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 3oh5_1_G DATA FIRST_RESID 2 DATA SEQUENCE PLDVALKRKY YEEVRPELIR RFGYQNVWEV PRLEKVVINQ GLGEAKEDAR DATA SEQUENCE ILEKAAQELA LITGQKPAVT RAKKSISNFK LRKGMPIGLR VTLRRDRMWI DATA SEQUENCE FLEKLLNVAL PRIRDFRGLN PNSFDGRGNY NLGLREQLIF PEITYDMVDA DATA SEQUENCE LRGMDIAVVT TAETDEEARA LLELLGFPFR K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.323 177.300 0.039 0.000 1.155 2 P CA 0.000 63.122 63.100 0.037 0.000 0.800 2 P CB 0.000 31.718 31.700 0.031 0.000 0.726 3 L N 0.741 121.975 121.223 0.019 0.000 2.425 3 L HA 0.379 4.719 4.340 -0.000 0.000 0.215 3 L C -0.775 176.090 176.870 -0.009 0.000 1.065 3 L CA 1.272 56.121 54.840 0.015 0.000 0.842 3 L CB 0.365 42.425 42.059 0.002 0.000 1.033 3 L HN 0.081 nan 8.230 nan 0.000 0.474 4 D N 0.030 120.411 120.400 -0.031 0.000 2.736 4 D HA 0.365 5.005 4.640 -0.000 0.000 0.243 4 D C -0.868 175.396 176.300 -0.060 0.000 1.304 4 D CA -0.342 53.612 54.000 -0.078 0.000 0.934 4 D CB 1.287 42.019 40.800 -0.113 0.000 1.382 4 D HN -0.101 nan 8.370 nan 0.000 0.571 5 V N 1.333 121.209 119.914 -0.064 0.000 2.732 5 V HA 0.571 4.691 4.120 -0.000 0.000 0.310 5 V C 1.989 178.041 176.094 -0.070 0.000 1.053 5 V CA -0.365 61.913 62.300 -0.036 0.000 0.957 5 V CB 1.265 33.100 31.823 0.020 0.000 1.018 5 V HN 0.794 nan 8.190 nan 0.000 0.452 6 A N 2.468 125.263 122.820 -0.043 0.000 1.985 6 A HA -0.214 4.106 4.320 -0.000 0.000 0.223 6 A C 1.922 179.473 177.584 -0.056 0.000 1.189 6 A CA 2.395 54.407 52.037 -0.043 0.000 0.658 6 A CB -0.686 18.301 19.000 -0.022 0.000 0.820 6 A HN 0.833 nan 8.150 nan 0.000 0.464 7 L N -0.934 120.258 121.223 -0.051 0.000 1.948 7 L HA -0.246 4.094 4.340 -0.000 0.000 0.212 7 L C 2.663 179.386 176.870 -0.245 0.000 1.074 7 L CA 2.398 57.203 54.840 -0.057 0.000 0.753 7 L CB -0.478 41.615 42.059 0.057 0.000 0.888 7 L HN 0.589 nan 8.230 nan 0.000 0.432 8 K N -0.137 119.952 120.400 -0.518 0.000 2.032 8 K HA -0.327 3.993 4.320 -0.000 0.000 0.218 8 K C 2.264 178.680 176.600 -0.307 0.000 1.054 8 K CA 2.233 57.998 56.287 -0.870 0.000 0.941 8 K CB -0.293 31.699 32.500 -0.847 0.000 0.720 8 K HN 0.140 nan 8.250 nan 0.000 0.449 9 R N 0.706 121.071 120.500 -0.224 0.000 2.112 9 R HA -0.203 4.137 4.340 -0.000 0.000 0.242 9 R C 2.220 178.520 176.300 -0.000 0.000 1.137 9 R CA 2.469 58.497 56.100 -0.121 0.000 0.944 9 R CB -0.134 30.101 30.300 -0.108 0.000 0.857 9 R HN 0.234 nan 8.270 nan 0.000 0.435 10 K N -0.932 119.465 120.400 -0.006 0.000 2.152 10 K HA -0.224 4.096 4.320 -0.000 0.000 0.206 10 K C 1.950 178.597 176.600 0.078 0.000 1.048 10 K CA 1.550 57.855 56.287 0.030 0.000 0.933 10 K CB -0.334 32.184 32.500 0.030 0.000 0.721 10 K HN 0.290 nan 8.250 nan 0.000 0.447 11 Y N 0.555 120.851 120.300 -0.008 0.000 2.097 11 Y HA -0.329 4.221 4.550 -0.000 0.000 0.282 11 Y C 1.761 177.668 175.900 0.011 0.000 1.152 11 Y CA 1.588 59.693 58.100 0.008 0.000 1.136 11 Y CB -0.365 38.071 38.460 -0.040 0.000 0.975 11 Y HN -0.004 nan 8.280 nan 0.000 0.498 12 Y N 0.823 121.019 120.300 -0.174 0.000 2.130 12 Y HA -0.097 4.453 4.550 -0.000 0.000 0.287 12 Y C 1.437 177.217 175.900 -0.200 0.000 1.124 12 Y CA 1.494 59.450 58.100 -0.240 0.000 1.118 12 Y CB -0.891 37.514 38.460 -0.091 0.000 0.994 12 Y HN 0.303 nan 8.280 nan 0.000 0.497 13 E N 0.539 120.773 120.200 0.056 0.000 2.127 13 E HA 0.295 4.645 4.350 -0.000 0.000 0.262 13 E C -0.134 176.450 176.600 -0.027 0.000 1.144 13 E CA 0.130 56.526 56.400 -0.006 0.000 1.144 13 E CB 0.519 30.216 29.700 -0.004 0.000 1.297 13 E HN 0.548 nan 8.360 nan 0.000 0.469 14 E N 0.302 120.466 120.200 -0.059 0.000 1.883 14 E HA -0.133 4.217 4.350 -0.000 0.000 0.263 14 E C 0.952 177.505 176.600 -0.078 0.000 1.061 14 E CA 0.505 56.874 56.400 -0.051 0.000 1.846 14 E CB -0.431 29.258 29.700 -0.019 0.000 3.533 14 E HN 0.190 nan 8.360 nan 0.000 1.003 15 V N 2.592 122.450 119.914 -0.094 0.000 2.244 15 V HA -0.183 3.937 4.120 -0.000 0.000 0.244 15 V C 2.242 178.208 176.094 -0.213 0.000 1.042 15 V CA 2.053 64.289 62.300 -0.108 0.000 1.006 15 V CB -0.629 31.176 31.823 -0.031 0.000 0.641 15 V HN 0.231 nan 8.190 nan 0.000 0.446 16 R N 0.410 120.657 120.500 -0.422 0.000 2.136 16 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 16 R C 0.359 176.536 176.300 -0.205 0.000 1.131 16 R CA 2.538 58.380 56.100 -0.430 0.000 0.937 16 R CB -2.487 27.483 30.300 -0.550 0.000 0.863 16 R HN 0.496 nan 8.270 nan 0.000 0.435 17 P HA -0.120 nan 4.420 nan 0.000 0.216 17 P C 1.061 178.302 177.300 -0.098 0.000 1.153 17 P CA 1.196 64.235 63.100 -0.103 0.000 0.844 17 P CB -0.072 31.576 31.700 -0.087 0.000 0.787 18 E N -0.421 119.713 120.200 -0.109 0.000 2.409 18 E HA -0.082 4.268 4.350 -0.000 0.000 0.198 18 E C 1.951 178.437 176.600 -0.190 0.000 1.024 18 E CA 0.626 56.950 56.400 -0.127 0.000 0.861 18 E CB -0.866 28.771 29.700 -0.104 0.000 0.788 18 E HN 0.194 nan 8.360 nan 0.000 0.521 19 L N -0.539 120.593 121.223 -0.152 0.000 2.189 19 L HA 0.077 4.417 4.340 -0.000 0.000 0.199 19 L C 2.249 179.100 176.870 -0.032 0.000 1.074 19 L CA 0.416 55.165 54.840 -0.153 0.000 0.783 19 L CB -0.275 41.818 42.059 0.057 0.000 0.955 19 L HN 0.158 nan 8.230 nan 0.000 0.460 20 I N -0.111 120.502 120.570 0.071 0.000 2.185 20 I HA -0.379 3.791 4.170 -0.000 0.000 0.246 20 I C 2.831 178.943 176.117 -0.008 0.000 1.088 20 I CA 1.442 62.825 61.300 0.139 0.000 1.347 20 I CB -0.470 37.568 38.000 0.064 0.000 1.041 20 I HN 0.335 nan 8.210 nan 0.000 0.415 21 R N 1.022 121.477 120.500 -0.075 0.000 2.070 21 R HA -0.160 4.180 4.340 -0.000 0.000 0.227 21 R C 2.593 178.789 176.300 -0.174 0.000 1.147 21 R CA 1.255 57.291 56.100 -0.107 0.000 0.924 21 R CB -0.359 29.879 30.300 -0.103 0.000 0.827 21 R HN 0.166 nan 8.270 nan 0.000 0.431 22 R N -0.267 120.060 120.500 -0.287 0.000 2.133 22 R HA -0.204 4.136 4.340 -0.000 0.000 0.245 22 R C 2.156 178.235 176.300 -0.369 0.000 1.137 22 R CA 2.333 58.177 56.100 -0.425 0.000 0.947 22 R CB -0.435 29.431 30.300 -0.723 0.000 0.865 22 R HN 0.315 nan 8.270 nan 0.000 0.437 23 F N -1.925 117.915 119.950 -0.184 0.000 2.315 23 F HA 0.232 4.759 4.527 -0.000 0.000 0.284 23 F C 1.225 176.795 175.800 -0.382 0.000 1.049 23 F CA 0.270 58.082 58.000 -0.314 0.000 1.323 23 F CB 0.192 38.898 39.000 -0.490 0.000 1.113 23 F HN 0.281 nan 8.300 nan 0.000 0.544 24 G N 0.651 109.283 108.800 -0.281 0.000 2.859 24 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.251 24 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.251 24 G C -0.879 173.882 174.900 -0.232 0.000 0.978 24 G CA -0.947 44.038 45.100 -0.193 0.000 1.270 24 G HN 0.101 nan 8.290 nan 0.000 0.601 25 Y N 0.071 120.407 120.300 0.060 0.000 2.488 25 Y HA 0.657 5.207 4.550 -0.000 0.000 0.385 25 Y C 1.772 177.692 175.900 0.033 0.000 1.371 25 Y CA 0.120 58.252 58.100 0.053 0.000 1.712 25 Y CB 0.387 38.880 38.460 0.055 0.000 1.715 25 Y HN 0.320 nan 8.280 nan 0.000 0.607 26 Q N -1.296 118.650 119.800 0.243 0.000 2.142 26 Q HA 0.095 4.435 4.340 -0.000 0.000 0.216 26 Q C -0.704 175.365 176.000 0.114 0.000 0.708 26 Q CA 0.107 55.990 55.803 0.133 0.000 0.879 26 Q CB 0.527 29.331 28.738 0.109 0.000 1.261 26 Q HN 0.588 nan 8.270 nan 0.000 0.452 27 N N 0.724 119.503 118.700 0.131 0.000 2.269 27 N HA 0.187 4.927 4.740 -0.000 0.000 0.304 27 N C 1.137 176.675 175.510 0.047 0.000 1.072 27 N CA 0.067 53.185 53.050 0.114 0.000 0.802 27 N CB 2.603 41.192 38.487 0.169 0.000 1.348 27 N HN -0.211 nan 8.380 nan 0.000 0.484 28 V N 1.761 121.651 119.914 -0.039 0.000 2.546 28 V HA -0.191 3.929 4.120 -0.000 0.000 0.254 28 V C 1.327 177.192 176.094 -0.381 0.000 1.076 28 V CA 1.538 63.671 62.300 -0.278 0.000 1.087 28 V CB -0.736 30.815 31.823 -0.454 0.000 0.674 28 V HN 0.708 nan 8.190 nan 0.000 0.470 29 W N -0.037 121.240 121.300 -0.038 0.000 2.630 29 W HA 0.204 4.864 4.660 -0.000 0.000 0.271 29 W C 2.375 178.839 176.519 -0.091 0.000 1.244 29 W CA 0.296 57.614 57.345 -0.045 0.000 1.353 29 W CB -0.250 29.202 29.460 -0.014 0.000 1.080 29 W HN 0.125 nan 8.180 nan 0.000 0.594 30 E N 0.892 121.171 120.200 0.131 0.000 2.253 30 E HA -0.190 4.160 4.350 -0.000 0.000 0.202 30 E C 0.538 176.935 176.600 -0.338 0.000 1.014 30 E CA 0.694 57.096 56.400 0.003 0.000 0.823 30 E CB -0.091 29.668 29.700 0.098 0.000 0.736 30 E HN -0.130 nan 8.360 nan 0.000 0.478 31 V N 3.025 122.673 119.914 -0.443 0.000 2.673 31 V HA 0.002 4.122 4.120 -0.000 0.000 0.303 31 V C -2.046 173.841 176.094 -0.345 0.000 1.046 31 V CA -0.734 61.152 62.300 -0.690 0.000 1.126 31 V CB 0.733 32.329 31.823 -0.378 0.000 0.934 31 V HN 0.236 nan 8.190 nan 0.000 0.487 32 P HA 0.268 nan 4.420 nan 0.000 0.275 32 P C -0.631 176.741 177.300 0.119 0.000 1.276 32 P CA -0.137 62.956 63.100 -0.012 0.000 0.782 32 P CB 0.662 32.421 31.700 0.098 0.000 0.851 33 R N 2.555 123.113 120.500 0.095 0.000 2.867 33 R HA 0.706 5.046 4.340 -0.000 0.000 0.227 33 R C -0.400 175.896 176.300 -0.007 0.000 1.372 33 R CA -1.015 55.126 56.100 0.070 0.000 1.083 33 R CB 0.782 31.118 30.300 0.060 0.000 1.596 33 R HN 0.355 nan 8.270 nan 0.000 0.522 34 L N 2.450 123.608 121.223 -0.108 0.000 2.415 34 L HA 0.255 4.595 4.340 -0.000 0.000 0.268 34 L C -0.296 176.457 176.870 -0.195 0.000 0.984 34 L CA 0.138 54.891 54.840 -0.145 0.000 0.853 34 L CB 1.677 43.613 42.059 -0.206 0.000 1.215 34 L HN 0.889 nan 8.230 nan 0.000 0.419 35 E N 4.271 124.397 120.200 -0.124 0.000 2.601 35 E HA 0.132 4.482 4.350 -0.000 0.000 0.219 35 E C -0.556 175.979 176.600 -0.108 0.000 0.964 35 E CA -0.093 56.246 56.400 -0.102 0.000 1.050 35 E CB 1.141 30.825 29.700 -0.026 0.000 1.068 35 E HN 0.556 nan 8.360 nan 0.000 0.496 36 K N 0.129 120.460 120.400 -0.114 0.000 2.592 36 K HA 0.294 4.614 4.320 -0.000 0.000 0.259 36 K C -2.093 174.475 176.600 -0.053 0.000 0.937 36 K CA -0.454 55.782 56.287 -0.085 0.000 0.874 36 K CB 1.951 34.423 32.500 -0.047 0.000 1.339 36 K HN -0.087 nan 8.250 nan 0.000 0.425 37 V N 3.885 123.775 119.914 -0.041 0.000 2.407 37 V HA 0.430 4.550 4.120 -0.000 0.000 0.291 37 V C -0.707 175.385 176.094 -0.003 0.000 1.018 37 V CA -0.836 61.478 62.300 0.023 0.000 0.842 37 V CB 1.604 33.490 31.823 0.105 0.000 0.996 37 V HN 0.505 nan 8.190 nan 0.000 0.426 38 V N 6.599 126.514 119.914 0.002 0.000 2.266 38 V HA 0.367 4.487 4.120 -0.000 0.000 0.271 38 V C -0.027 176.053 176.094 -0.022 0.000 1.032 38 V CA -0.465 61.820 62.300 -0.026 0.000 0.806 38 V CB 1.191 33.000 31.823 -0.024 0.000 1.052 38 V HN 0.819 nan 8.190 nan 0.000 0.449 39 I N 3.565 124.103 120.570 -0.054 0.000 2.556 39 I HA 0.365 4.535 4.170 -0.000 0.000 0.284 39 I C -0.021 176.065 176.117 -0.053 0.000 1.114 39 I CA 0.801 62.073 61.300 -0.047 0.000 1.418 39 I CB 0.482 38.410 38.000 -0.120 0.000 1.394 39 I HN 0.614 nan 8.210 nan 0.000 0.552 40 N N 6.105 124.789 118.700 -0.026 0.000 2.296 40 N HA 0.359 5.099 4.740 -0.000 0.000 0.294 40 N C -1.462 174.036 175.510 -0.019 0.000 1.033 40 N CA -0.572 52.461 53.050 -0.029 0.000 0.839 40 N CB 1.753 40.225 38.487 -0.024 0.000 1.395 40 N HN 0.802 nan 8.380 nan 0.000 0.479 41 Q N 1.028 120.814 119.800 -0.023 0.000 2.248 41 Q HA 0.483 4.823 4.340 -0.000 0.000 0.263 41 Q C 0.485 176.476 176.000 -0.015 0.000 1.007 41 Q CA -0.977 54.817 55.803 -0.015 0.000 0.877 41 Q CB 2.010 30.738 28.738 -0.018 0.000 1.315 41 Q HN 0.797 nan 8.270 nan 0.000 0.454 42 G N 0.167 108.960 108.800 -0.012 0.000 2.727 42 G HA2 0.120 4.080 3.960 -0.000 0.000 0.207 42 G HA3 0.120 4.080 3.960 -0.000 0.000 0.207 42 G C 0.804 175.699 174.900 -0.009 0.000 1.060 42 G CA -0.135 44.956 45.100 -0.014 0.000 0.814 42 G HN 0.471 nan 8.290 nan 0.000 0.576 43 L N -0.013 121.207 121.223 -0.005 0.000 3.497 43 L HA -0.298 4.042 4.340 -0.000 0.000 0.054 43 L C 2.149 179.021 176.870 0.004 0.000 4.400 43 L CA 2.895 57.736 54.840 0.001 0.000 0.545 43 L CB -1.909 40.151 42.059 0.002 0.000 3.530 43 L HN 1.182 nan 8.230 nan 0.000 0.785 44 G N -0.395 108.409 108.800 0.008 0.000 3.006 44 G HA2 0.028 3.988 3.960 -0.000 0.000 0.195 44 G HA3 0.028 3.988 3.960 -0.000 0.000 0.195 44 G C -0.106 174.826 174.900 0.055 0.000 1.034 44 G CA 1.079 46.190 45.100 0.018 0.000 0.807 44 G HN 1.173 nan 8.290 nan 0.000 0.469 45 E N -0.758 119.469 120.200 0.045 0.000 2.381 45 E HA 0.589 4.939 4.350 -0.000 0.000 0.281 45 E C -0.767 175.851 176.600 0.030 0.000 1.151 45 E CA 0.040 56.471 56.400 0.052 0.000 0.904 45 E CB 0.699 30.445 29.700 0.077 0.000 1.234 45 E HN 1.370 nan 8.360 nan 0.000 0.427 46 A N 1.983 124.818 122.820 0.025 0.000 2.610 46 A HA 0.301 4.621 4.320 -0.000 0.000 0.290 46 A C 0.574 178.166 177.584 0.012 0.000 1.001 46 A CA -0.264 51.782 52.037 0.014 0.000 1.004 46 A CB -0.028 18.977 19.000 0.008 0.000 1.220 46 A HN 0.432 nan 8.150 nan 0.000 0.507 47 K N 0.554 120.965 120.400 0.018 0.000 2.175 47 K HA 0.084 4.404 4.320 -0.000 0.000 0.198 47 K C 0.135 176.736 176.600 0.002 0.000 1.052 47 K CA 0.481 56.773 56.287 0.010 0.000 1.053 47 K CB -0.062 32.445 32.500 0.011 0.000 1.399 47 K HN 0.505 nan 8.250 nan 0.000 0.524 48 E N 0.949 121.147 120.200 -0.003 0.000 2.319 48 E HA 0.045 4.395 4.350 -0.000 0.000 0.268 48 E C -1.000 175.598 176.600 -0.003 0.000 1.050 48 E CA 0.003 56.399 56.400 -0.007 0.000 0.878 48 E CB 1.020 30.711 29.700 -0.015 0.000 1.066 48 E HN 0.377 nan 8.360 nan 0.000 0.406 49 D N 0.812 121.210 120.400 -0.005 0.000 2.957 49 D HA -0.131 4.509 4.640 -0.000 0.000 0.219 49 D C -0.628 175.670 176.300 -0.003 0.000 1.068 49 D CA 0.751 54.748 54.000 -0.004 0.000 0.799 49 D CB -1.006 39.793 40.800 -0.002 0.000 1.078 49 D HN 0.689 nan 8.370 nan 0.000 0.443 50 A N 0.205 123.022 122.820 -0.004 0.000 2.846 50 A HA -0.268 4.051 4.320 -0.000 0.000 0.287 50 A C 0.308 177.890 177.584 -0.003 0.000 1.469 50 A CA 1.015 53.049 52.037 -0.004 0.000 0.757 50 A CB -0.792 18.205 19.000 -0.005 0.000 1.033 50 A HN 0.300 nan 8.150 nan 0.000 0.516 51 R N 0.460 120.959 120.500 -0.001 0.000 2.419 51 R HA 0.284 4.624 4.340 -0.000 0.000 0.305 51 R C 1.266 177.565 176.300 -0.001 0.000 1.242 51 R CA -0.277 55.823 56.100 0.000 0.000 1.105 51 R CB -0.086 30.216 30.300 0.005 0.000 1.116 51 R HN 0.582 nan 8.270 nan 0.000 0.523 52 I N 1.307 121.875 120.570 -0.003 0.000 2.185 52 I HA -0.131 4.039 4.170 -0.000 0.000 0.235 52 I C 1.323 177.437 176.117 -0.006 0.000 1.069 52 I CA 0.424 61.721 61.300 -0.005 0.000 1.354 52 I CB -0.526 37.469 38.000 -0.007 0.000 1.093 52 I HN 0.357 nan 8.210 nan 0.000 0.411 53 L N 1.121 122.340 121.223 -0.007 0.000 3.598 53 L HA -0.197 4.143 4.340 -0.000 0.000 0.422 53 L C 0.815 177.678 176.870 -0.012 0.000 1.262 53 L CA 0.579 55.414 54.840 -0.008 0.000 0.889 53 L CB -2.066 39.991 42.059 -0.003 0.000 1.857 53 L HN 0.533 nan 8.230 nan 0.000 0.858 54 E N -1.206 118.986 120.200 -0.014 0.000 2.526 54 E HA 0.028 4.378 4.350 -0.000 0.000 0.208 54 E C 1.662 178.249 176.600 -0.021 0.000 0.997 54 E CA -0.351 56.038 56.400 -0.019 0.000 0.961 54 E CB 0.810 30.500 29.700 -0.017 0.000 1.030 54 E HN 0.299 nan 8.360 nan 0.000 0.483 55 K N 1.561 121.950 120.400 -0.019 0.000 2.076 55 K HA 0.053 4.373 4.320 -0.000 0.000 0.204 55 K C 1.932 178.518 176.600 -0.023 0.000 1.051 55 K CA 0.947 57.222 56.287 -0.020 0.000 0.949 55 K CB 0.022 32.512 32.500 -0.017 0.000 0.726 55 K HN 0.082 nan 8.250 nan 0.000 0.443 56 A N 1.047 123.855 122.820 -0.021 0.000 2.076 56 A HA -0.078 4.242 4.320 -0.000 0.000 0.220 56 A C 2.208 179.771 177.584 -0.035 0.000 1.160 56 A CA 1.819 53.843 52.037 -0.022 0.000 0.653 56 A CB -0.413 18.578 19.000 -0.015 0.000 0.801 56 A HN 0.412 nan 8.150 nan 0.000 0.455 57 A N 0.433 123.232 122.820 -0.036 0.000 1.826 57 A HA -0.086 4.234 4.320 -0.000 0.000 0.214 57 A C 2.115 179.666 177.584 -0.055 0.000 1.212 57 A CA 1.624 53.634 52.037 -0.045 0.000 0.605 57 A CB -0.760 18.218 19.000 -0.037 0.000 0.861 57 A HN 0.626 nan 8.150 nan 0.000 0.447 58 Q N -0.013 119.761 119.800 -0.044 0.000 2.291 58 Q HA -0.092 4.248 4.340 -0.000 0.000 0.205 58 Q C 1.599 177.569 176.000 -0.051 0.000 0.970 58 Q CA 1.784 57.560 55.803 -0.046 0.000 0.876 58 Q CB -0.463 28.255 28.738 -0.033 0.000 0.935 58 Q HN 0.768 nan 8.270 nan 0.000 0.455 59 E N 0.422 120.593 120.200 -0.047 0.000 2.038 59 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 59 E C 1.802 178.352 176.600 -0.084 0.000 1.000 59 E CA 1.264 57.636 56.400 -0.048 0.000 0.803 59 E CB -0.157 29.523 29.700 -0.033 0.000 0.750 59 E HN 0.466 nan 8.360 nan 0.000 0.448 60 L N 0.691 121.852 121.223 -0.103 0.000 2.131 60 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 60 L C 2.142 178.898 176.870 -0.190 0.000 1.092 60 L CA 2.025 56.765 54.840 -0.167 0.000 0.759 60 L CB -1.112 40.862 42.059 -0.142 0.000 0.903 60 L HN 0.146 nan 8.230 nan 0.000 0.435 61 A N -0.796 121.946 122.820 -0.130 0.000 2.172 61 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 61 A C 2.017 179.540 177.584 -0.101 0.000 1.154 61 A CA 1.004 52.972 52.037 -0.114 0.000 0.701 61 A CB -0.253 18.700 19.000 -0.078 0.000 0.789 61 A HN 0.478 nan 8.150 nan 0.000 0.465 62 L N -1.043 120.120 121.223 -0.100 0.000 2.316 62 L HA 0.125 4.465 4.340 -0.000 0.000 0.207 62 L C 1.985 178.795 176.870 -0.101 0.000 1.070 62 L CA 1.017 55.816 54.840 -0.070 0.000 0.820 62 L CB -0.434 41.603 42.059 -0.037 0.000 0.992 62 L HN 0.559 nan 8.230 nan 0.000 0.466 63 I N -3.915 116.529 120.570 -0.211 0.000 3.456 63 I HA -0.002 4.168 4.170 -0.000 0.000 0.291 63 I C 1.436 177.289 176.117 -0.440 0.000 1.307 63 I CA 1.210 62.253 61.300 -0.428 0.000 1.333 63 I CB -0.352 37.131 38.000 -0.862 0.000 1.032 63 I HN 0.173 nan 8.210 nan 0.000 0.506 64 T N -1.420 112.961 114.554 -0.288 0.000 3.467 64 T HA 0.505 4.855 4.350 -0.000 0.000 0.258 64 T C 1.240 175.860 174.700 -0.132 0.000 0.999 64 T CA 0.724 62.630 62.100 -0.323 0.000 1.148 64 T CB -0.029 68.577 68.868 -0.437 0.000 1.186 64 T HN 0.456 nan 8.240 nan 0.000 0.401 65 G N 0.839 109.574 108.800 -0.107 0.000 2.428 65 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.199 65 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.199 65 G C 0.007 174.873 174.900 -0.056 0.000 1.005 65 G CA 0.038 45.108 45.100 -0.050 0.000 0.671 65 G HN 0.632 nan 8.290 nan 0.000 0.485 66 Q N 0.077 119.826 119.800 -0.084 0.000 2.297 66 Q HA 0.623 4.963 4.340 -0.000 0.000 0.269 66 Q C -0.949 175.000 176.000 -0.085 0.000 1.051 66 Q CA -0.934 54.826 55.803 -0.072 0.000 0.869 66 Q CB 1.211 29.907 28.738 -0.070 0.000 1.346 66 Q HN 0.188 nan 8.270 nan 0.000 0.457 67 K N 1.907 122.268 120.400 -0.066 0.000 2.267 67 K HA 0.303 4.623 4.320 -0.000 0.000 0.282 67 K C -2.437 174.124 176.600 -0.065 0.000 1.078 67 K CA -1.548 54.702 56.287 -0.062 0.000 0.903 67 K CB -0.169 32.304 32.500 -0.045 0.000 1.111 67 K HN 0.250 nan 8.250 nan 0.000 0.475 68 P HA -0.080 nan 4.420 nan 0.000 0.267 68 P C -0.814 176.454 177.300 -0.054 0.000 1.195 68 P CA -0.160 62.896 63.100 -0.074 0.000 0.773 68 P CB 0.517 32.172 31.700 -0.076 0.000 0.837 69 A N 2.259 125.049 122.820 -0.050 0.000 2.288 69 A HA 0.429 4.749 4.320 -0.000 0.000 0.320 69 A C -0.177 177.387 177.584 -0.033 0.000 1.217 69 A CA -0.751 51.263 52.037 -0.038 0.000 0.840 69 A CB 0.703 19.682 19.000 -0.035 0.000 1.179 69 A HN 0.320 nan 8.150 nan 0.000 0.504 70 V N 3.891 123.789 119.914 -0.027 0.000 2.381 70 V HA 0.120 4.240 4.120 -0.000 0.000 0.257 70 V C 0.852 176.935 176.094 -0.019 0.000 1.057 70 V CA -0.044 62.243 62.300 -0.022 0.000 1.013 70 V CB -0.416 31.396 31.823 -0.019 0.000 1.069 70 V HN 0.927 nan 8.190 nan 0.000 0.484 71 T N 6.415 120.958 114.554 -0.019 0.000 2.855 71 T HA 0.330 4.680 4.350 -0.000 0.000 0.314 71 T C 0.281 174.974 174.700 -0.011 0.000 1.077 71 T CA -0.074 62.017 62.100 -0.015 0.000 1.095 71 T CB 0.440 69.299 68.868 -0.016 0.000 0.987 71 T HN 0.643 nan 8.240 nan 0.000 0.546 72 R N 0.198 120.693 120.500 -0.009 0.000 2.744 72 R HA 0.610 4.950 4.340 -0.000 0.000 0.279 72 R C -0.611 175.688 176.300 -0.003 0.000 0.977 72 R CA -0.982 55.115 56.100 -0.005 0.000 0.906 72 R CB 1.875 32.172 30.300 -0.005 0.000 1.197 72 R HN 0.724 nan 8.270 nan 0.000 0.463 73 A N 2.227 125.047 122.820 0.001 0.000 2.520 73 A HA 0.069 4.389 4.320 -0.000 0.000 0.245 73 A C 0.539 178.124 177.584 0.002 0.000 1.072 73 A CA 0.277 52.316 52.037 0.003 0.000 0.761 73 A CB 0.325 19.331 19.000 0.009 0.000 1.004 73 A HN 0.804 nan 8.150 nan 0.000 0.499 74 K N 1.718 122.119 120.400 0.001 0.000 2.063 74 K HA 0.046 4.366 4.320 -0.000 0.000 0.204 74 K C 0.628 177.230 176.600 0.002 0.000 1.039 74 K CA 0.889 57.176 56.287 0.000 0.000 0.957 74 K CB -0.020 32.480 32.500 -0.001 0.000 0.764 74 K HN 0.692 nan 8.250 nan 0.000 0.447 75 K N 0.735 121.137 120.400 0.004 0.000 2.502 75 K HA 0.252 4.572 4.320 -0.000 0.000 0.252 75 K C -0.436 176.170 176.600 0.010 0.000 1.043 75 K CA -0.641 55.650 56.287 0.006 0.000 0.999 75 K CB 1.630 34.134 32.500 0.007 0.000 1.343 75 K HN 0.025 nan 8.250 nan 0.000 0.513 76 S N 0.850 116.558 115.700 0.012 0.000 2.566 76 S HA 0.358 4.828 4.470 -0.000 0.000 0.324 76 S C -0.205 174.410 174.600 0.024 0.000 1.081 76 S CA -0.862 57.348 58.200 0.017 0.000 1.105 76 S CB 0.347 63.554 63.200 0.012 0.000 0.981 76 S HN 0.334 nan 8.310 nan 0.000 0.464 77 I N 3.871 124.463 120.570 0.036 0.000 2.347 77 I HA 0.137 4.307 4.170 -0.000 0.000 0.294 77 I C 1.598 177.749 176.117 0.057 0.000 1.090 77 I CA 0.152 61.483 61.300 0.052 0.000 1.314 77 I CB 0.615 38.660 38.000 0.075 0.000 1.423 77 I HN 0.890 nan 8.210 nan 0.000 0.503 78 S N 5.739 121.464 115.700 0.043 0.000 2.344 78 S HA -0.176 4.294 4.470 -0.000 0.000 0.217 78 S C 1.543 176.170 174.600 0.046 0.000 1.033 78 S CA 1.690 59.909 58.200 0.031 0.000 1.017 78 S CB 0.023 63.236 63.200 0.022 0.000 0.941 78 S HN 0.727 nan 8.310 nan 0.000 0.430 79 N N -0.007 118.735 118.700 0.071 0.000 2.322 79 N HA -0.028 4.712 4.740 -0.000 0.000 0.189 79 N C -0.299 175.324 175.510 0.188 0.000 1.012 79 N CA 0.855 53.968 53.050 0.104 0.000 0.880 79 N CB -0.158 38.396 38.487 0.111 0.000 0.967 79 N HN 0.407 nan 8.380 nan 0.000 0.439 80 F N 0.429 120.378 119.950 -0.002 0.000 3.034 80 F HA 0.247 4.774 4.527 -0.000 0.000 0.371 80 F C 0.184 175.982 175.800 -0.003 0.000 1.233 80 F CA -0.907 57.091 58.000 -0.002 0.000 1.134 80 F CB 0.665 39.664 39.000 -0.002 0.000 1.495 80 F HN -0.225 nan 8.300 nan 0.000 0.563 81 K N 2.125 122.463 120.400 -0.103 0.000 2.404 81 K HA -0.267 4.053 4.320 -0.000 0.000 0.130 81 K C -0.196 176.420 176.600 0.026 0.000 1.402 81 K CA 1.225 57.476 56.287 -0.061 0.000 0.717 81 K CB -0.781 31.655 32.500 -0.106 0.000 0.512 81 K HN 0.576 nan 8.250 nan 0.000 1.009 82 L N 1.460 122.701 121.223 0.030 0.000 3.590 82 L HA -0.278 4.062 4.340 -0.000 0.000 0.446 82 L C 0.790 177.680 176.870 0.034 0.000 1.201 82 L CA 1.043 55.902 54.840 0.031 0.000 0.725 82 L CB -0.385 41.698 42.059 0.040 0.000 0.957 82 L HN 0.463 nan 8.230 nan 0.000 0.798 83 R N 1.531 122.043 120.500 0.021 0.000 2.844 83 R HA 0.475 4.815 4.340 -0.000 0.000 0.264 83 R C 0.142 176.449 176.300 0.012 0.000 1.077 83 R CA -0.846 55.265 56.100 0.018 0.000 0.953 83 R CB 0.980 31.289 30.300 0.014 0.000 1.272 83 R HN 0.496 nan 8.270 nan 0.000 0.447 84 K N -1.263 119.142 120.400 0.009 0.000 7.382 84 K HA -0.268 4.052 4.320 -0.000 0.000 0.476 84 K C 0.567 177.169 176.600 0.004 0.000 0.371 84 K CA 1.678 57.968 56.287 0.005 0.000 1.942 84 K CB -1.179 31.323 32.500 0.003 0.000 0.717 84 K HN 0.811 nan 8.250 nan 0.000 0.835 85 G N -2.086 106.717 108.800 0.004 0.000 2.588 85 G HA2 0.528 4.488 3.960 -0.000 0.000 0.281 85 G HA3 0.528 4.488 3.960 -0.000 0.000 0.281 85 G C -0.060 174.842 174.900 0.003 0.000 1.223 85 G CA -0.070 45.032 45.100 0.002 0.000 0.871 85 G HN 0.120 nan 8.290 nan 0.000 0.492 86 M N -0.863 118.738 119.600 0.001 0.000 7.319 86 M HA -0.249 4.231 4.480 -0.000 0.000 0.297 86 M C -1.149 175.153 176.300 0.003 0.000 0.480 86 M CA 1.803 57.104 55.300 0.001 0.000 1.311 86 M CB -3.173 29.428 32.600 0.001 0.000 0.421 86 M HN 0.549 nan 8.290 nan 0.000 0.598 87 P HA -0.142 nan 4.420 nan 0.000 0.297 87 P C -0.566 176.737 177.300 0.005 0.000 1.931 87 P CA 1.506 64.612 63.100 0.010 0.000 1.738 87 P CB 0.020 31.730 31.700 0.018 0.000 0.295 88 I N -2.642 117.931 120.570 0.005 0.000 3.004 88 I HA 0.533 4.703 4.170 -0.000 0.000 0.305 88 I C 0.290 176.404 176.117 -0.004 0.000 1.312 88 I CA 0.090 61.389 61.300 -0.002 0.000 0.992 88 I CB 2.399 40.398 38.000 -0.002 0.000 1.282 88 I HN 0.557 nan 8.210 nan 0.000 0.449 89 G N 3.998 112.791 108.800 -0.011 0.000 5.310 89 G HA2 0.216 4.176 3.960 -0.000 0.000 0.203 89 G HA3 0.216 4.176 3.960 -0.000 0.000 0.203 89 G C -0.613 174.274 174.900 -0.021 0.000 0.800 89 G CA -0.414 44.677 45.100 -0.014 0.000 0.754 89 G HN 0.307 nan 8.290 nan 0.000 0.308 90 L N 1.388 122.596 121.223 -0.025 0.000 3.574 90 L HA -0.108 4.232 4.340 -0.000 0.000 0.416 90 L C 0.773 177.618 176.870 -0.042 0.000 1.112 90 L CA 1.012 55.831 54.840 -0.035 0.000 0.745 90 L CB -0.084 41.950 42.059 -0.040 0.000 1.110 90 L HN 0.375 nan 8.230 nan 0.000 0.747 91 R N 3.823 124.296 120.500 -0.046 0.000 2.502 91 R HA 0.613 4.953 4.340 -0.000 0.000 0.298 91 R C -1.798 174.465 176.300 -0.062 0.000 1.018 91 R CA -0.513 55.557 56.100 -0.050 0.000 0.899 91 R CB 1.612 31.889 30.300 -0.038 0.000 1.181 91 R HN 0.351 nan 8.270 nan 0.000 0.444 92 V N 3.580 123.444 119.914 -0.083 0.000 2.667 92 V HA 0.659 4.779 4.120 -0.000 0.000 0.308 92 V C -0.767 175.270 176.094 -0.096 0.000 1.048 92 V CA -0.216 62.026 62.300 -0.096 0.000 0.928 92 V CB 2.431 34.174 31.823 -0.132 0.000 1.004 92 V HN 0.864 nan 8.190 nan 0.000 0.444 93 T N 7.322 121.826 114.554 -0.082 0.000 2.829 93 T HA 0.689 5.039 4.350 -0.000 0.000 0.280 93 T C -0.805 173.848 174.700 -0.078 0.000 0.999 93 T CA -0.314 61.743 62.100 -0.072 0.000 0.983 93 T CB 1.091 69.928 68.868 -0.051 0.000 0.968 93 T HN 0.648 nan 8.240 nan 0.000 0.446 94 L N 2.024 123.200 121.223 -0.078 0.000 2.386 94 L HA 0.811 5.151 4.340 -0.000 0.000 0.271 94 L C -0.279 176.542 176.870 -0.081 0.000 0.993 94 L CA -1.256 53.541 54.840 -0.073 0.000 0.819 94 L CB 1.776 43.789 42.059 -0.077 0.000 1.294 94 L HN 0.396 nan 8.230 nan 0.000 0.414 95 R N 1.378 121.832 120.500 -0.077 0.000 2.836 95 R HA 0.657 4.997 4.340 -0.000 0.000 0.269 95 R C -0.501 175.744 176.300 -0.093 0.000 1.010 95 R CA -1.139 54.897 56.100 -0.107 0.000 0.930 95 R CB 2.314 32.577 30.300 -0.061 0.000 1.218 95 R HN 0.824 nan 8.270 nan 0.000 0.473 96 R N 0.273 120.699 120.500 -0.123 0.000 3.403 96 R HA -0.340 4.000 4.340 -0.000 0.000 0.623 96 R C 0.044 176.417 176.300 0.122 0.000 0.241 96 R CA 1.761 57.873 56.100 0.019 0.000 1.918 96 R CB -1.557 28.829 30.300 0.144 0.000 0.824 96 R HN 0.687 nan 8.270 nan 0.000 0.636 97 D N 0.743 121.313 120.400 0.284 0.000 2.303 97 D HA -0.238 4.402 4.640 -0.000 0.000 0.190 97 D C 2.075 178.504 176.300 0.216 0.000 1.011 97 D CA 2.683 56.858 54.000 0.291 0.000 0.860 97 D CB -0.261 40.643 40.800 0.175 0.000 0.961 97 D HN 0.367 nan 8.370 nan 0.000 0.453 98 R N 0.040 120.611 120.500 0.118 0.000 2.096 98 R HA -0.154 4.186 4.340 -0.000 0.000 0.240 98 R C 2.349 178.710 176.300 0.102 0.000 1.139 98 R CA 1.178 57.330 56.100 0.087 0.000 0.952 98 R CB -1.213 29.107 30.300 0.032 0.000 0.854 98 R HN 0.436 nan 8.270 nan 0.000 0.436 99 M N -0.404 119.211 119.600 0.025 0.000 2.126 99 M HA -0.203 4.277 4.480 -0.000 0.000 0.259 99 M C 1.921 178.282 176.300 0.102 0.000 1.073 99 M CA 1.948 57.238 55.300 -0.017 0.000 1.103 99 M CB -0.429 32.010 32.600 -0.269 0.000 1.284 99 M HN 0.101 nan 8.290 nan 0.000 0.420 100 W N 0.707 122.084 121.300 0.128 0.000 2.289 100 W HA -0.325 4.335 4.660 -0.000 0.000 0.331 100 W C 2.407 178.993 176.519 0.112 0.000 1.283 100 W CA 1.608 59.019 57.345 0.110 0.000 1.252 100 W CB -0.728 28.783 29.460 0.084 0.000 1.153 100 W HN 0.353 nan 8.180 nan 0.000 0.467 101 I N -0.161 120.631 120.570 0.371 0.000 2.145 101 I HA -0.404 3.766 4.170 -0.000 0.000 0.244 101 I C 2.426 178.687 176.117 0.241 0.000 1.075 101 I CA 2.066 63.516 61.300 0.250 0.000 1.332 101 I CB -0.521 37.597 38.000 0.196 0.000 1.033 101 I HN 0.110 nan 8.210 nan 0.000 0.410 102 F N 1.051 121.077 119.950 0.127 0.000 2.171 102 F HA -0.225 4.302 4.527 -0.000 0.000 0.300 102 F C 2.093 177.984 175.800 0.152 0.000 1.090 102 F CA 1.549 59.620 58.000 0.119 0.000 1.293 102 F CB -0.147 38.898 39.000 0.074 0.000 1.013 102 F HN -0.014 nan 8.300 nan 0.000 0.486 103 L N 0.264 121.442 121.223 -0.075 0.000 2.046 103 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 103 L C 2.457 179.263 176.870 -0.107 0.000 1.077 103 L CA 1.700 56.453 54.840 -0.145 0.000 0.747 103 L CB -0.710 41.448 42.059 0.165 0.000 0.896 103 L HN 0.187 nan 8.230 nan 0.000 0.432 104 E N 0.967 121.187 120.200 0.034 0.000 2.033 104 E HA -0.252 4.098 4.350 -0.000 0.000 0.199 104 E C 1.716 178.282 176.600 -0.057 0.000 1.011 104 E CA 1.668 58.079 56.400 0.018 0.000 0.815 104 E CB 0.039 29.780 29.700 0.069 0.000 0.755 104 E HN 0.291 nan 8.360 nan 0.000 0.451 105 K N -0.384 119.989 120.400 -0.046 0.000 2.458 105 K HA 0.043 4.363 4.320 -0.000 0.000 0.194 105 K C 1.308 177.830 176.600 -0.131 0.000 1.024 105 K CA 0.095 56.357 56.287 -0.041 0.000 1.108 105 K CB 0.294 32.832 32.500 0.063 0.000 0.846 105 K HN 0.160 nan 8.250 nan 0.000 0.518 106 L N -0.532 120.523 121.223 -0.280 0.000 2.388 106 L HA 0.136 4.476 4.340 -0.000 0.000 0.209 106 L C 1.423 178.058 176.870 -0.391 0.000 1.061 106 L CA 1.073 55.662 54.840 -0.418 0.000 0.834 106 L CB 0.157 41.802 42.059 -0.690 0.000 1.029 106 L HN 0.042 nan 8.230 nan 0.000 0.473 107 L N -0.486 120.530 121.223 -0.346 0.000 2.168 107 L HA 0.047 4.387 4.340 -0.000 0.000 0.203 107 L C 1.859 178.568 176.870 -0.270 0.000 1.078 107 L CA 1.029 55.651 54.840 -0.363 0.000 0.780 107 L CB -0.443 41.397 42.059 -0.365 0.000 0.939 107 L HN 0.290 nan 8.230 nan 0.000 0.451 108 N N -1.045 117.538 118.700 -0.195 0.000 2.300 108 N HA -0.091 4.649 4.740 -0.000 0.000 0.179 108 N C 1.427 176.838 175.510 -0.164 0.000 1.016 108 N CA 0.822 53.783 53.050 -0.149 0.000 0.876 108 N CB 0.411 38.841 38.487 -0.095 0.000 0.979 108 N HN 0.035 nan 8.380 nan 0.000 0.432 109 V N -0.468 119.332 119.914 -0.189 0.000 3.240 109 V HA 0.269 4.389 4.120 -0.000 0.000 0.218 109 V C 1.998 177.929 176.094 -0.272 0.000 1.190 109 V CA 0.752 62.941 62.300 -0.186 0.000 1.280 109 V CB -1.018 30.731 31.823 -0.123 0.000 1.244 109 V HN 0.156 nan 8.190 nan 0.000 0.512 110 A N 0.621 123.234 122.820 -0.345 0.000 1.894 110 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 110 A C 2.163 179.469 177.584 -0.462 0.000 1.237 110 A CA 2.683 54.417 52.037 -0.505 0.000 0.660 110 A CB -0.888 17.668 19.000 -0.739 0.000 0.835 110 A HN 0.486 nan 8.150 nan 0.000 0.461 111 L N -0.952 119.975 121.223 -0.493 0.000 2.007 111 L HA -0.080 4.260 4.340 -0.000 0.000 0.205 111 L C -0.346 176.049 176.870 -0.791 0.000 1.073 111 L CA 1.324 55.748 54.840 -0.694 0.000 0.744 111 L CB -1.706 39.920 42.059 -0.720 0.000 0.898 111 L HN 0.208 nan 8.230 nan 0.000 0.435 112 P HA -0.134 nan 4.420 nan 0.000 0.219 112 P C -0.214 176.903 177.300 -0.304 0.000 1.144 112 P CA 1.477 64.335 63.100 -0.404 0.000 0.806 112 P CB 0.146 31.696 31.700 -0.251 0.000 0.771 113 R N -1.689 118.697 120.500 -0.191 0.000 2.629 113 R HA 0.327 4.667 4.340 -0.000 0.000 0.266 113 R C -0.726 175.469 176.300 -0.175 0.000 1.051 113 R CA -0.855 55.120 56.100 -0.208 0.000 0.895 113 R CB 1.364 31.577 30.300 -0.145 0.000 1.246 113 R HN -0.234 nan 8.270 nan 0.000 0.459 114 I N 4.148 124.599 120.570 -0.198 0.000 3.257 114 I HA 0.109 4.279 4.170 -0.000 0.000 0.325 114 I C 0.791 176.922 176.117 0.023 0.000 1.287 114 I CA 0.263 61.517 61.300 -0.076 0.000 1.263 114 I CB -1.571 36.419 38.000 -0.016 0.000 1.550 114 I HN 0.709 nan 8.210 nan 0.000 0.505 115 R N 0.706 121.204 120.500 -0.003 0.000 3.596 115 R HA -0.284 4.056 4.340 -0.000 0.000 0.259 115 R C 0.990 177.314 176.300 0.040 0.000 0.674 115 R CA 2.335 58.446 56.100 0.018 0.000 1.213 115 R CB -1.164 29.156 30.300 0.032 0.000 0.823 115 R HN 0.372 nan 8.270 nan 0.000 0.604 116 D N -0.254 120.191 120.400 0.075 0.000 2.435 116 D HA 0.161 4.801 4.640 -0.000 0.000 0.257 116 D C 0.334 176.754 176.300 0.199 0.000 1.290 116 D CA 0.782 54.837 54.000 0.093 0.000 0.994 116 D CB -0.009 40.828 40.800 0.062 0.000 1.014 116 D HN 0.223 nan 8.370 nan 0.000 0.378 117 F N 0.884 120.822 119.950 -0.020 0.000 2.121 117 F HA -0.265 4.262 4.527 -0.000 0.000 0.470 117 F C 0.733 176.522 175.800 -0.018 0.000 1.232 117 F CA -0.089 57.896 58.000 -0.024 0.000 1.518 117 F CB 0.088 39.061 39.000 -0.044 0.000 2.410 117 F HN -0.033 nan 8.300 nan 0.000 0.729 118 R N 3.096 123.432 120.500 -0.274 0.000 2.105 118 R HA 0.413 4.753 4.340 -0.000 0.000 0.214 118 R C 1.304 177.409 176.300 -0.326 0.000 1.091 118 R CA 0.647 56.645 56.100 -0.170 0.000 1.007 118 R CB 0.326 30.554 30.300 -0.119 0.000 0.912 118 R HN 0.780 nan 8.270 nan 0.000 0.450 119 G N -0.330 107.987 108.800 -0.805 0.000 2.726 119 G HA2 0.429 4.389 3.960 -0.000 0.000 0.198 119 G HA3 0.429 4.389 3.960 -0.000 0.000 0.198 119 G C -1.736 172.602 174.900 -0.938 0.000 1.195 119 G CA -0.723 43.948 45.100 -0.714 0.000 0.951 119 G HN -0.034 nan 8.290 nan 0.000 0.532 120 L N 1.306 122.301 121.223 -0.380 0.000 2.385 120 L HA 0.423 4.763 4.340 -0.000 0.000 0.273 120 L C -0.181 176.705 176.870 0.027 0.000 0.990 120 L CA -0.947 53.765 54.840 -0.214 0.000 0.821 120 L CB 2.092 44.004 42.059 -0.246 0.000 1.279 120 L HN 0.548 nan 8.230 nan 0.000 0.412 121 N N 5.403 124.155 118.700 0.087 0.000 2.394 121 N HA -0.010 4.730 4.740 -0.000 0.000 0.277 121 N C -1.913 173.822 175.510 0.374 0.000 1.346 121 N CA -0.595 52.559 53.050 0.174 0.000 0.910 121 N CB 0.910 39.460 38.487 0.105 0.000 1.201 121 N HN 0.353 nan 8.380 nan 0.000 0.488 122 P HA 0.088 nan 4.420 nan 0.000 0.261 122 P C -0.522 177.015 177.300 0.394 0.000 1.650 122 P CA 0.444 63.873 63.100 0.548 0.000 0.846 122 P CB -0.496 31.399 31.700 0.324 0.000 1.758 123 N N -1.408 117.505 118.700 0.355 0.000 2.167 123 N HA 0.101 4.841 4.740 -0.000 0.000 0.234 123 N C 1.113 176.751 175.510 0.214 0.000 1.312 123 N CA -0.003 53.206 53.050 0.264 0.000 0.861 123 N CB 0.589 39.168 38.487 0.153 0.000 1.217 123 N HN -0.138 nan 8.380 nan 0.000 0.504 124 S N -0.206 115.612 115.700 0.197 0.000 2.425 124 S HA 0.020 4.490 4.470 -0.000 0.000 0.225 124 S C 1.130 175.686 174.600 -0.075 0.000 1.024 124 S CA 0.663 58.804 58.200 -0.098 0.000 0.951 124 S CB -0.115 62.746 63.200 -0.565 0.000 0.796 124 S HN 0.276 nan 8.310 nan 0.000 0.498 125 F N 1.844 122.007 119.950 0.354 0.000 2.046 125 F HA -0.067 4.460 4.527 -0.000 0.000 0.297 125 F C 1.709 177.572 175.800 0.105 0.000 1.123 125 F CA 0.949 59.085 58.000 0.228 0.000 1.199 125 F CB -0.923 38.195 39.000 0.196 0.000 0.972 125 F HN 0.137 nan 8.300 nan 0.000 0.474 126 D N -1.232 119.395 120.400 0.378 0.000 3.077 126 D HA -0.165 4.475 4.640 -0.000 0.000 0.217 126 D C 1.107 177.489 176.300 0.137 0.000 1.162 126 D CA 1.438 55.556 54.000 0.198 0.000 0.943 126 D CB -1.160 39.711 40.800 0.118 0.000 1.122 126 D HN 0.696 nan 8.370 nan 0.000 0.413 127 G N -1.076 107.818 108.800 0.156 0.000 3.047 127 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.203 127 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.203 127 G C -0.097 174.855 174.900 0.087 0.000 1.444 127 G CA -0.087 45.059 45.100 0.077 0.000 1.020 127 G HN 0.341 nan 8.290 nan 0.000 0.563 128 R N 2.914 123.468 120.500 0.090 0.000 2.976 128 R HA 0.254 4.594 4.340 -0.000 0.000 0.354 128 R C 1.338 177.705 176.300 0.111 0.000 0.794 128 R CA 0.447 56.593 56.100 0.077 0.000 1.085 128 R CB -1.160 29.177 30.300 0.062 0.000 0.896 128 R HN 1.077 nan 8.270 nan 0.000 0.393 129 G N 3.918 112.769 108.800 0.085 0.000 2.552 129 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.228 129 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.228 129 G C 0.033 175.019 174.900 0.144 0.000 1.150 129 G CA -0.070 45.090 45.100 0.100 0.000 0.857 129 G HN 0.876 nan 8.290 nan 0.000 0.512 130 N N -1.292 117.528 118.700 0.200 0.000 5.558 130 N HA -0.206 4.534 4.740 -0.000 0.000 0.377 130 N C -0.991 174.677 175.510 0.263 0.000 1.295 130 N CA 0.839 54.016 53.050 0.211 0.000 2.509 130 N CB -0.491 38.061 38.487 0.110 0.000 0.579 130 N HN 0.878 nan 8.380 nan 0.000 0.690 131 Y N 0.444 120.752 120.300 0.013 0.000 2.576 131 Y HA 0.605 5.155 4.550 -0.000 0.000 0.346 131 Y C -0.953 174.879 175.900 -0.115 0.000 1.018 131 Y CA -0.740 57.250 58.100 -0.183 0.000 1.050 131 Y CB 1.716 39.920 38.460 -0.427 0.000 1.280 131 Y HN 0.592 nan 8.280 nan 0.000 0.474 132 N N 3.053 121.199 118.700 -0.922 0.000 2.324 132 N HA 0.535 5.275 4.740 -0.000 0.000 0.285 132 N C -2.196 172.869 175.510 -0.741 0.000 1.076 132 N CA -0.374 52.334 53.050 -0.570 0.000 0.864 132 N CB 2.442 40.741 38.487 -0.314 0.000 1.632 132 N HN 0.653 nan 8.380 nan 0.000 0.478 133 L N -1.223 119.837 121.223 -0.272 0.000 2.424 133 L HA 1.001 5.341 4.340 -0.000 0.000 0.258 133 L C -0.125 176.746 176.870 0.002 0.000 0.995 133 L CA -0.892 53.883 54.840 -0.108 0.000 0.821 133 L CB 1.805 43.942 42.059 0.130 0.000 1.383 133 L HN 0.441 nan 8.230 nan 0.000 0.410 134 G N 1.670 110.480 108.800 0.016 0.000 2.617 134 G HA2 0.674 4.634 3.960 -0.000 0.000 0.306 134 G HA3 0.674 4.634 3.960 -0.000 0.000 0.306 134 G C -1.469 173.469 174.900 0.062 0.000 1.360 134 G CA -0.654 44.470 45.100 0.039 0.000 0.983 134 G HN 0.509 nan 8.290 nan 0.000 0.496 135 L N 1.549 122.822 121.223 0.084 0.000 2.379 135 L HA 0.534 4.874 4.340 -0.000 0.000 0.269 135 L C 1.759 178.670 176.870 0.068 0.000 1.084 135 L CA -0.667 54.224 54.840 0.086 0.000 0.802 135 L CB 1.320 43.452 42.059 0.121 0.000 1.175 135 L HN 0.502 nan 8.230 nan 0.000 0.448 136 R N 0.521 121.056 120.500 0.060 0.000 2.090 136 R HA 0.169 4.509 4.340 -0.000 0.000 0.219 136 R C 0.101 176.436 176.300 0.058 0.000 1.100 136 R CA 0.623 56.753 56.100 0.050 0.000 0.991 136 R CB 0.282 30.608 30.300 0.043 0.000 0.893 136 R HN 0.704 nan 8.270 nan 0.000 0.443 137 E N -0.082 120.157 120.200 0.065 0.000 2.664 137 E HA 0.117 4.467 4.350 -0.000 0.000 0.245 137 E C 0.790 177.462 176.600 0.121 0.000 1.016 137 E CA -0.394 56.052 56.400 0.077 0.000 0.963 137 E CB 0.856 30.594 29.700 0.063 0.000 1.360 137 E HN 0.055 nan 8.360 nan 0.000 0.472 138 Q N -0.228 119.658 119.800 0.142 0.000 2.181 138 Q HA -0.009 4.331 4.340 -0.000 0.000 0.244 138 Q C 1.590 177.751 176.000 0.268 0.000 0.745 138 Q CA 0.231 56.178 55.803 0.241 0.000 0.934 138 Q CB -0.168 28.666 28.738 0.160 0.000 1.220 138 Q HN 0.429 nan 8.270 nan 0.000 0.478 139 L N 1.255 122.576 121.223 0.162 0.000 2.450 139 L HA 0.086 4.426 4.340 -0.000 0.000 0.224 139 L C 2.061 178.998 176.870 0.110 0.000 1.149 139 L CA 1.127 56.056 54.840 0.147 0.000 0.816 139 L CB -1.234 40.909 42.059 0.141 0.000 0.932 139 L HN 0.394 nan 8.230 nan 0.000 0.449 140 I N -3.834 116.763 120.570 0.044 0.000 3.551 140 I HA 0.174 4.344 4.170 -0.000 0.000 0.307 140 I C -0.312 175.618 176.117 -0.312 0.000 1.215 140 I CA 0.110 61.331 61.300 -0.133 0.000 1.195 140 I CB -0.920 36.953 38.000 -0.213 0.000 0.998 140 I HN -0.025 nan 8.210 nan 0.000 0.510 141 F N 1.949 121.915 119.950 0.028 0.000 2.546 141 F HA 0.490 5.017 4.527 -0.000 0.000 0.320 141 F C -1.468 174.349 175.800 0.028 0.000 1.076 141 F CA -2.217 55.805 58.000 0.037 0.000 0.928 141 F CB 1.469 40.515 39.000 0.077 0.000 1.189 141 F HN -0.222 nan 8.300 nan 0.000 0.465 142 P HA -0.116 nan 4.420 nan 0.000 0.223 142 P C 0.524 177.897 177.300 0.121 0.000 1.151 142 P CA 1.360 64.532 63.100 0.121 0.000 0.787 142 P CB 0.288 32.045 31.700 0.094 0.000 0.788 143 E N -0.796 119.498 120.200 0.156 0.000 2.299 143 E HA 0.011 4.361 4.350 -0.000 0.000 0.193 143 E C 0.953 177.603 176.600 0.084 0.000 0.998 143 E CA 0.218 56.677 56.400 0.098 0.000 0.851 143 E CB -0.108 29.634 29.700 0.071 0.000 0.795 143 E HN 0.288 nan 8.360 nan 0.000 0.492 144 I N 1.539 122.181 120.570 0.119 0.000 2.603 144 I HA 0.129 4.299 4.170 -0.000 0.000 0.300 144 I C 0.387 176.566 176.117 0.103 0.000 1.017 144 I CA -0.625 60.733 61.300 0.097 0.000 1.098 144 I CB 1.912 39.972 38.000 0.100 0.000 1.279 144 I HN -0.028 nan 8.210 nan 0.000 0.437 145 T N 3.127 117.733 114.554 0.087 0.000 2.861 145 T HA 0.266 4.615 4.350 -0.000 0.000 0.265 145 T C 0.352 175.143 174.700 0.152 0.000 1.104 145 T CA 0.335 62.499 62.100 0.107 0.000 0.987 145 T CB 0.201 69.122 68.868 0.088 0.000 2.051 145 T HN 0.556 nan 8.240 nan 0.000 0.570 146 Y N 0.663 120.976 120.300 0.022 0.000 2.512 146 Y HA 0.215 4.765 4.550 -0.000 0.000 0.268 146 Y C 1.335 177.244 175.900 0.016 0.000 1.102 146 Y CA 0.485 58.596 58.100 0.019 0.000 1.261 146 Y CB 0.384 38.852 38.460 0.014 0.000 1.250 146 Y HN 0.666 nan 8.280 nan 0.000 0.506 147 D N -0.371 120.053 120.400 0.041 0.000 2.328 147 D HA 0.014 4.654 4.640 -0.000 0.000 0.221 147 D C 1.422 177.693 176.300 -0.047 0.000 1.072 147 D CA 0.439 54.421 54.000 -0.030 0.000 0.850 147 D CB 0.109 40.941 40.800 0.054 0.000 0.922 147 D HN 0.429 nan 8.370 nan 0.000 0.516 148 M N 0.605 120.181 119.600 -0.042 0.000 2.449 148 M HA 0.192 4.672 4.480 -0.000 0.000 0.262 148 M C -0.206 176.060 176.300 -0.057 0.000 1.152 148 M CA -0.019 55.261 55.300 -0.034 0.000 1.104 148 M CB 0.885 33.482 32.600 -0.005 0.000 1.416 148 M HN -0.075 nan 8.290 nan 0.000 0.519 149 V N 0.613 120.472 119.914 -0.091 0.000 2.607 149 V HA 0.441 4.561 4.120 -0.000 0.000 0.289 149 V C 0.102 176.101 176.094 -0.158 0.000 1.053 149 V CA 0.039 62.279 62.300 -0.101 0.000 0.996 149 V CB 0.856 32.630 31.823 -0.081 0.000 0.995 149 V HN 0.571 nan 8.190 nan 0.000 0.476 150 D N 3.476 123.815 120.400 -0.103 0.000 2.526 150 D HA 0.246 4.886 4.640 -0.000 0.000 0.293 150 D C 0.707 176.967 176.300 -0.067 0.000 1.081 150 D CA 0.774 54.715 54.000 -0.098 0.000 0.924 150 D CB 0.923 41.684 40.800 -0.065 0.000 1.498 150 D HN 0.908 nan 8.370 nan 0.000 0.497 151 A N 1.672 124.468 122.820 -0.041 0.000 2.310 151 A HA 0.536 4.856 4.320 -0.000 0.000 0.304 151 A C -0.245 177.336 177.584 -0.005 0.000 1.231 151 A CA -0.585 51.441 52.037 -0.019 0.000 0.799 151 A CB 0.662 19.656 19.000 -0.010 0.000 1.162 151 A HN 0.221 nan 8.150 nan 0.000 0.486 152 L N 2.370 123.596 121.223 0.005 0.000 2.485 152 L HA 0.374 4.714 4.340 -0.000 0.000 0.275 152 L C 0.861 177.747 176.870 0.025 0.000 1.207 152 L CA 0.419 55.273 54.840 0.023 0.000 0.855 152 L CB 0.400 42.479 42.059 0.034 0.000 1.114 152 L HN 0.859 nan 8.230 nan 0.000 0.485 153 R N 2.442 122.963 120.500 0.035 0.000 4.635 153 R HA 0.143 4.483 4.340 -0.000 0.000 0.305 153 R C -0.879 175.449 176.300 0.047 0.000 0.882 153 R CA 0.142 56.262 56.100 0.033 0.000 1.298 153 R CB -0.320 29.993 30.300 0.021 0.000 1.324 153 R HN 0.754 nan 8.270 nan 0.000 0.544 154 G N 2.469 111.302 108.800 0.055 0.000 2.882 154 G HA2 0.742 4.702 3.960 -0.000 0.000 0.164 154 G HA3 0.742 4.702 3.960 -0.000 0.000 0.164 154 G C -0.351 174.587 174.900 0.063 0.000 1.429 154 G CA 0.100 45.247 45.100 0.079 0.000 1.059 154 G HN 0.550 nan 8.290 nan 0.000 0.581 155 M N -1.653 117.993 119.600 0.077 0.000 3.147 155 M HA 0.489 4.969 4.480 -0.000 0.000 0.276 155 M C -2.586 173.753 176.300 0.065 0.000 1.211 155 M CA -1.336 53.997 55.300 0.055 0.000 0.820 155 M CB 1.037 33.663 32.600 0.044 0.000 1.621 155 M HN 0.436 nan 8.290 nan 0.000 0.507 156 D N 0.807 121.233 120.400 0.044 0.000 2.757 156 D HA 0.698 5.338 4.640 -0.000 0.000 0.249 156 D C -0.673 175.653 176.300 0.044 0.000 1.168 156 D CA -0.542 53.483 54.000 0.041 0.000 0.870 156 D CB 1.268 42.072 40.800 0.006 0.000 1.411 156 D HN 1.004 nan 8.370 nan 0.000 0.525 157 I N -1.293 119.325 120.570 0.080 0.000 2.577 157 I HA 0.885 5.055 4.170 -0.000 0.000 0.305 157 I C -0.857 175.300 176.117 0.067 0.000 0.986 157 I CA -1.180 60.180 61.300 0.099 0.000 1.189 157 I CB 1.923 40.051 38.000 0.214 0.000 1.355 157 I HN 0.487 nan 8.210 nan 0.000 0.476 158 A N 5.063 127.919 122.820 0.060 0.000 2.350 158 A HA 0.774 5.094 4.320 -0.000 0.000 0.324 158 A C -1.015 176.615 177.584 0.076 0.000 1.118 158 A CA -0.661 51.399 52.037 0.038 0.000 0.783 158 A CB 1.815 20.819 19.000 0.007 0.000 1.236 158 A HN 0.910 nan 8.150 nan 0.000 0.457 159 V N 3.413 123.378 119.914 0.086 0.000 2.668 159 V HA 0.628 4.748 4.120 -0.000 0.000 0.304 159 V C -1.097 175.046 176.094 0.082 0.000 1.071 159 V CA -0.376 61.985 62.300 0.102 0.000 0.894 159 V CB 1.764 33.688 31.823 0.168 0.000 1.008 159 V HN 0.866 nan 8.190 nan 0.000 0.425 160 V N 4.974 124.913 119.914 0.043 0.000 2.732 160 V HA 0.753 4.873 4.120 -0.000 0.000 0.310 160 V C 0.174 176.289 176.094 0.035 0.000 1.053 160 V CA -0.421 61.902 62.300 0.037 0.000 0.957 160 V CB 2.153 33.983 31.823 0.012 0.000 1.018 160 V HN 0.973 nan 8.190 nan 0.000 0.452 161 T N 0.193 114.776 114.554 0.050 0.000 2.881 161 T HA 0.250 4.599 4.350 -0.000 0.000 0.290 161 T C 0.860 175.583 174.700 0.040 0.000 1.000 161 T CA -0.445 61.685 62.100 0.050 0.000 0.978 161 T CB 1.552 70.465 68.868 0.076 0.000 0.997 161 T HN 0.655 nan 8.240 nan 0.000 0.443 162 T N 1.784 116.360 114.554 0.037 0.000 2.977 162 T HA 0.042 4.392 4.350 -0.000 0.000 0.271 162 T C 1.623 176.343 174.700 0.033 0.000 1.105 162 T CA 1.040 63.164 62.100 0.040 0.000 1.116 162 T CB -0.265 68.636 68.868 0.055 0.000 0.878 162 T HN 0.826 nan 8.240 nan 0.000 0.509 163 A N 1.508 124.348 122.820 0.034 0.000 2.180 163 A HA 0.190 4.510 4.320 -0.000 0.000 0.287 163 A C 1.310 178.905 177.584 0.017 0.000 1.417 163 A CA 0.529 52.579 52.037 0.022 0.000 0.858 163 A CB 0.196 19.205 19.000 0.016 0.000 1.208 163 A HN 0.478 nan 8.150 nan 0.000 0.522 164 E N -2.575 117.623 120.200 -0.002 0.000 3.902 164 E HA 0.079 4.429 4.350 -0.000 0.000 0.247 164 E C 0.289 176.879 176.600 -0.016 0.000 1.284 164 E CA 0.360 56.759 56.400 -0.002 0.000 1.773 164 E CB -0.429 29.269 29.700 -0.003 0.000 1.684 164 E HN 0.781 nan 8.360 nan 0.000 0.762 165 T N 0.806 115.326 114.554 -0.057 0.000 2.856 165 T HA -0.028 4.322 4.350 -0.000 0.000 0.306 165 T C 0.964 175.606 174.700 -0.098 0.000 1.062 165 T CA 0.185 62.237 62.100 -0.079 0.000 1.083 165 T CB 1.062 69.852 68.868 -0.130 0.000 0.984 165 T HN 0.248 nan 8.240 nan 0.000 0.542 166 D N 0.788 121.134 120.400 -0.090 0.000 2.219 166 D HA -0.151 4.489 4.640 -0.000 0.000 0.205 166 D C 1.259 177.357 176.300 -0.336 0.000 0.970 166 D CA 0.974 54.879 54.000 -0.158 0.000 0.851 166 D CB -0.035 40.730 40.800 -0.058 0.000 0.943 166 D HN 0.682 nan 8.370 nan 0.000 0.488 167 E N 1.355 121.397 120.200 -0.265 0.000 2.033 167 E HA -0.198 4.152 4.350 -0.000 0.000 0.199 167 E C 2.093 178.512 176.600 -0.302 0.000 1.011 167 E CA 1.553 57.789 56.400 -0.274 0.000 0.815 167 E CB -0.357 29.196 29.700 -0.245 0.000 0.755 167 E HN 0.534 nan 8.360 nan 0.000 0.451 168 E N -0.059 119.878 120.200 -0.438 0.000 2.396 168 E HA -0.143 4.207 4.350 -0.000 0.000 0.200 168 E C 1.687 178.232 176.600 -0.091 0.000 1.023 168 E CA 0.761 56.917 56.400 -0.406 0.000 0.857 168 E CB -0.073 29.411 29.700 -0.361 0.000 0.775 168 E HN 0.280 nan 8.360 nan 0.000 0.525 169 A N 1.289 123.994 122.820 -0.191 0.000 1.924 169 A HA -0.014 4.306 4.320 -0.000 0.000 0.211 169 A C 2.086 179.432 177.584 -0.397 0.000 1.198 169 A CA 0.640 52.571 52.037 -0.177 0.000 0.657 169 A CB -0.098 18.847 19.000 -0.091 0.000 0.852 169 A HN 0.009 nan 8.150 nan 0.000 0.454 170 R N 0.861 120.904 120.500 -0.762 0.000 2.096 170 R HA -0.081 4.259 4.340 -0.000 0.000 0.240 170 R C 1.904 178.032 176.300 -0.287 0.000 1.139 170 R CA 2.316 57.936 56.100 -0.800 0.000 0.952 170 R CB -0.850 29.032 30.300 -0.697 0.000 0.854 170 R HN 0.373 nan 8.270 nan 0.000 0.436 171 A N -0.212 122.570 122.820 -0.062 0.000 2.123 171 A HA 0.078 4.398 4.320 -0.000 0.000 0.214 171 A C 1.888 179.545 177.584 0.121 0.000 1.152 171 A CA 0.785 52.872 52.037 0.083 0.000 0.728 171 A CB -0.366 18.800 19.000 0.276 0.000 0.814 171 A HN 0.357 nan 8.150 nan 0.000 0.464 172 L N -0.412 120.892 121.223 0.135 0.000 2.095 172 L HA 0.063 4.403 4.340 -0.000 0.000 0.204 172 L C 2.078 179.034 176.870 0.143 0.000 1.080 172 L CA 1.510 56.451 54.840 0.169 0.000 0.759 172 L CB -0.494 41.668 42.059 0.173 0.000 0.914 172 L HN 0.342 nan 8.230 nan 0.000 0.439 173 L N -0.708 120.547 121.223 0.053 0.000 2.007 173 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 173 L C 2.525 179.580 176.870 0.307 0.000 1.073 173 L CA 1.626 56.436 54.840 -0.049 0.000 0.744 173 L CB -0.736 41.065 42.059 -0.429 0.000 0.898 173 L HN 0.354 nan 8.230 nan 0.000 0.435 174 E N 0.567 120.975 120.200 0.347 0.000 2.130 174 E HA -0.252 4.098 4.350 -0.000 0.000 0.196 174 E C 2.382 179.142 176.600 0.267 0.000 0.998 174 E CA 1.083 57.720 56.400 0.395 0.000 0.806 174 E CB -0.028 29.800 29.700 0.214 0.000 0.738 174 E HN 0.393 nan 8.360 nan 0.000 0.459 175 L N 0.212 121.549 121.223 0.190 0.000 2.191 175 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 175 L C 2.010 178.991 176.870 0.185 0.000 1.103 175 L CA 0.715 55.641 54.840 0.144 0.000 0.769 175 L CB -0.068 42.051 42.059 0.101 0.000 0.908 175 L HN 0.273 nan 8.230 nan 0.000 0.438 176 L N -1.015 120.376 121.223 0.279 0.000 2.592 176 L HA 0.191 4.531 4.340 -0.000 0.000 0.227 176 L C 1.003 178.039 176.870 0.278 0.000 1.127 176 L CA 0.406 55.428 54.840 0.302 0.000 0.884 176 L CB 0.115 42.425 42.059 0.418 0.000 1.065 176 L HN 0.369 nan 8.230 nan 0.000 0.457 177 G N -0.153 108.824 108.800 0.296 0.000 2.288 177 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.205 177 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.205 177 G C -0.262 174.737 174.900 0.165 0.000 1.071 177 G CA -0.773 44.443 45.100 0.195 0.000 0.788 177 G HN 0.040 nan 8.290 nan 0.000 0.491 178 F N 2.121 122.140 119.950 0.115 0.000 2.438 178 F HA 0.387 4.914 4.527 -0.000 0.000 0.360 178 F C -1.087 174.631 175.800 -0.136 0.000 1.118 178 F CA -2.320 55.660 58.000 -0.033 0.000 1.164 178 F CB 1.123 40.099 39.000 -0.039 0.000 1.131 178 F HN -0.007 nan 8.300 nan 0.000 0.527 179 P HA -0.000 nan 4.420 nan 0.000 0.263 179 P C -0.922 176.234 177.300 -0.241 0.000 1.195 179 P CA 0.498 63.604 63.100 0.010 0.000 0.762 179 P CB 0.205 32.037 31.700 0.220 0.000 0.799 180 F N 2.064 122.086 119.950 0.120 0.000 2.518 180 F HA 0.377 4.904 4.527 -0.000 0.000 0.323 180 F C 1.353 177.170 175.800 0.027 0.000 1.129 180 F CA -0.889 57.161 58.000 0.082 0.000 0.920 180 F CB 2.151 41.218 39.000 0.111 0.000 1.160 180 F HN 0.122 nan 8.300 nan 0.000 0.440 181 R N 4.666 125.251 120.500 0.141 0.000 2.878 181 R HA 0.151 4.491 4.340 -0.000 0.000 0.239 181 R C 0.073 176.436 176.300 0.105 0.000 1.515 181 R CA -0.094 56.039 56.100 0.057 0.000 1.210 181 R CB -0.124 30.153 30.300 -0.038 0.000 1.209 181 R HN 0.647 nan 8.270 nan 0.000 0.610 182 K N 0.000 120.467 120.400 0.111 0.000 2.780 182 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 182 K CA 0.000 56.337 56.287 0.084 0.000 0.838 182 K CB 0.000 32.541 32.500 0.069 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543