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 1yme_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARSTNTFNYA TYHTLDEIYD FMDLLVAEHP QLVSKLQIGR SYEGRPIYVL DATA SEQUENCE KFSTGGSNRP AIWIDLGIHS REWITQATGV WFAKKFTEDY GQDPSFTAIL DATA SEQUENCE DSMDIFLEIV TNPDGFAFTH SQNRLWRKTR SVTSSSLcVG VDANRNWDAG DATA SEQUENCE FGKAGASSSP cSETYHGKYA NSEVEVKSIV DFVKDHGNFK AFLSIHSYSQ DATA SEQUENCE LLLYPYGYTT QSIPDKTELN QVAKSAVAAL KSLYGTSYKY GSIITTIYQA DATA SEQUENCE SGGSIDWSYN QGIKYSFTFE LRDTGRYGFL LPASQIIPTA QETWLGVLTI DATA SEQUENCE MEHTVNN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.640 177.584 0.093 0.000 1.274 1 A CA 0.000 52.103 52.037 0.109 0.000 0.836 1 A CB 0.000 19.029 19.000 0.048 0.000 0.831 2 R N 0.068 120.609 120.500 0.069 0.000 2.210 2 R HA 0.253 4.638 4.340 0.075 0.000 0.203 2 R C 0.590 176.913 176.300 0.039 0.000 1.010 2 R CA 1.194 57.321 56.100 0.044 0.000 1.008 2 R CB 0.417 30.735 30.300 0.030 0.000 0.923 2 R HN 0.487 nan 8.270 nan 0.000 0.469 3 S N -1.609 114.131 115.700 0.067 0.000 2.596 3 S HA 0.079 4.593 4.470 0.075 0.000 0.270 3 S C 0.753 175.423 174.600 0.116 0.000 1.155 3 S CA -0.430 57.803 58.200 0.056 0.000 0.827 3 S CB 1.660 64.892 63.200 0.054 0.000 1.130 3 S HN 0.182 nan 8.310 nan 0.000 0.467 4 T N 0.622 115.230 114.554 0.091 0.000 3.007 4 T HA 0.007 4.402 4.350 0.075 0.000 0.270 4 T C 1.004 175.901 174.700 0.329 0.000 1.107 4 T CA 1.522 63.743 62.100 0.203 0.000 1.118 4 T CB -0.862 68.065 68.868 0.099 0.000 0.889 4 T HN 0.636 nan 8.240 nan 0.000 0.506 5 N N 1.178 120.006 118.700 0.213 0.000 2.446 5 N HA 0.022 4.807 4.740 0.075 0.000 0.179 5 N C 1.675 177.322 175.510 0.227 0.000 1.054 5 N CA 1.169 54.349 53.050 0.217 0.000 0.905 5 N CB 0.048 38.609 38.487 0.124 0.000 0.973 5 N HN 0.683 nan 8.380 nan 0.000 0.448 6 T N -2.661 112.014 114.554 0.202 0.000 3.040 6 T HA 0.129 4.524 4.350 0.075 0.000 0.250 6 T C 0.303 175.095 174.700 0.153 0.000 1.058 6 T CA -0.529 61.663 62.100 0.154 0.000 0.988 6 T CB -0.423 68.502 68.868 0.095 0.000 0.993 6 T HN 0.023 nan 8.240 nan 0.000 0.519 7 F N 3.562 123.521 119.950 0.014 0.000 2.563 7 F HA 0.384 4.952 4.527 0.069 0.000 0.363 7 F C 0.419 176.077 175.800 -0.236 0.000 1.123 7 F CA -0.769 57.127 58.000 -0.174 0.000 1.307 7 F CB 0.466 39.267 39.000 -0.332 0.000 1.115 7 F HN 0.021 nan 8.300 nan 0.000 0.592 8 N N 5.156 123.456 118.700 -0.666 0.000 2.500 8 N HA 0.050 4.834 4.740 0.075 0.000 0.236 8 N C -0.177 175.178 175.510 -0.259 0.000 1.022 8 N CA -0.078 52.792 53.050 -0.300 0.000 0.935 8 N CB 0.041 38.388 38.487 -0.234 0.000 1.147 8 N HN 0.598 nan 8.380 nan 0.000 0.512 9 Y N 1.491 121.881 120.300 0.150 0.000 2.583 9 Y HA 0.156 4.752 4.550 0.077 0.000 0.293 9 Y C 1.794 177.735 175.900 0.067 0.000 1.157 9 Y CA 0.400 58.645 58.100 0.242 0.000 1.315 9 Y CB 0.294 38.956 38.460 0.337 0.000 1.021 9 Y HN 0.670 nan 8.280 nan 0.000 0.536 10 A N -0.832 122.037 122.820 0.081 0.000 2.462 10 A HA 0.287 4.652 4.320 0.075 0.000 0.261 10 A C 0.747 178.210 177.584 -0.201 0.000 1.323 10 A CA 0.459 52.464 52.037 -0.053 0.000 0.913 10 A CB -0.213 18.773 19.000 -0.023 0.000 1.028 10 A HN 0.169 nan 8.150 nan 0.000 0.511 11 T N -1.934 112.454 114.554 -0.277 0.000 2.841 11 T HA 0.559 4.954 4.350 0.075 0.000 0.296 11 T C -1.499 172.884 174.700 -0.528 0.000 1.166 11 T CA -0.435 61.418 62.100 -0.411 0.000 1.007 11 T CB 0.659 69.299 68.868 -0.379 0.000 1.253 11 T HN 0.121 nan 8.240 nan 0.000 0.511 12 Y N 2.198 122.358 120.300 -0.234 0.000 2.301 12 Y HA 0.493 5.087 4.550 0.072 0.000 0.325 12 Y C 1.242 176.898 175.900 -0.406 0.000 1.203 12 Y CA -0.239 57.756 58.100 -0.174 0.000 1.255 12 Y CB 0.709 39.183 38.460 0.023 0.000 1.232 12 Y HN 0.512 nan 8.280 nan 0.000 0.501 13 H N -0.604 118.525 119.070 0.098 0.000 2.855 13 H HA 0.391 4.991 4.556 0.074 0.000 0.363 13 H C -0.287 174.965 175.328 -0.127 0.000 1.185 13 H CA -0.618 55.423 56.048 -0.012 0.000 1.174 13 H CB 1.985 31.766 29.762 0.032 0.000 1.857 13 H HN 0.660 nan 8.280 nan 0.000 0.565 14 T N -1.726 112.736 114.554 -0.153 0.000 2.862 14 T HA 0.219 4.614 4.350 0.075 0.000 0.276 14 T C 1.570 176.176 174.700 -0.156 0.000 0.974 14 T CA -0.838 60.888 62.100 -0.624 0.000 0.966 14 T CB 0.902 69.453 68.868 -0.528 0.000 1.072 14 T HN 0.490 nan 8.240 nan 0.000 0.538 15 L N 0.135 121.226 121.223 -0.220 0.000 2.012 15 L HA -0.123 4.262 4.340 0.075 0.000 0.210 15 L C 2.132 178.878 176.870 -0.206 0.000 1.073 15 L CA 1.964 56.751 54.840 -0.090 0.000 0.748 15 L CB -0.535 41.427 42.059 -0.162 0.000 0.891 15 L HN 0.676 nan 8.230 nan 0.000 0.431 16 D N -0.241 120.079 120.400 -0.133 0.000 2.144 16 D HA -0.212 4.472 4.640 0.075 0.000 0.199 16 D C 2.047 178.388 176.300 0.069 0.000 0.984 16 D CA 1.331 55.322 54.000 -0.015 0.000 0.834 16 D CB -0.088 40.713 40.800 0.001 0.000 0.955 16 D HN 0.514 nan 8.370 nan 0.000 0.465 17 E N 0.311 120.543 120.200 0.054 0.000 2.077 17 E HA -0.118 4.276 4.350 0.075 0.000 0.193 17 E C 2.346 179.056 176.600 0.183 0.000 0.989 17 E CA 0.521 56.994 56.400 0.122 0.000 0.800 17 E CB -0.020 29.754 29.700 0.123 0.000 0.746 17 E HN 0.302 nan 8.360 nan 0.000 0.452 18 I N 0.249 120.910 120.570 0.153 0.000 2.252 18 I HA -0.258 3.957 4.170 0.075 0.000 0.245 18 I C 2.023 178.349 176.117 0.349 0.000 1.102 18 I CA 0.847 62.252 61.300 0.174 0.000 1.385 18 I CB -0.194 37.877 38.000 0.118 0.000 1.064 18 I HN 0.148 nan 8.210 nan 0.000 0.414 19 Y N 0.874 121.254 120.300 0.134 0.000 2.293 19 Y HA -0.223 4.348 4.550 0.035 0.000 0.291 19 Y C 2.361 178.293 175.900 0.053 0.000 1.137 19 Y CA 0.755 58.928 58.100 0.123 0.000 1.202 19 Y CB -0.980 37.590 38.460 0.183 0.000 0.990 19 Y HN 0.242 nan 8.280 nan 0.000 0.537 20 D N -0.748 119.787 120.400 0.226 0.000 2.149 20 D HA -0.158 4.527 4.640 0.075 0.000 0.201 20 D C 2.106 178.441 176.300 0.059 0.000 0.972 20 D CA 0.690 54.757 54.000 0.113 0.000 0.835 20 D CB -0.694 40.180 40.800 0.122 0.000 0.966 20 D HN 0.301 nan 8.370 nan 0.000 0.476 21 F N 1.115 121.025 119.950 -0.066 0.000 2.126 21 F HA -0.202 4.366 4.527 0.069 0.000 0.299 21 F C 2.194 177.879 175.800 -0.190 0.000 1.096 21 F CA 1.354 59.211 58.000 -0.239 0.000 1.255 21 F CB -0.228 38.422 39.000 -0.584 0.000 0.997 21 F HN -0.150 nan 8.300 nan 0.000 0.479 22 M N 0.224 119.756 119.600 -0.113 0.000 2.108 22 M HA -0.235 4.290 4.480 0.075 0.000 0.261 22 M C 1.697 177.795 176.300 -0.336 0.000 1.066 22 M CA 1.945 57.088 55.300 -0.261 0.000 1.107 22 M CB -0.652 31.843 32.600 -0.176 0.000 1.356 22 M HN 0.099 nan 8.290 nan 0.000 0.406 23 D N 0.443 120.691 120.400 -0.253 0.000 2.183 23 D HA -0.047 4.638 4.640 0.075 0.000 0.203 23 D C 2.107 178.274 176.300 -0.222 0.000 0.969 23 D CA 1.069 54.933 54.000 -0.226 0.000 0.842 23 D CB -0.204 40.501 40.800 -0.159 0.000 0.957 23 D HN 0.360 nan 8.370 nan 0.000 0.484 24 L N 0.175 121.246 121.223 -0.253 0.000 2.027 24 L HA -0.156 4.228 4.340 0.075 0.000 0.206 24 L C 2.391 179.091 176.870 -0.282 0.000 1.074 24 L CA 0.464 55.164 54.840 -0.235 0.000 0.745 24 L CB -0.283 41.640 42.059 -0.228 0.000 0.898 24 L HN 0.053 nan 8.230 nan 0.000 0.433 25 L N -0.650 120.299 121.223 -0.456 0.000 2.083 25 L HA -0.175 4.210 4.340 0.075 0.000 0.209 25 L C 2.348 179.116 176.870 -0.169 0.000 1.083 25 L CA 1.550 56.184 54.840 -0.342 0.000 0.752 25 L CB -0.335 41.393 42.059 -0.551 0.000 0.899 25 L HN -0.064 nan 8.230 nan 0.000 0.433 26 V N -0.374 119.405 119.914 -0.225 0.000 2.343 26 V HA -0.278 3.887 4.120 0.075 0.000 0.247 26 V C 2.731 178.742 176.094 -0.139 0.000 1.051 26 V CA 1.546 63.738 62.300 -0.180 0.000 1.036 26 V CB -1.152 30.544 31.823 -0.211 0.000 0.654 26 V HN 0.585 nan 8.190 nan 0.000 0.451 27 A N -0.203 122.527 122.820 -0.150 0.000 1.933 27 A HA -0.251 4.114 4.320 0.075 0.000 0.218 27 A C 2.125 179.618 177.584 -0.153 0.000 1.175 27 A CA 1.976 53.934 52.037 -0.131 0.000 0.628 27 A CB -0.417 18.511 19.000 -0.120 0.000 0.814 27 A HN 0.661 nan 8.150 nan 0.000 0.444 28 E N -1.335 118.750 120.200 -0.192 0.000 2.216 28 E HA -0.046 4.349 4.350 0.075 0.000 0.192 28 E C -0.020 176.204 176.600 -0.628 0.000 0.988 28 E CA 0.722 56.904 56.400 -0.363 0.000 0.834 28 E CB 0.027 29.509 29.700 -0.363 0.000 0.772 28 E HN 0.694 nan 8.360 nan 0.000 0.479 29 H N -0.516 118.502 119.070 -0.088 0.000 2.511 29 H HA 0.131 4.731 4.556 0.073 0.000 0.228 29 H C -1.993 173.281 175.328 -0.090 0.000 1.424 29 H CA -1.419 54.590 56.048 -0.065 0.000 1.321 29 H CB 0.859 30.593 29.762 -0.046 0.000 1.720 29 H HN 0.105 nan 8.280 nan 0.000 0.512 30 P HA -0.116 nan 4.420 nan 0.000 0.222 30 P C 1.349 178.623 177.300 -0.043 0.000 1.147 30 P CA 0.951 64.019 63.100 -0.054 0.000 0.790 30 P CB 0.607 32.268 31.700 -0.064 0.000 0.780 31 Q N -1.538 118.252 119.800 -0.017 0.000 2.432 31 Q HA 0.071 4.456 4.340 0.075 0.000 0.205 31 Q C 1.611 177.582 176.000 -0.049 0.000 0.945 31 Q CA 0.551 56.339 55.803 -0.025 0.000 0.924 31 Q CB -0.479 28.258 28.738 -0.003 0.000 1.016 31 Q HN 0.173 nan 8.270 nan 0.000 0.503 32 L N -1.738 119.460 121.223 -0.042 0.000 2.685 32 L HA 0.351 4.736 4.340 0.075 0.000 0.235 32 L C -0.234 176.543 176.870 -0.154 0.000 1.070 32 L CA 0.222 55.010 54.840 -0.087 0.000 0.888 32 L CB 1.162 43.207 42.059 -0.023 0.000 1.203 32 L HN -0.049 nan 8.230 nan 0.000 0.499 33 V N -0.110 119.691 119.914 -0.190 0.000 2.876 33 V HA 0.831 4.995 4.120 0.075 0.000 0.312 33 V C -1.031 174.879 176.094 -0.307 0.000 1.085 33 V CA 0.176 62.237 62.300 -0.398 0.000 0.945 33 V CB 2.205 33.607 31.823 -0.703 0.000 1.017 33 V HN 0.346 nan 8.190 nan 0.000 0.428 34 S N 4.649 120.144 115.700 -0.341 0.000 2.569 34 S HA 0.653 5.167 4.470 0.075 0.000 0.280 34 S C -1.054 173.415 174.600 -0.218 0.000 1.111 34 S CA -0.881 57.185 58.200 -0.222 0.000 0.887 34 S CB 1.931 65.056 63.200 -0.126 0.000 1.095 34 S HN 1.004 nan 8.310 nan 0.000 0.476 35 K N 2.109 122.402 120.400 -0.178 0.000 2.265 35 K HA 0.583 4.948 4.320 0.075 0.000 0.267 35 K C -1.334 175.226 176.600 -0.066 0.000 0.994 35 K CA -0.708 55.471 56.287 -0.180 0.000 0.860 35 K CB 0.578 32.882 32.500 -0.328 0.000 1.099 35 K HN 0.731 nan 8.250 nan 0.000 0.448 36 L N 3.329 124.573 121.223 0.034 0.000 2.334 36 L HA 0.391 4.776 4.340 0.075 0.000 0.273 36 L C -0.293 176.698 176.870 0.202 0.000 1.013 36 L CA -0.984 53.931 54.840 0.124 0.000 0.816 36 L CB 1.927 44.090 42.059 0.173 0.000 1.278 36 L HN 0.660 nan 8.230 nan 0.000 0.431 37 Q N 2.752 122.671 119.800 0.200 0.000 2.398 37 Q HA 0.319 4.704 4.340 0.075 0.000 0.251 37 Q C 0.354 176.390 176.000 0.060 0.000 0.999 37 Q CA -0.340 55.554 55.803 0.151 0.000 0.874 37 Q CB 1.129 29.947 28.738 0.133 0.000 1.215 37 Q HN 0.757 nan 8.270 nan 0.000 0.470 38 I N 0.339 120.912 120.570 0.004 0.000 3.883 38 I HA 0.559 4.774 4.170 0.075 0.000 0.326 38 I C 0.546 176.676 176.117 0.021 0.000 1.283 38 I CA -0.067 61.238 61.300 0.008 0.000 1.161 38 I CB 0.533 38.468 38.000 -0.109 0.000 1.012 38 I HN 0.537 nan 8.210 nan 0.000 0.421 39 G N 0.867 109.658 108.800 -0.014 0.000 2.341 39 G HA2 0.537 4.542 3.960 0.075 0.000 0.299 39 G HA3 0.537 4.542 3.960 0.075 0.000 0.299 39 G C -1.619 173.253 174.900 -0.046 0.000 1.274 39 G CA -1.109 43.985 45.100 -0.011 0.000 0.853 39 G HN 0.132 nan 8.290 nan 0.000 0.493 40 R N -0.185 120.299 120.500 -0.026 0.000 2.686 40 R HA 0.662 5.047 4.340 0.075 0.000 0.283 40 R C 0.503 176.806 176.300 0.005 0.000 0.978 40 R CA -0.340 55.742 56.100 -0.030 0.000 0.897 40 R CB 2.129 32.412 30.300 -0.029 0.000 1.192 40 R HN 0.883 nan 8.270 nan 0.000 0.457 41 S N 0.841 116.559 115.700 0.029 0.000 2.626 41 S HA -0.034 4.481 4.470 0.075 0.000 0.257 41 S C 1.028 175.683 174.600 0.091 0.000 1.288 41 S CA -0.366 57.885 58.200 0.084 0.000 0.980 41 S CB 0.277 63.547 63.200 0.116 0.000 0.975 41 S HN 0.712 nan 8.310 nan 0.000 0.577 42 Y N 0.992 121.305 120.300 0.022 0.000 2.207 42 Y HA -0.105 4.491 4.550 0.077 0.000 0.287 42 Y C 2.018 177.927 175.900 0.015 0.000 1.156 42 Y CA 2.175 60.284 58.100 0.015 0.000 1.182 42 Y CB -0.268 38.202 38.460 0.017 0.000 0.979 42 Y HN 0.793 nan 8.280 nan 0.000 0.521 43 E N -0.827 119.431 120.200 0.096 0.000 2.403 43 E HA 0.182 4.577 4.350 0.075 0.000 0.188 43 E C 1.199 177.793 176.600 -0.010 0.000 1.056 43 E CA 0.416 56.826 56.400 0.017 0.000 0.892 43 E CB -0.100 29.659 29.700 0.100 0.000 1.049 43 E HN 0.635 nan 8.360 nan 0.000 0.465 44 G N 2.207 110.993 108.800 -0.024 0.000 2.159 44 G HA2 -0.323 3.682 3.960 0.075 0.000 0.256 44 G HA3 -0.323 3.682 3.960 0.075 0.000 0.256 44 G C 0.207 175.114 174.900 0.012 0.000 0.977 44 G CA -0.149 44.939 45.100 -0.020 0.000 0.652 44 G HN 0.201 nan 8.290 nan 0.000 0.531 45 R N 1.084 121.610 120.500 0.044 0.000 2.490 45 R HA 0.446 4.831 4.340 0.075 0.000 0.278 45 R C -2.259 174.044 176.300 0.005 0.000 1.069 45 R CA -1.550 54.593 56.100 0.071 0.000 1.080 45 R CB 0.613 30.994 30.300 0.135 0.000 1.030 45 R HN 0.132 nan 8.270 nan 0.000 0.491 46 P HA 0.067 nan 4.420 nan 0.000 0.271 46 P C -0.478 176.561 177.300 -0.435 0.000 1.218 46 P CA 0.241 63.121 63.100 -0.367 0.000 0.780 46 P CB 0.575 31.805 31.700 -0.782 0.000 0.901 47 I N 3.382 123.725 120.570 -0.379 0.000 2.328 47 I HA 0.250 4.465 4.170 0.075 0.000 0.287 47 I C -0.263 175.696 176.117 -0.263 0.000 1.012 47 I CA -0.639 60.539 61.300 -0.204 0.000 1.195 47 I CB 0.392 38.365 38.000 -0.044 0.000 1.350 47 I HN 0.230 nan 8.210 nan 0.000 0.464 48 Y N 5.246 125.510 120.300 -0.060 0.000 2.409 48 Y HA 0.632 5.215 4.550 0.055 0.000 0.339 48 Y C 0.015 175.891 175.900 -0.040 0.000 1.033 48 Y CA -1.096 56.941 58.100 -0.105 0.000 1.094 48 Y CB 1.924 40.231 38.460 -0.255 0.000 1.210 48 Y HN 0.127 nan 8.280 nan 0.000 0.456 49 V N 4.506 124.512 119.914 0.154 0.000 2.735 49 V HA 0.438 4.603 4.120 0.075 0.000 0.310 49 V C -0.482 175.656 176.094 0.073 0.000 1.061 49 V CA -1.089 61.271 62.300 0.100 0.000 0.913 49 V CB 2.168 34.054 31.823 0.104 0.000 1.005 49 V HN 0.554 nan 8.190 nan 0.000 0.428 50 L N 3.943 125.197 121.223 0.053 0.000 2.307 50 L HA 0.567 4.951 4.340 0.075 0.000 0.282 50 L C 0.042 176.829 176.870 -0.137 0.000 1.051 50 L CA -0.369 54.413 54.840 -0.098 0.000 0.804 50 L CB 1.344 43.334 42.059 -0.114 0.000 1.197 50 L HN 0.567 nan 8.230 nan 0.000 0.431 51 K N 3.092 123.292 120.400 -0.334 0.000 2.235 51 K HA 0.483 4.848 4.320 0.075 0.000 0.266 51 K C -1.513 174.746 176.600 -0.568 0.000 0.980 51 K CA -0.496 55.493 56.287 -0.496 0.000 0.849 51 K CB 0.944 33.206 32.500 -0.396 0.000 1.098 51 K HN 0.242 nan 8.250 nan 0.000 0.445 52 F N 1.997 121.759 119.950 -0.312 0.000 2.411 52 F HA 0.387 4.959 4.527 0.076 0.000 0.352 52 F C 0.313 175.952 175.800 -0.267 0.000 1.123 52 F CA -0.317 57.558 58.000 -0.207 0.000 1.044 52 F CB 2.076 40.996 39.000 -0.133 0.000 1.135 52 F HN 0.385 nan 8.300 nan 0.000 0.461 53 S N 0.617 116.246 115.700 -0.118 0.000 2.537 53 S HA 0.409 4.923 4.470 0.075 0.000 0.271 53 S C 0.121 174.620 174.600 -0.170 0.000 1.148 53 S CA -0.366 57.750 58.200 -0.140 0.000 0.868 53 S CB 1.262 64.391 63.200 -0.118 0.000 1.115 53 S HN 0.701 nan 8.310 nan 0.000 0.461 54 T N 0.485 114.931 114.554 -0.180 0.000 3.105 54 T HA 0.631 5.026 4.350 0.075 0.000 0.253 54 T C 1.036 175.681 174.700 -0.091 0.000 1.047 54 T CA 0.492 62.483 62.100 -0.182 0.000 0.944 54 T CB -0.144 68.595 68.868 -0.215 0.000 1.016 54 T HN 1.607 nan 8.240 nan 0.000 0.544 55 G N -0.362 108.396 108.800 -0.069 0.000 2.270 55 G HA2 0.468 4.473 3.960 0.075 0.000 0.268 55 G HA3 0.468 4.473 3.960 0.075 0.000 0.268 55 G C 0.032 174.919 174.900 -0.022 0.000 1.312 55 G CA -0.223 44.855 45.100 -0.037 0.000 1.050 55 G HN 1.597 nan 8.290 nan 0.000 0.474 56 G N -1.627 107.165 108.800 -0.014 0.000 2.782 56 G HA2 0.445 4.449 3.960 0.075 0.000 0.228 56 G HA3 0.445 4.449 3.960 0.075 0.000 0.228 56 G C 0.184 175.082 174.900 -0.003 0.000 1.372 56 G CA 0.968 46.063 45.100 -0.008 0.000 0.862 56 G HN 2.653 nan 8.290 nan 0.000 0.547 57 S N -0.909 114.786 115.700 -0.007 0.000 2.557 57 S HA 0.600 5.114 4.470 0.075 0.000 0.291 57 S C 0.267 174.847 174.600 -0.032 0.000 1.116 57 S CA 0.563 58.754 58.200 -0.014 0.000 0.992 57 S CB 1.654 64.843 63.200 -0.019 0.000 1.028 57 S HN 2.115 nan 8.310 nan 0.000 0.484 58 N N 1.470 120.137 118.700 -0.055 0.000 2.714 58 N HA -0.163 4.622 4.740 0.075 0.000 0.252 58 N C -0.328 175.149 175.510 -0.055 0.000 1.014 58 N CA 0.733 53.701 53.050 -0.137 0.000 0.735 58 N CB -1.009 37.333 38.487 -0.242 0.000 0.924 58 N HN 0.698 nan 8.380 nan 0.000 0.540 59 R N 0.362 120.876 120.500 0.024 0.000 2.738 59 R HA 0.198 4.583 4.340 0.075 0.000 0.268 59 R C -2.033 174.316 176.300 0.082 0.000 1.062 59 R CA -1.170 54.953 56.100 0.039 0.000 1.158 59 R CB 0.153 30.477 30.300 0.040 0.000 1.046 59 R HN 0.081 nan 8.270 nan 0.000 0.493 60 P HA -0.011 nan 4.420 nan 0.000 0.265 60 P C -1.273 176.066 177.300 0.064 0.000 1.187 60 P CA 0.353 63.493 63.100 0.066 0.000 0.766 60 P CB 0.818 32.555 31.700 0.061 0.000 0.820 61 A N 3.217 126.020 122.820 -0.028 0.000 2.479 61 A HA 0.767 5.132 4.320 0.075 0.000 0.296 61 A C -1.125 176.608 177.584 0.248 0.000 1.121 61 A CA -0.614 51.430 52.037 0.012 0.000 0.743 61 A CB 1.163 19.907 19.000 -0.426 0.000 1.323 61 A HN 0.354 nan 8.150 nan 0.000 0.415 62 I N 1.163 122.002 120.570 0.448 0.000 2.378 62 I HA 0.272 4.487 4.170 0.075 0.000 0.291 62 I C -0.620 175.976 176.117 0.799 0.000 0.992 62 I CA -0.418 61.215 61.300 0.555 0.000 1.154 62 I CB 1.262 39.459 38.000 0.328 0.000 1.315 62 I HN 0.826 nan 8.210 nan 0.000 0.448 63 W N 8.467 130.091 121.300 0.540 0.000 2.433 63 W HA 0.626 5.329 4.660 0.072 0.000 0.315 63 W C -1.740 174.829 176.519 0.084 0.000 1.087 63 W CA -0.631 56.849 57.345 0.226 0.000 1.205 63 W CB 1.568 30.832 29.460 -0.327 0.000 1.288 63 W HN 0.336 nan 8.180 nan 0.000 0.504 64 I N 5.675 125.896 120.570 -0.583 0.000 2.478 64 I HA 0.120 4.335 4.170 0.075 0.000 0.287 64 I C -0.972 174.725 176.117 -0.700 0.000 1.042 64 I CA -0.584 60.487 61.300 -0.382 0.000 1.067 64 I CB 2.077 40.094 38.000 0.028 0.000 1.233 64 I HN 0.369 nan 8.210 nan 0.000 0.431 65 D N 6.666 126.815 120.400 -0.418 0.000 2.350 65 D HA 0.770 5.454 4.640 0.075 0.000 0.245 65 D C -1.078 175.202 176.300 -0.033 0.000 1.036 65 D CA -0.492 53.394 54.000 -0.190 0.000 0.848 65 D CB 2.058 42.951 40.800 0.154 0.000 1.307 65 D HN 0.227 nan 8.370 nan 0.000 0.469 66 L N 0.841 122.040 121.223 -0.040 0.000 2.350 66 L HA 0.738 5.123 4.340 0.075 0.000 0.260 66 L C 1.165 178.002 176.870 -0.055 0.000 1.015 66 L CA -0.645 54.162 54.840 -0.055 0.000 0.821 66 L CB 2.181 44.194 42.059 -0.077 0.000 1.370 66 L HN 0.837 nan 8.230 nan 0.000 0.416 67 G N 0.749 109.505 108.800 -0.072 0.000 2.153 67 G HA2 -0.296 3.709 3.960 0.075 0.000 0.252 67 G HA3 -0.296 3.709 3.960 0.075 0.000 0.252 67 G C 0.821 175.730 174.900 0.015 0.000 0.994 67 G CA 0.683 45.765 45.100 -0.029 0.000 0.698 67 G HN 0.702 nan 8.290 nan 0.000 0.521 68 I N -0.380 120.152 120.570 -0.062 0.000 2.361 68 I HA -0.005 4.210 4.170 0.075 0.000 0.251 68 I C 1.086 177.226 176.117 0.038 0.000 1.133 68 I CA 0.905 62.204 61.300 -0.000 0.000 1.413 68 I CB 0.084 38.089 38.000 0.008 0.000 1.073 68 I HN 0.435 nan 8.210 nan 0.000 0.424 69 H N -0.194 118.929 119.070 0.087 0.000 2.641 69 H HA 0.129 4.729 4.556 0.074 0.000 0.295 69 H C 1.530 176.938 175.328 0.135 0.000 1.070 69 H CA -0.068 56.042 56.048 0.103 0.000 1.257 69 H CB 1.079 30.908 29.762 0.112 0.000 1.393 69 H HN 0.194 nan 8.280 nan 0.000 0.464 70 S N 3.592 119.490 115.700 0.331 0.000 2.387 70 S HA -0.290 4.225 4.470 0.075 0.000 0.230 70 S C 1.930 176.834 174.600 0.507 0.000 1.035 70 S CA 1.272 59.740 58.200 0.447 0.000 1.014 70 S CB -0.142 63.385 63.200 0.545 0.000 0.836 70 S HN 0.754 nan 8.310 nan 0.000 0.466 71 R N 1.667 122.304 120.500 0.228 0.000 2.316 71 R HA 0.134 4.519 4.340 0.075 0.000 0.202 71 R C 0.265 176.614 176.300 0.081 0.000 1.029 71 R CA 0.815 56.928 56.100 0.022 0.000 1.018 71 R CB -0.601 29.522 30.300 -0.296 0.000 0.888 71 R HN 0.444 nan 8.270 nan 0.000 0.471 72 E N 1.043 121.405 120.200 0.270 0.000 2.346 72 E HA -0.037 4.358 4.350 0.075 0.000 0.317 72 E C -0.253 176.628 176.600 0.468 0.000 1.404 72 E CA -0.496 56.134 56.400 0.384 0.000 1.534 72 E CB -0.061 29.860 29.700 0.369 0.000 1.309 72 E HN 0.358 nan 8.360 nan 0.000 0.499 73 W N 0.464 121.854 121.300 0.150 0.000 2.331 73 W HA -0.206 4.502 4.660 0.080 0.000 0.291 73 W C 1.835 178.500 176.519 0.245 0.000 1.214 73 W CA 0.335 57.757 57.345 0.129 0.000 1.228 73 W CB -0.516 28.803 29.460 -0.235 0.000 1.135 73 W HN 0.424 nan 8.180 nan 0.000 0.537 74 I N 1.071 121.930 120.570 0.480 0.000 2.454 74 I HA -0.261 3.953 4.170 0.075 0.000 0.254 74 I C 2.536 178.791 176.117 0.230 0.000 1.156 74 I CA 2.343 63.891 61.300 0.414 0.000 1.433 74 I CB -0.911 37.275 38.000 0.310 0.000 1.082 74 I HN 0.037 nan 8.210 nan 0.000 0.432 75 T N -1.934 112.741 114.554 0.202 0.000 2.737 75 T HA -0.203 4.192 4.350 0.075 0.000 0.265 75 T C 1.823 176.513 174.700 -0.018 0.000 1.038 75 T CA 1.418 63.556 62.100 0.063 0.000 1.144 75 T CB -0.593 68.313 68.868 0.064 0.000 0.866 75 T HN 0.370 nan 8.240 nan 0.000 0.434 76 Q N 1.568 121.364 119.800 -0.007 0.000 2.124 76 Q HA 0.224 4.609 4.340 0.075 0.000 0.202 76 Q C 2.653 178.625 176.000 -0.047 0.000 0.977 76 Q CA 1.661 57.395 55.803 -0.115 0.000 0.850 76 Q CB -0.770 27.766 28.738 -0.337 0.000 0.901 76 Q HN 0.758 nan 8.270 nan 0.000 0.429 77 A N -0.170 122.695 122.820 0.076 0.000 1.898 77 A HA -0.166 4.199 4.320 0.075 0.000 0.216 77 A C 2.238 179.821 177.584 -0.001 0.000 1.181 77 A CA 1.796 53.891 52.037 0.096 0.000 0.620 77 A CB -0.869 18.235 19.000 0.174 0.000 0.819 77 A HN 0.345 nan 8.150 nan 0.000 0.442 78 T N -0.269 114.224 114.554 -0.102 0.000 2.867 78 T HA -0.020 4.375 4.350 0.075 0.000 0.268 78 T C 1.904 176.325 174.700 -0.465 0.000 1.057 78 T CA 1.331 63.242 62.100 -0.315 0.000 1.136 78 T CB -0.469 68.142 68.868 -0.428 0.000 0.874 78 T HN 0.589 nan 8.240 nan 0.000 0.466 79 G N 0.846 109.452 108.800 -0.324 0.000 2.421 79 G HA2 -0.164 3.841 3.960 0.075 0.000 0.216 79 G HA3 -0.164 3.841 3.960 0.075 0.000 0.216 79 G C 1.685 176.509 174.900 -0.126 0.000 1.171 79 G CA 0.727 45.687 45.100 -0.235 0.000 0.775 79 G HN 0.426 nan 8.290 nan 0.000 0.543 80 V N -0.628 119.203 119.914 -0.138 0.000 2.427 80 V HA -0.121 4.043 4.120 0.075 0.000 0.248 80 V C 2.218 178.256 176.094 -0.094 0.000 1.051 80 V CA 1.742 63.871 62.300 -0.284 0.000 1.048 80 V CB -0.428 31.089 31.823 -0.510 0.000 0.666 80 V HN 0.628 nan 8.190 nan 0.000 0.456 81 W N -0.305 120.912 121.300 -0.138 0.000 2.388 81 W HA -0.134 4.569 4.660 0.073 0.000 0.294 81 W C 2.188 178.569 176.519 -0.230 0.000 1.212 81 W CA 1.164 58.428 57.345 -0.134 0.000 1.271 81 W CB -0.245 29.147 29.460 -0.114 0.000 1.126 81 W HN 0.214 nan 8.180 nan 0.000 0.535 82 F N 0.761 120.572 119.950 -0.233 0.000 2.126 82 F HA -0.162 4.410 4.527 0.075 0.000 0.299 82 F C 2.515 177.481 175.800 -1.391 0.000 1.096 82 F CA 1.403 58.904 58.000 -0.831 0.000 1.255 82 F CB -1.672 36.938 39.000 -0.651 0.000 0.997 82 F HN -0.008 nan 8.300 nan 0.000 0.479 83 A N -0.223 122.272 122.820 -0.541 0.000 1.883 83 A HA -0.267 4.098 4.320 0.075 0.000 0.217 83 A C 2.247 179.657 177.584 -0.290 0.000 1.186 83 A CA 2.170 54.022 52.037 -0.309 0.000 0.624 83 A CB -0.675 18.495 19.000 0.283 0.000 0.822 83 A HN 0.241 nan 8.150 nan 0.000 0.444 84 K N 0.291 120.543 120.400 -0.247 0.000 2.057 84 K HA -0.144 4.221 4.320 0.075 0.000 0.206 84 K C 1.965 178.195 176.600 -0.616 0.000 1.050 84 K CA 2.026 58.131 56.287 -0.304 0.000 0.935 84 K CB -0.268 32.020 32.500 -0.355 0.000 0.715 84 K HN 0.285 nan 8.250 nan 0.000 0.439 85 K N -0.193 119.606 120.400 -1.002 0.000 2.103 85 K HA -0.101 4.263 4.320 0.075 0.000 0.207 85 K C 1.760 177.850 176.600 -0.849 0.000 1.048 85 K CA 1.527 57.122 56.287 -1.153 0.000 0.930 85 K CB -0.479 30.997 32.500 -1.707 0.000 0.716 85 K HN 0.107 nan 8.250 nan 0.000 0.444 86 F N 1.023 120.437 119.950 -0.893 0.000 2.095 86 F HA -0.167 4.404 4.527 0.074 0.000 0.298 86 F C 2.523 178.138 175.800 -0.308 0.000 1.104 86 F CA 1.765 59.305 58.000 -0.767 0.000 1.232 86 F CB -1.739 36.763 39.000 -0.831 0.000 0.987 86 F HN 0.302 nan 8.300 nan 0.000 0.475 87 T N -2.652 111.830 114.554 -0.121 0.000 2.995 87 T HA -0.105 4.289 4.350 0.075 0.000 0.269 87 T C 1.664 176.257 174.700 -0.179 0.000 1.091 87 T CA 1.350 63.327 62.100 -0.206 0.000 1.128 87 T CB -0.324 68.147 68.868 -0.662 0.000 0.891 87 T HN 0.346 nan 8.240 nan 0.000 0.492 88 E N 0.646 120.709 120.200 -0.227 0.000 2.122 88 E HA -0.029 4.365 4.350 0.075 0.000 0.190 88 E C 1.625 178.175 176.600 -0.084 0.000 0.977 88 E CA 0.770 57.071 56.400 -0.166 0.000 0.820 88 E CB 0.095 29.637 29.700 -0.262 0.000 0.770 88 E HN 0.404 nan 8.360 nan 0.000 0.462 89 D N -0.392 119.944 120.400 -0.107 0.000 2.323 89 D HA -0.083 4.602 4.640 0.075 0.000 0.209 89 D C -0.143 176.305 176.300 0.246 0.000 0.973 89 D CA 0.313 54.318 54.000 0.007 0.000 0.874 89 D CB -0.028 40.691 40.800 -0.134 0.000 0.930 89 D HN 0.092 nan 8.370 nan 0.000 0.521 90 Y N 0.768 121.214 120.300 0.242 0.000 2.605 90 Y HA 0.311 4.906 4.550 0.075 0.000 0.336 90 Y C 1.475 177.441 175.900 0.110 0.000 1.111 90 Y CA 0.875 59.119 58.100 0.240 0.000 1.422 90 Y CB 0.224 38.804 38.460 0.200 0.000 1.193 90 Y HN 0.166 nan 8.280 nan 0.000 0.526 91 G N 4.234 112.656 108.800 -0.631 0.000 2.176 91 G HA2 -0.238 3.767 3.960 0.075 0.000 0.232 91 G HA3 -0.238 3.767 3.960 0.075 0.000 0.232 91 G C 0.793 175.585 174.900 -0.181 0.000 0.986 91 G CA 0.456 45.278 45.100 -0.464 0.000 0.643 91 G HN 0.541 nan 8.290 nan 0.000 0.522 92 Q N -0.459 119.289 119.800 -0.087 0.000 2.532 92 Q HA 0.166 4.551 4.340 0.075 0.000 0.247 92 Q C 0.073 176.073 176.000 0.001 0.000 0.872 92 Q CA 0.634 56.418 55.803 -0.031 0.000 0.963 92 Q CB 0.569 29.302 28.738 -0.009 0.000 1.159 92 Q HN 0.500 nan 8.270 nan 0.000 0.598 93 D N 2.006 122.437 120.400 0.051 0.000 2.317 93 D HA 0.148 4.833 4.640 0.075 0.000 0.234 93 D C -1.815 174.531 176.300 0.075 0.000 1.112 93 D CA -2.088 51.966 54.000 0.090 0.000 0.840 93 D CB 1.775 42.682 40.800 0.177 0.000 1.078 93 D HN -0.172 nan 8.370 nan 0.000 0.486 94 P HA -0.153 nan 4.420 nan 0.000 0.216 94 P C 1.313 178.621 177.300 0.014 0.000 1.150 94 P CA 0.724 63.824 63.100 0.000 0.000 0.837 94 P CB 0.232 31.926 31.700 -0.010 0.000 0.786 95 S N -1.609 114.118 115.700 0.046 0.000 2.355 95 S HA -0.145 4.369 4.470 0.075 0.000 0.222 95 S C 1.798 176.443 174.600 0.075 0.000 1.031 95 S CA 0.694 58.917 58.200 0.039 0.000 0.993 95 S CB -1.081 62.133 63.200 0.022 0.000 0.859 95 S HN -0.017 nan 8.310 nan 0.000 0.453 96 F N 2.404 122.370 119.950 0.026 0.000 2.171 96 F HA -0.055 4.516 4.527 0.074 0.000 0.300 96 F C 2.355 178.207 175.800 0.087 0.000 1.090 96 F CA 2.019 60.065 58.000 0.076 0.000 1.293 96 F CB -1.014 38.105 39.000 0.200 0.000 1.013 96 F HN 0.193 nan 8.300 nan 0.000 0.486 97 T N 0.566 115.120 114.554 -0.000 0.000 2.720 97 T HA -0.213 4.181 4.350 0.075 0.000 0.268 97 T C 2.245 176.895 174.700 -0.083 0.000 1.037 97 T CA 1.473 63.517 62.100 -0.093 0.000 1.144 97 T CB -0.889 67.858 68.868 -0.202 0.000 0.864 97 T HN 0.371 nan 8.240 nan 0.000 0.444 98 A N 0.980 123.749 122.820 -0.085 0.000 1.908 98 A HA -0.061 4.304 4.320 0.075 0.000 0.218 98 A C 2.281 179.797 177.584 -0.113 0.000 1.181 98 A CA 1.343 53.336 52.037 -0.074 0.000 0.627 98 A CB -0.800 18.166 19.000 -0.057 0.000 0.818 98 A HN 0.523 nan 8.150 nan 0.000 0.445 99 I N -1.220 119.236 120.570 -0.190 0.000 2.142 99 I HA -0.218 3.997 4.170 0.075 0.000 0.240 99 I C 2.275 178.224 176.117 -0.282 0.000 1.078 99 I CA 1.077 62.239 61.300 -0.230 0.000 1.343 99 I CB -0.199 37.640 38.000 -0.269 0.000 1.046 99 I HN 0.300 nan 8.210 nan 0.000 0.405 100 L N 0.258 121.217 121.223 -0.441 0.000 2.376 100 L HA -0.143 4.242 4.340 0.075 0.000 0.219 100 L C 1.654 178.416 176.870 -0.180 0.000 1.133 100 L CA 1.707 56.321 54.840 -0.376 0.000 0.816 100 L CB -0.742 40.986 42.059 -0.552 0.000 0.933 100 L HN 0.175 nan 8.230 nan 0.000 0.449 101 D N -1.592 118.773 120.400 -0.059 0.000 2.312 101 D HA -0.016 4.668 4.640 0.075 0.000 0.211 101 D C 1.658 177.936 176.300 -0.037 0.000 0.964 101 D CA 0.890 54.890 54.000 -0.001 0.000 0.877 101 D CB 0.446 41.271 40.800 0.042 0.000 0.924 101 D HN 0.293 nan 8.370 nan 0.000 0.515 102 S N -1.274 114.389 115.700 -0.060 0.000 2.649 102 S HA 0.275 4.790 4.470 0.075 0.000 0.246 102 S C 0.645 175.223 174.600 -0.038 0.000 1.057 102 S CA -0.262 57.913 58.200 -0.042 0.000 1.051 102 S CB 1.424 64.602 63.200 -0.036 0.000 1.018 102 S HN 0.055 nan 8.310 nan 0.000 0.569 103 M N 1.310 120.874 119.600 -0.060 0.000 2.593 103 M HA 0.478 5.003 4.480 0.075 0.000 0.290 103 M C -1.783 174.492 176.300 -0.042 0.000 1.244 103 M CA -0.726 54.557 55.300 -0.028 0.000 0.857 103 M CB 1.909 34.498 32.600 -0.019 0.000 1.738 103 M HN -0.153 nan 8.290 nan 0.000 0.461 104 D N 1.488 121.906 120.400 0.030 0.000 2.217 104 D HA 0.677 5.362 4.640 0.075 0.000 0.248 104 D C -0.956 175.375 176.300 0.051 0.000 1.008 104 D CA -0.103 53.897 54.000 0.000 0.000 0.914 104 D CB 1.723 42.567 40.800 0.073 0.000 1.182 104 D HN 0.377 nan 8.370 nan 0.000 0.451 105 I N 1.226 121.772 120.570 -0.041 0.000 2.465 105 I HA 0.318 4.532 4.170 0.075 0.000 0.291 105 I C -0.844 175.327 176.117 0.090 0.000 1.014 105 I CA -0.752 60.603 61.300 0.093 0.000 1.093 105 I CB 1.315 39.241 38.000 -0.123 0.000 1.267 105 I HN 0.074 nan 8.210 nan 0.000 0.431 106 F N 6.696 126.865 119.950 0.364 0.000 2.426 106 F HA 0.522 5.092 4.527 0.072 0.000 0.348 106 F C -0.412 175.405 175.800 0.027 0.000 1.124 106 F CA -0.655 57.541 58.000 0.325 0.000 1.008 106 F CB 1.638 40.990 39.000 0.587 0.000 1.139 106 F HN 0.207 nan 8.300 nan 0.000 0.452 107 L N 3.951 125.290 121.223 0.195 0.000 2.349 107 L HA 0.456 4.840 4.340 0.075 0.000 0.278 107 L C -0.656 176.175 176.870 -0.065 0.000 0.996 107 L CA -0.309 54.562 54.840 0.053 0.000 0.825 107 L CB 1.636 43.926 42.059 0.384 0.000 1.243 107 L HN 0.612 nan 8.230 nan 0.000 0.412 108 E N 4.800 124.834 120.200 -0.277 0.000 2.070 108 E HA 0.252 4.647 4.350 0.075 0.000 0.261 108 E C 0.536 177.113 176.600 -0.038 0.000 0.926 108 E CA -0.161 56.164 56.400 -0.126 0.000 0.760 108 E CB 0.716 30.331 29.700 -0.140 0.000 1.133 108 E HN 0.802 nan 8.360 nan 0.000 0.420 109 I N 2.866 123.451 120.570 0.025 0.000 2.315 109 I HA -0.113 4.102 4.170 0.075 0.000 0.248 109 I C 0.391 176.482 176.117 -0.044 0.000 1.117 109 I CA 0.701 62.000 61.300 -0.002 0.000 1.404 109 I CB 0.368 38.387 38.000 0.032 0.000 1.071 109 I HN 0.289 nan 8.210 nan 0.000 0.419 110 V N 0.817 120.744 119.914 0.021 0.000 2.327 110 V HA 0.133 4.298 4.120 0.075 0.000 0.272 110 V C 0.789 176.928 176.094 0.075 0.000 1.019 110 V CA -0.219 62.063 62.300 -0.031 0.000 0.814 110 V CB 0.734 32.534 31.823 -0.038 0.000 1.040 110 V HN 0.145 nan 8.190 nan 0.000 0.440 111 T N 1.674 116.270 114.554 0.070 0.000 2.951 111 T HA -0.055 4.340 4.350 0.075 0.000 0.268 111 T C 1.050 175.838 174.700 0.147 0.000 1.073 111 T CA 1.395 63.576 62.100 0.136 0.000 1.134 111 T CB -0.143 68.823 68.868 0.163 0.000 0.884 111 T HN 0.543 nan 8.240 nan 0.000 0.479 112 N N 1.017 119.804 118.700 0.144 0.000 2.804 112 N HA 0.232 5.017 4.740 0.075 0.000 0.251 112 N C -2.374 173.275 175.510 0.231 0.000 1.250 112 N CA -2.371 50.791 53.050 0.188 0.000 0.820 112 N CB 1.528 40.143 38.487 0.215 0.000 1.156 112 N HN -0.072 nan 8.380 nan 0.000 0.512 113 P HA -0.043 nan 4.420 nan 0.000 0.217 113 P C 0.457 177.919 177.300 0.269 0.000 1.150 113 P CA 1.079 64.324 63.100 0.242 0.000 0.832 113 P CB 0.564 32.388 31.700 0.207 0.000 0.787 114 D N -0.207 120.330 120.400 0.227 0.000 2.117 114 D HA -0.092 4.593 4.640 0.075 0.000 0.197 114 D C 2.315 178.766 176.300 0.251 0.000 0.987 114 D CA 1.744 55.865 54.000 0.202 0.000 0.829 114 D CB -1.193 39.708 40.800 0.169 0.000 0.961 114 D HN 0.190 nan 8.370 nan 0.000 0.460 115 G N -0.110 108.889 108.800 0.332 0.000 2.422 115 G HA2 -0.242 3.763 3.960 0.075 0.000 0.218 115 G HA3 -0.242 3.763 3.960 0.075 0.000 0.218 115 G C 1.417 176.641 174.900 0.539 0.000 1.140 115 G CA 0.058 45.445 45.100 0.479 0.000 0.775 115 G HN 0.179 nan 8.290 nan 0.000 0.545 116 F N 2.497 122.632 119.950 0.309 0.000 2.134 116 F HA 0.102 4.668 4.527 0.065 0.000 0.299 116 F C 2.714 178.726 175.800 0.354 0.000 1.097 116 F CA 0.970 59.162 58.000 0.321 0.000 1.264 116 F CB -0.361 38.756 39.000 0.195 0.000 1.001 116 F HN 0.214 nan 8.300 nan 0.000 0.479 117 A N -0.482 122.502 122.820 0.273 0.000 1.933 117 A HA -0.214 4.150 4.320 0.075 0.000 0.218 117 A C 2.152 179.831 177.584 0.158 0.000 1.175 117 A CA 1.492 53.597 52.037 0.113 0.000 0.628 117 A CB -1.572 17.494 19.000 0.109 0.000 0.814 117 A HN 0.468 nan 8.150 nan 0.000 0.444 118 F N 1.838 121.809 119.950 0.036 0.000 2.234 118 F HA -0.145 4.423 4.527 0.068 0.000 0.299 118 F C 2.688 178.492 175.800 0.008 0.000 1.087 118 F CA 2.121 60.091 58.000 -0.051 0.000 1.340 118 F CB -0.372 38.483 39.000 -0.242 0.000 1.031 118 F HN 0.353 nan 8.300 nan 0.000 0.500 119 T N -3.441 111.247 114.554 0.223 0.000 2.962 119 T HA -0.182 4.212 4.350 0.075 0.000 0.270 119 T C 1.900 176.592 174.700 -0.014 0.000 1.088 119 T CA 1.561 63.743 62.100 0.136 0.000 1.127 119 T CB -0.656 68.421 68.868 0.348 0.000 0.883 119 T HN 0.406 nan 8.240 nan 0.000 0.493 120 H N 0.009 119.084 119.070 0.009 0.000 2.465 120 H HA 0.260 4.864 4.556 0.081 0.000 0.289 120 H C 2.554 177.826 175.328 -0.093 0.000 1.022 120 H CA 1.190 57.226 56.048 -0.020 0.000 1.340 120 H CB 0.244 29.892 29.762 -0.191 0.000 1.437 120 H HN 0.475 nan 8.280 nan 0.000 0.539 121 S N -0.483 115.185 115.700 -0.053 0.000 2.412 121 S HA -0.021 4.494 4.470 0.075 0.000 0.223 121 S C 1.675 176.109 174.600 -0.278 0.000 1.048 121 S CA 0.649 58.765 58.200 -0.141 0.000 0.954 121 S CB 0.425 63.542 63.200 -0.137 0.000 0.840 121 S HN 0.331 nan 8.310 nan 0.000 0.503 122 Q N -0.310 119.162 119.800 -0.547 0.000 2.459 122 Q HA 0.334 4.719 4.340 0.075 0.000 0.260 122 Q C -0.364 175.317 176.000 -0.532 0.000 0.828 122 Q CA 0.176 55.585 55.803 -0.657 0.000 0.987 122 Q CB 0.200 28.247 28.738 -1.152 0.000 1.216 122 Q HN 0.459 nan 8.270 nan 0.000 0.558 123 N N 0.740 119.116 118.700 -0.540 0.000 2.594 123 N HA 0.123 4.908 4.740 0.075 0.000 0.280 123 N C -0.017 175.463 175.510 -0.050 0.000 1.156 123 N CA 0.005 52.950 53.050 -0.174 0.000 0.831 123 N CB 1.464 39.971 38.487 0.034 0.000 1.379 123 N HN -0.182 nan 8.380 nan 0.000 0.536 124 R N 3.206 123.628 120.500 -0.131 0.000 2.200 124 R HA 0.139 4.524 4.340 0.075 0.000 0.234 124 R C 0.659 176.843 176.300 -0.192 0.000 1.127 124 R CA 1.486 57.442 56.100 -0.240 0.000 0.989 124 R CB -0.277 29.809 30.300 -0.356 0.000 0.869 124 R HN 0.716 nan 8.270 nan 0.000 0.459 125 L N -0.289 120.897 121.223 -0.061 0.000 2.628 125 L HA 0.162 4.547 4.340 0.075 0.000 0.229 125 L C 0.385 177.264 176.870 0.015 0.000 1.137 125 L CA -0.599 54.198 54.840 -0.073 0.000 0.909 125 L CB -0.210 41.816 42.059 -0.055 0.000 1.137 125 L HN 0.244 nan 8.230 nan 0.000 0.470 126 W N 3.019 124.321 121.300 0.003 0.000 2.210 126 W HA 0.018 4.725 4.660 0.078 0.000 0.330 126 W C 0.985 177.522 176.519 0.029 0.000 1.334 126 W CA 0.120 57.516 57.345 0.084 0.000 1.227 126 W CB 0.754 30.399 29.460 0.309 0.000 1.178 126 W HN 0.290 nan 8.180 nan 0.000 0.560 127 R N 2.794 122.936 120.500 -0.597 0.000 2.369 127 R HA 0.197 4.582 4.340 0.075 0.000 0.210 127 R C 0.212 176.354 176.300 -0.262 0.000 0.881 127 R CA -0.231 55.672 56.100 -0.328 0.000 1.031 127 R CB 0.229 30.271 30.300 -0.430 0.000 1.184 127 R HN 0.228 nan 8.270 nan 0.000 0.581 128 K N 1.688 121.683 120.400 -0.675 0.000 2.318 128 K HA 0.142 4.507 4.320 0.075 0.000 0.243 128 K C 0.356 177.089 176.600 0.223 0.000 1.047 128 K CA 0.256 56.424 56.287 -0.197 0.000 0.937 128 K CB 0.630 32.941 32.500 -0.314 0.000 1.225 128 K HN 0.117 nan 8.250 nan 0.000 0.506 129 T N -0.891 113.794 114.554 0.218 0.000 2.801 129 T HA 0.208 4.603 4.350 0.075 0.000 0.324 129 T C 0.763 175.636 174.700 0.288 0.000 1.088 129 T CA -0.489 61.752 62.100 0.235 0.000 0.975 129 T CB 0.410 69.337 68.868 0.099 0.000 1.316 129 T HN 0.330 nan 8.240 nan 0.000 0.533 130 R N 0.666 121.216 120.500 0.083 0.000 2.700 130 R HA 0.283 4.668 4.340 0.075 0.000 0.399 130 R C 0.357 176.472 176.300 -0.309 0.000 1.115 130 R CA -0.277 55.775 56.100 -0.079 0.000 1.058 130 R CB -0.171 30.055 30.300 -0.124 0.000 1.389 130 R HN 0.841 nan 8.270 nan 0.000 0.582 131 S N -0.303 115.079 115.700 -0.529 0.000 2.585 131 S HA 0.417 4.932 4.470 0.075 0.000 0.273 131 S C 0.887 175.138 174.600 -0.581 0.000 1.339 131 S CA -0.590 56.896 58.200 -1.190 0.000 1.028 131 S CB 1.665 64.397 63.200 -0.780 0.000 0.906 131 S HN 0.105 nan 8.310 nan 0.000 0.528 132 V N -0.533 119.081 119.914 -0.499 0.000 3.165 132 V HA 0.960 5.125 4.120 0.075 0.000 0.307 132 V C 0.106 176.177 176.094 -0.038 0.000 1.281 132 V CA 0.061 62.281 62.300 -0.133 0.000 1.056 132 V CB 1.082 32.900 31.823 -0.009 0.000 1.178 132 V HN 1.363 nan 8.190 nan 0.000 0.475 133 T N -3.635 110.925 114.554 0.010 0.000 2.601 133 T HA 0.338 4.733 4.350 0.075 0.000 0.231 133 T C 0.782 175.503 174.700 0.036 0.000 1.245 133 T CA 0.499 62.622 62.100 0.038 0.000 1.168 133 T CB 0.311 69.201 68.868 0.038 0.000 1.995 133 T HN 0.728 nan 8.240 nan 0.000 0.424 134 S N 0.679 116.398 115.700 0.033 0.000 2.877 134 S HA 0.290 4.805 4.470 0.075 0.000 0.230 134 S C 1.464 176.072 174.600 0.014 0.000 0.999 134 S CA 0.407 58.624 58.200 0.027 0.000 0.866 134 S CB 0.007 63.228 63.200 0.035 0.000 0.819 134 S HN 0.656 nan 8.310 nan 0.000 0.607 135 S N 1.420 117.127 115.700 0.011 0.000 2.768 135 S HA 0.454 4.969 4.470 0.075 0.000 0.246 135 S C -0.028 174.557 174.600 -0.025 0.000 1.006 135 S CA -0.146 58.053 58.200 -0.002 0.000 1.075 135 S CB 0.037 63.241 63.200 0.007 0.000 0.786 135 S HN 0.235 nan 8.310 nan 0.000 0.468 136 S N 0.918 116.600 115.700 -0.030 0.000 2.543 136 S HA 0.385 4.900 4.470 0.075 0.000 0.274 136 S C -0.044 174.534 174.600 -0.037 0.000 1.149 136 S CA -0.717 57.453 58.200 -0.050 0.000 0.866 136 S CB 0.572 63.712 63.200 -0.101 0.000 1.111 136 S HN 0.125 nan 8.310 nan 0.000 0.457 137 L N 0.862 122.064 121.223 -0.034 0.000 2.567 137 L HA 0.363 4.748 4.340 0.075 0.000 0.225 137 L C 0.841 177.698 176.870 -0.022 0.000 1.119 137 L CA 0.246 55.073 54.840 -0.021 0.000 0.871 137 L CB -2.171 39.881 42.059 -0.012 0.000 1.036 137 L HN 0.445 nan 8.230 nan 0.000 0.459 138 c N 1.391 119.966 118.600 -0.042 0.000 2.601 138 c HA 0.498 5.113 4.570 0.075 0.000 0.409 138 c C 0.966 175.045 174.090 -0.018 0.000 1.293 138 c CA -0.360 55.951 56.329 -0.030 0.000 2.101 138 c CB 1.735 44.192 42.510 -0.087 0.000 2.639 138 c HN 0.095 nan 8.230 nan 0.000 0.592 139 V N 3.065 123.015 119.914 0.060 0.000 2.715 139 V HA 0.903 5.068 4.120 0.075 0.000 0.310 139 V C 0.493 176.700 176.094 0.188 0.000 1.054 139 V CA 0.709 63.041 62.300 0.052 0.000 0.928 139 V CB 1.297 33.095 31.823 -0.042 0.000 1.007 139 V HN 1.415 nan 8.190 nan 0.000 0.437 140 G N 2.791 111.655 108.800 0.106 0.000 2.712 140 G HA2 0.079 4.084 3.960 0.075 0.000 0.686 140 G HA3 0.079 4.084 3.960 0.075 0.000 0.686 140 G C -1.263 173.744 174.900 0.180 0.000 1.321 140 G CA -0.343 44.856 45.100 0.166 0.000 0.813 140 G HN 0.966 nan 8.290 nan 0.000 0.599 141 V N 1.032 121.016 119.914 0.117 0.000 2.962 141 V HA 0.587 4.752 4.120 0.075 0.000 0.313 141 V C -0.283 175.848 176.094 0.061 0.000 1.099 141 V CA -0.486 61.868 62.300 0.089 0.000 0.971 141 V CB 2.002 33.805 31.823 -0.033 0.000 1.028 141 V HN 0.997 nan 8.190 nan 0.000 0.430 142 D N 2.641 123.077 120.400 0.061 0.000 2.344 142 D HA 0.281 4.966 4.640 0.075 0.000 0.253 142 D C 0.967 177.378 176.300 0.186 0.000 1.255 142 D CA 0.262 54.339 54.000 0.129 0.000 0.894 142 D CB 1.713 42.586 40.800 0.122 0.000 1.067 142 D HN 0.660 nan 8.370 nan 0.000 0.492 143 A N 4.415 127.362 122.820 0.211 0.000 2.125 143 A HA -0.203 4.162 4.320 0.075 0.000 0.219 143 A C 1.749 179.564 177.584 0.384 0.000 1.156 143 A CA 0.790 52.947 52.037 0.200 0.000 0.671 143 A CB -0.277 18.820 19.000 0.162 0.000 0.794 143 A HN 0.551 nan 8.150 nan 0.000 0.459 144 N N -0.644 118.284 118.700 0.382 0.000 2.313 144 N HA 0.103 4.888 4.740 0.075 0.000 0.207 144 N C 0.901 176.632 175.510 0.368 0.000 1.141 144 N CA 0.180 53.473 53.050 0.404 0.000 0.830 144 N CB -0.089 38.547 38.487 0.248 0.000 1.008 144 N HN 0.435 nan 8.380 nan 0.000 0.481 145 R N -1.207 119.504 120.500 0.353 0.000 2.549 145 R HA 0.255 4.640 4.340 0.075 0.000 0.361 145 R C 0.577 177.055 176.300 0.296 0.000 0.969 145 R CA -0.058 56.203 56.100 0.268 0.000 1.158 145 R CB 0.189 30.591 30.300 0.170 0.000 1.456 145 R HN 0.159 nan 8.270 nan 0.000 0.540 146 N N -0.092 118.812 118.700 0.341 0.000 2.236 146 N HA 0.022 4.806 4.740 0.075 0.000 0.196 146 N C -0.573 175.002 175.510 0.108 0.000 1.114 146 N CA -0.119 53.066 53.050 0.226 0.000 0.859 146 N CB 0.448 38.910 38.487 -0.042 0.000 0.982 146 N HN 0.021 nan 8.380 nan 0.000 0.493 147 W N 0.952 122.301 121.300 0.082 0.000 2.183 147 W HA 0.196 4.901 4.660 0.075 0.000 0.348 147 W C 0.576 177.123 176.519 0.047 0.000 1.257 147 W CA -0.470 56.840 57.345 -0.058 0.000 1.324 147 W CB 0.280 29.700 29.460 -0.067 0.000 1.144 147 W HN -0.061 nan 8.180 nan 0.000 0.622 148 D N 1.559 122.085 120.400 0.210 0.000 2.558 148 D HA 0.393 5.078 4.640 0.075 0.000 0.221 148 D C -0.958 175.516 176.300 0.291 0.000 1.143 148 D CA 0.129 54.257 54.000 0.214 0.000 1.010 148 D CB -0.535 40.362 40.800 0.161 0.000 1.068 148 D HN 0.361 nan 8.370 nan 0.000 0.511 149 A N 1.380 124.281 122.820 0.136 0.000 2.684 149 A HA 0.573 4.938 4.320 0.075 0.000 0.289 149 A C 0.899 178.112 177.584 -0.619 0.000 1.139 149 A CA -0.273 51.661 52.037 -0.171 0.000 0.793 149 A CB 0.479 19.535 19.000 0.093 0.000 1.334 149 A HN 0.502 nan 8.150 nan 0.000 0.408 150 G N 0.934 109.207 108.800 -0.879 0.000 2.198 150 G HA2 -0.228 3.777 3.960 0.075 0.000 0.260 150 G HA3 -0.228 3.777 3.960 0.075 0.000 0.260 150 G C 0.175 174.930 174.900 -0.242 0.000 1.025 150 G CA 0.446 45.112 45.100 -0.723 0.000 0.769 150 G HN 1.823 nan 8.290 nan 0.000 0.507 151 F N 0.812 120.624 119.950 -0.230 0.000 2.623 151 F HA 0.347 4.918 4.527 0.074 0.000 0.383 151 F C 1.597 177.263 175.800 -0.223 0.000 1.077 151 F CA 1.699 59.592 58.000 -0.179 0.000 1.268 151 F CB 0.398 39.312 39.000 -0.143 0.000 1.053 151 F HN 1.132 nan 8.300 nan 0.000 0.571 152 G N 3.884 111.936 108.800 -1.247 0.000 2.205 152 G HA2 -0.306 3.699 3.960 0.075 0.000 0.261 152 G HA3 -0.306 3.699 3.960 0.075 0.000 0.261 152 G C 0.589 175.282 174.900 -0.346 0.000 0.980 152 G CA 0.353 44.844 45.100 -1.015 0.000 0.632 152 G HN 0.704 nan 8.290 nan 0.000 0.533 153 K N 0.583 120.853 120.400 -0.216 0.000 2.140 153 K HA 0.651 5.016 4.320 0.075 0.000 0.237 153 K C 1.132 177.717 176.600 -0.025 0.000 1.045 153 K CA -0.201 56.042 56.287 -0.073 0.000 0.896 153 K CB 0.403 32.892 32.500 -0.018 0.000 1.122 153 K HN 0.610 nan 8.250 nan 0.000 0.503 154 A N 0.007 122.835 122.820 0.014 0.000 2.561 154 A HA 0.325 4.690 4.320 0.075 0.000 0.234 154 A C 0.970 178.591 177.584 0.061 0.000 1.055 154 A CA 1.033 53.096 52.037 0.042 0.000 0.756 154 A CB -0.805 18.217 19.000 0.038 0.000 0.986 154 A HN 0.874 nan 8.150 nan 0.000 0.505 155 G N -0.310 108.549 108.800 0.097 0.000 2.135 155 G HA2 0.383 4.388 3.960 0.075 0.000 0.183 155 G HA3 0.383 4.388 3.960 0.075 0.000 0.183 155 G C 0.080 175.039 174.900 0.098 0.000 1.004 155 G CA 0.376 45.553 45.100 0.129 0.000 0.677 155 G HN 2.441 nan 8.290 nan 0.000 0.512 156 A N -1.132 121.739 122.820 0.085 0.000 2.609 156 A HA 0.955 5.319 4.320 0.075 0.000 0.291 156 A C -0.226 177.400 177.584 0.070 0.000 1.096 156 A CA 0.443 52.531 52.037 0.086 0.000 0.684 156 A CB 1.405 20.472 19.000 0.112 0.000 1.282 156 A HN 1.706 nan 8.150 nan 0.000 0.412 157 S N -0.497 115.194 115.700 -0.014 0.000 2.537 157 S HA 0.545 5.060 4.470 0.075 0.000 0.301 157 S C 0.922 175.345 174.600 -0.294 0.000 1.092 157 S CA 0.257 58.418 58.200 -0.064 0.000 1.048 157 S CB 1.236 64.418 63.200 -0.030 0.000 1.053 157 S HN 1.698 nan 8.310 nan 0.000 0.501 158 S N 2.187 117.778 115.700 -0.182 0.000 2.556 158 S HA 0.179 4.694 4.470 0.075 0.000 0.216 158 S C 0.593 175.191 174.600 -0.004 0.000 0.970 158 S CA -0.251 57.834 58.200 -0.192 0.000 0.912 158 S CB -0.072 63.172 63.200 0.073 0.000 0.790 158 S HN 0.581 nan 8.310 nan 0.000 0.504 159 S N 2.742 118.398 115.700 -0.074 0.000 2.465 159 S HA 0.411 4.926 4.470 0.075 0.000 0.279 159 S C -1.780 172.483 174.600 -0.562 0.000 1.201 159 S CA -1.613 56.458 58.200 -0.215 0.000 1.053 159 S CB 0.987 64.105 63.200 -0.137 0.000 0.953 159 S HN 0.042 nan 8.310 nan 0.000 0.488 160 P HA -0.006 nan 4.420 nan 0.000 0.219 160 P C 0.967 177.897 177.300 -0.617 0.000 1.146 160 P CA 0.907 63.164 63.100 -1.405 0.000 0.808 160 P CB -0.101 31.106 31.700 -0.822 0.000 0.779 161 c N -1.510 116.887 118.600 -0.339 0.000 2.562 161 c HA 0.152 4.767 4.570 0.075 0.000 0.266 161 c C 1.625 175.634 174.090 -0.136 0.000 1.382 161 c CA -0.047 56.178 56.329 -0.173 0.000 1.742 161 c CB -1.602 40.839 42.510 -0.115 0.000 1.812 161 c HN 0.226 nan 8.230 nan 0.000 0.559 162 S N 0.846 116.459 115.700 -0.145 0.000 2.585 162 S HA 0.045 4.560 4.470 0.075 0.000 0.273 162 S C 1.225 175.776 174.600 -0.082 0.000 1.339 162 S CA -0.070 58.078 58.200 -0.086 0.000 1.028 162 S CB 0.499 63.667 63.200 -0.054 0.000 0.906 162 S HN 0.422 nan 8.310 nan 0.000 0.528 163 E N 1.620 121.757 120.200 -0.105 0.000 2.347 163 E HA -0.052 4.343 4.350 0.075 0.000 0.196 163 E C 1.309 177.843 176.600 -0.110 0.000 1.008 163 E CA 1.093 57.395 56.400 -0.162 0.000 0.852 163 E CB -0.144 29.452 29.700 -0.172 0.000 0.783 163 E HN 0.823 nan 8.360 nan 0.000 0.505 164 T N -1.992 112.534 114.554 -0.046 0.000 3.248 164 T HA 0.062 4.457 4.350 0.075 0.000 0.271 164 T C 0.211 174.931 174.700 0.033 0.000 1.005 164 T CA -0.674 61.423 62.100 -0.005 0.000 0.902 164 T CB -0.623 68.243 68.868 -0.002 0.000 1.102 164 T HN -0.084 nan 8.240 nan 0.000 0.548 165 Y N 4.425 124.651 120.300 -0.123 0.000 2.620 165 Y HA 0.150 4.744 4.550 0.073 0.000 0.330 165 Y C 1.354 177.193 175.900 -0.102 0.000 1.186 165 Y CA -0.827 57.162 58.100 -0.186 0.000 1.467 165 Y CB 0.482 38.848 38.460 -0.157 0.000 1.262 165 Y HN 0.500 nan 8.280 nan 0.000 0.550 166 H N 3.364 122.201 119.070 -0.389 0.000 2.548 166 H HA 0.408 5.009 4.556 0.074 0.000 0.268 166 H C 0.989 176.042 175.328 -0.459 0.000 0.975 166 H CA -0.254 55.565 56.048 -0.381 0.000 1.195 166 H CB -0.421 29.072 29.762 -0.448 0.000 1.397 166 H HN 0.889 nan 8.280 nan 0.000 0.572 167 G N 0.681 108.851 108.800 -1.050 0.000 2.661 167 G HA2 -0.251 3.754 3.960 0.075 0.000 0.685 167 G HA3 -0.251 3.754 3.960 0.075 0.000 0.685 167 G C 0.652 175.502 174.900 -0.082 0.000 1.298 167 G CA -0.269 44.434 45.100 -0.662 0.000 0.855 167 G HN 0.522 nan 8.290 nan 0.000 0.560 168 K N -0.780 119.558 120.400 -0.103 0.000 2.097 168 K HA 0.116 4.481 4.320 0.075 0.000 0.205 168 K C 0.948 177.621 176.600 0.122 0.000 1.050 168 K CA 1.939 58.255 56.287 0.048 0.000 0.938 168 K CB 0.004 32.500 32.500 -0.007 0.000 0.718 168 K HN 1.332 nan 8.250 nan 0.000 0.442 169 Y N -2.406 117.861 120.300 -0.055 0.000 2.656 169 Y HA 0.597 5.192 4.550 0.075 0.000 0.334 169 Y C -0.966 174.328 175.900 -1.009 0.000 1.179 169 Y CA -1.932 55.865 58.100 -0.506 0.000 1.050 169 Y CB 0.642 38.914 38.460 -0.312 0.000 1.308 169 Y HN 0.011 nan 8.280 nan 0.000 0.456 170 A N 1.685 123.584 122.820 -1.535 0.000 2.587 170 A HA 0.195 4.560 4.320 0.075 0.000 0.235 170 A C 0.519 177.865 177.584 -0.396 0.000 1.044 170 A CA 0.798 52.211 52.037 -1.041 0.000 0.754 170 A CB -1.170 17.425 19.000 -0.675 0.000 0.968 170 A HN 1.126 nan 8.150 nan 0.000 0.509 171 N N 0.183 118.650 118.700 -0.387 0.000 2.753 171 N HA -0.281 4.503 4.740 0.075 0.000 0.251 171 N C 1.048 176.411 175.510 -0.244 0.000 1.097 171 N CA 0.877 53.720 53.050 -0.344 0.000 0.786 171 N CB -1.569 36.740 38.487 -0.297 0.000 1.137 171 N HN 0.998 nan 8.380 nan 0.000 0.566 172 S N -0.707 114.758 115.700 -0.391 0.000 2.419 172 S HA -0.131 4.383 4.470 0.075 0.000 0.233 172 S C 0.665 175.100 174.600 -0.275 0.000 1.016 172 S CA 0.772 58.645 58.200 -0.546 0.000 0.974 172 S CB 0.185 62.773 63.200 -1.021 0.000 0.786 172 S HN 0.224 nan 8.310 nan 0.000 0.492 173 E N 1.403 121.456 120.200 -0.246 0.000 2.259 173 E HA 0.210 4.605 4.350 0.075 0.000 0.281 173 E C 0.948 177.470 176.600 -0.131 0.000 1.037 173 E CA -0.147 56.161 56.400 -0.153 0.000 0.854 173 E CB 1.688 31.304 29.700 -0.140 0.000 1.051 173 E HN 0.105 nan 8.360 nan 0.000 0.409 174 V N 3.691 123.580 119.914 -0.040 0.000 2.594 174 V HA -0.281 3.883 4.120 0.075 0.000 0.253 174 V C 1.254 177.318 176.094 -0.050 0.000 1.069 174 V CA 2.006 64.289 62.300 -0.029 0.000 1.082 174 V CB -0.045 31.795 31.823 0.029 0.000 0.680 174 V HN 0.516 nan 8.190 nan 0.000 0.469 175 E N -0.173 120.008 120.200 -0.031 0.000 2.204 175 E HA -0.116 4.278 4.350 0.075 0.000 0.194 175 E C 2.009 178.550 176.600 -0.099 0.000 0.989 175 E CA 1.440 57.831 56.400 -0.014 0.000 0.824 175 E CB -0.281 29.449 29.700 0.050 0.000 0.756 175 E HN 0.557 nan 8.360 nan 0.000 0.477 176 V N 0.460 120.214 119.914 -0.267 0.000 2.426 176 V HA -0.103 4.062 4.120 0.075 0.000 0.242 176 V C 2.076 177.796 176.094 -0.623 0.000 1.036 176 V CA 1.093 63.008 62.300 -0.643 0.000 1.044 176 V CB -0.257 31.017 31.823 -0.915 0.000 0.688 176 V HN 0.086 nan 8.190 nan 0.000 0.462 177 K N 1.056 121.205 120.400 -0.418 0.000 2.152 177 K HA -0.115 4.250 4.320 0.075 0.000 0.206 177 K C 2.245 178.733 176.600 -0.186 0.000 1.048 177 K CA 1.756 57.862 56.287 -0.301 0.000 0.933 177 K CB -0.735 31.656 32.500 -0.181 0.000 0.721 177 K HN 0.421 nan 8.250 nan 0.000 0.447 178 S N 0.306 115.930 115.700 -0.127 0.000 2.399 178 S HA -0.029 4.485 4.470 0.075 0.000 0.231 178 S C 1.880 176.475 174.600 -0.007 0.000 1.022 178 S CA 1.234 59.415 58.200 -0.032 0.000 0.983 178 S CB -0.199 62.998 63.200 -0.004 0.000 0.803 178 S HN 0.280 nan 8.310 nan 0.000 0.480 179 I N 0.642 121.164 120.570 -0.080 0.000 2.333 179 I HA -0.090 4.125 4.170 0.075 0.000 0.246 179 I C 2.174 178.223 176.117 -0.112 0.000 1.106 179 I CA 0.622 61.870 61.300 -0.087 0.000 1.411 179 I CB -0.470 37.518 38.000 -0.020 0.000 1.082 179 I HN 0.126 nan 8.210 nan 0.000 0.420 180 V N 1.299 121.052 119.914 -0.268 0.000 2.252 180 V HA -0.349 3.816 4.120 0.075 0.000 0.249 180 V C 2.115 178.230 176.094 0.034 0.000 1.056 180 V CA 2.262 64.408 62.300 -0.257 0.000 1.022 180 V CB -0.655 30.884 31.823 -0.474 0.000 0.641 180 V HN 0.416 nan 8.190 nan 0.000 0.445 181 D N -0.942 119.473 120.400 0.025 0.000 2.117 181 D HA -0.166 4.519 4.640 0.075 0.000 0.197 181 D C 1.857 178.246 176.300 0.149 0.000 0.987 181 D CA 1.250 55.302 54.000 0.087 0.000 0.829 181 D CB -0.345 40.499 40.800 0.073 0.000 0.961 181 D HN 0.471 nan 8.370 nan 0.000 0.460 182 F N 1.214 121.175 119.950 0.019 0.000 2.146 182 F HA -0.176 4.398 4.527 0.079 0.000 0.298 182 F C 2.167 178.024 175.800 0.094 0.000 1.096 182 F CA 0.925 58.961 58.000 0.060 0.000 1.275 182 F CB -0.160 38.865 39.000 0.043 0.000 1.008 182 F HN -0.223 nan 8.300 nan 0.000 0.480 183 V N 0.343 120.320 119.914 0.105 0.000 2.358 183 V HA -0.286 3.879 4.120 0.075 0.000 0.246 183 V C 2.358 178.550 176.094 0.164 0.000 1.047 183 V CA 2.141 64.460 62.300 0.033 0.000 1.035 183 V CB -0.599 31.191 31.823 -0.055 0.000 0.658 183 V HN 0.233 nan 8.190 nan 0.000 0.452 184 K N -0.179 120.326 120.400 0.175 0.000 2.026 184 K HA -0.185 4.180 4.320 0.075 0.000 0.208 184 K C 1.919 178.569 176.600 0.083 0.000 1.048 184 K CA 1.815 58.187 56.287 0.141 0.000 0.929 184 K CB -0.275 32.313 32.500 0.147 0.000 0.713 184 K HN 0.406 nan 8.250 nan 0.000 0.439 185 D N -0.732 119.694 120.400 0.043 0.000 2.178 185 D HA -0.153 4.532 4.640 0.075 0.000 0.201 185 D C 1.749 178.033 176.300 -0.028 0.000 0.980 185 D CA 1.166 55.162 54.000 -0.006 0.000 0.842 185 D CB -0.117 40.663 40.800 -0.032 0.000 0.948 185 D HN 0.379 nan 8.370 nan 0.000 0.472 186 H N -0.497 118.473 119.070 -0.168 0.000 2.395 186 H HA 0.042 4.642 4.556 0.074 0.000 0.299 186 H C 1.518 176.803 175.328 -0.072 0.000 1.070 186 H CA 1.701 57.640 56.048 -0.181 0.000 1.356 186 H CB -0.013 29.610 29.762 -0.232 0.000 1.401 186 H HN 0.140 nan 8.280 nan 0.000 0.524 187 G N 0.472 109.423 108.800 0.250 0.000 2.200 187 G HA2 -0.392 3.613 3.960 0.075 0.000 0.268 187 G HA3 -0.392 3.613 3.960 0.075 0.000 0.268 187 G C 0.674 175.697 174.900 0.206 0.000 0.986 187 G CA 0.882 46.085 45.100 0.173 0.000 0.677 187 G HN 0.576 nan 8.290 nan 0.000 0.532 188 N N -0.699 118.257 118.700 0.425 0.000 2.433 188 N HA 0.355 5.139 4.740 0.075 0.000 0.270 188 N C -0.298 175.240 175.510 0.046 0.000 1.354 188 N CA -0.647 52.523 53.050 0.199 0.000 0.889 188 N CB 0.027 38.567 38.487 0.088 0.000 1.285 188 N HN 0.155 nan 8.380 nan 0.000 0.503 189 F N 0.691 120.727 119.950 0.144 0.000 2.443 189 F HA 0.269 4.841 4.527 0.074 0.000 0.353 189 F C 1.630 177.535 175.800 0.174 0.000 1.101 189 F CA -0.078 57.993 58.000 0.117 0.000 1.226 189 F CB 1.266 40.344 39.000 0.130 0.000 1.140 189 F HN -0.142 nan 8.300 nan 0.000 0.557 190 K N 2.010 122.628 120.400 0.363 0.000 2.399 190 K HA 0.417 4.782 4.320 0.075 0.000 0.196 190 K C -0.101 176.779 176.600 0.467 0.000 1.103 190 K CA 0.255 56.749 56.287 0.345 0.000 0.986 190 K CB 0.642 33.321 32.500 0.299 0.000 0.952 190 K HN 0.513 nan 8.250 nan 0.000 0.541 191 A N 0.520 123.663 122.820 0.539 0.000 2.475 191 A HA 0.738 5.103 4.320 0.075 0.000 0.301 191 A C -1.777 176.217 177.584 0.683 0.000 1.059 191 A CA -0.568 51.825 52.037 0.594 0.000 0.710 191 A CB 1.208 20.520 19.000 0.521 0.000 1.288 191 A HN 0.081 nan 8.150 nan 0.000 0.408 192 F N 2.268 122.504 119.950 0.477 0.000 2.671 192 F HA 0.633 5.205 4.527 0.075 0.000 0.332 192 F C -1.508 174.597 175.800 0.508 0.000 1.189 192 F CA -0.522 57.776 58.000 0.496 0.000 0.988 192 F CB 1.192 40.386 39.000 0.323 0.000 1.258 192 F HN 0.485 nan 8.300 nan 0.000 0.471 193 L N 4.919 126.405 121.223 0.439 0.000 2.365 193 L HA 0.650 5.035 4.340 0.075 0.000 0.273 193 L C -0.670 176.408 176.870 0.347 0.000 1.000 193 L CA -0.742 54.395 54.840 0.496 0.000 0.819 193 L CB 2.246 44.584 42.059 0.464 0.000 1.284 193 L HN 0.504 nan 8.230 nan 0.000 0.418 194 S N 3.938 119.914 115.700 0.461 0.000 2.519 194 S HA 0.639 5.154 4.470 0.075 0.000 0.309 194 S C -0.536 174.353 174.600 0.482 0.000 1.100 194 S CA -0.644 57.793 58.200 0.396 0.000 1.059 194 S CB 1.997 65.476 63.200 0.465 0.000 1.008 194 S HN 0.266 nan 8.310 nan 0.000 0.478 195 I N 3.824 124.573 120.570 0.297 0.000 2.377 195 I HA 0.485 4.700 4.170 0.075 0.000 0.293 195 I C 0.414 176.594 176.117 0.105 0.000 0.987 195 I CA -0.251 61.226 61.300 0.294 0.000 1.185 195 I CB 0.678 38.756 38.000 0.129 0.000 1.341 195 I HN 0.684 nan 8.210 nan 0.000 0.455 196 H N 3.024 122.262 119.070 0.280 0.000 2.960 196 H HA 0.708 5.310 4.556 0.076 0.000 0.303 196 H C -0.495 175.020 175.328 0.312 0.000 1.412 196 H CA -0.550 55.670 56.048 0.287 0.000 1.227 196 H CB 2.534 32.474 29.762 0.297 0.000 1.912 196 H HN 0.640 nan 8.280 nan 0.000 0.583 197 S N -0.218 115.781 115.700 0.499 0.000 2.596 197 S HA 0.503 5.018 4.470 0.075 0.000 0.270 197 S C -1.573 173.315 174.600 0.481 0.000 1.155 197 S CA -0.893 57.571 58.200 0.441 0.000 0.827 197 S CB 1.751 65.206 63.200 0.425 0.000 1.130 197 S HN 0.609 nan 8.310 nan 0.000 0.467 198 Y N -1.307 119.104 120.300 0.184 0.000 2.650 198 Y HA 0.934 5.528 4.550 0.074 0.000 0.331 198 Y C 0.761 176.662 175.900 0.001 0.000 1.082 198 Y CA -0.773 57.350 58.100 0.039 0.000 1.171 198 Y CB 1.432 39.814 38.460 -0.130 0.000 1.326 198 Y HN 0.771 nan 8.280 nan 0.000 0.513 199 S N -1.508 114.219 115.700 0.044 0.000 4.424 199 S HA -0.112 4.403 4.470 0.075 0.000 0.062 199 S C -0.497 174.017 174.600 -0.143 0.000 0.840 199 S CA 0.086 58.249 58.200 -0.062 0.000 1.089 199 S CB -0.841 62.268 63.200 -0.151 0.000 0.540 199 S HN 0.807 nan 8.310 nan 0.000 0.778 200 Q N 0.474 120.104 119.800 -0.282 0.000 2.459 200 Q HA -0.156 4.229 4.340 0.075 0.000 0.314 200 Q C -0.993 174.552 176.000 -0.758 0.000 1.432 200 Q CA 0.879 56.109 55.803 -0.955 0.000 0.823 200 Q CB -1.532 26.744 28.738 -0.770 0.000 1.124 200 Q HN 0.610 nan 8.270 nan 0.000 0.392 201 L N 0.526 121.600 121.223 -0.249 0.000 2.388 201 L HA 0.758 5.143 4.340 0.075 0.000 0.264 201 L C -0.761 176.300 176.870 0.319 0.000 0.998 201 L CA -1.258 53.643 54.840 0.101 0.000 0.817 201 L CB 1.587 43.671 42.059 0.041 0.000 1.338 201 L HN 0.141 nan 8.230 nan 0.000 0.414 202 L N 3.494 124.870 121.223 0.255 0.000 2.342 202 L HA 0.644 5.029 4.340 0.075 0.000 0.276 202 L C -1.301 175.632 176.870 0.105 0.000 0.997 202 L CA 0.006 54.850 54.840 0.006 0.000 0.838 202 L CB 1.243 43.179 42.059 -0.205 0.000 1.224 202 L HN 0.403 nan 8.230 nan 0.000 0.416 203 L N 5.221 126.505 121.223 0.101 0.000 2.341 203 L HA 0.649 5.033 4.340 0.075 0.000 0.267 203 L C -0.990 175.976 176.870 0.160 0.000 1.009 203 L CA -0.953 53.910 54.840 0.039 0.000 0.819 203 L CB 1.863 43.907 42.059 -0.025 0.000 1.323 203 L HN 0.627 nan 8.230 nan 0.000 0.425 204 Y N -0.083 120.243 120.300 0.045 0.000 2.633 204 Y HA 0.806 5.400 4.550 0.074 0.000 0.339 204 Y C -2.874 172.886 175.900 -0.233 0.000 1.045 204 Y CA -3.597 54.400 58.100 -0.172 0.000 1.098 204 Y CB 0.075 38.350 38.460 -0.308 0.000 1.296 204 Y HN 0.251 nan 8.280 nan 0.000 0.494 205 P HA 0.151 nan 4.420 nan 0.000 0.272 205 P C -1.392 175.679 177.300 -0.382 0.000 1.230 205 P CA 0.302 63.181 63.100 -0.368 0.000 0.788 205 P CB 0.453 31.688 31.700 -0.774 0.000 0.949 206 Y N -0.925 119.250 120.300 -0.207 0.000 2.650 206 Y HA 0.576 5.170 4.550 0.074 0.000 0.331 206 Y C 1.692 177.493 175.900 -0.166 0.000 1.082 206 Y CA -0.138 57.841 58.100 -0.202 0.000 1.171 206 Y CB 1.074 39.318 38.460 -0.360 0.000 1.326 206 Y HN 0.420 nan 8.280 nan 0.000 0.513 207 G N -1.060 107.817 108.800 0.129 0.000 2.781 207 G HA2 -0.099 3.906 3.960 0.075 0.000 0.208 207 G HA3 -0.099 3.906 3.960 0.075 0.000 0.208 207 G C 0.859 175.791 174.900 0.053 0.000 1.099 207 G CA 0.228 45.361 45.100 0.055 0.000 0.776 207 G HN 0.722 nan 8.290 nan 0.000 0.532 208 Y N 0.375 120.677 120.300 0.004 0.000 2.517 208 Y HA 0.456 5.051 4.550 0.075 0.000 0.281 208 Y C 0.668 176.505 175.900 -0.104 0.000 1.125 208 Y CA 0.378 58.444 58.100 -0.057 0.000 1.283 208 Y CB -0.018 38.406 38.460 -0.061 0.000 1.042 208 Y HN 0.006 nan 8.280 nan 0.000 0.547 209 T N -0.084 114.119 114.554 -0.584 0.000 2.909 209 T HA 0.279 4.674 4.350 0.075 0.000 0.299 209 T C 0.786 175.324 174.700 -0.270 0.000 1.073 209 T CA -0.031 61.784 62.100 -0.475 0.000 0.999 209 T CB 1.522 69.882 68.868 -0.848 0.000 1.098 209 T HN 0.278 nan 8.240 nan 0.000 0.477 210 T N 0.770 115.223 114.554 -0.169 0.000 3.085 210 T HA 0.083 4.478 4.350 0.075 0.000 0.263 210 T C 0.933 175.591 174.700 -0.069 0.000 1.127 210 T CA 0.259 62.294 62.100 -0.107 0.000 1.103 210 T CB -0.209 68.607 68.868 -0.087 0.000 0.921 210 T HN 0.683 nan 8.240 nan 0.000 0.510 211 Q N 1.950 121.701 119.800 -0.081 0.000 2.315 211 Q HA 0.103 4.487 4.340 0.075 0.000 0.289 211 Q C -0.778 175.263 176.000 0.067 0.000 1.044 211 Q CA -0.021 55.776 55.803 -0.011 0.000 0.920 211 Q CB 0.366 29.089 28.738 -0.025 0.000 1.214 211 Q HN 0.316 nan 8.270 nan 0.000 0.392 212 S N 4.464 120.187 115.700 0.038 0.000 2.548 212 S HA 0.239 4.753 4.470 0.075 0.000 0.277 212 S C 0.404 175.002 174.600 -0.004 0.000 1.315 212 S CA -0.646 57.563 58.200 0.014 0.000 1.050 212 S CB 0.190 63.393 63.200 0.005 0.000 0.918 212 S HN 0.583 nan 8.310 nan 0.000 0.497 213 I N 0.877 121.359 120.570 -0.147 0.000 2.882 213 I HA 0.278 4.493 4.170 0.075 0.000 0.286 213 I C -1.880 174.201 176.117 -0.061 0.000 1.139 213 I CA -2.003 59.175 61.300 -0.203 0.000 1.379 213 I CB 0.004 37.616 38.000 -0.648 0.000 1.410 213 I HN 0.335 nan 8.210 nan 0.000 0.594 214 P HA -0.081 nan 4.420 nan 0.000 0.222 214 P C 0.311 177.610 177.300 -0.002 0.000 1.147 214 P CA 1.199 64.315 63.100 0.026 0.000 0.790 214 P CB 0.012 31.743 31.700 0.051 0.000 0.780 215 D N -0.626 119.769 120.400 -0.008 0.000 2.460 215 D HA 0.006 4.690 4.640 0.075 0.000 0.229 215 D C 1.538 177.747 176.300 -0.152 0.000 1.170 215 D CA -0.054 53.912 54.000 -0.056 0.000 0.827 215 D CB 0.163 40.944 40.800 -0.031 0.000 0.973 215 D HN 0.231 nan 8.370 nan 0.000 0.496 216 K N 0.820 121.131 120.400 -0.149 0.000 2.032 216 K HA -0.145 4.220 4.320 0.075 0.000 0.209 216 K C 1.503 177.993 176.600 -0.182 0.000 1.048 216 K CA 1.232 57.400 56.287 -0.199 0.000 0.927 216 K CB 0.127 32.579 32.500 -0.079 0.000 0.712 216 K HN -0.059 nan 8.250 nan 0.000 0.441 217 T N 1.050 115.552 114.554 -0.086 0.000 2.720 217 T HA -0.176 4.219 4.350 0.075 0.000 0.268 217 T C 1.722 176.381 174.700 -0.068 0.000 1.037 217 T CA 1.710 63.779 62.100 -0.052 0.000 1.144 217 T CB -0.168 68.691 68.868 -0.016 0.000 0.864 217 T HN 0.451 nan 8.240 nan 0.000 0.444 218 E N 0.608 120.772 120.200 -0.060 0.000 2.047 218 E HA -0.083 4.312 4.350 0.075 0.000 0.191 218 E C 2.186 178.733 176.600 -0.088 0.000 0.987 218 E CA 0.818 57.201 56.400 -0.028 0.000 0.799 218 E CB -0.163 29.567 29.700 0.050 0.000 0.752 218 E HN 0.412 nan 8.360 nan 0.000 0.449 219 L N 1.246 122.357 121.223 -0.186 0.000 2.131 219 L HA -0.172 4.213 4.340 0.075 0.000 0.210 219 L C 2.629 179.340 176.870 -0.264 0.000 1.092 219 L CA 0.911 55.633 54.840 -0.197 0.000 0.759 219 L CB -0.769 40.961 42.059 -0.547 0.000 0.903 219 L HN 0.340 nan 8.230 nan 0.000 0.435 220 N N 0.272 118.740 118.700 -0.386 0.000 2.188 220 N HA -0.246 4.539 4.740 0.075 0.000 0.184 220 N C 1.953 177.437 175.510 -0.043 0.000 1.018 220 N CA 1.301 54.285 53.050 -0.110 0.000 0.858 220 N CB 0.198 38.691 38.487 0.009 0.000 0.989 220 N HN 0.271 nan 8.380 nan 0.000 0.426 221 Q N 0.821 120.575 119.800 -0.077 0.000 2.123 221 Q HA 0.014 4.399 4.340 0.075 0.000 0.199 221 Q C 1.992 177.887 176.000 -0.175 0.000 0.966 221 Q CA 1.020 56.769 55.803 -0.090 0.000 0.845 221 Q CB -0.262 28.444 28.738 -0.053 0.000 0.907 221 Q HN 0.152 nan 8.270 nan 0.000 0.439 222 V N 0.801 120.591 119.914 -0.207 0.000 2.343 222 V HA -0.273 3.892 4.120 0.075 0.000 0.247 222 V C 2.286 178.174 176.094 -0.342 0.000 1.051 222 V CA 1.784 63.905 62.300 -0.298 0.000 1.036 222 V CB -1.291 30.347 31.823 -0.309 0.000 0.654 222 V HN 0.505 nan 8.190 nan 0.000 0.451 223 A N -0.054 122.587 122.820 -0.297 0.000 1.902 223 A HA -0.287 4.078 4.320 0.075 0.000 0.217 223 A C 2.350 179.522 177.584 -0.687 0.000 1.181 223 A CA 2.266 54.056 52.037 -0.412 0.000 0.623 223 A CB -0.521 18.443 19.000 -0.059 0.000 0.818 223 A HN 0.551 nan 8.150 nan 0.000 0.443 224 K N -0.267 119.648 120.400 -0.809 0.000 2.097 224 K HA -0.115 4.249 4.320 0.075 0.000 0.206 224 K C 2.078 178.441 176.600 -0.395 0.000 1.049 224 K CA 1.678 57.465 56.287 -0.832 0.000 0.933 224 K CB -0.194 32.052 32.500 -0.424 0.000 0.717 224 K HN 0.405 nan 8.250 nan 0.000 0.442 225 S N 0.339 115.863 115.700 -0.293 0.000 2.387 225 S HA -0.055 4.460 4.470 0.075 0.000 0.226 225 S C 1.937 176.413 174.600 -0.206 0.000 1.026 225 S CA 0.960 59.041 58.200 -0.199 0.000 0.972 225 S CB -0.085 63.018 63.200 -0.162 0.000 0.814 225 S HN 0.525 nan 8.310 nan 0.000 0.477 226 A N 0.960 123.617 122.820 -0.270 0.000 1.930 226 A HA 0.012 4.376 4.320 0.075 0.000 0.217 226 A C 2.280 179.743 177.584 -0.201 0.000 1.175 226 A CA 1.118 53.016 52.037 -0.232 0.000 0.627 226 A CB -0.742 18.087 19.000 -0.286 0.000 0.815 226 A HN 0.332 nan 8.150 nan 0.000 0.443 227 V N -0.114 119.654 119.914 -0.243 0.000 2.358 227 V HA -0.234 3.930 4.120 0.075 0.000 0.246 227 V C 3.051 179.091 176.094 -0.090 0.000 1.047 227 V CA 1.824 64.026 62.300 -0.165 0.000 1.035 227 V CB -1.080 30.678 31.823 -0.107 0.000 0.658 227 V HN 0.609 nan 8.190 nan 0.000 0.452 228 A N -0.035 122.728 122.820 -0.096 0.000 1.908 228 A HA -0.161 4.204 4.320 0.075 0.000 0.218 228 A C 2.418 179.968 177.584 -0.057 0.000 1.181 228 A CA 2.242 54.248 52.037 -0.052 0.000 0.627 228 A CB -0.773 18.195 19.000 -0.053 0.000 0.818 228 A HN 0.571 nan 8.150 nan 0.000 0.445 229 A N -0.436 122.332 122.820 -0.086 0.000 1.873 229 A HA -0.033 4.332 4.320 0.075 0.000 0.215 229 A C 2.232 179.772 177.584 -0.074 0.000 1.186 229 A CA 1.475 53.461 52.037 -0.086 0.000 0.616 229 A CB -0.691 18.240 19.000 -0.115 0.000 0.823 229 A HN 0.662 nan 8.150 nan 0.000 0.442 230 L N -0.381 120.792 121.223 -0.083 0.000 2.042 230 L HA -0.189 4.196 4.340 0.075 0.000 0.210 230 L C 2.457 179.321 176.870 -0.011 0.000 1.076 230 L CA 2.345 57.148 54.840 -0.062 0.000 0.749 230 L CB -0.251 41.720 42.059 -0.147 0.000 0.893 230 L HN 0.480 nan 8.230 nan 0.000 0.432 231 K N -0.390 120.013 120.400 0.004 0.000 2.362 231 K HA -0.159 4.206 4.320 0.075 0.000 0.200 231 K C 2.121 178.734 176.600 0.021 0.000 1.046 231 K CA 1.195 57.515 56.287 0.055 0.000 0.952 231 K CB -0.067 32.471 32.500 0.064 0.000 0.753 231 K HN 0.564 nan 8.250 nan 0.000 0.466 232 S N 0.337 116.025 115.700 -0.021 0.000 2.419 232 S HA -0.132 4.383 4.470 0.075 0.000 0.233 232 S C 1.848 176.389 174.600 -0.098 0.000 1.016 232 S CA 0.800 58.972 58.200 -0.046 0.000 0.974 232 S CB -0.263 62.906 63.200 -0.052 0.000 0.786 232 S HN 0.348 nan 8.310 nan 0.000 0.492 233 L N -1.518 119.609 121.223 -0.160 0.000 2.145 233 L HA 0.174 4.559 4.340 0.075 0.000 0.201 233 L C 1.465 178.003 176.870 -0.554 0.000 1.075 233 L CA 1.089 55.675 54.840 -0.424 0.000 0.773 233 L CB -0.087 41.557 42.059 -0.691 0.000 0.936 233 L HN 0.352 nan 8.230 nan 0.000 0.451 234 Y N -1.456 118.867 120.300 0.038 0.000 2.563 234 Y HA 0.351 4.946 4.550 0.074 0.000 0.250 234 Y C 1.371 177.302 175.900 0.051 0.000 1.126 234 Y CA 0.131 58.256 58.100 0.041 0.000 1.231 234 Y CB 0.715 39.199 38.460 0.040 0.000 1.288 234 Y HN 0.158 nan 8.280 nan 0.000 0.537 235 G N 0.482 109.374 108.800 0.154 0.000 2.159 235 G HA2 -0.287 3.718 3.960 0.075 0.000 0.256 235 G HA3 -0.287 3.718 3.960 0.075 0.000 0.256 235 G C 0.182 175.175 174.900 0.156 0.000 0.977 235 G CA 0.349 45.526 45.100 0.129 0.000 0.652 235 G HN 0.231 nan 8.290 nan 0.000 0.531 236 T N 1.734 116.412 114.554 0.205 0.000 2.817 236 T HA 0.439 4.834 4.350 0.075 0.000 0.295 236 T C 0.599 175.471 174.700 0.286 0.000 0.958 236 T CA 0.755 63.000 62.100 0.242 0.000 1.157 236 T CB 1.245 70.300 68.868 0.311 0.000 0.898 236 T HN 0.261 nan 8.240 nan 0.000 0.536 237 S N 3.029 118.874 115.700 0.241 0.000 2.430 237 S HA 0.433 4.948 4.470 0.075 0.000 0.289 237 S C -0.763 174.016 174.600 0.299 0.000 1.143 237 S CA -0.584 57.761 58.200 0.241 0.000 1.067 237 S CB 0.089 63.371 63.200 0.137 0.000 0.964 237 S HN 0.499 nan 8.310 nan 0.000 0.485 238 Y N 1.929 122.301 120.300 0.121 0.000 2.528 238 Y HA 0.504 5.099 4.550 0.074 0.000 0.335 238 Y C 0.478 176.466 175.900 0.147 0.000 1.093 238 Y CA -1.030 57.149 58.100 0.132 0.000 1.134 238 Y CB 1.210 39.757 38.460 0.145 0.000 1.253 238 Y HN 0.442 nan 8.280 nan 0.000 0.478 239 K N 1.486 122.030 120.400 0.240 0.000 2.166 239 K HA 0.563 4.927 4.320 0.075 0.000 0.245 239 K C -1.688 175.058 176.600 0.244 0.000 0.967 239 K CA -0.738 55.639 56.287 0.150 0.000 0.863 239 K CB 1.720 34.225 32.500 0.008 0.000 1.107 239 K HN 0.549 nan 8.250 nan 0.000 0.436 240 Y N -2.246 118.092 120.300 0.063 0.000 2.588 240 Y HA 0.850 5.445 4.550 0.074 0.000 0.343 240 Y C -0.149 175.749 175.900 -0.003 0.000 1.065 240 Y CA -1.120 57.010 58.100 0.051 0.000 1.038 240 Y CB 1.847 40.367 38.460 0.101 0.000 1.297 240 Y HN 0.696 nan 8.280 nan 0.000 0.467 241 G N 0.255 109.035 108.800 -0.032 0.000 2.324 241 G HA2 0.430 4.435 3.960 0.075 0.000 0.293 241 G HA3 0.430 4.435 3.960 0.075 0.000 0.293 241 G C -1.455 172.869 174.900 -0.959 0.000 1.297 241 G CA -0.570 44.314 45.100 -0.361 0.000 0.853 241 G HN 1.260 nan 8.290 nan 0.000 0.535 242 S N -0.840 114.303 115.700 -0.928 0.000 2.592 242 S HA 0.480 4.995 4.470 0.075 0.000 0.271 242 S C 1.630 176.008 174.600 -0.370 0.000 1.326 242 S CA -0.077 57.651 58.200 -0.786 0.000 1.024 242 S CB 1.038 64.003 63.200 -0.391 0.000 0.921 242 S HN 0.648 nan 8.310 nan 0.000 0.527 243 I N 1.484 121.903 120.570 -0.252 0.000 2.163 243 I HA -0.182 4.033 4.170 0.075 0.000 0.243 243 I C 2.371 178.430 176.117 -0.097 0.000 1.085 243 I CA 1.635 62.859 61.300 -0.127 0.000 1.347 243 I CB -0.360 37.607 38.000 -0.056 0.000 1.044 243 I HN 0.732 nan 8.210 nan 0.000 0.408 244 I N 0.571 121.079 120.570 -0.102 0.000 2.394 244 I HA -0.267 3.948 4.170 0.075 0.000 0.251 244 I C 2.516 178.568 176.117 -0.109 0.000 1.136 244 I CA 1.802 63.037 61.300 -0.108 0.000 1.425 244 I CB -0.053 37.871 38.000 -0.126 0.000 1.079 244 I HN 0.393 nan 8.210 nan 0.000 0.425 245 T N -3.826 110.659 114.554 -0.116 0.000 3.067 245 T HA 0.007 4.402 4.350 0.075 0.000 0.261 245 T C 1.559 176.210 174.700 -0.081 0.000 1.110 245 T CA 1.139 63.182 62.100 -0.095 0.000 1.113 245 T CB -0.283 68.525 68.868 -0.100 0.000 0.917 245 T HN 0.210 nan 8.240 nan 0.000 0.499 246 T N 1.336 115.833 114.554 -0.095 0.000 2.901 246 T HA 0.381 4.776 4.350 0.075 0.000 0.252 246 T C 1.524 176.202 174.700 -0.037 0.000 1.035 246 T CA 0.487 62.538 62.100 -0.082 0.000 1.142 246 T CB -0.018 68.782 68.868 -0.114 0.000 0.869 246 T HN 0.332 nan 8.240 nan 0.000 0.442 247 I N -2.160 118.402 120.570 -0.014 0.000 5.513 247 I HA 0.388 4.602 4.170 0.075 0.000 0.233 247 I C -0.060 176.146 176.117 0.148 0.000 0.920 247 I CA -0.457 60.867 61.300 0.040 0.000 1.843 247 I CB 0.435 38.453 38.000 0.029 0.000 1.466 247 I HN 0.096 nan 8.210 nan 0.000 0.469 248 Y N -0.174 120.102 120.300 -0.040 0.000 2.779 248 Y HA 0.222 4.816 4.550 0.074 0.000 0.340 248 Y C -0.819 175.071 175.900 -0.017 0.000 1.252 248 Y CA -1.065 57.018 58.100 -0.029 0.000 1.072 248 Y CB 0.923 39.369 38.460 -0.023 0.000 1.343 248 Y HN 0.182 nan 8.280 nan 0.000 0.450 249 Q N 2.110 121.634 119.800 -0.460 0.000 2.330 249 Q HA 0.555 4.940 4.340 0.075 0.000 0.279 249 Q C -1.408 174.628 176.000 0.060 0.000 1.024 249 Q CA 0.543 56.216 55.803 -0.217 0.000 0.900 249 Q CB 0.448 28.975 28.738 -0.351 0.000 1.221 249 Q HN 0.720 nan 8.270 nan 0.000 0.396 250 A N 3.062 125.925 122.820 0.071 0.000 2.465 250 A HA 0.524 4.889 4.320 0.075 0.000 0.292 250 A C -0.984 176.676 177.584 0.126 0.000 1.041 250 A CA -0.491 51.613 52.037 0.112 0.000 0.718 250 A CB 1.557 20.620 19.000 0.105 0.000 1.266 250 A HN 0.789 nan 8.150 nan 0.000 0.403 251 S N 0.946 116.712 115.700 0.111 0.000 2.638 251 S HA 0.748 5.263 4.470 0.075 0.000 0.298 251 S C 0.893 175.549 174.600 0.093 0.000 1.111 251 S CA 0.157 58.416 58.200 0.098 0.000 1.027 251 S CB 1.444 64.649 63.200 0.009 0.000 1.064 251 S HN 2.657 nan 8.310 nan 0.000 0.525 252 G N 0.302 109.159 108.800 0.095 0.000 2.160 252 G HA2 -0.068 3.937 3.960 0.075 0.000 0.251 252 G HA3 -0.068 3.937 3.960 0.075 0.000 0.251 252 G C 0.473 175.559 174.900 0.309 0.000 1.008 252 G CA -0.125 45.109 45.100 0.224 0.000 0.724 252 G HN 1.365 nan 8.290 nan 0.000 0.514 253 G N -0.249 108.663 108.800 0.187 0.000 2.467 253 G HA2 0.587 4.592 3.960 0.075 0.000 0.257 253 G HA3 0.587 4.592 3.960 0.075 0.000 0.257 253 G C 1.221 175.999 174.900 -0.204 0.000 1.227 253 G CA 0.824 45.954 45.100 0.049 0.000 0.835 253 G HN 1.287 nan 8.290 nan 0.000 0.556 254 S N 1.685 117.010 115.700 -0.624 0.000 2.368 254 S HA -0.209 4.306 4.470 0.075 0.000 0.225 254 S C 2.319 176.646 174.600 -0.454 0.000 1.030 254 S CA 1.480 58.982 58.200 -1.164 0.000 0.999 254 S CB -0.548 61.877 63.200 -1.292 0.000 0.844 254 S HN 0.878 nan 8.310 nan 0.000 0.459 255 I N -0.266 120.229 120.570 -0.123 0.000 2.546 255 I HA -0.000 4.215 4.170 0.075 0.000 0.255 255 I C 1.427 177.570 176.117 0.044 0.000 1.163 255 I CA 1.540 62.834 61.300 -0.010 0.000 1.457 255 I CB -0.462 37.608 38.000 0.117 0.000 1.092 255 I HN -0.017 nan 8.210 nan 0.000 0.434 256 D N 0.785 121.275 120.400 0.150 0.000 2.149 256 D HA -0.170 4.514 4.640 0.075 0.000 0.201 256 D C 1.602 178.108 176.300 0.344 0.000 0.972 256 D CA 1.323 55.554 54.000 0.384 0.000 0.835 256 D CB -0.317 40.801 40.800 0.529 0.000 0.966 256 D HN 0.673 nan 8.370 nan 0.000 0.476 257 W N 1.929 123.244 121.300 0.025 0.000 2.378 257 W HA -0.223 4.484 4.660 0.077 0.000 0.313 257 W C 2.581 179.038 176.519 -0.103 0.000 1.197 257 W CA 2.679 60.026 57.345 0.004 0.000 1.304 257 W CB -0.419 29.080 29.460 0.065 0.000 1.148 257 W HN -0.003 nan 8.180 nan 0.000 0.494 258 S N -0.713 114.817 115.700 -0.284 0.000 2.370 258 S HA -0.359 4.156 4.470 0.075 0.000 0.226 258 S C 1.881 176.249 174.600 -0.387 0.000 1.033 258 S CA 1.443 59.258 58.200 -0.642 0.000 1.011 258 S CB -1.623 60.975 63.200 -1.004 0.000 0.852 258 S HN 0.501 nan 8.310 nan 0.000 0.457 259 Y N 3.236 123.367 120.300 -0.281 0.000 2.181 259 Y HA -0.042 4.553 4.550 0.074 0.000 0.288 259 Y C 2.046 177.832 175.900 -0.189 0.000 1.146 259 Y CA 1.793 59.765 58.100 -0.213 0.000 1.164 259 Y CB -0.609 37.734 38.460 -0.195 0.000 0.982 259 Y HN 0.222 nan 8.280 nan 0.000 0.515 260 N N -0.016 118.646 118.700 -0.063 0.000 2.520 260 N HA -0.116 4.668 4.740 0.075 0.000 0.185 260 N C 1.032 176.349 175.510 -0.322 0.000 1.068 260 N CA 0.809 53.794 53.050 -0.109 0.000 0.911 260 N CB -0.175 38.330 38.487 0.030 0.000 0.961 260 N HN 0.485 nan 8.380 nan 0.000 0.446 261 Q N -0.696 118.795 119.800 -0.514 0.000 2.403 261 Q HA 0.216 4.601 4.340 0.075 0.000 0.203 261 Q C 1.009 176.797 176.000 -0.355 0.000 0.932 261 Q CA 0.243 55.737 55.803 -0.516 0.000 0.945 261 Q CB 0.162 28.433 28.738 -0.779 0.000 1.045 261 Q HN 0.386 nan 8.270 nan 0.000 0.511 262 G N 1.059 109.628 108.800 -0.385 0.000 2.157 262 G HA2 -0.242 3.763 3.960 0.075 0.000 0.239 262 G HA3 -0.242 3.763 3.960 0.075 0.000 0.239 262 G C 0.165 174.890 174.900 -0.292 0.000 0.982 262 G CA -0.238 44.660 45.100 -0.338 0.000 0.650 262 G HN 0.355 nan 8.290 nan 0.000 0.527 263 I N 1.610 122.019 120.570 -0.268 0.000 2.269 263 I HA 0.187 4.402 4.170 0.075 0.000 0.293 263 I C 1.617 177.656 176.117 -0.130 0.000 1.106 263 I CA -0.264 60.984 61.300 -0.085 0.000 1.248 263 I CB 1.184 39.200 38.000 0.028 0.000 1.444 263 I HN 0.136 nan 8.210 nan 0.000 0.497 264 K N 5.285 125.563 120.400 -0.203 0.000 2.026 264 K HA -0.152 4.213 4.320 0.075 0.000 0.208 264 K C 0.132 176.599 176.600 -0.222 0.000 1.048 264 K CA 1.530 57.627 56.287 -0.316 0.000 0.929 264 K CB 0.083 32.247 32.500 -0.559 0.000 0.713 264 K HN 0.423 nan 8.250 nan 0.000 0.439 265 Y N 1.382 121.781 120.300 0.165 0.000 2.636 265 Y HA 0.165 4.760 4.550 0.074 0.000 0.334 265 Y C -0.461 175.559 175.900 0.201 0.000 1.286 265 Y CA -0.301 57.925 58.100 0.210 0.000 1.688 265 Y CB 0.498 39.195 38.460 0.395 0.000 1.662 265 Y HN -0.148 nan 8.280 nan 0.000 0.465 266 S N 3.443 119.119 115.700 -0.041 0.000 2.498 266 S HA 0.650 5.165 4.470 0.075 0.000 0.324 266 S C -0.906 173.563 174.600 -0.218 0.000 1.071 266 S CA -0.532 57.716 58.200 0.080 0.000 1.113 266 S CB 0.196 63.450 63.200 0.090 0.000 0.976 266 S HN 0.301 nan 8.310 nan 0.000 0.462 267 F N 0.710 120.872 119.950 0.353 0.000 2.588 267 F HA 0.510 5.081 4.527 0.074 0.000 0.310 267 F C 0.416 176.403 175.800 0.311 0.000 1.082 267 F CA -0.692 57.468 58.000 0.266 0.000 0.929 267 F CB 2.170 41.291 39.000 0.203 0.000 1.254 267 F HN 0.207 nan 8.300 nan 0.000 0.455 268 T N 2.321 117.125 114.554 0.417 0.000 2.829 268 T HA 0.565 4.960 4.350 0.075 0.000 0.280 268 T C -1.159 173.750 174.700 0.349 0.000 0.999 268 T CA -0.448 61.896 62.100 0.407 0.000 0.983 268 T CB 0.735 69.751 68.868 0.248 0.000 0.968 268 T HN 0.166 nan 8.240 nan 0.000 0.446 269 F N 1.998 122.164 119.950 0.361 0.000 2.443 269 F HA 0.409 4.981 4.527 0.075 0.000 0.335 269 F C 0.868 176.887 175.800 0.364 0.000 1.104 269 F CA -0.876 57.342 58.000 0.363 0.000 1.013 269 F CB 1.379 40.587 39.000 0.345 0.000 1.136 269 F HN 0.325 nan 8.300 nan 0.000 0.470 270 E N 4.978 125.469 120.200 0.484 0.000 2.102 270 E HA 0.317 4.712 4.350 0.075 0.000 0.263 270 E C -0.185 176.617 176.600 0.338 0.000 0.894 270 E CA -0.233 56.380 56.400 0.354 0.000 0.746 270 E CB 1.352 31.151 29.700 0.166 0.000 1.129 270 E HN 0.545 nan 8.360 nan 0.000 0.416 271 L N 1.533 122.987 121.223 0.385 0.000 2.506 271 L HA 0.325 4.710 4.340 0.075 0.000 0.199 271 L C 1.381 178.384 176.870 0.222 0.000 1.178 271 L CA -0.566 54.495 54.840 0.369 0.000 0.868 271 L CB 0.087 42.336 42.059 0.317 0.000 1.451 271 L HN 0.254 nan 8.230 nan 0.000 0.526 272 R N 0.115 120.741 120.500 0.210 0.000 2.774 272 R HA 0.036 4.420 4.340 0.075 0.000 0.269 272 R C -0.639 175.753 176.300 0.153 0.000 1.068 272 R CA -0.330 55.853 56.100 0.138 0.000 1.180 272 R CB 0.260 30.635 30.300 0.125 0.000 1.077 272 R HN 0.639 nan 8.270 nan 0.000 0.513 273 D N -1.160 119.281 120.400 0.068 0.000 2.494 273 D HA 0.037 4.722 4.640 0.075 0.000 0.256 273 D C 0.669 177.010 176.300 0.069 0.000 1.197 273 D CA -0.330 53.692 54.000 0.037 0.000 1.096 273 D CB -0.342 40.462 40.800 0.005 0.000 1.191 273 D HN 0.504 nan 8.370 nan 0.000 0.608 274 T N -5.267 109.293 114.554 0.011 0.000 3.176 274 T HA 0.548 4.942 4.350 0.075 0.000 0.263 274 T C 1.146 175.876 174.700 0.049 0.000 1.021 274 T CA 0.203 62.348 62.100 0.074 0.000 0.905 274 T CB -0.088 68.791 68.868 0.018 0.000 1.057 274 T HN 0.876 nan 8.240 nan 0.000 0.558 275 G N 1.793 110.464 108.800 -0.215 0.000 2.551 275 G HA2 -0.217 3.788 3.960 0.075 0.000 0.186 275 G HA3 -0.217 3.788 3.960 0.075 0.000 0.186 275 G C 0.988 175.667 174.900 -0.368 0.000 1.002 275 G CA 0.219 45.113 45.100 -0.343 0.000 0.723 275 G HN 0.412 nan 8.290 nan 0.000 0.481 276 R N 0.679 120.981 120.500 -0.329 0.000 2.094 276 R HA -0.008 4.377 4.340 0.075 0.000 0.239 276 R C 1.868 177.761 176.300 -0.679 0.000 1.137 276 R CA 2.421 58.230 56.100 -0.484 0.000 0.943 276 R CB -0.879 29.136 30.300 -0.475 0.000 0.850 276 R HN 0.544 nan 8.270 nan 0.000 0.433 277 Y N -1.370 118.771 120.300 -0.265 0.000 2.498 277 Y HA 0.362 4.957 4.550 0.075 0.000 0.259 277 Y C 1.616 177.258 175.900 -0.430 0.000 1.086 277 Y CA 0.371 58.313 58.100 -0.263 0.000 1.287 277 Y CB 0.045 38.405 38.460 -0.168 0.000 1.146 277 Y HN 0.377 nan 8.280 nan 0.000 0.523 278 G N 1.146 109.544 108.800 -0.670 0.000 2.583 278 G HA2 -0.388 3.617 3.960 0.075 0.000 0.292 278 G HA3 -0.388 3.617 3.960 0.075 0.000 0.292 278 G C 0.653 175.116 174.900 -0.729 0.000 1.203 278 G CA 0.705 44.956 45.100 -1.416 0.000 0.987 278 G HN 0.197 nan 8.290 nan 0.000 0.554 279 F N -0.193 119.679 119.950 -0.129 0.000 2.502 279 F HA 0.281 4.853 4.527 0.076 0.000 0.298 279 F C 1.942 177.670 175.800 -0.120 0.000 1.111 279 F CA 0.708 58.697 58.000 -0.017 0.000 1.445 279 F CB -0.115 38.874 39.000 -0.017 0.000 1.081 279 F HN 0.094 nan 8.300 nan 0.000 0.558 280 L N 0.961 122.173 121.223 -0.019 0.000 2.923 280 L HA 0.273 4.658 4.340 0.075 0.000 0.231 280 L C -0.215 176.636 176.870 -0.032 0.000 1.300 280 L CA -0.427 54.366 54.840 -0.079 0.000 1.184 280 L CB -0.618 41.400 42.059 -0.069 0.000 1.511 280 L HN -0.042 nan 8.230 nan 0.000 0.448 281 L N 2.459 123.691 121.223 0.016 0.000 2.453 281 L HA 0.325 4.709 4.340 0.075 0.000 0.272 281 L C -1.887 175.002 176.870 0.033 0.000 1.182 281 L CA -0.893 53.955 54.840 0.014 0.000 0.858 281 L CB 0.227 42.354 42.059 0.113 0.000 1.120 281 L HN 0.160 nan 8.230 nan 0.000 0.474 282 P HA 0.036 nan 4.420 nan 0.000 0.267 282 P C -0.095 177.199 177.300 -0.010 0.000 1.200 282 P CA 0.181 63.184 63.100 -0.162 0.000 0.772 282 P CB 0.741 32.207 31.700 -0.389 0.000 0.855 283 A N 2.760 125.591 122.820 0.018 0.000 2.024 283 A HA -0.191 4.173 4.320 0.075 0.000 0.220 283 A C 2.002 179.471 177.584 -0.191 0.000 1.164 283 A CA 2.156 54.079 52.037 -0.189 0.000 0.643 283 A CB -1.554 17.327 19.000 -0.200 0.000 0.806 283 A HN 0.612 nan 8.150 nan 0.000 0.451 284 S N -0.854 114.763 115.700 -0.138 0.000 2.547 284 S HA -0.125 4.390 4.470 0.075 0.000 0.235 284 S C 1.459 175.973 174.600 -0.143 0.000 0.980 284 S CA 1.139 59.262 58.200 -0.130 0.000 0.941 284 S CB -0.282 62.850 63.200 -0.113 0.000 0.763 284 S HN 0.723 nan 8.310 nan 0.000 0.532 285 Q N -0.091 119.624 119.800 -0.142 0.000 2.282 285 Q HA 0.351 4.736 4.340 0.075 0.000 0.206 285 Q C 1.487 177.405 176.000 -0.137 0.000 0.878 285 Q CA -0.094 55.628 55.803 -0.135 0.000 0.944 285 Q CB -0.097 28.586 28.738 -0.092 0.000 1.100 285 Q HN 0.588 nan 8.270 nan 0.000 0.509 286 I N 0.573 121.045 120.570 -0.164 0.000 2.076 286 I HA -0.313 3.901 4.170 0.075 0.000 0.237 286 I C 1.817 177.791 176.117 -0.238 0.000 1.059 286 I CA 1.123 62.313 61.300 -0.184 0.000 1.317 286 I CB -0.213 37.633 38.000 -0.257 0.000 1.037 286 I HN 0.212 nan 8.210 nan 0.000 0.398 287 I N 0.600 121.028 120.570 -0.238 0.000 2.179 287 I HA -0.147 4.067 4.170 0.075 0.000 0.242 287 I C -0.230 175.673 176.117 -0.356 0.000 1.088 287 I CA 1.628 62.719 61.300 -0.348 0.000 1.357 287 I CB -2.746 35.161 38.000 -0.155 0.000 1.051 287 I HN 0.126 nan 8.210 nan 0.000 0.409 288 P HA -0.098 nan 4.420 nan 0.000 0.215 288 P C 1.865 179.096 177.300 -0.114 0.000 1.153 288 P CA 1.688 64.637 63.100 -0.253 0.000 0.853 288 P CB -0.219 31.114 31.700 -0.612 0.000 0.788 289 T N -0.340 114.125 114.554 -0.147 0.000 2.708 289 T HA -0.153 4.242 4.350 0.075 0.000 0.266 289 T C 1.911 176.545 174.700 -0.110 0.000 1.037 289 T CA 1.839 63.907 62.100 -0.054 0.000 1.146 289 T CB -0.979 67.871 68.868 -0.031 0.000 0.865 289 T HN 0.048 nan 8.240 nan 0.000 0.435 290 A N 1.265 123.888 122.820 -0.329 0.000 1.883 290 A HA -0.205 4.160 4.320 0.075 0.000 0.217 290 A C 2.281 179.577 177.584 -0.481 0.000 1.186 290 A CA 1.809 53.539 52.037 -0.510 0.000 0.624 290 A CB -0.739 17.681 19.000 -0.968 0.000 0.822 290 A HN 0.567 nan 8.150 nan 0.000 0.444 291 Q N -0.466 118.963 119.800 -0.619 0.000 2.050 291 Q HA -0.227 4.158 4.340 0.075 0.000 0.202 291 Q C 2.171 178.231 176.000 0.101 0.000 0.980 291 Q CA 1.784 57.432 55.803 -0.257 0.000 0.840 291 Q CB -0.272 28.432 28.738 -0.056 0.000 0.898 291 Q HN 0.961 nan 8.270 nan 0.000 0.424 292 E N -0.062 120.214 120.200 0.127 0.000 2.106 292 E HA -0.141 4.254 4.350 0.075 0.000 0.192 292 E C 1.704 178.373 176.600 0.114 0.000 0.984 292 E CA 1.545 58.025 56.400 0.133 0.000 0.806 292 E CB -0.295 29.527 29.700 0.203 0.000 0.750 292 E HN 0.112 nan 8.360 nan 0.000 0.458 293 T N 1.143 115.780 114.554 0.139 0.000 2.759 293 T HA -0.212 4.183 4.350 0.075 0.000 0.269 293 T C 1.213 176.038 174.700 0.208 0.000 1.042 293 T CA 1.376 63.551 62.100 0.124 0.000 1.140 293 T CB -0.608 68.330 68.868 0.117 0.000 0.864 293 T HN 0.453 nan 8.240 nan 0.000 0.455 294 W N 1.683 123.082 121.300 0.165 0.000 2.338 294 W HA -0.197 4.508 4.660 0.076 0.000 0.304 294 W C 1.329 177.822 176.519 -0.043 0.000 1.212 294 W CA 0.540 57.888 57.345 0.004 0.000 1.264 294 W CB -0.260 29.297 29.460 0.163 0.000 1.142 294 W HN 0.136 nan 8.180 nan 0.000 0.512 295 L N 1.323 122.460 121.223 -0.144 0.000 2.083 295 L HA -0.089 4.296 4.340 0.075 0.000 0.209 295 L C 2.908 179.617 176.870 -0.269 0.000 1.083 295 L CA 2.206 56.863 54.840 -0.305 0.000 0.752 295 L CB -2.254 39.727 42.059 -0.129 0.000 0.899 295 L HN 0.123 nan 8.230 nan 0.000 0.433 296 G N -1.098 107.623 108.800 -0.131 0.000 2.422 296 G HA2 -0.156 3.849 3.960 0.075 0.000 0.218 296 G HA3 -0.156 3.849 3.960 0.075 0.000 0.218 296 G C 1.748 176.630 174.900 -0.031 0.000 1.146 296 G CA 0.929 46.007 45.100 -0.038 0.000 0.769 296 G HN 0.274 nan 8.290 nan 0.000 0.547 297 V N 0.512 120.342 119.914 -0.141 0.000 2.453 297 V HA -0.058 4.107 4.120 0.075 0.000 0.247 297 V C 2.627 178.553 176.094 -0.280 0.000 1.048 297 V CA 1.417 63.641 62.300 -0.128 0.000 1.049 297 V CB -0.171 31.571 31.823 -0.135 0.000 0.672 297 V HN 0.357 nan 8.190 nan 0.000 0.457 298 L N 0.008 120.855 121.223 -0.627 0.000 2.083 298 L HA -0.141 4.244 4.340 0.075 0.000 0.209 298 L C 2.375 179.046 176.870 -0.331 0.000 1.083 298 L CA 2.355 56.792 54.840 -0.671 0.000 0.752 298 L CB -0.977 40.406 42.059 -1.127 0.000 0.899 298 L HN 0.319 nan 8.230 nan 0.000 0.433 299 T N -0.093 114.294 114.554 -0.278 0.000 2.746 299 T HA -0.136 4.259 4.350 0.075 0.000 0.267 299 T C 1.960 176.572 174.700 -0.146 0.000 1.039 299 T CA 2.008 63.998 62.100 -0.185 0.000 1.142 299 T CB -0.279 68.483 68.868 -0.178 0.000 0.866 299 T HN 0.340 nan 8.240 nan 0.000 0.444 300 I N 0.607 121.088 120.570 -0.148 0.000 2.315 300 I HA -0.134 4.081 4.170 0.075 0.000 0.248 300 I C 2.443 178.519 176.117 -0.068 0.000 1.117 300 I CA 1.166 62.390 61.300 -0.126 0.000 1.404 300 I CB -0.326 37.614 38.000 -0.100 0.000 1.071 300 I HN 0.268 nan 8.210 nan 0.000 0.419 301 M N -0.061 119.504 119.600 -0.059 0.000 2.159 301 M HA -0.210 4.315 4.480 0.075 0.000 0.263 301 M C 2.068 178.330 176.300 -0.064 0.000 1.063 301 M CA 1.759 57.039 55.300 -0.033 0.000 1.110 301 M CB -0.421 32.165 32.600 -0.023 0.000 1.374 301 M HN 0.172 nan 8.290 nan 0.000 0.411 302 E N -0.697 119.456 120.200 -0.078 0.000 2.106 302 E HA -0.240 4.155 4.350 0.075 0.000 0.192 302 E C 1.812 178.363 176.600 -0.082 0.000 0.984 302 E CA 1.208 57.563 56.400 -0.076 0.000 0.806 302 E CB -0.174 29.483 29.700 -0.073 0.000 0.750 302 E HN 0.544 nan 8.360 nan 0.000 0.458 303 H N -0.371 118.590 119.070 -0.183 0.000 2.491 303 H HA -0.017 4.584 4.556 0.074 0.000 0.290 303 H C 1.812 176.952 175.328 -0.313 0.000 1.050 303 H CA 1.659 57.575 56.048 -0.220 0.000 1.309 303 H CB 0.228 29.839 29.762 -0.250 0.000 1.392 303 H HN -0.011 nan 8.280 nan 0.000 0.554 304 T N -0.893 113.515 114.554 -0.243 0.000 2.812 304 T HA -0.115 4.279 4.350 0.075 0.000 0.264 304 T C 2.102 176.735 174.700 -0.112 0.000 1.042 304 T CA 1.068 63.009 62.100 -0.266 0.000 1.140 304 T CB -0.449 68.353 68.868 -0.110 0.000 0.870 304 T HN 0.201 nan 8.240 nan 0.000 0.445 305 V N 2.497 122.354 119.914 -0.095 0.000 2.490 305 V HA -0.108 4.056 4.120 0.075 0.000 0.250 305 V C 1.813 177.859 176.094 -0.079 0.000 1.061 305 V CA 1.519 63.781 62.300 -0.064 0.000 1.064 305 V CB -0.427 31.357 31.823 -0.066 0.000 0.670 305 V HN 0.452 nan 8.190 nan 0.000 0.461 306 N N 0.486 119.104 118.700 -0.138 0.000 2.398 306 N HA 0.071 4.855 4.740 0.075 0.000 0.188 306 N C 0.332 175.742 175.510 -0.166 0.000 1.122 306 N CA 0.264 53.223 53.050 -0.152 0.000 0.866 306 N CB 0.036 38.416 38.487 -0.178 0.000 0.970 306 N HN 0.608 nan 8.380 nan 0.000 0.462 307 N N 0.000 118.610 118.700 -0.150 0.000 1.763 307 N HA 0.000 4.785 4.740 0.075 0.000 0.220 307 N CA 0.000 53.016 53.050 -0.056 0.000 0.885 307 N CB 0.000 38.407 38.487 -0.132 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667