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 3d2c_1_E DATA FIRST_RESID 3 DATA SEQUENCE HNPVVMVHGI GGSSSNFEGI KSYLVSQGWS RDKLYAVDFW DKTGTNYNNG DATA SEQUENCE PVLSRFVQKV LDETGAKKVD IVAHSMGGAN TLYYIKYLDG GNKVANVVTL DATA SEQUENCE GGANRLTTDK APPGTDPNQK ILYTSIYSSD DMIVMNYLSR LDGARNVQIH DATA SEQUENCE GVGHMGLLYS SQVYSLIKEG LNGGGQNTN 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.310 175.328 -0.030 0.000 0.993 3 H CA 0.000 55.940 56.048 -0.180 0.000 1.023 3 H CB 0.000 29.461 29.762 -0.501 0.000 1.292 4 N N 2.390 121.207 118.700 0.194 0.000 2.467 4 N HA 0.171 4.911 4.740 -0.001 0.000 0.262 4 N C -2.429 173.196 175.510 0.192 0.000 1.234 4 N CA -1.478 51.657 53.050 0.142 0.000 0.952 4 N CB 0.507 39.062 38.487 0.113 0.000 1.158 4 N HN 0.294 nan 8.380 nan 0.000 0.463 5 P HA 0.085 nan 4.420 nan 0.000 0.271 5 P C -0.603 176.818 177.300 0.202 0.000 1.218 5 P CA -0.088 63.144 63.100 0.220 0.000 0.780 5 P CB 0.672 32.477 31.700 0.173 0.000 0.901 6 V N 3.759 123.819 119.914 0.243 0.000 2.398 6 V HA 0.253 4.372 4.120 -0.001 0.000 0.286 6 V C 0.107 176.291 176.094 0.150 0.000 1.026 6 V CA -0.548 61.833 62.300 0.135 0.000 0.868 6 V CB 1.847 33.687 31.823 0.029 0.000 0.982 6 V HN 0.208 nan 8.190 nan 0.000 0.443 7 V N 6.450 126.404 119.914 0.067 0.000 2.370 7 V HA 0.478 4.597 4.120 -0.001 0.000 0.283 7 V C 0.042 176.057 176.094 -0.132 0.000 1.023 7 V CA -0.382 61.961 62.300 0.071 0.000 0.857 7 V CB 1.532 33.413 31.823 0.097 0.000 0.985 7 V HN 0.817 nan 8.190 nan 0.000 0.443 8 M N 5.140 124.560 119.600 -0.300 0.000 2.268 8 M HA 0.555 5.034 4.480 -0.001 0.000 0.344 8 M C -1.028 174.872 176.300 -0.666 0.000 1.106 8 M CA -0.675 54.159 55.300 -0.776 0.000 1.010 8 M CB 1.940 33.730 32.600 -1.349 0.000 1.649 8 M HN 0.332 nan 8.290 nan 0.000 0.443 9 V N 2.863 122.509 119.914 -0.447 0.000 2.350 9 V HA 0.250 4.370 4.120 -0.001 0.000 0.285 9 V C -0.228 176.050 176.094 0.306 0.000 1.014 9 V CA -0.880 61.354 62.300 -0.110 0.000 0.831 9 V CB 0.419 32.248 31.823 0.011 0.000 1.000 9 V HN 0.907 nan 8.190 nan 0.000 0.433 10 H N 2.739 122.055 119.070 0.410 0.000 2.597 10 H HA 0.740 5.295 4.556 -0.001 0.000 0.370 10 H C 0.579 176.096 175.328 0.316 0.000 1.281 10 H CA 0.242 56.536 56.048 0.410 0.000 1.422 10 H CB 0.769 30.672 29.762 0.235 0.000 1.524 10 H HN 0.624 nan 8.280 nan 0.000 0.607 11 G N 0.149 109.239 108.800 0.483 0.000 2.543 11 G HA2 0.363 4.323 3.960 -0.001 0.000 0.267 11 G HA3 0.363 4.323 3.960 -0.001 0.000 0.267 11 G C -0.245 174.864 174.900 0.349 0.000 1.406 11 G CA -1.132 44.142 45.100 0.289 0.000 1.048 11 G HN 0.720 nan 8.290 nan 0.000 0.548 12 I N 1.079 121.750 120.570 0.169 0.000 2.618 12 I HA 0.241 4.411 4.170 -0.001 0.000 0.284 12 I C 1.584 177.772 176.117 0.119 0.000 1.146 12 I CA 1.534 62.907 61.300 0.122 0.000 1.425 12 I CB 0.732 38.761 38.000 0.048 0.000 1.383 12 I HN 0.873 nan 8.210 nan 0.000 0.562 13 G N 4.182 113.039 108.800 0.096 0.000 2.189 13 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.267 13 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.267 13 G C 0.514 175.408 174.900 -0.011 0.000 0.975 13 G CA 0.144 45.270 45.100 0.043 0.000 0.644 13 G HN 0.985 nan 8.290 nan 0.000 0.537 14 G N -0.809 107.974 108.800 -0.029 0.000 2.532 14 G HA2 0.872 4.832 3.960 -0.001 0.000 0.291 14 G HA3 0.872 4.832 3.960 -0.001 0.000 0.291 14 G C 0.151 174.639 174.900 -0.688 0.000 1.349 14 G CA 0.744 45.732 45.100 -0.186 0.000 1.038 14 G HN 1.781 nan 8.290 nan 0.000 0.518 15 S N -2.912 112.441 115.700 -0.578 0.000 2.656 15 S HA 0.437 4.907 4.470 -0.001 0.000 0.273 15 S C 1.209 175.730 174.600 -0.131 0.000 1.168 15 S CA 0.551 58.426 58.200 -0.541 0.000 0.817 15 S CB 1.078 64.138 63.200 -0.233 0.000 1.146 15 S HN 1.304 nan 8.310 nan 0.000 0.475 16 S N 1.224 116.943 115.700 0.032 0.000 2.419 16 S HA -0.152 4.318 4.470 -0.001 0.000 0.235 16 S C 1.923 176.613 174.600 0.149 0.000 1.019 16 S CA 1.605 59.907 58.200 0.170 0.000 0.982 16 S CB -1.374 61.877 63.200 0.086 0.000 0.789 16 S HN 1.466 nan 8.310 nan 0.000 0.490 17 S N 2.669 118.396 115.700 0.045 0.000 2.469 17 S HA -0.066 4.403 4.470 -0.001 0.000 0.238 17 S C 1.481 176.087 174.600 0.009 0.000 0.998 17 S CA 0.851 59.073 58.200 0.038 0.000 0.957 17 S CB -0.712 62.498 63.200 0.017 0.000 0.764 17 S HN 0.506 nan 8.310 nan 0.000 0.514 18 N N 1.317 119.955 118.700 -0.104 0.000 2.364 18 N HA 0.036 4.775 4.740 -0.001 0.000 0.183 18 N C 0.302 175.490 175.510 -0.538 0.000 1.022 18 N CA 0.854 53.716 53.050 -0.314 0.000 0.883 18 N CB -0.527 37.639 38.487 -0.536 0.000 0.965 18 N HN 0.559 nan 8.380 nan 0.000 0.438 19 F N 0.859 120.749 119.950 -0.100 0.000 2.645 19 F HA 0.238 4.765 4.527 -0.001 0.000 0.300 19 F C 1.713 177.441 175.800 -0.119 0.000 1.115 19 F CA -0.227 57.681 58.000 -0.154 0.000 1.355 19 F CB 0.288 39.221 39.000 -0.110 0.000 1.026 19 F HN -0.157 nan 8.300 nan 0.000 0.536 20 E N 0.451 120.694 120.200 0.071 0.000 2.110 20 E HA -0.132 4.218 4.350 -0.001 0.000 0.193 20 E C 2.494 179.138 176.600 0.074 0.000 0.988 20 E CA 1.174 57.629 56.400 0.092 0.000 0.804 20 E CB -0.550 29.227 29.700 0.130 0.000 0.745 20 E HN 0.465 nan 8.360 nan 0.000 0.458 21 G N 0.964 109.823 108.800 0.098 0.000 2.402 21 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.216 21 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.216 21 G C 1.762 176.504 174.900 -0.263 0.000 1.162 21 G CA 0.419 45.581 45.100 0.103 0.000 0.777 21 G HN 0.194 nan 8.290 nan 0.000 0.539 22 I N 0.256 120.660 120.570 -0.277 0.000 2.315 22 I HA -0.118 4.052 4.170 -0.001 0.000 0.248 22 I C 2.786 178.758 176.117 -0.242 0.000 1.117 22 I CA 1.000 62.086 61.300 -0.357 0.000 1.404 22 I CB -0.097 37.853 38.000 -0.083 0.000 1.071 22 I HN 0.107 nan 8.210 nan 0.000 0.419 23 K N 0.458 120.785 120.400 -0.123 0.000 2.026 23 K HA -0.117 4.203 4.320 -0.001 0.000 0.208 23 K C 2.340 178.873 176.600 -0.110 0.000 1.048 23 K CA 1.683 57.906 56.287 -0.108 0.000 0.929 23 K CB -0.218 32.255 32.500 -0.046 0.000 0.713 23 K HN 0.165 nan 8.250 nan 0.000 0.439 24 S N 0.695 116.347 115.700 -0.080 0.000 2.365 24 S HA -0.218 4.252 4.470 -0.001 0.000 0.225 24 S C 1.796 176.343 174.600 -0.088 0.000 1.039 24 S CA 1.530 59.699 58.200 -0.052 0.000 1.033 24 S CB -0.487 62.713 63.200 0.001 0.000 0.887 24 S HN 0.341 nan 8.310 nan 0.000 0.447 25 Y N 2.212 122.326 120.300 -0.311 0.000 2.128 25 Y HA -0.109 4.441 4.550 -0.000 0.000 0.284 25 Y C 1.944 177.701 175.900 -0.238 0.000 1.154 25 Y CA 1.341 59.234 58.100 -0.346 0.000 1.149 25 Y CB -0.535 37.445 38.460 -0.801 0.000 0.976 25 Y HN 0.141 nan 8.280 nan 0.000 0.505 26 L N -1.123 119.874 121.223 -0.377 0.000 2.083 26 L HA -0.215 4.125 4.340 -0.001 0.000 0.209 26 L C 2.334 179.142 176.870 -0.103 0.000 1.083 26 L CA 1.051 55.622 54.840 -0.448 0.000 0.752 26 L CB -0.700 40.980 42.059 -0.632 0.000 0.899 26 L HN 0.154 nan 8.230 nan 0.000 0.433 27 V N -0.178 119.690 119.914 -0.077 0.000 2.358 27 V HA -0.255 3.864 4.120 -0.001 0.000 0.246 27 V C 2.649 178.736 176.094 -0.012 0.000 1.047 27 V CA 1.968 64.278 62.300 0.015 0.000 1.035 27 V CB -0.503 31.315 31.823 -0.008 0.000 0.658 27 V HN 0.638 nan 8.190 nan 0.000 0.452 28 S N -0.424 115.218 115.700 -0.097 0.000 2.474 28 S HA -0.177 4.292 4.470 -0.001 0.000 0.235 28 S C 1.595 176.134 174.600 -0.101 0.000 0.997 28 S CA 0.865 59.008 58.200 -0.095 0.000 0.949 28 S CB -0.256 62.879 63.200 -0.109 0.000 0.766 28 S HN 0.600 nan 8.310 nan 0.000 0.517 29 Q N 0.471 120.198 119.800 -0.121 0.000 2.246 29 Q HA 0.342 4.682 4.340 -0.001 0.000 0.202 29 Q C 1.272 177.369 176.000 0.163 0.000 0.883 29 Q CA 0.596 56.396 55.803 -0.004 0.000 0.952 29 Q CB 0.402 29.095 28.738 -0.075 0.000 1.078 29 Q HN 0.783 nan 8.270 nan 0.000 0.493 30 G N -0.624 108.251 108.800 0.126 0.000 2.184 30 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.206 30 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.206 30 G C -0.235 174.702 174.900 0.061 0.000 0.995 30 G CA -0.589 44.547 45.100 0.061 0.000 0.651 30 G HN 0.215 nan 8.290 nan 0.000 0.511 31 W N 1.229 122.512 121.300 -0.029 0.000 2.202 31 W HA 0.617 5.276 4.660 -0.001 0.000 0.332 31 W C 0.749 177.259 176.519 -0.015 0.000 1.263 31 W CA 0.350 57.684 57.345 -0.020 0.000 1.223 31 W CB 1.518 30.884 29.460 -0.156 0.000 1.128 31 W HN 0.185 nan 8.180 nan 0.000 0.573 32 S N 2.976 118.775 115.700 0.165 0.000 2.439 32 S HA 0.107 4.577 4.470 -0.001 0.000 0.282 32 S C 1.287 175.925 174.600 0.064 0.000 1.170 32 S CA -0.395 57.853 58.200 0.080 0.000 1.054 32 S CB 0.611 63.838 63.200 0.045 0.000 0.956 32 S HN 0.534 nan 8.310 nan 0.000 0.490 33 R N 2.918 123.432 120.500 0.023 0.000 2.119 33 R HA -0.143 4.197 4.340 -0.001 0.000 0.246 33 R C 1.207 177.456 176.300 -0.085 0.000 1.146 33 R CA 2.336 58.423 56.100 -0.022 0.000 0.962 33 R CB -0.270 30.015 30.300 -0.025 0.000 0.863 33 R HN 0.854 nan 8.270 nan 0.000 0.442 34 D N -0.572 119.779 120.400 -0.082 0.000 2.352 34 D HA -0.084 4.555 4.640 -0.001 0.000 0.232 34 D C 0.352 176.530 176.300 -0.204 0.000 1.055 34 D CA 0.434 54.343 54.000 -0.150 0.000 0.891 34 D CB 0.220 40.973 40.800 -0.078 0.000 0.897 34 D HN 0.095 nan 8.370 nan 0.000 0.529 35 K N 0.367 120.700 120.400 -0.110 0.000 2.414 35 K HA 0.294 4.614 4.320 -0.001 0.000 0.204 35 K C 0.127 176.758 176.600 0.051 0.000 1.026 35 K CA -0.202 56.108 56.287 0.038 0.000 1.108 35 K CB 1.342 33.924 32.500 0.137 0.000 0.855 35 K HN 0.231 nan 8.250 nan 0.000 0.517 36 L N 1.318 122.423 121.223 -0.197 0.000 2.325 36 L HA 0.444 4.784 4.340 -0.001 0.000 0.281 36 L C -0.901 175.809 176.870 -0.267 0.000 1.004 36 L CA -1.036 53.749 54.840 -0.092 0.000 0.823 36 L CB 0.838 42.849 42.059 -0.080 0.000 1.236 36 L HN -0.070 nan 8.230 nan 0.000 0.415 37 Y N 1.473 121.788 120.300 0.025 0.000 2.562 37 Y HA 0.798 5.348 4.550 -0.001 0.000 0.343 37 Y C 0.080 176.008 175.900 0.048 0.000 1.025 37 Y CA -1.121 57.043 58.100 0.107 0.000 1.082 37 Y CB 2.214 40.797 38.460 0.206 0.000 1.264 37 Y HN 0.527 nan 8.280 nan 0.000 0.478 38 A N 1.314 124.269 122.820 0.225 0.000 2.414 38 A HA 0.597 4.916 4.320 -0.001 0.000 0.286 38 A C -1.327 176.077 177.584 -0.301 0.000 1.073 38 A CA -0.663 51.331 52.037 -0.072 0.000 0.727 38 A CB 0.924 19.929 19.000 0.009 0.000 1.215 38 A HN 0.627 nan 8.150 nan 0.000 0.430 39 V N 1.725 121.146 119.914 -0.821 0.000 3.264 39 V HA 0.415 4.534 4.120 -0.001 0.000 0.304 39 V C -0.623 175.075 176.094 -0.660 0.000 1.086 39 V CA -0.094 61.417 62.300 -1.315 0.000 1.090 39 V CB 1.416 32.246 31.823 -1.655 0.000 1.112 39 V HN 0.838 nan 8.190 nan 0.000 0.472 40 D N 3.075 123.148 120.400 -0.545 0.000 2.575 40 D HA 0.289 4.929 4.640 -0.001 0.000 0.250 40 D C -1.261 174.963 176.300 -0.127 0.000 1.279 40 D CA -0.058 53.846 54.000 -0.161 0.000 0.925 40 D CB 1.320 42.108 40.800 -0.019 0.000 1.261 40 D HN 0.316 nan 8.370 nan 0.000 0.567 41 F N 2.648 122.705 119.950 0.179 0.000 2.427 41 F HA 0.153 4.680 4.527 -0.000 0.000 0.352 41 F C 1.815 177.610 175.800 -0.009 0.000 1.100 41 F CA -0.982 56.975 58.000 -0.072 0.000 1.191 41 F CB 0.545 39.397 39.000 -0.247 0.000 1.128 41 F HN 0.478 nan 8.300 nan 0.000 0.533 42 W N 0.828 122.280 121.300 0.254 0.000 2.436 42 W HA -0.027 4.633 4.660 -0.000 0.000 0.284 42 W C 0.128 176.729 176.519 0.135 0.000 1.225 42 W CA 0.147 57.584 57.345 0.153 0.000 1.271 42 W CB -0.504 29.019 29.460 0.105 0.000 1.114 42 W HN 0.334 nan 8.180 nan 0.000 0.559 43 D N 2.591 122.567 120.400 -0.707 0.000 2.358 43 D HA -0.005 4.635 4.640 -0.001 0.000 0.258 43 D C 1.139 177.333 176.300 -0.176 0.000 1.223 43 D CA 0.280 53.911 54.000 -0.615 0.000 0.886 43 D CB 1.303 41.418 40.800 -1.141 0.000 1.120 43 D HN -0.176 nan 8.370 nan 0.000 0.482 44 K N 1.793 122.188 120.400 -0.009 0.000 2.228 44 K HA -0.059 4.261 4.320 -0.001 0.000 0.202 44 K C 1.851 178.445 176.600 -0.010 0.000 1.051 44 K CA 0.728 57.032 56.287 0.029 0.000 0.960 44 K CB -0.408 32.129 32.500 0.061 0.000 0.743 44 K HN 0.558 nan 8.250 nan 0.000 0.458 45 T N -2.078 112.446 114.554 -0.050 0.000 3.035 45 T HA 0.031 4.380 4.350 -0.001 0.000 0.268 45 T C 1.409 176.044 174.700 -0.108 0.000 1.109 45 T CA 0.874 62.938 62.100 -0.060 0.000 1.119 45 T CB -0.297 68.539 68.868 -0.052 0.000 0.900 45 T HN 0.312 nan 8.240 nan 0.000 0.503 46 G N 2.319 111.011 108.800 -0.180 0.000 2.225 46 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.267 46 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.267 46 G C 0.200 174.922 174.900 -0.297 0.000 1.024 46 G CA 0.489 45.435 45.100 -0.256 0.000 0.784 46 G HN 1.234 nan 8.290 nan 0.000 0.507 47 T N -1.973 112.411 114.554 -0.283 0.000 2.930 47 T HA 0.335 4.685 4.350 -0.001 0.000 0.306 47 T C 1.545 176.027 174.700 -0.363 0.000 1.045 47 T CA 0.185 62.136 62.100 -0.249 0.000 1.134 47 T CB 1.113 69.889 68.868 -0.153 0.000 0.961 47 T HN 0.106 nan 8.240 nan 0.000 0.545 48 N N 1.122 119.580 118.700 -0.405 0.000 2.104 48 N HA -0.143 4.596 4.740 -0.001 0.000 0.190 48 N C 1.335 176.382 175.510 -0.772 0.000 1.024 48 N CA 1.226 53.863 53.050 -0.688 0.000 0.853 48 N CB -0.802 37.085 38.487 -1.000 0.000 1.008 48 N HN 0.790 nan 8.380 nan 0.000 0.424 49 Y N 2.036 121.964 120.300 -0.620 0.000 2.139 49 Y HA -0.207 4.343 4.550 -0.000 0.000 0.282 49 Y C 1.914 177.719 175.900 -0.158 0.000 1.179 49 Y CA 1.652 59.561 58.100 -0.319 0.000 1.161 49 Y CB -0.198 38.162 38.460 -0.166 0.000 0.970 49 Y HN 0.117 nan 8.280 nan 0.000 0.511 50 N N -0.576 117.976 118.700 -0.247 0.000 2.368 50 N HA -0.065 4.675 4.740 -0.001 0.000 0.178 50 N C 1.378 176.688 175.510 -0.333 0.000 1.021 50 N CA 1.153 54.057 53.050 -0.243 0.000 0.875 50 N CB -0.541 37.786 38.487 -0.266 0.000 1.020 50 N HN 0.519 nan 8.380 nan 0.000 0.433 51 N N 0.544 118.915 118.700 -0.547 0.000 2.309 51 N HA -0.061 4.678 4.740 -0.001 0.000 0.182 51 N C 1.803 177.109 175.510 -0.341 0.000 1.018 51 N CA 0.650 53.236 53.050 -0.775 0.000 0.876 51 N CB 0.018 37.615 38.487 -1.483 0.000 0.972 51 N HN 0.190 nan 8.380 nan 0.000 0.434 52 G N 2.394 111.089 108.800 -0.177 0.000 2.480 52 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.216 52 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.216 52 G C -0.812 174.174 174.900 0.143 0.000 1.200 52 G CA 0.703 45.901 45.100 0.164 0.000 0.782 52 G HN 0.263 nan 8.290 nan 0.000 0.554 53 P HA -0.046 nan 4.420 nan 0.000 0.215 53 P C 2.154 179.517 177.300 0.106 0.000 1.153 53 P CA 0.902 64.057 63.100 0.093 0.000 0.853 53 P CB -0.090 31.632 31.700 0.037 0.000 0.788 54 V N -0.499 119.493 119.914 0.129 0.000 2.343 54 V HA -0.215 3.905 4.120 -0.001 0.000 0.247 54 V C 2.357 178.560 176.094 0.182 0.000 1.051 54 V CA 1.589 64.016 62.300 0.212 0.000 1.036 54 V CB -1.236 30.777 31.823 0.316 0.000 0.654 54 V HN 0.070 nan 8.190 nan 0.000 0.451 55 L N 0.148 121.471 121.223 0.166 0.000 2.046 55 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 55 L C 2.623 179.340 176.870 -0.256 0.000 1.077 55 L CA 2.369 57.203 54.840 -0.010 0.000 0.747 55 L CB -0.933 41.099 42.059 -0.046 0.000 0.896 55 L HN 0.336 nan 8.230 nan 0.000 0.432 56 S N -0.684 114.853 115.700 -0.272 0.000 2.359 56 S HA -0.263 4.207 4.470 -0.001 0.000 0.224 56 S C 2.310 176.899 174.600 -0.019 0.000 1.035 56 S CA 1.594 59.682 58.200 -0.187 0.000 1.018 56 S CB -0.321 62.973 63.200 0.157 0.000 0.876 56 S HN 0.535 nan 8.310 nan 0.000 0.448 57 R N -1.171 119.357 120.500 0.046 0.000 2.092 57 R HA -0.041 4.299 4.340 -0.001 0.000 0.231 57 R C 2.109 178.439 176.300 0.050 0.000 1.119 57 R CA 1.561 57.698 56.100 0.063 0.000 0.970 57 R CB -0.419 29.940 30.300 0.098 0.000 0.864 57 R HN 0.540 nan 8.270 nan 0.000 0.440 58 F N 0.366 120.265 119.950 -0.084 0.000 2.113 58 F HA -0.188 4.339 4.527 -0.001 0.000 0.297 58 F C 2.010 177.714 175.800 -0.160 0.000 1.103 58 F CA 1.258 59.189 58.000 -0.114 0.000 1.248 58 F CB -0.304 38.614 39.000 -0.136 0.000 0.999 58 F HN -0.250 nan 8.300 nan 0.000 0.475 59 V N 0.136 120.022 119.914 -0.046 0.000 2.287 59 V HA -0.338 3.781 4.120 -0.001 0.000 0.248 59 V C 2.356 178.366 176.094 -0.140 0.000 1.053 59 V CA 2.175 64.407 62.300 -0.113 0.000 1.027 59 V CB -0.827 30.965 31.823 -0.052 0.000 0.646 59 V HN 0.335 nan 8.190 nan 0.000 0.447 60 Q N 0.666 120.422 119.800 -0.074 0.000 2.096 60 Q HA -0.242 4.097 4.340 -0.001 0.000 0.204 60 Q C 2.238 178.160 176.000 -0.131 0.000 0.982 60 Q CA 2.203 57.970 55.803 -0.060 0.000 0.850 60 Q CB -0.498 28.234 28.738 -0.011 0.000 0.901 60 Q HN 0.634 nan 8.270 nan 0.000 0.422 61 K N -0.908 119.376 120.400 -0.194 0.000 2.063 61 K HA -0.123 4.196 4.320 -0.001 0.000 0.208 61 K C 1.823 178.222 176.600 -0.336 0.000 1.048 61 K CA 1.503 57.643 56.287 -0.244 0.000 0.928 61 K CB -0.075 32.245 32.500 -0.299 0.000 0.713 61 K HN 0.163 nan 8.250 nan 0.000 0.442 62 V N 1.868 121.482 119.914 -0.501 0.000 2.343 62 V HA -0.247 3.872 4.120 -0.001 0.000 0.247 62 V C 2.349 178.243 176.094 -0.333 0.000 1.051 62 V CA 1.573 63.495 62.300 -0.629 0.000 1.036 62 V CB -0.344 30.975 31.823 -0.840 0.000 0.654 62 V HN 0.328 nan 8.190 nan 0.000 0.451 63 L N -0.227 120.866 121.223 -0.217 0.000 2.046 63 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 63 L C 2.390 179.206 176.870 -0.090 0.000 1.077 63 L CA 1.599 56.370 54.840 -0.115 0.000 0.747 63 L CB -0.813 41.206 42.059 -0.068 0.000 0.896 63 L HN 0.354 nan 8.230 nan 0.000 0.432 64 D N -0.273 120.068 120.400 -0.097 0.000 2.117 64 D HA -0.204 4.436 4.640 -0.001 0.000 0.198 64 D C 2.023 178.286 176.300 -0.062 0.000 0.982 64 D CA 1.092 55.052 54.000 -0.068 0.000 0.828 64 D CB -0.032 40.730 40.800 -0.064 0.000 0.967 64 D HN 0.387 nan 8.370 nan 0.000 0.464 65 E N 0.177 120.325 120.200 -0.086 0.000 2.028 65 E HA -0.153 4.196 4.350 -0.001 0.000 0.191 65 E C 1.967 178.557 176.600 -0.017 0.000 0.988 65 E CA 1.861 58.232 56.400 -0.049 0.000 0.799 65 E CB 0.128 29.796 29.700 -0.053 0.000 0.755 65 E HN 0.344 nan 8.360 nan 0.000 0.447 66 T N -3.316 111.223 114.554 -0.025 0.000 2.942 66 T HA 0.117 4.467 4.350 -0.001 0.000 0.265 66 T C 1.608 176.306 174.700 -0.003 0.000 1.062 66 T CA 1.097 63.203 62.100 0.010 0.000 1.139 66 T CB 0.085 68.968 68.868 0.024 0.000 0.883 66 T HN 0.390 nan 8.240 nan 0.000 0.468 67 G N 1.424 110.211 108.800 -0.020 0.000 2.176 67 G HA2 -0.028 3.932 3.960 -0.001 0.000 0.253 67 G HA3 -0.028 3.932 3.960 -0.001 0.000 0.253 67 G C 0.329 175.221 174.900 -0.014 0.000 0.979 67 G CA 0.072 45.163 45.100 -0.016 0.000 0.641 67 G HN 1.175 nan 8.290 nan 0.000 0.530 68 A N -0.340 122.472 122.820 -0.013 0.000 2.346 68 A HA 0.707 5.027 4.320 -0.001 0.000 0.252 68 A C 1.265 178.842 177.584 -0.010 0.000 1.089 68 A CA 1.131 53.165 52.037 -0.006 0.000 0.797 68 A CB 0.355 19.358 19.000 0.005 0.000 1.047 68 A HN 0.380 nan 8.150 nan 0.000 0.494 69 K N -0.167 120.230 120.400 -0.005 0.000 2.242 69 K HA 0.088 4.407 4.320 -0.001 0.000 0.200 69 K C 0.117 176.717 176.600 0.000 0.000 1.050 69 K CA 0.984 57.268 56.287 -0.005 0.000 0.981 69 K CB 0.122 32.619 32.500 -0.005 0.000 0.795 69 K HN 0.605 nan 8.250 nan 0.000 0.477 70 K N 0.438 120.842 120.400 0.006 0.000 2.509 70 K HA 0.365 4.684 4.320 -0.001 0.000 0.266 70 K C -1.125 175.489 176.600 0.024 0.000 0.987 70 K CA -0.840 55.455 56.287 0.014 0.000 0.868 70 K CB 2.791 35.298 32.500 0.011 0.000 1.421 70 K HN -0.135 nan 8.250 nan 0.000 0.444 71 V N -2.189 117.745 119.914 0.033 0.000 3.113 71 V HA 0.629 4.749 4.120 -0.001 0.000 0.316 71 V C -1.070 175.054 176.094 0.050 0.000 1.125 71 V CA -0.733 61.594 62.300 0.044 0.000 1.026 71 V CB 2.016 33.856 31.823 0.028 0.000 1.080 71 V HN 0.607 nan 8.190 nan 0.000 0.444 72 D N 0.820 121.256 120.400 0.060 0.000 2.340 72 D HA 0.713 5.353 4.640 -0.001 0.000 0.240 72 D C -0.812 175.499 176.300 0.019 0.000 1.001 72 D CA -0.071 53.952 54.000 0.038 0.000 0.888 72 D CB 2.321 43.162 40.800 0.069 0.000 1.310 72 D HN 0.666 nan 8.370 nan 0.000 0.474 73 I N 0.948 121.514 120.570 -0.006 0.000 2.498 73 I HA 0.303 4.472 4.170 -0.001 0.000 0.290 73 I C -0.736 175.356 176.117 -0.041 0.000 1.032 73 I CA -0.983 60.306 61.300 -0.018 0.000 1.073 73 I CB 2.272 40.291 38.000 0.031 0.000 1.251 73 I HN -0.094 nan 8.210 nan 0.000 0.426 74 V N 5.316 125.170 119.914 -0.100 0.000 2.384 74 V HA 0.744 4.864 4.120 -0.001 0.000 0.287 74 V C 0.052 176.108 176.094 -0.063 0.000 1.020 74 V CA -0.399 61.853 62.300 -0.080 0.000 0.850 74 V CB 1.392 33.129 31.823 -0.143 0.000 0.987 74 V HN 0.821 nan 8.190 nan 0.000 0.436 75 A N 3.635 126.511 122.820 0.092 0.000 2.386 75 A HA 0.753 5.073 4.320 -0.001 0.000 0.311 75 A C -0.944 176.828 177.584 0.314 0.000 1.068 75 A CA -0.590 51.563 52.037 0.193 0.000 0.743 75 A CB 1.363 20.451 19.000 0.146 0.000 1.258 75 A HN 0.933 nan 8.150 nan 0.000 0.429 76 H N 1.748 120.982 119.070 0.272 0.000 2.489 76 H HA 0.523 5.079 4.556 -0.000 0.000 0.343 76 H C 0.840 176.248 175.328 0.133 0.000 1.086 76 H CA 0.603 56.743 56.048 0.153 0.000 1.198 76 H CB 1.588 31.383 29.762 0.055 0.000 1.490 76 H HN 1.122 nan 8.280 nan 0.000 0.504 77 S N 2.877 118.362 115.700 -0.358 0.000 4.112 77 S HA -0.387 4.083 4.470 -0.001 0.000 0.602 77 S C 1.566 176.149 174.600 -0.028 0.000 1.939 77 S CA 2.019 60.100 58.200 -0.199 0.000 4.230 77 S CB -0.966 62.055 63.200 -0.299 0.000 0.245 77 S HN 0.802 nan 8.310 nan 0.000 0.530 78 M N 2.512 122.105 119.600 -0.012 0.000 2.446 78 M HA 0.161 4.641 4.480 -0.001 0.000 0.263 78 M C 1.762 178.066 176.300 0.007 0.000 1.066 78 M CA 2.315 57.611 55.300 -0.008 0.000 1.087 78 M CB -1.116 31.470 32.600 -0.023 0.000 1.406 78 M HN 0.575 nan 8.290 nan 0.000 0.459 79 G N -1.021 107.818 108.800 0.064 0.000 2.448 79 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.219 79 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.219 79 G C 1.488 176.453 174.900 0.108 0.000 1.127 79 G CA 0.639 45.810 45.100 0.118 0.000 0.766 79 G HN 0.604 nan 8.290 nan 0.000 0.552 80 G N 1.101 109.958 108.800 0.095 0.000 2.418 80 G HA2 0.051 4.011 3.960 -0.001 0.000 0.217 80 G HA3 0.051 4.011 3.960 -0.001 0.000 0.217 80 G C 2.027 176.984 174.900 0.094 0.000 1.158 80 G CA 1.464 46.627 45.100 0.104 0.000 0.771 80 G HN 0.589 nan 8.290 nan 0.000 0.545 81 A N 1.365 124.220 122.820 0.058 0.000 1.898 81 A HA -0.078 4.242 4.320 -0.001 0.000 0.216 81 A C 2.289 179.927 177.584 0.091 0.000 1.181 81 A CA 1.885 53.957 52.037 0.058 0.000 0.620 81 A CB -0.440 18.567 19.000 0.011 0.000 0.819 81 A HN 0.344 nan 8.150 nan 0.000 0.442 82 N N -0.019 118.699 118.700 0.030 0.000 2.120 82 N HA -0.107 4.632 4.740 -0.001 0.000 0.188 82 N C 1.710 177.336 175.510 0.193 0.000 1.024 82 N CA 1.950 55.013 53.050 0.021 0.000 0.852 82 N CB -0.991 37.401 38.487 -0.158 0.000 1.003 82 N HN 0.485 nan 8.380 nan 0.000 0.424 83 T N 1.951 116.619 114.554 0.190 0.000 2.708 83 T HA 0.012 4.362 4.350 -0.001 0.000 0.266 83 T C 2.127 176.995 174.700 0.280 0.000 1.037 83 T CA 0.660 62.914 62.100 0.258 0.000 1.146 83 T CB -0.269 68.722 68.868 0.205 0.000 0.865 83 T HN 0.134 nan 8.240 nan 0.000 0.435 84 L N -0.400 120.954 121.223 0.219 0.000 2.083 84 L HA -0.089 4.250 4.340 -0.001 0.000 0.209 84 L C 2.362 179.323 176.870 0.151 0.000 1.083 84 L CA 1.409 56.345 54.840 0.159 0.000 0.752 84 L CB -0.565 41.553 42.059 0.098 0.000 0.899 84 L HN 0.279 nan 8.230 nan 0.000 0.433 85 Y N -0.249 120.129 120.300 0.131 0.000 2.145 85 Y HA -0.366 4.184 4.550 -0.001 0.000 0.286 85 Y C 2.709 178.738 175.900 0.214 0.000 1.145 85 Y CA 1.782 60.017 58.100 0.226 0.000 1.148 85 Y CB -0.494 38.093 38.460 0.211 0.000 0.981 85 Y HN 0.165 nan 8.280 nan 0.000 0.507 86 Y N 0.413 120.834 120.300 0.201 0.000 2.165 86 Y HA -0.261 4.289 4.550 -0.001 0.000 0.286 86 Y C 1.980 177.884 175.900 0.007 0.000 1.155 86 Y CA 1.921 60.080 58.100 0.099 0.000 1.164 86 Y CB -0.683 37.861 38.460 0.139 0.000 0.978 86 Y HN 0.217 nan 8.280 nan 0.000 0.513 87 I N -0.021 120.420 120.570 -0.215 0.000 2.277 87 I HA -0.200 3.969 4.170 -0.001 0.000 0.243 87 I C 2.549 178.501 176.117 -0.276 0.000 1.094 87 I CA 1.493 62.604 61.300 -0.315 0.000 1.393 87 I CB -0.372 37.584 38.000 -0.074 0.000 1.078 87 I HN 0.095 nan 8.210 nan 0.000 0.417 88 K N 0.510 120.730 120.400 -0.299 0.000 2.076 88 K HA -0.125 4.194 4.320 -0.001 0.000 0.204 88 K C 1.889 178.126 176.600 -0.604 0.000 1.051 88 K CA 1.532 57.521 56.287 -0.495 0.000 0.949 88 K CB 0.038 32.110 32.500 -0.713 0.000 0.726 88 K HN 0.265 nan 8.250 nan 0.000 0.443 89 Y N 0.132 120.256 120.300 -0.293 0.000 2.522 89 Y HA 0.184 4.734 4.550 -0.001 0.000 0.277 89 Y C 1.239 176.965 175.900 -0.290 0.000 1.104 89 Y CA -0.593 57.301 58.100 -0.343 0.000 1.260 89 Y CB 0.466 38.568 38.460 -0.598 0.000 1.151 89 Y HN -0.109 nan 8.280 nan 0.000 0.539 90 L N 0.113 121.240 121.223 -0.159 0.000 3.011 90 L HA 0.126 4.466 4.340 -0.001 0.000 0.185 90 L C 1.006 177.801 176.870 -0.126 0.000 1.457 90 L CA -0.268 54.530 54.840 -0.070 0.000 1.482 90 L CB -0.025 42.090 42.059 0.094 0.000 2.432 90 L HN 0.129 nan 8.230 nan 0.000 0.546 91 D N -0.491 119.861 120.400 -0.081 0.000 2.336 91 D HA -0.007 4.633 4.640 -0.001 0.000 0.228 91 D C 1.261 177.389 176.300 -0.286 0.000 1.120 91 D CA 0.318 54.255 54.000 -0.106 0.000 0.839 91 D CB 0.098 40.916 40.800 0.031 0.000 0.932 91 D HN 0.598 nan 8.370 nan 0.000 0.509 92 G N 0.712 109.038 108.800 -0.789 0.000 2.572 92 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.216 92 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.216 92 G C 1.578 176.232 174.900 -0.410 0.000 1.133 92 G CA 0.319 44.810 45.100 -1.014 0.000 0.791 92 G HN 0.390 nan 8.290 nan 0.000 0.538 93 G N 1.605 110.227 108.800 -0.297 0.000 2.562 93 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.223 93 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.223 93 G C 1.272 176.111 174.900 -0.102 0.000 1.102 93 G CA 1.463 46.465 45.100 -0.163 0.000 0.742 93 G HN 0.675 nan 8.290 nan 0.000 0.587 94 N N -1.619 117.026 118.700 -0.092 0.000 2.241 94 N HA 0.192 4.932 4.740 -0.001 0.000 0.238 94 N C 0.833 176.324 175.510 -0.032 0.000 1.244 94 N CA -0.204 52.816 53.050 -0.050 0.000 0.880 94 N CB 0.472 38.936 38.487 -0.037 0.000 1.179 94 N HN 0.232 nan 8.380 nan 0.000 0.513 95 K N -0.115 120.266 120.400 -0.033 0.000 2.402 95 K HA 0.294 4.614 4.320 -0.001 0.000 0.204 95 K C -0.666 175.955 176.600 0.035 0.000 1.056 95 K CA -0.014 56.284 56.287 0.018 0.000 1.069 95 K CB 1.563 34.108 32.500 0.076 0.000 0.888 95 K HN -0.027 nan 8.250 nan 0.000 0.546 96 V N 0.452 120.366 119.914 0.001 0.000 2.656 96 V HA 0.410 4.530 4.120 -0.001 0.000 0.307 96 V C 0.183 176.254 176.094 -0.039 0.000 1.051 96 V CA -0.571 61.729 62.300 0.001 0.000 0.893 96 V CB 1.631 33.456 31.823 0.003 0.000 0.999 96 V HN 0.144 nan 8.190 nan 0.000 0.426 97 A N 3.575 126.373 122.820 -0.036 0.000 1.983 97 A HA 0.397 4.716 4.320 -0.001 0.000 0.207 97 A C 0.690 178.218 177.584 -0.093 0.000 1.412 97 A CA 0.268 52.277 52.037 -0.046 0.000 0.750 97 A CB 0.172 19.168 19.000 -0.006 0.000 1.047 97 A HN 0.686 nan 8.150 nan 0.000 0.504 98 N N -0.043 118.613 118.700 -0.074 0.000 2.321 98 N HA 0.533 5.273 4.740 -0.001 0.000 0.299 98 N C -1.591 173.833 175.510 -0.144 0.000 1.048 98 N CA -0.067 52.921 53.050 -0.103 0.000 0.836 98 N CB 2.358 40.839 38.487 -0.010 0.000 1.269 98 N HN 0.031 nan 8.380 nan 0.000 0.486 99 V N 1.738 121.506 119.914 -0.244 0.000 2.588 99 V HA 0.488 4.608 4.120 -0.001 0.000 0.304 99 V C -0.321 175.740 176.094 -0.054 0.000 1.042 99 V CA -0.748 61.440 62.300 -0.187 0.000 0.877 99 V CB 2.168 33.770 31.823 -0.370 0.000 0.996 99 V HN 0.325 nan 8.190 nan 0.000 0.425 100 V N 3.607 123.526 119.914 0.009 0.000 2.525 100 V HA 0.600 4.720 4.120 -0.001 0.000 0.299 100 V C 0.081 176.228 176.094 0.088 0.000 1.034 100 V CA -0.449 61.881 62.300 0.050 0.000 0.863 100 V CB 2.193 34.027 31.823 0.018 0.000 0.999 100 V HN 1.019 nan 8.190 nan 0.000 0.423 101 T N 3.320 117.949 114.554 0.126 0.000 2.888 101 T HA 0.829 5.179 4.350 -0.001 0.000 0.284 101 T C -0.744 174.047 174.700 0.151 0.000 1.017 101 T CA -0.720 61.468 62.100 0.147 0.000 1.022 101 T CB 1.562 70.522 68.868 0.153 0.000 1.013 101 T HN 0.377 nan 8.240 nan 0.000 0.465 102 L N 2.406 123.736 121.223 0.179 0.000 2.316 102 L HA 0.612 4.952 4.340 -0.001 0.000 0.280 102 L C 1.208 178.198 176.870 0.201 0.000 1.006 102 L CA -0.973 53.979 54.840 0.185 0.000 0.836 102 L CB 1.183 43.361 42.059 0.199 0.000 1.221 102 L HN 1.162 nan 8.230 nan 0.000 0.418 103 G N 2.309 111.229 108.800 0.200 0.000 2.341 103 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.292 103 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.292 103 G C 0.562 175.561 174.900 0.165 0.000 1.021 103 G CA 0.247 45.481 45.100 0.224 0.000 0.905 103 G HN 0.940 nan 8.290 nan 0.000 0.508 104 G N -0.792 108.082 108.800 0.124 0.000 2.442 104 G HA2 0.623 4.582 3.960 -0.001 0.000 0.249 104 G HA3 0.623 4.582 3.960 -0.001 0.000 0.249 104 G C 0.668 175.588 174.900 0.033 0.000 1.263 104 G CA 0.393 45.537 45.100 0.074 0.000 0.846 104 G HN 1.579 nan 8.290 nan 0.000 0.555 105 A N 2.787 125.616 122.820 0.016 0.000 3.202 105 A HA 0.221 4.541 4.320 -0.001 0.000 0.258 105 A C 1.550 179.126 177.584 -0.013 0.000 1.572 105 A CA -0.598 51.433 52.037 -0.010 0.000 1.241 105 A CB -0.407 18.584 19.000 -0.015 0.000 1.127 105 A HN 0.618 nan 8.150 nan 0.000 0.648 106 N N 1.151 119.837 118.700 -0.023 0.000 2.149 106 N HA -0.151 4.589 4.740 -0.001 0.000 0.188 106 N C 1.362 176.846 175.510 -0.044 0.000 1.019 106 N CA 1.037 54.073 53.050 -0.024 0.000 0.857 106 N CB -0.142 38.321 38.487 -0.040 0.000 0.997 106 N HN 0.603 nan 8.380 nan 0.000 0.426 107 R N 0.740 121.189 120.500 -0.085 0.000 2.339 107 R HA 0.107 4.447 4.340 -0.001 0.000 0.199 107 R C 1.489 177.783 176.300 -0.010 0.000 1.018 107 R CA 0.161 56.213 56.100 -0.081 0.000 1.036 107 R CB -0.145 30.053 30.300 -0.171 0.000 0.899 107 R HN 0.302 nan 8.270 nan 0.000 0.473 108 L N -0.288 120.938 121.223 0.004 0.000 2.552 108 L HA -0.020 4.319 4.340 -0.001 0.000 0.227 108 L C 1.203 178.105 176.870 0.054 0.000 1.146 108 L CA 0.942 55.794 54.840 0.020 0.000 0.858 108 L CB -0.087 41.972 42.059 0.001 0.000 0.969 108 L HN 0.135 nan 8.230 nan 0.000 0.451 109 T N -2.884 111.715 114.554 0.075 0.000 3.125 109 T HA 0.087 4.436 4.350 -0.001 0.000 0.252 109 T C 0.657 175.442 174.700 0.142 0.000 0.981 109 T CA 0.380 62.579 62.100 0.165 0.000 1.069 109 T CB 0.950 69.936 68.868 0.196 0.000 1.091 109 T HN 0.163 nan 8.240 nan 0.000 0.460 110 T N 0.103 114.682 114.554 0.042 0.000 2.786 110 T HA 0.282 4.632 4.350 -0.001 0.000 0.316 110 T C -1.094 173.566 174.700 -0.067 0.000 1.503 110 T CA -0.545 61.551 62.100 -0.007 0.000 1.019 110 T CB 1.657 70.490 68.868 -0.058 0.000 1.415 110 T HN -0.135 nan 8.240 nan 0.000 0.496 111 D N 0.596 120.950 120.400 -0.077 0.000 2.355 111 D HA 0.145 4.785 4.640 -0.001 0.000 0.206 111 D C 0.155 176.376 176.300 -0.131 0.000 1.010 111 D CA 0.529 54.462 54.000 -0.111 0.000 0.875 111 D CB 0.489 41.241 40.800 -0.081 0.000 0.966 111 D HN 0.252 nan 8.370 nan 0.000 0.512 112 K N 0.871 121.190 120.400 -0.136 0.000 2.203 112 K HA 0.597 4.917 4.320 -0.001 0.000 0.251 112 K C -0.427 176.015 176.600 -0.264 0.000 0.944 112 K CA -0.822 55.366 56.287 -0.165 0.000 0.829 112 K CB 2.183 34.608 32.500 -0.126 0.000 1.125 112 K HN -0.207 nan 8.250 nan 0.000 0.430 113 A N 4.010 126.620 122.820 -0.350 0.000 2.438 113 A HA 0.296 4.615 4.320 -0.001 0.000 0.280 113 A C -2.163 175.125 177.584 -0.494 0.000 1.160 113 A CA -1.165 50.442 52.037 -0.716 0.000 0.821 113 A CB -0.617 17.930 19.000 -0.755 0.000 1.101 113 A HN 0.293 nan 8.150 nan 0.000 0.515 114 P HA 0.101 nan 4.420 nan 0.000 0.262 114 P C -2.003 175.325 177.300 0.047 0.000 1.199 114 P CA -0.821 62.194 63.100 -0.141 0.000 0.763 114 P CB 0.461 32.095 31.700 -0.111 0.000 0.790 115 P HA -0.061 nan 4.420 nan 0.000 0.218 115 P C 0.651 177.981 177.300 0.049 0.000 1.149 115 P CA 1.485 64.619 63.100 0.057 0.000 0.817 115 P CB -0.159 31.546 31.700 0.008 0.000 0.785 116 G N -1.518 107.286 108.800 0.006 0.000 2.610 116 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.304 116 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.304 116 G C 0.256 175.134 174.900 -0.037 0.000 1.309 116 G CA 0.016 45.102 45.100 -0.024 0.000 0.906 116 G HN 0.210 nan 8.290 nan 0.000 0.521 117 T N -2.807 111.721 114.554 -0.044 0.000 3.228 117 T HA 0.417 4.767 4.350 -0.001 0.000 0.278 117 T C -0.041 174.642 174.700 -0.027 0.000 1.014 117 T CA 0.861 62.938 62.100 -0.038 0.000 0.904 117 T CB 0.579 69.419 68.868 -0.047 0.000 1.110 117 T HN 0.661 nan 8.240 nan 0.000 0.541 118 D N 2.272 122.659 120.400 -0.022 0.000 2.396 118 D HA 0.308 4.948 4.640 -0.001 0.000 0.225 118 D C -1.640 174.654 176.300 -0.011 0.000 1.121 118 D CA -2.222 51.768 54.000 -0.016 0.000 0.853 118 D CB 2.050 42.841 40.800 -0.015 0.000 1.043 118 D HN -0.020 nan 8.370 nan 0.000 0.500 119 P HA -0.151 nan 4.420 nan 0.000 0.217 119 P C 0.921 178.219 177.300 -0.004 0.000 1.151 119 P CA 0.996 64.092 63.100 -0.007 0.000 0.849 119 P CB 0.435 32.130 31.700 -0.007 0.000 0.787 120 N N -1.231 117.466 118.700 -0.005 0.000 2.148 120 N HA -0.071 4.669 4.740 -0.001 0.000 0.186 120 N C 0.976 176.486 175.510 -0.001 0.000 1.031 120 N CA 0.809 53.858 53.050 -0.003 0.000 0.848 120 N CB -0.316 38.169 38.487 -0.004 0.000 1.005 120 N HN 0.277 nan 8.380 nan 0.000 0.427 121 Q N 1.223 121.022 119.800 -0.002 0.000 2.333 121 Q HA 0.206 4.546 4.340 -0.001 0.000 0.265 121 Q C -1.033 174.968 176.000 0.002 0.000 0.989 121 Q CA -0.463 55.340 55.803 0.000 0.000 0.842 121 Q CB 1.504 30.241 28.738 -0.003 0.000 1.262 121 Q HN -0.026 nan 8.270 nan 0.000 0.451 122 K N 4.737 125.144 120.400 0.011 0.000 2.205 122 K HA 0.290 4.609 4.320 -0.001 0.000 0.279 122 K C -0.302 176.313 176.600 0.026 0.000 1.027 122 K CA -0.448 55.854 56.287 0.025 0.000 0.932 122 K CB 0.642 33.164 32.500 0.036 0.000 1.032 122 K HN 0.631 nan 8.250 nan 0.000 0.466 123 I N 5.569 126.161 120.570 0.036 0.000 2.668 123 I HA -0.059 4.110 4.170 -0.001 0.000 0.285 123 I C 0.059 176.163 176.117 -0.020 0.000 1.168 123 I CA 0.169 61.447 61.300 -0.036 0.000 1.424 123 I CB 0.203 38.172 38.000 -0.051 0.000 1.377 123 I HN 0.426 nan 8.210 nan 0.000 0.560 124 L N 7.349 128.485 121.223 -0.145 0.000 2.309 124 L HA 0.433 4.772 4.340 -0.001 0.000 0.282 124 L C -0.927 175.808 176.870 -0.226 0.000 1.036 124 L CA -0.598 54.214 54.840 -0.048 0.000 0.806 124 L CB 0.940 42.994 42.059 -0.009 0.000 1.220 124 L HN 0.396 nan 8.230 nan 0.000 0.429 125 Y N 0.299 120.614 120.300 0.025 0.000 2.446 125 Y HA 0.515 5.065 4.550 -0.000 0.000 0.345 125 Y C 0.013 175.934 175.900 0.036 0.000 0.984 125 Y CA -0.853 57.264 58.100 0.030 0.000 1.058 125 Y CB 2.435 40.908 38.460 0.023 0.000 1.220 125 Y HN 0.342 nan 8.280 nan 0.000 0.455 126 T N 1.555 116.217 114.554 0.180 0.000 2.965 126 T HA 0.263 4.612 4.350 -0.001 0.000 0.306 126 T C -0.845 173.939 174.700 0.139 0.000 0.991 126 T CA -0.779 61.397 62.100 0.125 0.000 1.001 126 T CB 0.997 69.908 68.868 0.072 0.000 0.984 126 T HN 0.494 nan 8.240 nan 0.000 0.446 127 S N 4.095 119.890 115.700 0.158 0.000 2.420 127 S HA 0.623 5.092 4.470 -0.001 0.000 0.313 127 S C -0.127 174.593 174.600 0.201 0.000 1.079 127 S CA -0.705 57.616 58.200 0.201 0.000 1.104 127 S CB -0.185 63.150 63.200 0.226 0.000 0.969 127 S HN 0.561 nan 8.310 nan 0.000 0.471 128 I N 6.393 127.043 120.570 0.133 0.000 2.392 128 I HA 0.525 4.695 4.170 -0.001 0.000 0.295 128 I C -0.840 175.323 176.117 0.077 0.000 0.985 128 I CA -0.949 60.334 61.300 -0.028 0.000 1.221 128 I CB 1.166 39.144 38.000 -0.038 0.000 1.366 128 I HN 0.710 nan 8.210 nan 0.000 0.467 129 Y N 2.483 122.781 120.300 -0.004 0.000 2.581 129 Y HA 0.617 5.167 4.550 -0.000 0.000 0.337 129 Y C -0.748 175.137 175.900 -0.025 0.000 1.108 129 Y CA -1.225 56.881 58.100 0.010 0.000 1.033 129 Y CB 1.196 39.671 38.460 0.025 0.000 1.318 129 Y HN 0.407 nan 8.280 nan 0.000 0.459 130 S N 0.640 116.415 115.700 0.125 0.000 2.489 130 S HA 0.352 4.822 4.470 -0.001 0.000 0.291 130 S C 0.794 175.475 174.600 0.135 0.000 1.151 130 S CA -0.058 58.168 58.200 0.042 0.000 1.082 130 S CB 0.901 64.128 63.200 0.045 0.000 1.019 130 S HN 1.059 nan 8.310 nan 0.000 0.492 131 S N 2.636 118.406 115.700 0.117 0.000 2.507 131 S HA 0.002 4.472 4.470 -0.001 0.000 0.235 131 S C 0.402 175.096 174.600 0.157 0.000 0.988 131 S CA 0.592 58.910 58.200 0.195 0.000 0.944 131 S CB -0.178 63.214 63.200 0.319 0.000 0.762 131 S HN 0.765 nan 8.310 nan 0.000 0.526 132 D N 1.502 121.981 120.400 0.133 0.000 2.388 132 D HA 0.157 4.797 4.640 -0.001 0.000 0.221 132 D C -0.508 175.848 176.300 0.095 0.000 1.133 132 D CA 0.005 54.066 54.000 0.102 0.000 0.831 132 D CB 0.044 40.897 40.800 0.090 0.000 0.962 132 D HN 0.385 nan 8.370 nan 0.000 0.502 133 D N 1.143 121.610 120.400 0.112 0.000 2.317 133 D HA 0.044 4.684 4.640 -0.001 0.000 0.252 133 D C 1.120 177.461 176.300 0.069 0.000 1.174 133 D CA -0.219 53.855 54.000 0.123 0.000 0.866 133 D CB 1.090 41.994 40.800 0.173 0.000 1.127 133 D HN -0.179 nan 8.370 nan 0.000 0.467 134 M N 3.914 123.542 119.600 0.047 0.000 2.509 134 M HA 0.011 4.491 4.480 -0.001 0.000 0.250 134 M C 1.196 177.471 176.300 -0.042 0.000 1.132 134 M CA 0.060 55.366 55.300 0.010 0.000 1.080 134 M CB 0.024 32.635 32.600 0.017 0.000 1.408 134 M HN 0.460 nan 8.290 nan 0.000 0.484 135 I N -0.649 119.853 120.570 -0.113 0.000 2.512 135 I HA 0.092 4.262 4.170 -0.001 0.000 0.247 135 I C 0.866 176.827 176.117 -0.260 0.000 1.094 135 I CA 0.697 61.845 61.300 -0.254 0.000 1.427 135 I CB -0.616 37.058 38.000 -0.543 0.000 1.149 135 I HN -0.156 nan 8.210 nan 0.000 0.438 136 V N 3.498 123.244 119.914 -0.281 0.000 2.357 136 V HA 0.299 4.418 4.120 -0.001 0.000 0.284 136 V C 0.348 176.426 176.094 -0.027 0.000 1.018 136 V CA -0.481 61.736 62.300 -0.138 0.000 0.841 136 V CB 1.241 33.001 31.823 -0.106 0.000 0.991 136 V HN 0.191 nan 8.190 nan 0.000 0.437 137 M N 3.509 123.105 119.600 -0.007 0.000 2.248 137 M HA 0.055 4.535 4.480 -0.001 0.000 0.343 137 M C 1.452 177.755 176.300 0.005 0.000 1.243 137 M CA 0.623 55.940 55.300 0.030 0.000 1.025 137 M CB -0.090 32.554 32.600 0.074 0.000 1.759 137 M HN 0.625 nan 8.290 nan 0.000 0.452 138 N N 1.127 119.822 118.700 -0.009 0.000 2.205 138 N HA -0.226 4.514 4.740 -0.001 0.000 0.186 138 N C 1.521 176.873 175.510 -0.264 0.000 1.015 138 N CA 0.948 53.883 53.050 -0.192 0.000 0.862 138 N CB -0.147 38.284 38.487 -0.094 0.000 0.986 138 N HN 0.631 nan 8.380 nan 0.000 0.429 139 Y N 1.979 122.174 120.300 -0.175 0.000 2.151 139 Y HA -0.184 4.366 4.550 -0.000 0.000 0.284 139 Y C 1.857 177.668 175.900 -0.147 0.000 1.166 139 Y CA 1.386 59.399 58.100 -0.144 0.000 1.163 139 Y CB -0.311 38.099 38.460 -0.083 0.000 0.974 139 Y HN 0.020 nan 8.280 nan 0.000 0.511 140 L N -0.896 120.224 121.223 -0.171 0.000 2.217 140 L HA -0.160 4.180 4.340 -0.001 0.000 0.211 140 L C 2.375 179.100 176.870 -0.242 0.000 1.107 140 L CA 1.231 55.939 54.840 -0.219 0.000 0.783 140 L CB -0.520 41.517 42.059 -0.037 0.000 0.919 140 L HN 0.158 nan 8.230 nan 0.000 0.442 141 S N -0.910 114.631 115.700 -0.266 0.000 2.377 141 S HA 0.027 4.497 4.470 -0.001 0.000 0.223 141 S C 0.839 175.273 174.600 -0.277 0.000 1.030 141 S CA 0.237 58.297 58.200 -0.233 0.000 0.970 141 S CB -0.091 62.971 63.200 -0.230 0.000 0.830 141 S HN 0.322 nan 8.310 nan 0.000 0.473 142 R N 1.322 121.552 120.500 -0.449 0.000 2.502 142 R HA 0.172 4.511 4.340 -0.001 0.000 0.292 142 R C -0.736 175.441 176.300 -0.205 0.000 0.998 142 R CA 0.372 56.296 56.100 -0.294 0.000 1.056 142 R CB 0.031 30.152 30.300 -0.297 0.000 0.939 142 R HN 0.287 nan 8.270 nan 0.000 0.411 143 L N 3.364 124.520 121.223 -0.111 0.000 2.322 143 L HA 0.221 4.561 4.340 -0.001 0.000 0.281 143 L C -0.418 176.390 176.870 -0.103 0.000 1.014 143 L CA -0.964 53.799 54.840 -0.128 0.000 0.815 143 L CB 1.887 43.866 42.059 -0.134 0.000 1.247 143 L HN 0.500 nan 8.230 nan 0.000 0.421 144 D N 2.989 123.319 120.400 -0.115 0.000 2.401 144 D HA 0.264 4.904 4.640 -0.001 0.000 0.254 144 D C 1.048 177.300 176.300 -0.079 0.000 1.192 144 D CA 1.194 55.146 54.000 -0.081 0.000 0.885 144 D CB 1.361 42.115 40.800 -0.075 0.000 1.147 144 D HN 0.848 nan 8.370 nan 0.000 0.478 145 G N 1.242 110.018 108.800 -0.041 0.000 2.195 145 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.246 145 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.246 145 G C 0.495 175.396 174.900 0.002 0.000 0.984 145 G CA 0.242 45.328 45.100 -0.024 0.000 0.633 145 G HN 0.842 nan 8.290 nan 0.000 0.525 146 A N -0.259 122.560 122.820 -0.001 0.000 2.248 146 A HA 0.835 5.155 4.320 -0.001 0.000 0.316 146 A C 0.612 178.243 177.584 0.079 0.000 1.101 146 A CA 0.232 52.309 52.037 0.067 0.000 0.875 146 A CB 0.574 19.614 19.000 0.066 0.000 1.207 146 A HN 0.771 nan 8.150 nan 0.000 0.504 147 R N 1.582 122.145 120.500 0.105 0.000 2.220 147 R HA 0.136 4.476 4.340 -0.001 0.000 0.340 147 R C -1.162 175.199 176.300 0.101 0.000 1.076 147 R CA -0.278 55.873 56.100 0.085 0.000 0.920 147 R CB -0.126 30.219 30.300 0.074 0.000 1.062 147 R HN 0.720 nan 8.270 nan 0.000 0.469 148 N N 4.049 122.818 118.700 0.115 0.000 2.419 148 N HA 0.166 4.905 4.740 -0.001 0.000 0.264 148 N C -1.095 174.463 175.510 0.080 0.000 1.031 148 N CA -0.251 52.922 53.050 0.205 0.000 0.951 148 N CB 2.159 40.814 38.487 0.281 0.000 1.101 148 N HN 0.236 nan 8.380 nan 0.000 0.488 149 V N 2.369 122.220 119.914 -0.105 0.000 2.378 149 V HA 0.253 4.373 4.120 -0.001 0.000 0.288 149 V C 0.158 175.786 176.094 -0.777 0.000 1.016 149 V CA -0.793 61.329 62.300 -0.296 0.000 0.840 149 V CB 1.769 33.483 31.823 -0.182 0.000 0.994 149 V HN 0.559 nan 8.190 nan 0.000 0.431 150 Q N 4.960 124.355 119.800 -0.675 0.000 2.278 150 Q HA 0.690 5.029 4.340 -0.001 0.000 0.257 150 Q C -0.661 174.993 176.000 -0.577 0.000 0.928 150 Q CA -0.465 54.870 55.803 -0.781 0.000 0.932 150 Q CB 1.623 30.166 28.738 -0.325 0.000 1.221 150 Q HN 0.886 nan 8.270 nan 0.000 0.434 151 I N -0.459 119.768 120.570 -0.573 0.000 3.237 151 I HA 0.619 4.788 4.170 -0.001 0.000 0.308 151 I C -0.737 174.954 176.117 -0.710 0.000 1.093 151 I CA -1.057 59.916 61.300 -0.544 0.000 1.001 151 I CB 2.055 39.886 38.000 -0.281 0.000 1.245 151 I HN 0.548 nan 8.210 nan 0.000 0.485 152 H N -0.057 118.991 119.070 -0.037 0.000 2.928 152 H HA 0.425 4.980 4.556 -0.001 0.000 0.371 152 H C 0.315 175.634 175.328 -0.015 0.000 1.186 152 H CA -0.235 55.806 56.048 -0.013 0.000 1.134 152 H CB 1.917 31.675 29.762 -0.008 0.000 1.824 152 H HN 1.082 nan 8.280 nan 0.000 0.554 153 G N 0.602 109.479 108.800 0.128 0.000 2.160 153 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.251 153 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.251 153 G C -0.359 174.558 174.900 0.029 0.000 1.008 153 G CA 0.484 45.622 45.100 0.063 0.000 0.724 153 G HN 0.441 nan 8.290 nan 0.000 0.514 154 V N -0.398 119.532 119.914 0.027 0.000 2.735 154 V HA 0.856 4.976 4.120 -0.001 0.000 0.310 154 V C 0.921 177.040 176.094 0.042 0.000 1.061 154 V CA -0.335 61.972 62.300 0.011 0.000 0.913 154 V CB 1.835 33.643 31.823 -0.025 0.000 1.005 154 V HN 0.748 nan 8.190 nan 0.000 0.428 155 G N -0.132 108.696 108.800 0.046 0.000 2.504 155 G HA2 0.341 4.301 3.960 -0.001 0.000 0.288 155 G HA3 0.341 4.301 3.960 -0.001 0.000 0.288 155 G C 0.554 175.529 174.900 0.124 0.000 1.182 155 G CA -0.008 45.144 45.100 0.086 0.000 0.894 155 G HN 0.913 nan 8.290 nan 0.000 0.521 156 H N 0.763 119.878 119.070 0.076 0.000 2.289 156 H HA -0.157 4.398 4.556 -0.000 0.000 0.294 156 H C 2.433 177.878 175.328 0.195 0.000 1.095 156 H CA 2.633 58.757 56.048 0.126 0.000 1.256 156 H CB 0.084 29.904 29.762 0.098 0.000 1.359 156 H HN 0.353 nan 8.280 nan 0.000 0.487 157 M N -0.434 119.228 119.600 0.105 0.000 2.254 157 M HA 0.083 4.562 4.480 -0.001 0.000 0.265 157 M C 2.480 178.755 176.300 -0.043 0.000 1.066 157 M CA 1.374 56.677 55.300 0.006 0.000 1.123 157 M CB -0.516 32.127 32.600 0.071 0.000 1.388 157 M HN 0.404 nan 8.290 nan 0.000 0.425 158 G N -0.318 108.488 108.800 0.010 0.000 2.462 158 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.220 158 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.220 158 G C 1.482 176.345 174.900 -0.062 0.000 1.121 158 G CA 0.771 45.875 45.100 0.007 0.000 0.758 158 G HN 0.475 nan 8.290 nan 0.000 0.559 159 L N -0.225 120.936 121.223 -0.103 0.000 2.129 159 L HA -0.087 4.252 4.340 -0.001 0.000 0.212 159 L C 2.698 179.421 176.870 -0.245 0.000 1.087 159 L CA 0.592 55.345 54.840 -0.145 0.000 0.757 159 L CB -0.317 41.692 42.059 -0.084 0.000 0.896 159 L HN 0.217 nan 8.230 nan 0.000 0.434 160 L N -1.843 119.151 121.223 -0.382 0.000 2.362 160 L HA -0.176 4.163 4.340 -0.001 0.000 0.219 160 L C 1.084 177.544 176.870 -0.682 0.000 1.134 160 L CA 0.990 55.468 54.840 -0.603 0.000 0.807 160 L CB -0.114 41.417 42.059 -0.879 0.000 0.927 160 L HN 0.275 nan 8.230 nan 0.000 0.447 161 Y N -2.481 117.722 120.300 -0.162 0.000 2.717 161 Y HA 0.200 4.750 4.550 -0.001 0.000 0.250 161 Y C 1.039 176.606 175.900 -0.556 0.000 1.149 161 Y CA -0.553 57.431 58.100 -0.194 0.000 1.211 161 Y CB 0.524 38.929 38.460 -0.092 0.000 1.289 161 Y HN -0.129 nan 8.280 nan 0.000 0.552 162 S N 0.782 116.192 115.700 -0.485 0.000 2.481 162 S HA 0.089 4.558 4.470 -0.001 0.000 0.276 162 S C 1.490 175.588 174.600 -0.838 0.000 1.247 162 S CA 0.287 58.193 58.200 -0.489 0.000 1.053 162 S CB 0.710 63.735 63.200 -0.291 0.000 0.925 162 S HN 0.479 nan 8.310 nan 0.000 0.491 163 S N 4.512 119.829 115.700 -0.639 0.000 2.383 163 S HA -0.261 4.208 4.470 -0.001 0.000 0.229 163 S C 1.789 176.166 174.600 -0.372 0.000 1.030 163 S CA 1.356 59.223 58.200 -0.556 0.000 1.002 163 S CB -0.726 62.333 63.200 -0.236 0.000 0.829 163 S HN 0.952 nan 8.310 nan 0.000 0.467 164 Q N 0.723 120.364 119.800 -0.265 0.000 2.224 164 Q HA 0.052 4.391 4.340 -0.001 0.000 0.203 164 Q C 2.019 177.911 176.000 -0.181 0.000 0.970 164 Q CA 1.322 57.021 55.803 -0.173 0.000 0.865 164 Q CB -0.654 28.009 28.738 -0.125 0.000 0.922 164 Q HN 0.477 nan 8.270 nan 0.000 0.445 165 V N 0.434 120.202 119.914 -0.243 0.000 2.453 165 V HA -0.218 3.902 4.120 -0.001 0.000 0.247 165 V C 1.917 177.942 176.094 -0.117 0.000 1.048 165 V CA 1.364 63.561 62.300 -0.172 0.000 1.049 165 V CB -0.767 30.949 31.823 -0.177 0.000 0.672 165 V HN 0.319 nan 8.190 nan 0.000 0.457 166 Y N 0.609 120.684 120.300 -0.374 0.000 2.128 166 Y HA -0.234 4.315 4.550 -0.001 0.000 0.284 166 Y C 3.015 178.624 175.900 -0.486 0.000 1.154 166 Y CA 1.329 59.029 58.100 -0.667 0.000 1.149 166 Y CB -1.423 36.171 38.460 -1.444 0.000 0.976 166 Y HN 0.311 nan 8.280 nan 0.000 0.505 167 S N -0.051 115.543 115.700 -0.177 0.000 2.370 167 S HA -0.173 4.297 4.470 -0.001 0.000 0.226 167 S C 2.064 176.686 174.600 0.038 0.000 1.033 167 S CA 1.349 59.556 58.200 0.012 0.000 1.011 167 S CB -0.500 62.701 63.200 0.002 0.000 0.852 167 S HN 0.442 nan 8.310 nan 0.000 0.457 168 L N 0.597 121.812 121.223 -0.013 0.000 2.217 168 L HA 0.063 4.402 4.340 -0.001 0.000 0.211 168 L C 2.298 179.174 176.870 0.010 0.000 1.107 168 L CA 0.713 55.551 54.840 -0.003 0.000 0.783 168 L CB -0.393 41.645 42.059 -0.036 0.000 0.919 168 L HN 0.363 nan 8.230 nan 0.000 0.442 169 I N 0.004 120.574 120.570 -0.001 0.000 2.252 169 I HA -0.297 3.872 4.170 -0.001 0.000 0.245 169 I C 2.682 178.778 176.117 -0.035 0.000 1.102 169 I CA 1.244 62.530 61.300 -0.023 0.000 1.385 169 I CB -0.261 37.709 38.000 -0.049 0.000 1.064 169 I HN 0.241 nan 8.210 nan 0.000 0.414 170 K N 1.377 121.792 120.400 0.025 0.000 2.032 170 K HA -0.235 4.085 4.320 -0.001 0.000 0.209 170 K C 1.941 178.626 176.600 0.142 0.000 1.048 170 K CA 1.720 58.040 56.287 0.054 0.000 0.927 170 K CB -0.042 32.590 32.500 0.220 0.000 0.712 170 K HN 0.312 nan 8.250 nan 0.000 0.441 171 E N -0.599 119.670 120.200 0.115 0.000 2.058 171 E HA -0.170 4.180 4.350 -0.001 0.000 0.194 171 E C 2.044 178.702 176.600 0.097 0.000 0.997 171 E CA 1.228 57.693 56.400 0.108 0.000 0.801 171 E CB -0.252 29.493 29.700 0.074 0.000 0.746 171 E HN 0.581 nan 8.360 nan 0.000 0.450 172 G N 1.212 110.052 108.800 0.066 0.000 2.418 172 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.217 172 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.217 172 G C 1.550 176.493 174.900 0.072 0.000 1.158 172 G CA 0.413 45.546 45.100 0.054 0.000 0.771 172 G HN 0.100 nan 8.290 nan 0.000 0.545 173 L N 0.436 121.709 121.223 0.083 0.000 2.362 173 L HA 0.042 4.382 4.340 -0.001 0.000 0.219 173 L C 1.557 178.602 176.870 0.291 0.000 1.134 173 L CA 0.384 55.320 54.840 0.161 0.000 0.807 173 L CB -0.201 41.914 42.059 0.094 0.000 0.927 173 L HN 0.121 nan 8.230 nan 0.000 0.447 174 N N 0.287 119.148 118.700 0.269 0.000 2.322 174 N HA 0.094 4.834 4.740 -0.001 0.000 0.216 174 N C 1.205 176.802 175.510 0.145 0.000 1.144 174 N CA 0.821 54.020 53.050 0.249 0.000 0.830 174 N CB 0.845 39.483 38.487 0.253 0.000 1.034 174 N HN 0.356 nan 8.380 nan 0.000 0.484 175 G N -0.412 108.457 108.800 0.115 0.000 2.176 175 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.253 175 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.253 175 G C 0.991 175.927 174.900 0.061 0.000 0.979 175 G CA 0.111 45.255 45.100 0.072 0.000 0.641 175 G HN 0.456 nan 8.290 nan 0.000 0.530 176 G N 0.554 109.397 108.800 0.071 0.000 2.882 176 G HA2 0.454 4.413 3.960 -0.001 0.000 0.206 176 G HA3 0.454 4.413 3.960 -0.001 0.000 0.206 176 G C 1.146 176.078 174.900 0.054 0.000 1.155 176 G CA 1.117 46.254 45.100 0.061 0.000 0.800 176 G HN 1.164 nan 8.290 nan 0.000 0.524 177 G N -1.009 107.822 108.800 0.051 0.000 2.468 177 G HA2 0.472 4.432 3.960 -0.001 0.000 0.264 177 G HA3 0.472 4.432 3.960 -0.001 0.000 0.264 177 G C -0.240 174.701 174.900 0.068 0.000 1.460 177 G CA -0.225 44.910 45.100 0.058 0.000 1.060 177 G HN 0.504 nan 8.290 nan 0.000 0.543 178 Q N -1.687 118.171 119.800 0.097 0.000 2.545 178 Q HA 0.300 4.640 4.340 -0.001 0.000 0.273 178 Q C -2.297 173.785 176.000 0.137 0.000 0.975 178 Q CA -0.800 55.060 55.803 0.094 0.000 0.876 178 Q CB 1.747 30.531 28.738 0.076 0.000 1.472 178 Q HN 0.524 nan 8.270 nan 0.000 0.389 179 N N 1.601 120.364 118.700 0.105 0.000 2.732 179 N HA 0.119 4.859 4.740 -0.001 0.000 0.247 179 N C -0.660 174.882 175.510 0.054 0.000 1.305 179 N CA 0.196 53.311 53.050 0.107 0.000 0.762 179 N CB 1.349 39.931 38.487 0.158 0.000 1.361 179 N HN 0.710 nan 8.380 nan 0.000 0.545 180 T N -1.542 113.032 114.554 0.033 0.000 3.219 180 T HA 0.224 4.573 4.350 -0.001 0.000 0.249 180 T C 0.631 175.334 174.700 0.005 0.000 1.099 180 T CA -0.075 62.036 62.100 0.019 0.000 0.988 180 T CB -0.010 68.868 68.868 0.016 0.000 0.999 180 T HN 0.164 nan 8.240 nan 0.000 0.550 181 N N 0.000 118.699 118.700 -0.002 0.000 1.763 181 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 181 N CA 0.000 53.041 53.050 -0.016 0.000 0.885 181 N CB 0.000 38.463 38.487 -0.040 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667