000 0.932 280 K CB -0.095 31.768 32.500 -1.062 0.000 0.715 280 K HN 0.686 nan 8.250 nan 0.000 0.437 281 H N -1.518 117.491 119.070 -0.102 0.000 2.481 281 H HA 0.316 4.873 4.556 0.000 0.000 0.273 281 H C 1.022 176.274 175.328 -0.126 0.000 1.145 281 H CA 0.148 56.053 56.048 -0.239 0.000 0.964 281 H CB 0.377 29.886 29.762 -0.421 0.000 1.722 281 H HN 0.259 nan 8.280 nan 0.000 0.573 282 G N 1.078 109.879 108.800 0.000 0.000 2.605 282 G HA2 -0.128 3.832 3.960 0.000 0.000 0.215 282 G HA3 -0.128 3.832 3.960 0.000 0.000 0.215 282 G C 1.675 176.611 174.900 0.061 0.000 1.279 282 G CA 0.864 45.997 45.100 0.055 0.000 0.831 282 G HN 0.429 nan 8.290 nan 0.000 0.560 283 A N 0.163 122.997 122.820 0.024 0.000 2.121 283 A HA 0.056 4.376 4.320 0.000 0.000 0.218 283 A C 2.091 179.689 177.584 0.023 0.000 1.154 283 A CA 1.882 53.936 52.037 0.028 0.000 0.679 283 A CB -0.354 18.653 19.000 0.012 0.000 0.795 283 A HN 0.552 nan 8.150 nan 0.000 0.458 284 E N -1.054 119.131 120.200 -0.024 0.000 2.106 284 E HA -0.134 4.216 4.350 0.000 0.000 0.192 284 E C 0.251 176.843 176.600 -0.013 0.000 0.984 284 E CA 0.850 57.199 56.400 -0.085 0.000 0.806 284 E CB -0.107 29.460 29.700 -0.222 0.000 0.750 284 E HN 0.523 nan 8.360 nan 0.000 0.458 285 F N -0.013 119.986 119.950 0.081 0.000 2.660 285 F HA 0.331 4.858 4.527 0.000 0.000 0.297 285 F C 1.287 177.109 175.800 0.038 0.000 1.132 285 F CA 0.402 58.438 58.000 0.060 0.000 1.372 285 F CB 0.633 39.679 39.000 0.077 0.000 1.003 285 F HN 0.187 nan 8.300 nan 0.000 0.524 286 G N 0.598 109.513 108.800 0.192 0.000 2.132 286 G HA2 -0.320 3.640 3.960 0.000 0.000 0.234 286 G HA3 -0.320 3.640 3.960 0.000 0.000 0.234 286 G C 0.406 175.353 174.900 0.079 0.000 0.989 286 G CA -0.014 45.153 45.100 0.111 0.000 0.676 286 G HN 0.335 nan 8.290 nan 0.000 0.522 287 M N 2.010 121.666 119.600 0.092 0.000 2.120 287 M HA 0.405 4.885 4.480 0.000 0.000 0.354 287 M C -1.744 174.589 176.300 0.055 0.000 1.287 287 M CA -1.908 53.431 55.300 0.066 0.000 1.103 287 M CB 0.730 33.379 32.600 0.081 0.000 1.623 287 M HN -0.043 nan 8.290 nan 0.000 0.471 288 P HA -0.037 nan 4.420 nan 0.000 0.263 288 P C -2.421 174.903 177.300 0.040 0.000 1.162 288 P CA -0.585 62.539 63.100 0.041 0.000 0.758 288 P CB -0.358 31.369 31.700 0.046 0.000 0.773 289 P HA -0.185 nan 4.420 nan 0.000 0.218 289 P C 1.246 178.560 177.300 0.023 0.000 1.148 289 P CA 1.520 64.634 63.100 0.024 0.000 0.822 289 P CB -0.095 31.616 31.700 0.018 0.000 0.784 290 E N -1.179 119.037 120.200 0.027 0.000 2.489 290 E HA 0.055 4.406 4.350 0.000 0.000 0.193 290 E C 1.284 177.905 176.600 0.034 0.000 1.057 290 E CA 0.591 57.006 56.400 0.025 0.000 0.866 290 E CB -0.500 29.214 29.700 0.024 0.000 0.916 290 E HN 0.088 nan 8.360 nan 0.000 0.500 291 S N 0.390 116.119 115.700 0.047 0.000 2.439 291 S HA 0.003 4.473 4.470 0.000 0.000 0.224 291 S C 1.891 176.524 174.600 0.054 0.000 1.029 291 S CA 0.712 58.950 58.200 0.064 0.000 0.946 291 S CB 0.211 63.462 63.200 0.086 0.000 0.797 291 S HN 0.260 nan 8.310 nan 0.000 0.504 292 V N 1.652 121.592 119.914 0.042 0.000 2.970 292 V HA 0.061 4.182 4.120 0.000 0.000 0.260 292 V C 2.352 178.454 176.094 0.014 0.000 1.100 292 V CA 1.128 63.447 62.300 0.032 0.000 1.122 292 V CB -1.310 30.527 31.823 0.024 0.000 0.721 292 V HN 0.446 nan 8.190 nan 0.000 0.483 293 A N 0.271 123.096 122.820 0.010 0.000 1.969 293 A HA -0.124 4.197 4.320 0.000 0.000 0.218 293 A C 2.304 179.879 177.584 -0.016 0.000 1.169 293 A CA 1.517 53.552 52.037 -0.004 0.000 0.635 293 A CB -0.336 18.663 19.000 -0.003 0.000 0.810 293 A HN 0.497 nan 8.150 nan 0.000 0.445 294 K N -0.773 119.621 120.400 -0.010 0.000 2.418 294 K HA 0.117 4.437 4.320 0.000 0.000 0.195 294 K C 1.486 178.053 176.600 -0.054 0.000 1.035 294 K CA 0.511 56.776 56.287 -0.037 0.000 1.003 294 K CB 0.097 32.583 32.500 -0.024 0.000 0.793 294 K HN 0.268 nan 8.250 nan 0.000 0.494 295 V N 0.606 120.515 119.914 -0.008 0.000 2.951 295 V HA -0.073 4.048 4.120 0.000 0.000 0.255 295 V C 1.953 178.031 176.094 -0.026 0.000 1.088 295 V CA 1.365 63.679 62.300 0.023 0.000 1.109 295 V CB 0.007 31.885 31.823 0.091 0.000 0.724 295 V HN 0.300 nan 8.190 nan 0.000 0.471 296 A N 0.498 123.293 122.820 -0.042 0.000 1.917 296 A HA -0.238 4.083 4.320 0.000 0.000 0.219 296 A C 2.540 180.069 177.584 -0.091 0.000 1.182 296 A CA 2.666 54.669 52.037 -0.056 0.000 0.633 296 A CB -0.787 18.184 19.000 -0.048 0.000 0.819 296 A HN 0.784 nan 8.150 nan 0.000 0.448 297 S N -0.334 115.293 115.700 -0.121 0.000 2.395 297 S HA -0.069 4.401 4.470 0.000 0.000 0.225 297 S C 1.713 176.188 174.600 -0.209 0.000 1.027 297 S CA 1.233 59.344 58.200 -0.148 0.000 0.965 297 S CB -0.998 62.115 63.200 -0.146 0.000 0.812 297 S HN 0.737 nan 8.310 nan 0.000 0.482 298 V N 1.713 121.443 119.914 -0.306 0.000 2.719 298 V HA -0.089 4.032 4.120 0.000 0.000 0.252 298 V C 2.641 178.467 176.094 -0.447 0.000 1.065 298 V CA 1.198 63.228 62.300 -0.451 0.000 1.086 298 V CB -1.634 29.750 31.823 -0.732 0.000 0.700 298 V HN 0.690 nan 8.190 nan 0.000 0.467 299 Q N 0.200 119.789 119.800 -0.353 0.000 2.245 299 Q HA -0.118 4.222 4.340 0.000 0.000 0.201 299 Q C 2.057 177.975 176.000 -0.136 0.000 0.955 299 Q CA 0.991 56.655 55.803 -0.233 0.000 0.870 299 Q CB -0.444 28.245 28.738 -0.081 0.000 0.945 299 Q HN 0.587 nan 8.270 nan 0.000 0.461 300 Q N 1.913 121.636 119.800 -0.128 0.000 1.895 300 Q HA -0.171 4.169 4.340 0.000 0.000 0.217 300 Q C 1.782 177.731 176.000 -0.085 0.000 1.003 300 Q CA 1.744 57.492 55.803 -0.092 0.000 0.871 300 Q CB -0.505 28.178 28.738 -0.090 0.000 0.941 300 Q HN 0.283 nan 8.270 nan 0.000 0.421 301 K N 0.612 120.953 120.400 -0.099 0.000 2.574 301 K HA -0.022 4.299 4.320 0.000 0.000 0.193 301 K C 1.839 178.397 176.600 -0.070 0.000 1.035 301 K CA 0.663 56.901 56.287 -0.082 0.000 0.982 301 K CB -0.669 31.779 32.500 -0.085 0.000 0.795 301 K HN 0.426 nan 8.250 nan 0.000 0.491 302 G N 0.614 109.361 108.800 -0.088 0.000 2.545 302 G HA2 -0.330 3.630 3.960 0.000 0.000 0.217 302 G HA3 -0.330 3.630 3.960 0.000 0.000 0.217 302 G C 1.545 176.445 174.900 -0.001 0.000 1.218 302 G CA 0.854 45.920 45.100 -0.056 0.000 0.787 302 G HN 0.287 nan 8.290 nan 0.000 0.571 303 R N 0.179 120.675 120.500 -0.007 0.000 2.081 303 R HA -0.034 4.306 4.340 0.000 0.000 0.235 303 R C 2.522 178.826 176.300 0.006 0.000 1.131 303 R CA 1.536 57.642 56.100 0.009 0.000 0.960 303 R CB -0.291 30.010 30.300 0.003 0.000 0.856 303 R HN 0.543 nan 8.270 nan 0.000 0.436 304 E N -0.080 120.111 120.200 -0.016 0.000 2.110 304 E HA -0.189 4.161 4.350 0.000 0.000 0.193 304 E C 1.744 178.319 176.600 -0.043 0.000 0.988 304 E CA 1.596 57.978 56.400 -0.030 0.000 0.804 304 E CB 0.047 29.721 29.700 -0.045 0.000 0.745 304 E HN 0.438 nan 8.360 nan 0.000 0.458 305 S N 0.376 116.052 115.700 -0.040 0.000 2.382 305 S HA -0.175 4.295 4.470 0.000 0.000 0.228 305 S C 2.000 176.591 174.600 -0.014 0.000 1.027 305 S CA 0.737 58.881 58.200 -0.094 0.000 0.991 305 S CB -0.406 62.785 63.200 -0.014 0.000 0.823 305 S HN 0.155 nan 8.310 nan 0.000 0.469 306 L N 2.022 123.316 121.223 0.119 0.000 2.043 306 L HA -0.103 4.238 4.340 0.000 0.000 0.212 306 L C 2.725 179.663 176.870 0.114 0.000 1.075 306 L CA 1.869 56.816 54.840 0.177 0.000 0.752 306 L CB -1.052 41.070 42.059 0.105 0.000 0.891 306 L HN 0.414 nan 8.230 nan 0.000 0.432 307 E N -0.835 119.386 120.200 0.035 0.000 2.072 307 E HA -0.181 4.169 4.350 0.000 0.000 0.191 307 E C 2.281 178.869 176.600 -0.021 0.000 0.985 307 E CA 1.172 57.577 56.400 0.008 0.000 0.801 307 E CB -0.121 29.572 29.700 -0.011 0.000 0.750 307 E HN 0.469 nan 8.360 nan 0.000 0.452 308 I N 0.161 120.676 120.570 -0.092 0.000 2.286 308 I HA -0.274 3.897 4.170 0.000 0.000 0.248 308 I C 1.879 177.914 176.117 -0.137 0.000 1.115 308 I CA 1.047 62.250 61.300 -0.162 0.000 1.392 308 I CB -0.313 37.521 38.000 -0.276 0.000 1.065 308 I HN 0.130 nan 8.210 nan 0.000 0.418 309 Y N 1.089 121.382 120.300 -0.012 0.000 2.200 309 Y HA -0.162 4.388 4.550 0.000 0.000 0.290 309 Y C 2.720 178.609 175.900 -0.019 0.000 1.137 309 Y CA 0.979 59.073 58.100 -0.009 0.000 1.163 309 Y CB -1.035 37.425 38.460 -0.000 0.000 0.988 309 Y HN 0.093 nan 8.280 nan 0.000 0.518 310 A N 0.670 123.575 122.820 0.141 0.000 1.873 310 A HA -0.261 4.059 4.320 0.000 0.000 0.218 310 A C 2.162 179.752 177.584 0.010 0.000 1.193 310 A CA 2.177 54.252 52.037 0.063 0.000 0.629 310 A CB -0.896 18.133 19.000 0.048 0.000 0.826 310 A HN 0.453 nan 8.150 nan 0.000 0.447 311 N N 0.346 119.040 118.700 -0.009 0.000 2.104 311 N HA -0.122 4.619 4.740 0.000 0.000 0.190 311 N C 1.751 177.217 175.510 -0.072 0.000 1.024 311 N CA 1.760 54.785 53.050 -0.041 0.000 0.853 311 N CB -0.626 37.834 38.487 -0.045 0.000 1.008 311 N HN 0.498 nan 8.380 nan 0.000 0.424 312 A N -0.186 122.597 122.820 -0.062 0.000 2.066 312 A HA 0.313 4.633 4.320 0.000 0.000 0.218 312 A C 1.274 178.728 177.584 -0.218 0.000 1.157 312 A CA 1.052 53.031 52.037 -0.097 0.000 0.670 312 A CB -0.478 18.515 19.000 -0.013 0.000 0.804 312 A HN 0.380 nan 8.150 nan 0.000 0.453 313 G N -1.006 107.722 108.800 -0.120 0.000 2.370 313 G HA2 -0.076 3.885 3.960 0.000 0.000 0.268 313 G HA3 -0.076 3.885 3.960 0.000 0.000 0.268 313 G C -0.254 174.665 174.900 0.030 0.000 1.122 313 G CA -0.020 45.003 45.100 -0.129 0.000 0.963 313 G HN 0.907 nan 8.290 nan 0.000 0.500 314 V N 0.170 120.132 119.914 0.081 0.000 2.370 314 V HA 0.424 4.544 4.120 0.000 0.000 0.283 314 V C 0.805 176.898 176.094 -0.003 0.000 1.023 314 V CA -1.132 61.214 62.300 0.076 0.000 0.857 314 V CB 1.558 33.480 31.823 0.165 0.000 0.985 314 V HN 0.409 nan 8.190 nan 0.000 0.443 315 K N 4.742 125.092 120.400 -0.083 0.000 2.472 315 K HA 0.227 4.547 4.320 0.000 0.000 0.280 315 K C -0.259 176.348 176.600 0.012 0.000 1.028 315 K CA 0.803 57.068 56.287 -0.037 0.000 1.045 315 K CB 0.187 32.635 32.500 -0.086 0.000 0.902 315 K HN 0.595 nan 8.250 nan 0.000 0.478 316 M N 2.215 121.834 119.600 0.032 0.000 2.227 316 M HA 0.336 4.816 4.480 0.000 0.000 0.335 316 M C 0.359 176.691 176.300 0.054 0.000 1.053 316 M CA -0.570 54.727 55.300 -0.005 0.000 0.973 316 M CB 2.061 34.648 32.600 -0.021 0.000 1.623 316 M HN 0.729 nan 8.290 nan 0.000 0.434 317 G N 1.739 110.561 108.800 0.036 0.000 2.471 317 G HA2 0.629 4.589 3.960 0.000 0.000 0.332 317 G HA3 0.629 4.589 3.960 0.000 0.000 0.332 317 G C -1.760 173.179 174.900 0.065 0.000 1.176 317 G CA -0.499 44.642 45.100 0.067 0.000 0.949 317 G HN 0.602 nan 8.290 nan 0.000 0.488 318 F N 0.747 120.671 119.950 -0.045 0.000 2.410 318 F HA 0.613 5.140 4.527 0.000 0.000 0.348 318 F C 0.547 176.302 175.800 -0.076 0.000 1.106 318 F CA 0.060 58.009 58.000 -0.086 0.000 1.163 318 F CB 1.385 40.322 39.000 -0.107 0.000 1.129 318 F HN 0.566 nan 8.300 nan 0.000 0.516 319 G N 2.801 111.285 108.800 -0.526 0.000 2.682 319 G HA2 0.422 4.382 3.960 0.000 0.000 0.300 319 G HA3 0.422 4.382 3.960 0.000 0.000 0.300 319 G C -0.658 173.950 174.900 -0.487 0.000 1.391 319 G CA -0.215 44.686 45.100 -0.332 0.000 0.990 319 G HN 0.733 nan 8.290 nan 0.000 0.501 320 S N 0.796 116.344 115.700 -0.253 0.000 2.527 320 S HA 0.173 4.644 4.470 0.000 0.000 0.225 320 S C 0.881 175.404 174.600 -0.128 0.000 1.046 320 S CA 0.971 59.050 58.200 -0.202 0.000 0.929 320 S CB -0.081 63.051 63.200 -0.113 0.000 0.851 320 S HN 0.864 nan 8.310 nan 0.000 0.565 321 D N 0.659 121.054 120.400 -0.008 0.000 2.800 321 D HA -0.122 4.518 4.640 0.000 0.000 0.232 321 D C -0.790 175.528 176.300 0.031 0.000 1.137 321 D CA 0.257 54.346 54.000 0.149 0.000 0.718 321 D CB -1.997 38.867 40.800 0.106 0.000 1.084 321 D HN 0.473 nan 8.370 nan 0.000 0.432 322 L N -0.166 120.983 121.223 -0.123 0.000 2.418 322 L HA 0.506 4.847 4.340 0.000 0.000 0.265 322 L C 0.671 177.264 176.870 -0.463 0.000 1.143 322 L CA -0.552 54.128 54.840 -0.266 0.000 0.809 322 L CB 0.915 42.800 42.059 -0.290 0.000 1.124 322 L HN 0.038 nan 8.230 nan 0.000 0.456 323 L N 1.787 122.853 121.223 -0.261 0.000 2.362 323 L HA 0.712 5.052 4.340 0.000 0.000 0.275 323 L C 0.639 177.488 176.870 -0.035 0.000 0.998 323 L CA -0.530 54.236 54.840 -0.123 0.000 0.820 323 L CB 1.498 43.544 42.059 -0.023 0.000 1.270 323 L HN 0.856 nan 8.230 nan 0.000 0.415 324 G N 2.256 111.120 108.800 0.107 0.000 2.552 324 G HA2 -0.270 3.691 3.960 0.000 0.000 0.265 324 G HA3 -0.270 3.691 3.960 0.000 0.000 0.265 324 G C 0.665 175.577 174.900 0.019 0.000 1.234 324 G CA 0.344 45.465 45.100 0.035 0.000 0.944 324 G HN 0.847 nan 8.290 nan 0.000 0.568 325 E N 0.392 120.441 120.200 -0.253 0.000 2.409 325 E HA -0.017 4.333 4.350 0.000 0.000 0.198 325 E C 2.432 178.903 176.600 -0.215 0.000 1.024 325 E CA 1.301 57.509 56.400 -0.320 0.000 0.861 325 E CB -0.200 29.128 29.700 -0.620 0.000 0.788 325 E HN 0.667 nan 8.360 nan 0.000 0.521 326 M N 0.519 120.080 119.600 -0.065 0.000 2.700 326 M HA -0.019 4.462 4.480 0.000 0.000 0.249 326 M C 1.180 177.524 176.300 0.074 0.000 1.082 326 M CA 0.646 56.048 55.300 0.170 0.000 1.077 326 M CB -0.438 32.372 32.600 0.351 0.000 1.477 326 M HN 0.138 nan 8.290 nan 0.000 0.529 327 H N -0.170 118.878 119.070 -0.037 0.000 2.521 327 H HA -0.008 4.548 4.556 0.000 0.000 0.286 327 H C 2.106 177.403 175.328 -0.051 0.000 1.034 327 H CA 1.261 57.296 56.048 -0.023 0.000 1.278 327 H CB 0.256 29.991 29.762 -0.045 0.000 1.386 327 H HN 0.450 nan 8.280 nan 0.000 0.567 328 A N 0.325 123.097 122.820 -0.080 0.000 1.902 328 A HA -0.172 4.148 4.320 0.000 0.000 0.217 328 A C 1.604 179.117 177.584 -0.119 0.000 1.181 328 A CA 1.157 53.076 52.037 -0.197 0.000 0.623 328 A CB -0.946 17.786 19.000 -0.447 0.000 0.818 328 A HN 0.442 nan 8.150 nan 0.000 0.443 329 F N 0.515 120.538 119.950 0.122 0.000 2.788 329 F HA -0.078 4.449 4.527 0.000 0.000 0.300 329 F C 2.204 178.092 175.800 0.147 0.000 1.229 329 F CA 0.770 58.849 58.000 0.130 0.000 1.446 329 F CB -0.329 38.741 39.000 0.117 0.000 1.118 329 F HN 0.420 nan 8.300 nan 0.000 0.579 330 Q N 0.472 120.439 119.800 0.279 0.000 2.096 330 Q HA -0.200 4.141 4.340 0.000 0.000 0.204 330 Q C 1.968 178.214 176.000 0.410 0.000 0.982 330 Q CA 2.011 57.968 55.803 0.258 0.000 0.850 330 Q CB -0.046 28.798 28.738 0.176 0.000 0.901 330 Q HN 0.343 nan 8.270 nan 0.000 0.422 331 S N -0.382 115.610 115.700 0.487 0.000 2.522 331 S HA 0.017 4.487 4.470 0.000 0.000 0.227 331 S C 1.609 176.510 174.600 0.503 0.000 0.986 331 S CA 0.510 59.067 58.200 0.595 0.000 0.929 331 S CB 0.112 63.614 63.200 0.503 0.000 0.769 331 S HN 0.615 nan 8.310 nan 0.000 0.529 332 G N 1.716 110.736 108.800 0.368 0.000 2.470 332 G HA2 -0.219 3.741 3.960 0.000 0.000 0.220 332 G HA3 -0.219 3.741 3.960 0.000 0.000 0.220 332 G C 1.196 176.225 174.900 0.214 0.000 1.121 332 G CA 0.863 46.128 45.100 0.276 0.000 0.766 332 G HN 0.557 nan 8.290 nan 0.000 0.553 333 E N -0.073 120.226 120.200 0.164 0.000 2.204 333 E HA -0.099 4.251 4.350 0.000 0.000 0.195 333 E C 1.878 178.552 176.600 0.124 0.000 0.990 333 E CA 0.603 56.997 56.400 -0.010 0.000 0.821 333 E CB -0.343 29.098 29.700 -0.432 0.000 0.750 333 E HN 0.401 nan 8.360 nan 0.000 0.477 334 F N 0.696 120.878 119.950 0.388 0.000 2.091 334 F HA -0.150 4.378 4.527 0.000 0.000 0.299 334 F C 2.505 178.383 175.800 0.130 0.000 1.103 334 F CA 1.700 59.855 58.000 0.258 0.000 1.228 334 F CB -0.428 38.625 39.000 0.089 0.000 0.984 334 F HN -0.002 nan 8.300 nan 0.000 0.477 335 R N 0.043 120.731 120.500 0.312 0.000 2.066 335 R HA -0.104 4.236 4.340 0.000 0.000 0.232 335 R C 2.277 178.655 176.300 0.130 0.000 1.131 335 R CA 1.524 57.734 56.100 0.183 0.000 0.955 335 R CB -0.532 29.858 30.300 0.150 0.000 0.851 335 R HN 0.282 nan 8.270 nan 0.000 0.432 336 I N 0.307 120.944 120.570 0.113 0.000 2.264 336 I HA -0.306 3.864 4.170 0.000 0.000 0.248 336 I C 2.295 178.453 176.117 0.068 0.000 1.111 336 I CA 1.433 62.775 61.300 0.070 0.000 1.382 336 I CB -0.262 37.765 38.000 0.044 0.000 1.060 336 I HN 0.161 nan 8.210 nan 0.000 0.418 337 R N 0.672 121.224 120.500 0.087 0.000 2.093 337 R HA 0.007 4.347 4.340 0.000 0.000 0.224 337 R C 2.520 178.881 176.300 0.101 0.000 1.101 337 R CA 1.146 57.299 56.100 0.088 0.000 0.979 337 R CB -0.354 30.006 30.300 0.101 0.000 0.877 337 R HN 0.325 nan 8.270 nan 0.000 0.441 338 A N 1.615 124.510 122.820 0.124 0.000 1.940 338 A HA -0.203 4.117 4.320 0.000 0.000 0.219 338 A C 1.739 179.365 177.584 0.069 0.000 1.176 338 A CA 1.435 53.532 52.037 0.100 0.000 0.631 338 A CB -0.322 18.740 19.000 0.105 0.000 0.814 338 A HN 0.319 nan 8.150 nan 0.000 0.446 339 E N -0.789 119.450 120.200 0.064 0.000 2.409 339 E HA -0.017 4.333 4.350 0.000 0.000 0.198 339 E C 1.440 178.064 176.600 0.039 0.000 1.024 339 E CA 0.826 57.254 56.400 0.047 0.000 0.861 339 E CB 0.032 29.758 29.700 0.043 0.000 0.788 339 E HN 0.500 nan 8.360 nan 0.000 0.521 340 V N 0.026 119.967 119.914 0.045 0.000 2.854 340 V HA 0.093 4.213 4.120 0.000 0.000 0.236 340 V C 0.641 176.758 176.094 0.039 0.000 1.157 340 V CA 0.397 62.720 62.300 0.038 0.000 1.187 340 V CB 0.187 32.034 31.823 0.040 0.000 0.949 340 V HN 0.043 nan 8.190 nan 0.000 0.488 341 L N 0.028 121.280 121.223 0.049 0.000 2.334 341 L HA 0.790 5.130 4.340 0.000 0.000 0.270 341 L C 0.807 177.708 176.870 0.051 0.000 1.018 341 L CA -0.586 54.283 54.840 0.048 0.000 0.811 341 L CB 0.519 42.612 42.059 0.056 0.000 1.271 341 L HN 0.203 nan 8.230 nan 0.000 0.443 342 G N 0.380 109.205 108.800 0.043 0.000 2.562 342 G HA2 -0.065 3.895 3.960 0.000 0.000 0.233 342 G HA3 -0.065 3.895 3.960 0.000 0.000 0.233 342 G C 0.708 175.640 174.900 0.052 0.000 1.266 342 G CA -0.221 44.904 45.100 0.040 0.000 0.852 342 G HN 0.918 nan 8.290 nan 0.000 0.581 343 N N 1.346 120.073 118.700 0.046 0.000 2.571 343 N HA -0.093 4.647 4.740 0.000 0.000 0.189 343 N C 1.717 177.251 175.510 0.039 0.000 1.154 343 N CA 0.234 53.315 53.050 0.052 0.000 0.907 343 N CB -0.021 38.487 38.487 0.036 0.000 0.977 343 N HN 0.445 nan 8.380 nan 0.000 0.449 344 L N -0.120 121.123 121.223 0.034 0.000 2.072 344 L HA -0.052 4.289 4.340 0.000 0.000 0.205 344 L C 2.061 178.963 176.870 0.052 0.000 1.079 344 L CA 1.585 56.444 54.840 0.031 0.000 0.752 344 L CB -0.135 41.938 42.059 0.024 0.000 0.906 344 L HN 0.060 nan 8.230 nan 0.000 0.436 345 E N 0.291 120.528 120.200 0.061 0.000 2.077 345 E HA -0.180 4.171 4.350 0.000 0.000 0.193 345 E C 2.079 178.745 176.600 0.110 0.000 0.989 345 E CA 1.553 57.998 56.400 0.075 0.000 0.800 345 E CB -0.195 29.546 29.700 0.067 0.000 0.746 345 E HN 0.527 nan 8.360 nan 0.000 0.452 346 A N 0.077 122.977 122.820 0.134 0.000 1.940 346 A HA -0.159 4.161 4.320 0.000 0.000 0.219 346 A C 2.192 179.944 177.584 0.281 0.000 1.176 346 A CA 1.421 53.591 52.037 0.222 0.000 0.631 346 A CB -0.611 18.543 19.000 0.256 0.000 0.814 346 A HN 0.302 nan 8.150 nan 0.000 0.446 347 L N -1.588 119.736 121.223 0.169 0.000 2.240 347 L HA -0.031 4.309 4.340 0.000 0.000 0.211 347 L C 2.725 179.665 176.870 0.116 0.000 1.106 347 L CA 0.555 55.466 54.840 0.118 0.000 0.793 347 L CB -0.408 41.648 42.059 -0.005 0.000 0.927 347 L HN 0.288 nan 8.230 nan 0.000 0.446 348 R N 0.222 120.784 120.500 0.103 0.000 2.096 348 R HA -0.148 4.193 4.340 0.000 0.000 0.235 348 R C 2.650 179.016 176.300 0.111 0.000 1.127 348 R CA 1.715 57.870 56.100 0.092 0.000 0.968 348 R CB -0.439 29.908 30.300 0.078 0.000 0.861 348 R HN 0.495 nan 8.270 nan 0.000 0.440 349 S N 0.502 116.285 115.700 0.138 0.000 2.383 349 S HA -0.111 4.360 4.470 0.000 0.000 0.229 349 S C 1.923 176.623 174.600 0.167 0.000 1.030 349 S CA 1.225 59.519 58.200 0.156 0.000 1.002 349 S CB -0.039 63.277 63.200 0.193 0.000 0.829 349 S HN 0.341 nan 8.310 nan 0.000 0.467 350 A N 0.829 123.730 122.820 0.136 0.000 2.307 350 A HA 0.430 4.750 4.320 0.000 0.000 0.218 350 A C 1.696 179.356 177.584 0.127 0.000 1.228 350 A CA 0.739 52.813 52.037 0.061 0.000 0.857 350 A CB -0.421 18.430 19.000 -0.248 0.000 0.897 350 A HN 0.782 nan 8.150 nan 0.000 0.495 351 T N -5.065 109.561 114.554 0.119 0.000 3.359 351 T HA 0.012 4.362 4.350 0.000 0.000 0.160 351 T C 1.841 176.587 174.700 0.077 0.000 0.924 351 T CA 1.136 63.302 62.100 0.111 0.000 0.951 351 T CB -0.777 68.157 68.868 0.111 0.000 1.404 351 T HN 0.252 nan 8.240 nan 0.000 0.309 352 T N 1.293 115.889 114.554 0.070 0.000 2.812 352 T HA 0.020 4.371 4.350 0.000 0.000 0.264 352 T C 2.070 176.805 174.700 0.059 0.000 1.042 352 T CA 1.379 63.513 62.100 0.056 0.000 1.140 352 T CB -1.060 67.840 68.868 0.053 0.000 0.870 352 T HN 0.231 nan 8.240 nan 0.000 0.445 353 V N 2.465 122.426 119.914 0.078 0.000 2.307 353 V HA -0.016 4.105 4.120 0.000 0.000 0.245 353 V C 3.286 179.404 176.094 0.040 0.000 1.045 353 V CA 1.405 63.766 62.300 0.101 0.000 1.024 353 V CB -1.592 30.308 31.823 0.128 0.000 0.651 353 V HN 0.645 nan 8.190 nan 0.000 0.449 354 A N 0.622 123.464 122.820 0.037 0.000 1.869 354 A HA -0.262 4.058 4.320 0.000 0.000 0.218 354 A C 2.470 180.002 177.584 -0.087 0.000 1.203 354 A CA 2.794 54.825 52.037 -0.010 0.000 0.638 354 A CB -1.152 17.887 19.000 0.064 0.000 0.831 354 A HN 0.636 nan 8.150 nan 0.000 0.450 355 A N -0.800 121.995 122.820 -0.042 0.000 1.948 355 A HA -0.241 4.079 4.320 0.000 0.000 0.220 355 A C 2.047 179.556 177.584 -0.125 0.000 1.177 355 A CA 2.036 54.033 52.037 -0.067 0.000 0.636 355 A CB -0.581 18.415 19.000 -0.007 0.000 0.815 355 A HN 0.729 nan 8.150 nan 0.000 0.449 356 E N -0.407 119.726 120.200 -0.111 0.000 2.072 356 E HA -0.142 4.208 4.350 0.000 0.000 0.191 356 E C 1.888 178.254 176.600 -0.390 0.000 0.985 356 E CA 0.983 57.300 56.400 -0.139 0.000 0.801 356 E CB -0.193 29.516 29.700 0.015 0.000 0.750 356 E HN 0.674 nan 8.360 nan 0.000 0.452 357 I N 0.891 121.127 120.570 -0.555 0.000 2.163 357 I HA -0.232 3.938 4.170 0.000 0.000 0.243 357 I C 2.150 177.888 176.117 -0.631 0.000 1.085 357 I CA 1.224 62.015 61.300 -0.848 0.000 1.347 357 I CB -0.048 37.574 38.000 -0.630 0.000 1.044 357 I HN 0.158 nan 8.210 nan 0.000 0.408 358 V N -1.405 118.239 119.914 -0.450 0.000 3.563 358 V HA 0.185 4.305 4.120 0.000 0.000 0.299 358 V C 0.570 176.471 176.094 -0.321 0.000 1.290 358 V CA -0.088 61.930 62.300 -0.470 0.000 1.201 358 V CB -1.164 30.110 31.823 -0.914 0.000 1.045 358 V HN 0.578 nan 8.190 nan 0.000 0.425 359 N N 0.644 119.192 118.700 -0.254 0.000 2.714 359 N HA -0.186 4.554 4.740 0.000 0.000 0.250 359 N C 0.377 175.850 175.510 -0.061 0.000 1.117 359 N CA 1.445 54.419 53.050 -0.127 0.000 0.719 359 N CB -0.837 37.616 38.487 -0.057 0.000 1.081 359 N HN 0.550 nan 8.380 nan 0.000 0.557 360 M N 0.335 119.889 119.600 -0.077 0.000 2.869 360 M HA 0.050 4.530 4.480 0.000 0.000 0.353 360 M C 0.789 177.086 176.300 -0.005 0.000 1.224 360 M CA -0.006 55.288 55.300 -0.010 0.000 0.917 360 M CB 0.324 32.939 32.600 0.026 0.000 1.322 360 M HN 0.103 nan 8.290 nan 0.000 0.516 361 Q N 0.548 120.339 119.800 -0.014 0.000 2.297 361 Q HA 0.351 4.691 4.340 0.000 0.000 0.267 361 Q C 0.711 176.720 176.000 0.015 0.000 1.006 361 Q CA 1.438 57.243 55.803 0.003 0.000 0.896 361 Q CB 0.898 29.640 28.738 0.007 0.000 1.186 361 Q HN 0.684 nan 8.270 nan 0.000 0.392 362 G N 2.999 111.811 108.800 0.020 0.000 2.241 362 G HA2 -0.320 3.640 3.960 0.000 0.000 0.244 362 G HA3 -0.320 3.640 3.960 0.000 0.000 0.244 362 G C 0.769 175.684 174.900 0.026 0.000 0.998 362 G CA 0.498 45.611 45.100 0.022 0.000 0.621 362 G HN 0.567 nan 8.290 nan 0.000 0.519 363 Q N -0.510 119.308 119.800 0.030 0.000 2.481 363 Q HA 0.601 4.942 4.340 0.000 0.000 0.219 363 Q C 1.280 177.307 176.000 0.044 0.000 0.920 363 Q CA 0.893 56.719 55.803 0.039 0.000 0.915 363 Q CB 0.292 29.061 28.738 0.051 0.000 1.057 363 Q HN 0.623 nan 8.270 nan 0.000 0.581 364 L N -2.665 118.586 121.223 0.047 0.000 2.235 364 L HA 0.625 4.965 4.340 0.000 0.000 0.260 364 L C 0.771 177.667 176.870 0.043 0.000 1.025 364 L CA -0.479 54.392 54.840 0.053 0.000 0.836 364 L CB 1.647 43.755 42.059 0.082 0.000 1.395 364 L HN 0.309 nan 8.230 nan 0.000 0.443 365 G N 0.151 108.981 108.800 0.049 0.000 2.168 365 G HA2 -0.228 3.732 3.960 0.000 0.000 0.263 365 G HA3 -0.228 3.732 3.960 0.000 0.000 0.263 365 G C -0.363 174.562 174.900 0.042 0.000 0.977 365 G CA 0.439 45.572 45.100 0.054 0.000 0.659 365 G HN 0.475 nan 8.290 nan 0.000 0.533 366 V N 0.968 120.900 119.914 0.030 0.000 2.711 366 V HA 0.575 4.696 4.120 0.000 0.000 0.304 366 V C -0.099 176.003 176.094 0.014 0.000 1.097 366 V CA -1.111 61.202 62.300 0.022 0.000 0.906 366 V CB 1.573 33.410 31.823 0.022 0.000 1.015 366 V HN 0.316 nan 8.190 nan 0.000 0.427 367 I N 6.915 127.489 120.570 0.006 0.000 2.329 367 I HA 0.625 4.796 4.170 0.000 0.000 0.295 367 I C 0.498 176.620 176.117 0.008 0.000 1.109 367 I CA 0.514 61.815 61.300 0.002 0.000 1.297 367 I CB 0.431 38.427 38.000 -0.007 0.000 1.433 367 I HN 0.753 nan 8.210 nan 0.000 0.509 368 A N 5.341 128.168 122.820 0.013 0.000 2.593 368 A HA 0.701 5.021 4.320 0.000 0.000 0.290 368 A C -0.830 176.765 177.584 0.018 0.000 1.126 368 A CA -0.569 51.478 52.037 0.017 0.000 0.695 368 A CB 1.344 20.354 19.000 0.016 0.000 1.290 368 A HN 0.199 nan 8.150 nan 0.000 0.414 369 V N 1.239 121.165 119.914 0.020 0.000 2.521 369 V HA 0.473 4.593 4.120 0.000 0.000 0.286 369 V C 1.472 177.576 176.094 0.016 0.000 1.034 369 V CA 1.822 64.133 62.300 0.018 0.000 1.045 369 V CB 0.171 32.005 31.823 0.019 0.000 0.974 369 V HN 2.266 nan 8.190 nan 0.000 0.480 370 G N 3.862 112.671 108.800 0.014 0.000 2.234 370 G HA2 -0.116 3.844 3.960 0.000 0.000 0.235 370 G HA3 -0.116 3.844 3.960 0.000 0.000 0.235 370 G C 0.452 175.361 174.900 0.015 0.000 0.997 370 G CA 0.183 45.292 45.100 0.014 0.000 0.623 370 G HN 1.373 nan 8.290 nan 0.000 0.514 371 A N 0.172 123.001 122.820 0.016 0.000 2.313 371 A HA 0.734 5.054 4.320 0.000 0.000 0.261 371 A C 0.656 178.249 177.584 0.015 0.000 1.090 371 A CA -0.139 51.908 52.037 0.018 0.000 0.807 371 A CB 0.280 19.291 19.000 0.018 0.000 1.055 371 A HN 0.804 nan 8.150 nan 0.000 0.492 372 I N 0.903 121.484 120.570 0.020 0.000 2.556 372 I HA 0.156 4.327 4.170 0.000 0.000 0.284 372 I C 1.185 177.306 176.117 0.007 0.000 1.114 372 I CA 0.125 61.435 61.300 0.016 0.000 1.418 372 I CB 1.170 39.186 38.000 0.026 0.000 1.394 372 I HN 0.671 nan 8.210 nan 0.000 0.552 373 A N 5.004 127.823 122.820 -0.002 0.000 3.046 373 A HA 0.078 4.398 4.320 0.000 0.000 0.259 373 A C -0.239 177.332 177.584 -0.020 0.000 1.843 373 A CA -0.092 51.938 52.037 -0.012 0.000 1.451 373 A CB -1.037 17.953 19.000 -0.016 0.000 1.025 373 A HN 0.639 nan 8.150 nan 0.000 0.625 374 D N 1.196 121.585 120.400 -0.018 0.000 2.499 374 D HA 0.428 5.068 4.640 0.000 0.000 0.225 374 D C -0.490 175.772 176.300 -0.062 0.000 1.124 374 D CA 0.096 54.077 54.000 -0.031 0.000 0.938 374 D CB 0.621 41.417 40.800 -0.007 0.000 1.014 374 D HN 0.128 nan 8.370 nan 0.000 0.517 375 L N 1.764 122.939 121.223 -0.079 0.000 2.334 375 L HA 0.561 4.901 4.340 0.000 0.000 0.273 375 L C -0.079 176.697 176.870 -0.155 0.000 1.013 375 L CA -1.103 53.675 54.840 -0.102 0.000 0.816 375 L CB 1.821 43.837 42.059 -0.072 0.000 1.278 375 L HN -0.004 nan 8.230 nan 0.000 0.431 376 V N 3.064 122.852 119.914 -0.211 0.000 2.459 376 V HA 0.490 4.610 4.120 0.000 0.000 0.295 376 V C -0.107 175.909 176.094 -0.129 0.000 1.029 376 V CA -0.749 61.400 62.300 -0.253 0.000 0.874 376 V CB 2.374 33.871 31.823 -0.544 0.000 0.985 376 V HN 0.445 nan 8.190 nan 0.000 0.438 377 V N 6.362 126.246 119.914 -0.050 0.000 2.394 377 V HA 0.486 4.606 4.120 0.000 0.000 0.282 377 V C -0.521 175.568 176.094 -0.009 0.000 1.031 377 V CA -0.474 61.836 62.300 0.015 0.000 0.881 377 V CB 1.528 33.448 31.823 0.162 0.000 0.982 377 V HN 0.567 nan 8.190 nan 0.000 0.451 378 L N 4.407 125.617 121.223 -0.022 0.000 2.381 378 L HA 0.531 4.871 4.340 0.000 0.000 0.274 378 L C -0.405 176.447 176.870 -0.030 0.000 0.988 378 L CA -0.315 54.504 54.840 -0.035 0.000 0.824 378 L CB 1.804 43.841 42.059 -0.038 0.000 1.263 378 L HN 0.651 nan 8.230 nan 0.000 0.410 379 D N 3.540 123.919 120.400 -0.034 0.000 2.470 379 D HA 0.551 5.191 4.640 0.000 0.000 0.226 379 D C 0.323 176.607 176.300 -0.027 0.000 1.196 379 D CA 1.202 55.184 54.000 -0.030 0.000 0.979 379 D CB 0.016 40.795 40.800 -0.035 0.000 1.059 379 D HN 0.833 nan 8.370 nan 0.000 0.515 380 G N 2.572 111.355 108.800 -0.028 0.000 2.343 380 G HA2 -0.044 3.916 3.960 0.000 0.000 0.465 380 G HA3 -0.044 3.916 3.960 0.000 0.000 0.465 380 G C -1.189 173.691 174.900 -0.034 0.000 1.282 380 G CA -1.116 43.967 45.100 -0.027 0.000 0.996 380 G HN 0.507 nan 8.290 nan 0.000 0.521 381 N N 0.920 119.601 118.700 -0.032 0.000 2.479 381 N HA 0.643 5.383 4.740 0.000 0.000 0.261 381 N C -0.806 174.679 175.510 -0.042 0.000 0.979 381 N CA -1.835 51.194 53.050 -0.036 0.000 0.930 381 N CB 2.565 41.035 38.487 -0.028 0.000 1.172 381 N HN 0.186 nan 8.380 nan 0.000 0.499 382 P HA -0.104 nan 4.420 nan 0.000 0.221 382 P C 1.235 178.500 177.300 -0.059 0.000 1.150 382 P CA 0.344 63.394 63.100 -0.083 0.000 0.800 382 P CB 0.456 32.080 31.700 -0.128 0.000 0.787 383 L N -0.145 121.053 121.223 -0.042 0.000 2.275 383 L HA -0.047 4.293 4.340 0.000 0.000 0.215 383 L C 2.153 179.014 176.870 -0.015 0.000 1.119 383 L CA 1.854 56.678 54.840 -0.025 0.000 0.790 383 L CB -1.227 40.819 42.059 -0.022 0.000 0.919 383 L HN -0.038 nan 8.230 nan 0.000 0.443 384 E N -2.055 118.135 120.200 -0.016 0.000 2.332 384 E HA 0.012 4.362 4.350 0.000 0.000 0.202 384 E C -0.106 176.490 176.600 -0.007 0.000 0.877 384 E CA 0.015 56.411 56.400 -0.008 0.000 0.979 384 E CB 0.704 30.401 29.700 -0.006 0.000 0.969 384 E HN 0.147 nan 8.360 nan 0.000 0.495 385 D N 0.318 120.709 120.400 -0.014 0.000 2.441 385 D HA 0.094 4.735 4.640 0.000 0.000 0.231 385 D C 0.329 176.614 176.300 -0.026 0.000 1.073 385 D CA -0.277 53.716 54.000 -0.011 0.000 0.850 385 D CB 1.101 41.896 40.800 -0.008 0.000 1.062 385 D HN -0.050 nan 8.370 nan 0.000 0.524 386 I N 3.409 123.969 120.570 -0.017 0.000 2.567 386 I HA 0.050 4.221 4.170 0.000 0.000 0.257 386 I C 2.073 178.169 176.117 -0.035 0.000 1.184 386 I CA 1.175 62.454 61.300 -0.034 0.000 1.451 386 I CB -0.254 37.755 38.000 0.015 0.000 1.089 386 I HN 0.597 nan 8.210 nan 0.000 0.441 387 G N -0.091 108.708 108.800 -0.002 0.000 2.501 387 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 387 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 387 G C 1.695 176.592 174.900 -0.005 0.000 1.114 387 G CA 1.096 46.204 45.100 0.014 0.000 0.757 387 G HN 0.492 nan 8.290 nan 0.000 0.559 388 V N -1.364 118.529 119.914 -0.035 0.000 2.970 388 V HA -0.004 4.116 4.120 0.000 0.000 0.260 388 V C 2.195 178.250 176.094 -0.064 0.000 1.100 388 V CA 1.692 63.967 62.300 -0.041 0.000 1.122 388 V CB -0.121 31.676 31.823 -0.045 0.000 0.721 388 V HN 0.146 nan 8.190 nan 0.000 0.483 389 V N 0.378 120.213 119.914 -0.133 0.000 2.806 389 V HA 0.418 4.538 4.120 0.000 0.000 0.239 389 V C 2.437 178.490 176.094 -0.069 0.000 1.113 389 V CA 0.962 63.125 62.300 -0.227 0.000 1.137 389 V CB -0.441 30.934 31.823 -0.746 0.000 0.865 389 V HN 0.512 nan 8.190 nan 0.000 0.482 390 A N 0.167 122.989 122.820 0.003 0.000 2.416 390 A HA 0.242 4.562 4.320 0.000 0.000 0.252 390 A C 0.223 177.911 177.584 0.173 0.000 1.353 390 A CA 0.352 52.501 52.037 0.186 0.000 0.996 390 A CB -0.729 18.405 19.000 0.225 0.000 0.961 390 A HN 0.530 nan 8.150 nan 0.000 0.523 395 R N 0.067 120.564 120.500 -0.005 0.000 2.613 395 R HA 0.421 4.762 4.340 0.000 0.000 0.361 395 R C -0.798 175.479 176.300 -0.038 0.000 1.072 395 R CA 0.447 56.533 56.100 -0.023 0.000 1.089 395 R CB 1.305 31.595 30.300 -0.016 0.000 1.343 395 R HN 0.292 nan 8.270 nan 0.000 0.571 396 V N 1.747 121.634 119.914 -0.045 0.000 2.384 396 V HA 0.243 4.363 4.120 0.000 0.000 0.287 396 V C 0.392 176.415 176.094 -0.118 0.000 1.020 396 V CA -0.281 61.977 62.300 -0.071 0.000 0.850 396 V CB 1.599 33.384 31.823 -0.063 0.000 0.987 396 V HN 0.404 nan 8.190 nan 0.000 0.436 397 E N 5.543 125.636 120.200 -0.178 0.000 2.514 397 E HA 0.107 4.457 4.350 0.000 0.000 0.215 397 E C -1.020 175.232 176.600 -0.580 0.000 0.946 397 E CA -0.010 56.167 56.400 -0.372 0.000 1.038 397 E CB 0.648 30.073 29.700 -0.459 0.000 1.069 397 E HN 0.632 nan 8.360 nan 0.000 0.503 398 Y N 0.477 120.737 120.300 -0.067 0.000 2.386 398 Y HA 0.439 4.989 4.550 0.000 0.000 0.334 398 Y C -0.582 175.259 175.900 -0.099 0.000 1.002 398 Y CA -1.027 57.031 58.100 -0.071 0.000 1.068 398 Y CB 2.430 40.851 38.460 -0.065 0.000 1.203 398 Y HN -0.234 nan 8.280 nan 0.000 0.443 399 V N 5.271 125.227 119.914 0.070 0.000 2.409 399 V HA 0.456 4.576 4.120 0.000 0.000 0.291 399 V C -0.732 175.358 176.094 -0.007 0.000 1.020 399 V CA -0.724 61.564 62.300 -0.021 0.000 0.848 399 V CB 1.600 33.391 31.823 -0.055 0.000 0.990 399 V HN 0.498 nan 8.190 nan 0.000 0.430 400 L N 4.230 125.430 121.223 -0.037 0.000 2.317 400 L HA 0.621 4.961 4.340 0.000 0.000 0.281 400 L C -0.165 176.681 176.870 -0.040 0.000 1.024 400 L CA 0.197 55.016 54.840 -0.036 0.000 0.810 400 L CB 1.706 43.738 42.059 -0.045 0.000 1.240 400 L HN 0.711 nan 8.230 nan 0.000 0.427 401 Q N 2.973 122.755 119.800 -0.030 0.000 2.292 401 Q HA 0.437 4.777 4.340 0.000 0.000 0.270 401 Q C -0.641 175.345 176.000 -0.024 0.000 1.024 401 Q CA -0.701 55.086 55.803 -0.026 0.000 0.768 401 Q CB 1.158 29.881 28.738 -0.024 0.000 1.250 401 Q HN 0.417 nan 8.270 nan 0.000 0.447 402 R N 2.958 123.446 120.500 -0.020 0.000 3.158 402 R HA -0.342 3.998 4.340 0.000 0.000 0.244 402 R C 0.613 176.902 176.300 -0.019 0.000 0.900 402 R CA 0.799 56.889 56.100 -0.017 0.000 0.618 402 R CB -1.829 28.459 30.300 -0.021 0.000 1.061 402 R HN 1.167 nan 8.270 nan 0.000 0.471 403 G N -1.325 107.463 108.800 -0.020 0.000 3.757 403 G HA2 -0.409 3.551 3.960 0.000 0.000 0.215 403 G HA3 -0.409 3.551 3.960 0.000 0.000 0.215 403 G C 0.247 175.131 174.900 -0.027 0.000 1.411 403 G CA 0.490 45.577 45.100 -0.022 0.000 0.896 403 G HN 0.815 nan 8.290 nan 0.000 0.581 404 T N 1.018 115.557 114.554 -0.025 0.000 2.899 404 T HA 0.569 4.919 4.350 0.000 0.000 0.295 404 T C 0.419 175.106 174.700 -0.022 0.000 1.033 404 T CA 0.280 62.366 62.100 -0.024 0.000 1.084 404 T CB 1.469 70.325 68.868 -0.021 0.000 0.979 404 T HN 1.331 nan 8.240 nan 0.000 0.532 405 L N 4.599 125.811 121.223 -0.019 0.000 2.367 405 L HA 0.417 4.758 4.340 0.000 0.000 0.275 405 L C 0.612 177.487 176.870 0.007 0.000 1.129 405 L CA 0.272 55.111 54.840 -0.003 0.000 0.839 405 L CB 0.908 42.968 42.059 0.002 0.000 1.133 405 L HN 0.686 nan 8.230 nan 0.000 0.453 406 V N 2.083 122.005 119.914 0.013 0.000 3.539 406 V HA 0.374 4.494 4.120 0.000 0.000 0.262 406 V C 0.356 176.457 176.094 0.013 0.000 1.381 406 V CA 0.026 62.330 62.300 0.006 0.000 1.060 406 V CB -0.330 31.489 31.823 -0.006 0.000 0.842 406 V HN 0.624 nan 8.190 nan 0.000 0.445 407 K N 1.592 122.009 120.400 0.028 0.000 2.468 407 K HA 0.586 4.906 4.320 0.000 0.000 0.252 407 K C -1.152 175.470 176.600 0.038 0.000 0.932 407 K CA -0.414 55.882 56.287 0.015 0.000 0.794 407 K CB 3.163 35.657 32.500 -0.011 0.000 1.241 407 K HN 0.128 nan 8.250 nan 0.000 0.428 408 R N 3.144 123.639 120.500 -0.008 0.000 2.468 408 R HA 0.238 4.578 4.340 0.000 0.000 0.302 408 R C -0.833 175.372 176.300 -0.158 0.000 1.041 408 R CA -0.134 55.914 56.100 -0.086 0.000 0.899 408 R CB 0.996 31.321 30.300 0.040 0.000 1.167 408 R HN 0.688 nan 8.270 nan 0.000 0.483 409 Q N 0.000 119.639 119.800 -0.269 0.000 2.315 409 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 409 Q CA 0.000 55.693 55.803 -0.183 0.000 1.022 409 Q CB 0.000 28.656 28.738 -0.136 0.000 1.108 409 Q HN 0.000 nan 8.270 nan 0.000 0.481