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 2qxu_1_H DATA FIRST_RESID 3 DATA SEQUENCE HNPVVMVHGI GGASFNFAGI KSYLVSQGWS RDKLYAVDFW DKTGTNYNNG DATA SEQUENCE PVLSRFVQKV LDETGAKKVD IVAHSMGGAN TLYYIKNLDG GNKVANVVTL DATA SEQUENCE GGANRLTTGK ALPGTDPNQK ILYTSIYSSA DMIVMNYLSR LDGARNVQIH DATA SEQUENCE GVGHIGLLYS SQVNSLIKEG 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 0.000 175.347 175.328 0.031 0.000 0.993 3 H CA 0.000 55.988 56.048 -0.101 0.000 1.023 3 H CB 0.000 29.574 29.762 -0.313 0.000 1.292 4 N N 2.355 121.193 118.700 0.231 0.000 2.444 4 N HA 0.151 4.891 4.740 -0.000 0.000 0.255 4 N C -2.406 173.228 175.510 0.207 0.000 1.255 4 N CA -1.467 51.679 53.050 0.162 0.000 0.933 4 N CB 0.421 38.982 38.487 0.123 0.000 1.143 4 N HN 0.296 nan 8.380 nan 0.000 0.453 5 P HA 0.067 nan 4.420 nan 0.000 0.269 5 P C -0.588 176.823 177.300 0.185 0.000 1.209 5 P CA -0.026 63.202 63.100 0.212 0.000 0.776 5 P CB 0.671 32.459 31.700 0.147 0.000 0.876 6 V N 3.695 123.736 119.914 0.212 0.000 2.459 6 V HA 0.288 4.408 4.120 -0.000 0.000 0.295 6 V C 0.020 176.179 176.094 0.108 0.000 1.029 6 V CA -0.538 61.818 62.300 0.093 0.000 0.874 6 V CB 2.024 33.828 31.823 -0.032 0.000 0.985 6 V HN 0.190 nan 8.190 nan 0.000 0.438 7 V N 6.167 126.098 119.914 0.029 0.000 2.357 7 V HA 0.466 4.586 4.120 -0.000 0.000 0.284 7 V C -0.015 175.976 176.094 -0.173 0.000 1.018 7 V CA -0.414 61.906 62.300 0.033 0.000 0.841 7 V CB 1.502 33.372 31.823 0.078 0.000 0.991 7 V HN 0.826 nan 8.190 nan 0.000 0.437 8 M N 5.174 124.572 119.600 -0.336 0.000 2.157 8 M HA 0.547 5.027 4.480 -0.000 0.000 0.354 8 M C -0.918 175.062 176.300 -0.534 0.000 1.170 8 M CA -0.598 54.223 55.300 -0.798 0.000 1.060 8 M CB 1.743 33.459 32.600 -1.473 0.000 1.615 8 M HN 0.333 nan 8.290 nan 0.000 0.460 9 V N 2.993 122.736 119.914 -0.287 0.000 2.350 9 V HA 0.249 4.369 4.120 -0.000 0.000 0.285 9 V C -0.185 176.120 176.094 0.351 0.000 1.014 9 V CA -0.894 61.399 62.300 -0.011 0.000 0.831 9 V CB 0.401 32.244 31.823 0.033 0.000 1.000 9 V HN 0.911 nan 8.190 nan 0.000 0.433 10 H N 2.831 122.134 119.070 0.388 0.000 2.581 10 H HA 0.773 5.329 4.556 -0.000 0.000 0.369 10 H C 0.533 176.008 175.328 0.245 0.000 1.351 10 H CA 0.235 56.450 56.048 0.278 0.000 1.434 10 H CB 0.800 30.611 29.762 0.082 0.000 1.558 10 H HN 0.622 nan 8.280 nan 0.000 0.608 11 G N -0.220 108.843 108.800 0.438 0.000 2.890 11 G HA2 0.389 4.349 3.960 -0.000 0.000 0.189 11 G HA3 0.389 4.349 3.960 -0.000 0.000 0.189 11 G C -0.334 174.742 174.900 0.293 0.000 1.342 11 G CA -1.190 44.062 45.100 0.255 0.000 1.026 11 G HN 0.715 nan 8.290 nan 0.000 0.579 12 I N 1.426 122.070 120.570 0.123 0.000 2.668 12 I HA 0.210 4.380 4.170 -0.000 0.000 0.285 12 I C 1.569 177.731 176.117 0.075 0.000 1.168 12 I CA 1.661 63.009 61.300 0.079 0.000 1.424 12 I CB 0.519 38.531 38.000 0.021 0.000 1.377 12 I HN 0.888 nan 8.210 nan 0.000 0.560 13 G N 4.259 113.087 108.800 0.048 0.000 2.166 13 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.260 13 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.260 13 G C 0.473 175.333 174.900 -0.068 0.000 0.986 13 G CA 0.123 45.225 45.100 0.004 0.000 0.683 13 G HN 1.004 nan 8.290 nan 0.000 0.527 14 G N -1.149 107.558 108.800 -0.154 0.000 2.537 14 G HA2 0.966 4.926 3.960 -0.000 0.000 0.297 14 G HA3 0.966 4.926 3.960 -0.000 0.000 0.297 14 G C -0.075 174.262 174.900 -0.940 0.000 1.310 14 G CA 0.265 45.124 45.100 -0.401 0.000 1.027 14 G HN 1.726 nan 8.290 nan 0.000 0.505 15 A N -1.597 120.773 122.820 -0.750 0.000 2.608 15 A HA 0.597 4.917 4.320 -0.000 0.000 0.292 15 A C 0.983 178.430 177.584 -0.229 0.000 1.066 15 A CA 0.509 52.235 52.037 -0.519 0.000 0.676 15 A CB 0.644 19.516 19.000 -0.214 0.000 1.277 15 A HN 1.645 nan 8.150 nan 0.000 0.413 16 S N -0.170 115.385 115.700 -0.241 0.000 2.440 16 S HA -0.152 4.318 4.470 -0.000 0.000 0.240 16 S C 1.219 175.752 174.600 -0.111 0.000 1.014 16 S CA 2.143 60.251 58.200 -0.153 0.000 0.980 16 S CB -0.705 62.294 63.200 -0.336 0.000 0.775 16 S HN 0.679 nan 8.310 nan 0.000 0.499 17 F N 2.676 122.638 119.950 0.021 0.000 2.502 17 F HA 0.164 4.691 4.527 -0.000 0.000 0.298 17 F C 2.060 177.838 175.800 -0.037 0.000 1.111 17 F CA -0.133 57.874 58.000 0.012 0.000 1.445 17 F CB -1.056 37.942 39.000 -0.003 0.000 1.081 17 F HN 0.183 nan 8.300 nan 0.000 0.558 18 N N -0.066 118.607 118.700 -0.046 0.000 2.364 18 N HA -0.156 4.584 4.740 -0.000 0.000 0.183 18 N C 1.085 176.299 175.510 -0.494 0.000 1.022 18 N CA 0.982 53.841 53.050 -0.320 0.000 0.883 18 N CB -0.525 37.608 38.487 -0.589 0.000 0.965 18 N HN 0.212 nan 8.380 nan 0.000 0.438 19 F N 0.182 120.093 119.950 -0.066 0.000 2.645 19 F HA 0.377 4.904 4.527 -0.000 0.000 0.300 19 F C 1.801 177.594 175.800 -0.011 0.000 1.115 19 F CA -0.601 57.339 58.000 -0.101 0.000 1.355 19 F CB -0.431 38.516 39.000 -0.088 0.000 1.026 19 F HN -0.064 nan 8.300 nan 0.000 0.536 20 A N 0.592 123.535 122.820 0.204 0.000 1.883 20 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 20 A C 2.627 180.351 177.584 0.234 0.000 1.186 20 A CA 2.020 54.193 52.037 0.225 0.000 0.624 20 A CB -1.332 17.808 19.000 0.234 0.000 0.822 20 A HN 0.429 nan 8.150 nan 0.000 0.444 21 G N -0.163 108.854 108.800 0.362 0.000 2.418 21 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.217 21 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.217 21 G C 1.364 176.378 174.900 0.189 0.000 1.158 21 G CA 1.107 46.432 45.100 0.374 0.000 0.771 21 G HN 0.375 nan 8.290 nan 0.000 0.545 22 I N 0.967 121.591 120.570 0.091 0.000 2.315 22 I HA -0.061 4.109 4.170 -0.000 0.000 0.248 22 I C 2.455 178.630 176.117 0.098 0.000 1.117 22 I CA 1.140 62.488 61.300 0.079 0.000 1.404 22 I CB -0.884 37.158 38.000 0.070 0.000 1.071 22 I HN 0.231 nan 8.210 nan 0.000 0.419 23 K N 0.950 121.406 120.400 0.094 0.000 2.057 23 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 23 K C 2.318 178.955 176.600 0.062 0.000 1.050 23 K CA 1.603 57.919 56.287 0.048 0.000 0.935 23 K CB 0.128 32.669 32.500 0.067 0.000 0.715 23 K HN 0.094 nan 8.250 nan 0.000 0.439 24 S N -0.028 115.733 115.700 0.103 0.000 2.368 24 S HA -0.165 4.305 4.470 -0.000 0.000 0.225 24 S C 1.573 176.229 174.600 0.093 0.000 1.030 24 S CA 1.218 59.473 58.200 0.093 0.000 0.999 24 S CB -0.450 62.813 63.200 0.105 0.000 0.844 24 S HN 0.447 nan 8.310 nan 0.000 0.459 25 Y N 2.396 122.709 120.300 0.023 0.000 2.145 25 Y HA -0.113 4.437 4.550 -0.000 0.000 0.286 25 Y C 1.843 177.748 175.900 0.009 0.000 1.145 25 Y CA 1.377 59.485 58.100 0.013 0.000 1.148 25 Y CB -0.511 37.942 38.460 -0.011 0.000 0.981 25 Y HN 0.135 nan 8.280 nan 0.000 0.507 26 L N -0.986 120.159 121.223 -0.130 0.000 2.083 26 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 26 L C 2.365 179.262 176.870 0.044 0.000 1.083 26 L CA 1.079 55.776 54.840 -0.238 0.000 0.752 26 L CB -0.736 41.058 42.059 -0.442 0.000 0.899 26 L HN 0.157 nan 8.230 nan 0.000 0.433 27 V N -0.158 119.779 119.914 0.037 0.000 2.407 27 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 27 V C 2.667 178.785 176.094 0.040 0.000 1.055 27 V CA 1.977 64.327 62.300 0.084 0.000 1.049 27 V CB -0.483 31.373 31.823 0.055 0.000 0.662 27 V HN 0.648 nan 8.190 nan 0.000 0.455 28 S N -0.572 115.106 115.700 -0.037 0.000 2.474 28 S HA -0.168 4.302 4.470 -0.000 0.000 0.235 28 S C 1.624 176.180 174.600 -0.074 0.000 0.997 28 S CA 0.848 59.013 58.200 -0.058 0.000 0.949 28 S CB -0.216 62.937 63.200 -0.080 0.000 0.766 28 S HN 0.593 nan 8.310 nan 0.000 0.517 29 Q N 0.305 120.058 119.800 -0.078 0.000 2.247 29 Q HA 0.342 4.682 4.340 -0.000 0.000 0.204 29 Q C 1.308 177.382 176.000 0.123 0.000 0.872 29 Q CA 0.633 56.446 55.803 0.016 0.000 0.951 29 Q CB 0.592 29.332 28.738 0.004 0.000 1.099 29 Q HN 0.775 nan 8.270 nan 0.000 0.501 30 G N -0.718 108.149 108.800 0.112 0.000 2.211 30 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.201 30 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.201 30 G C -0.209 174.729 174.900 0.062 0.000 0.997 30 G CA -0.621 44.503 45.100 0.039 0.000 0.652 30 G HN 0.186 nan 8.290 nan 0.000 0.500 31 W N 1.844 123.160 121.300 0.027 0.000 2.202 31 W HA 0.579 5.239 4.660 -0.000 0.000 0.332 31 W C 0.326 176.858 176.519 0.023 0.000 1.263 31 W CA 0.322 57.687 57.345 0.033 0.000 1.223 31 W CB 1.135 30.530 29.460 -0.107 0.000 1.128 31 W HN 0.110 nan 8.180 nan 0.000 0.573 32 S N 2.515 118.348 115.700 0.221 0.000 2.489 32 S HA 0.064 4.534 4.470 -0.000 0.000 0.277 32 S C 1.106 175.765 174.600 0.098 0.000 1.230 32 S CA -0.660 57.612 58.200 0.119 0.000 1.053 32 S CB 1.617 64.864 63.200 0.078 0.000 0.955 32 S HN 0.422 nan 8.310 nan 0.000 0.488 33 R N 3.331 123.863 120.500 0.054 0.000 2.119 33 R HA -0.182 4.158 4.340 -0.000 0.000 0.246 33 R C 1.397 177.663 176.300 -0.055 0.000 1.146 33 R CA 2.411 58.517 56.100 0.010 0.000 0.962 33 R CB -0.594 29.709 30.300 0.006 0.000 0.863 33 R HN 0.782 nan 8.270 nan 0.000 0.442 34 D N -0.207 120.162 120.400 -0.050 0.000 2.351 34 D HA -0.163 4.477 4.640 -0.000 0.000 0.216 34 D C 0.633 176.828 176.300 -0.175 0.000 0.968 34 D CA 0.952 54.886 54.000 -0.109 0.000 0.899 34 D CB -0.095 40.681 40.800 -0.040 0.000 0.907 34 D HN 0.357 nan 8.370 nan 0.000 0.514 35 K N -0.046 120.317 120.400 -0.061 0.000 2.399 35 K HA 0.280 4.600 4.320 -0.000 0.000 0.204 35 K C -0.002 176.646 176.600 0.080 0.000 1.023 35 K CA -0.163 56.168 56.287 0.073 0.000 1.127 35 K CB 0.850 33.461 32.500 0.186 0.000 0.856 35 K HN 0.082 nan 8.250 nan 0.000 0.514 36 L N 2.007 123.151 121.223 -0.132 0.000 2.295 36 L HA 0.383 4.723 4.340 -0.000 0.000 0.281 36 L C -1.005 175.757 176.870 -0.180 0.000 1.018 36 L CA -0.923 53.880 54.840 -0.061 0.000 0.841 36 L CB 0.379 42.404 42.059 -0.057 0.000 1.218 36 L HN -0.004 nan 8.230 nan 0.000 0.424 37 Y N 1.830 122.145 120.300 0.024 0.000 2.387 37 Y HA 0.675 5.225 4.550 -0.000 0.000 0.336 37 Y C 0.335 176.265 175.900 0.051 0.000 1.067 37 Y CA -0.852 57.313 58.100 0.109 0.000 1.114 37 Y CB 2.011 40.592 38.460 0.202 0.000 1.208 37 Y HN 0.534 nan 8.280 nan 0.000 0.458 38 A N 2.766 125.687 122.820 0.168 0.000 2.335 38 A HA 0.626 4.946 4.320 -0.000 0.000 0.304 38 A C -1.090 176.297 177.584 -0.327 0.000 1.118 38 A CA -0.757 51.227 52.037 -0.088 0.000 0.757 38 A CB 0.930 19.922 19.000 -0.013 0.000 1.188 38 A HN 0.640 nan 8.150 nan 0.000 0.460 39 V N 2.075 121.511 119.914 -0.796 0.000 2.953 39 V HA 0.386 4.506 4.120 -0.000 0.000 0.304 39 V C -0.701 174.916 176.094 -0.796 0.000 1.073 39 V CA -0.243 61.262 62.300 -1.324 0.000 1.064 39 V CB 1.435 32.215 31.823 -1.738 0.000 1.047 39 V HN 0.851 nan 8.190 nan 0.000 0.478 40 D N 4.095 124.090 120.400 -0.673 0.000 2.549 40 D HA 0.336 4.976 4.640 -0.000 0.000 0.251 40 D C -1.180 174.961 176.300 -0.266 0.000 1.153 40 D CA 0.027 53.840 54.000 -0.311 0.000 0.861 40 D CB 1.477 42.184 40.800 -0.155 0.000 1.207 40 D HN 0.329 nan 8.370 nan 0.000 0.543 41 F N 2.350 122.360 119.950 0.101 0.000 2.404 41 F HA 0.218 4.745 4.527 -0.000 0.000 0.339 41 F C 1.673 177.484 175.800 0.018 0.000 1.105 41 F CA -1.103 56.846 58.000 -0.085 0.000 1.087 41 F CB 0.759 39.608 39.000 -0.251 0.000 1.143 41 F HN 0.474 nan 8.300 nan 0.000 0.491 42 W N 0.353 121.794 121.300 0.234 0.000 2.518 42 W HA 0.003 4.663 4.660 -0.000 0.000 0.273 42 W C 0.014 176.605 176.519 0.121 0.000 1.247 42 W CA 0.216 57.643 57.345 0.137 0.000 1.288 42 W CB -0.406 29.109 29.460 0.092 0.000 1.107 42 W HN 0.369 nan 8.180 nan 0.000 0.586 43 D N 3.168 123.302 120.400 -0.442 0.000 2.402 43 D HA 0.001 4.641 4.640 -0.000 0.000 0.235 43 D C 1.501 177.733 176.300 -0.114 0.000 1.226 43 D CA 0.130 53.897 54.000 -0.389 0.000 0.918 43 D CB 0.923 41.183 40.800 -0.901 0.000 1.043 43 D HN 0.287 nan 8.370 nan 0.000 0.506 44 K N 1.205 121.627 120.400 0.035 0.000 2.442 44 K HA -0.116 4.204 4.320 -0.000 0.000 0.198 44 K C 1.131 177.738 176.600 0.013 0.000 1.042 44 K CA 1.173 57.492 56.287 0.054 0.000 0.958 44 K CB -0.230 32.309 32.500 0.066 0.000 0.766 44 K HN 0.316 nan 8.250 nan 0.000 0.474 45 T N -3.137 111.396 114.554 -0.034 0.000 3.081 45 T HA 0.196 4.546 4.350 -0.000 0.000 0.250 45 T C 1.306 175.942 174.700 -0.107 0.000 1.100 45 T CA 0.158 62.227 62.100 -0.051 0.000 1.038 45 T CB -0.005 68.837 68.868 -0.044 0.000 0.962 45 T HN 0.402 nan 8.240 nan 0.000 0.516 46 G N 2.760 111.456 108.800 -0.173 0.000 2.305 46 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.287 46 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.287 46 G C 0.204 174.909 174.900 -0.325 0.000 1.036 46 G CA 0.467 45.393 45.100 -0.291 0.000 0.887 46 G HN 1.213 nan 8.290 nan 0.000 0.505 47 T N -2.234 112.143 114.554 -0.296 0.000 2.926 47 T HA 0.289 4.639 4.350 -0.000 0.000 0.307 47 T C 1.534 176.010 174.700 -0.373 0.000 1.059 47 T CA 0.227 62.174 62.100 -0.255 0.000 1.122 47 T CB 1.043 69.822 68.868 -0.149 0.000 0.972 47 T HN 0.109 nan 8.240 nan 0.000 0.545 48 N N 0.842 119.296 118.700 -0.409 0.000 2.166 48 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 48 N C 1.355 176.427 175.510 -0.731 0.000 1.019 48 N CA 1.172 53.802 53.050 -0.701 0.000 0.856 48 N CB -0.814 37.062 38.487 -1.017 0.000 0.993 48 N HN 0.820 nan 8.380 nan 0.000 0.426 49 Y N 2.203 122.178 120.300 -0.542 0.000 2.102 49 Y HA -0.229 4.321 4.550 -0.000 0.000 0.280 49 Y C 1.853 177.635 175.900 -0.197 0.000 1.178 49 Y CA 1.791 59.717 58.100 -0.291 0.000 1.146 49 Y CB -0.302 38.070 38.460 -0.147 0.000 0.968 49 Y HN 0.079 nan 8.280 nan 0.000 0.504 50 N N -0.170 118.346 118.700 -0.307 0.000 2.305 50 N HA -0.105 4.635 4.740 -0.000 0.000 0.179 50 N C 1.286 176.511 175.510 -0.475 0.000 1.019 50 N CA 1.203 54.017 53.050 -0.393 0.000 0.869 50 N CB -0.488 37.677 38.487 -0.537 0.000 1.000 50 N HN 0.386 nan 8.380 nan 0.000 0.431 51 N N 0.724 119.050 118.700 -0.623 0.000 2.300 51 N HA -0.012 4.728 4.740 -0.000 0.000 0.179 51 N C 1.800 177.072 175.510 -0.397 0.000 1.016 51 N CA 0.799 53.376 53.050 -0.789 0.000 0.876 51 N CB -0.649 36.981 38.487 -1.428 0.000 0.979 51 N HN 0.244 nan 8.380 nan 0.000 0.432 52 G N 1.829 110.465 108.800 -0.273 0.000 2.491 52 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 52 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 52 G C -0.729 174.219 174.900 0.079 0.000 1.180 52 G CA 0.692 45.824 45.100 0.053 0.000 0.774 52 G HN 0.339 nan 8.290 nan 0.000 0.562 53 P HA -0.006 nan 4.420 nan 0.000 0.217 53 P C 2.150 179.489 177.300 0.064 0.000 1.150 53 P CA 0.676 63.809 63.100 0.054 0.000 0.832 53 P CB -0.053 31.653 31.700 0.011 0.000 0.787 54 V N -0.290 119.670 119.914 0.076 0.000 2.295 54 V HA -0.221 3.898 4.120 -0.000 0.000 0.246 54 V C 2.362 178.538 176.094 0.136 0.000 1.049 54 V CA 1.634 64.027 62.300 0.156 0.000 1.024 54 V CB -1.244 30.730 31.823 0.252 0.000 0.648 54 V HN 0.070 nan 8.190 nan 0.000 0.447 55 L N 0.274 121.569 121.223 0.121 0.000 2.046 55 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 55 L C 2.651 179.366 176.870 -0.259 0.000 1.077 55 L CA 2.441 57.251 54.840 -0.050 0.000 0.747 55 L CB -0.949 41.050 42.059 -0.099 0.000 0.896 55 L HN 0.351 nan 8.230 nan 0.000 0.432 56 S N -0.519 115.019 115.700 -0.271 0.000 2.359 56 S HA -0.241 4.229 4.470 -0.000 0.000 0.224 56 S C 2.203 176.794 174.600 -0.015 0.000 1.035 56 S CA 1.545 59.645 58.200 -0.167 0.000 1.018 56 S CB -0.273 63.013 63.200 0.143 0.000 0.876 56 S HN 0.571 nan 8.310 nan 0.000 0.448 57 R N -0.919 119.603 120.500 0.035 0.000 2.096 57 R HA -0.034 4.306 4.340 -0.000 0.000 0.235 57 R C 2.140 178.459 176.300 0.031 0.000 1.127 57 R CA 1.564 57.693 56.100 0.047 0.000 0.968 57 R CB -0.597 29.747 30.300 0.073 0.000 0.861 57 R HN 0.529 nan 8.270 nan 0.000 0.440 58 F N 1.126 121.015 119.950 -0.102 0.000 2.134 58 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 58 F C 2.132 177.829 175.800 -0.172 0.000 1.097 58 F CA 1.263 59.183 58.000 -0.133 0.000 1.264 58 F CB -0.141 38.761 39.000 -0.164 0.000 1.001 58 F HN -0.283 nan 8.300 nan 0.000 0.479 59 V N -0.060 119.831 119.914 -0.037 0.000 2.343 59 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 59 V C 2.289 178.305 176.094 -0.130 0.000 1.051 59 V CA 2.027 64.268 62.300 -0.099 0.000 1.036 59 V CB -0.748 31.059 31.823 -0.027 0.000 0.654 59 V HN 0.323 nan 8.190 nan 0.000 0.451 60 Q N 0.643 120.398 119.800 -0.074 0.000 2.124 60 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 60 Q C 2.237 178.154 176.000 -0.137 0.000 0.977 60 Q CA 1.887 57.652 55.803 -0.064 0.000 0.850 60 Q CB -0.423 28.305 28.738 -0.016 0.000 0.901 60 Q HN 0.588 nan 8.270 nan 0.000 0.429 61 K N -0.788 119.487 120.400 -0.208 0.000 2.026 61 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 61 K C 1.864 178.258 176.600 -0.344 0.000 1.048 61 K CA 1.553 57.684 56.287 -0.261 0.000 0.929 61 K CB -0.132 32.165 32.500 -0.337 0.000 0.713 61 K HN 0.164 nan 8.250 nan 0.000 0.439 62 V N 1.996 121.597 119.914 -0.523 0.000 2.287 62 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 62 V C 2.396 178.288 176.094 -0.337 0.000 1.053 62 V CA 1.666 63.579 62.300 -0.645 0.000 1.027 62 V CB -0.361 30.960 31.823 -0.835 0.000 0.646 62 V HN 0.329 nan 8.190 nan 0.000 0.447 63 L N -0.340 120.752 121.223 -0.219 0.000 2.046 63 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 63 L C 2.419 179.234 176.870 -0.092 0.000 1.077 63 L CA 1.648 56.418 54.840 -0.116 0.000 0.747 63 L CB -0.816 41.202 42.059 -0.069 0.000 0.896 63 L HN 0.344 nan 8.230 nan 0.000 0.432 64 D N 0.193 120.533 120.400 -0.100 0.000 2.097 64 D HA -0.178 4.462 4.640 -0.000 0.000 0.195 64 D C 2.087 178.349 176.300 -0.063 0.000 0.989 64 D CA 1.277 55.235 54.000 -0.071 0.000 0.827 64 D CB -0.104 40.654 40.800 -0.070 0.000 0.966 64 D HN 0.427 nan 8.370 nan 0.000 0.456 65 E N -0.355 119.793 120.200 -0.087 0.000 2.274 65 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 65 E C 1.869 178.459 176.600 -0.017 0.000 0.996 65 E CA 1.287 57.658 56.400 -0.049 0.000 0.840 65 E CB 0.050 29.719 29.700 -0.051 0.000 0.772 65 E HN 0.378 nan 8.360 nan 0.000 0.491 66 T N -3.939 110.597 114.554 -0.030 0.000 3.015 66 T HA 0.278 4.628 4.350 -0.000 0.000 0.250 66 T C 1.661 176.360 174.700 -0.002 0.000 1.057 66 T CA 0.431 62.535 62.100 0.006 0.000 1.066 66 T CB 0.741 69.621 68.868 0.022 0.000 0.959 66 T HN 0.230 nan 8.240 nan 0.000 0.488 67 G N 1.640 110.430 108.800 -0.018 0.000 2.176 67 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.253 67 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.253 67 G C 0.352 175.246 174.900 -0.010 0.000 0.979 67 G CA 0.025 45.117 45.100 -0.013 0.000 0.641 67 G HN 1.185 nan 8.290 nan 0.000 0.530 68 A N -0.164 122.650 122.820 -0.010 0.000 2.386 68 A HA 0.684 5.004 4.320 -0.000 0.000 0.248 68 A C 1.301 178.881 177.584 -0.008 0.000 1.082 68 A CA 1.189 53.225 52.037 -0.003 0.000 0.789 68 A CB 0.492 19.496 19.000 0.007 0.000 1.025 68 A HN 0.441 nan 8.150 nan 0.000 0.490 69 K N -0.150 120.249 120.400 -0.002 0.000 2.211 69 K HA 0.051 4.371 4.320 -0.000 0.000 0.201 69 K C 0.039 176.639 176.600 0.000 0.000 1.052 69 K CA 1.059 57.344 56.287 -0.003 0.000 0.973 69 K CB -0.040 32.459 32.500 -0.002 0.000 0.766 69 K HN 0.682 nan 8.250 nan 0.000 0.466 70 K N 0.160 120.564 120.400 0.007 0.000 2.533 70 K HA 0.249 4.569 4.320 -0.000 0.000 0.272 70 K C -1.233 175.381 176.600 0.023 0.000 0.985 70 K CA -0.905 55.390 56.287 0.014 0.000 0.876 70 K CB 2.523 35.029 32.500 0.011 0.000 1.452 70 K HN -0.085 nan 8.250 nan 0.000 0.439 71 V N -2.139 117.793 119.914 0.030 0.000 3.019 71 V HA 0.623 4.743 4.120 -0.000 0.000 0.317 71 V C -0.914 175.205 176.094 0.042 0.000 1.094 71 V CA -0.739 61.583 62.300 0.037 0.000 1.000 71 V CB 1.919 33.755 31.823 0.022 0.000 1.060 71 V HN 0.601 nan 8.190 nan 0.000 0.443 72 D N 0.922 121.351 120.400 0.047 0.000 2.299 72 D HA 0.729 5.369 4.640 -0.000 0.000 0.243 72 D C -0.697 175.600 176.300 -0.004 0.000 0.982 72 D CA -0.099 53.915 54.000 0.023 0.000 0.924 72 D CB 2.243 43.073 40.800 0.050 0.000 1.238 72 D HN 0.651 nan 8.370 nan 0.000 0.484 73 I N 0.683 121.234 120.570 -0.032 0.000 2.582 73 I HA 0.301 4.471 4.170 -0.000 0.000 0.292 73 I C -0.836 175.233 176.117 -0.080 0.000 1.066 73 I CA -0.998 60.271 61.300 -0.051 0.000 1.053 73 I CB 2.381 40.380 38.000 -0.002 0.000 1.241 73 I HN -0.100 nan 8.210 nan 0.000 0.421 74 V N 4.968 124.791 119.914 -0.152 0.000 2.378 74 V HA 0.745 4.865 4.120 -0.000 0.000 0.288 74 V C -0.009 176.020 176.094 -0.109 0.000 1.016 74 V CA -0.396 61.816 62.300 -0.146 0.000 0.840 74 V CB 1.448 33.114 31.823 -0.260 0.000 0.994 74 V HN 0.823 nan 8.190 nan 0.000 0.431 75 A N 3.649 126.506 122.820 0.062 0.000 2.386 75 A HA 0.749 5.069 4.320 -0.000 0.000 0.311 75 A C -0.935 176.820 177.584 0.287 0.000 1.068 75 A CA -0.581 51.561 52.037 0.176 0.000 0.743 75 A CB 1.291 20.366 19.000 0.126 0.000 1.258 75 A HN 0.931 nan 8.150 nan 0.000 0.429 76 H N 1.813 121.021 119.070 0.230 0.000 2.469 76 H HA 0.497 5.053 4.556 -0.000 0.000 0.342 76 H C 0.975 176.355 175.328 0.086 0.000 1.115 76 H CA 0.558 56.671 56.048 0.108 0.000 1.204 76 H CB 1.584 31.343 29.762 -0.006 0.000 1.492 76 H HN 1.106 nan 8.280 nan 0.000 0.499 77 S N 2.883 118.376 115.700 -0.346 0.000 4.108 77 S HA -0.407 4.063 4.470 -0.000 0.000 0.550 77 S C 1.732 176.290 174.600 -0.071 0.000 1.916 77 S CA 2.221 60.294 58.200 -0.211 0.000 4.207 77 S CB -0.873 62.173 63.200 -0.257 0.000 0.522 77 S HN 0.811 nan 8.310 nan 0.000 0.534 78 M N 2.341 121.907 119.600 -0.055 0.000 2.337 78 M HA 0.046 4.526 4.480 -0.000 0.000 0.261 78 M C 1.870 178.146 176.300 -0.040 0.000 1.067 78 M CA 2.515 57.782 55.300 -0.055 0.000 1.074 78 M CB -1.247 31.314 32.600 -0.064 0.000 1.395 78 M HN 0.607 nan 8.290 nan 0.000 0.431 79 G N -1.251 107.562 108.800 0.022 0.000 2.448 79 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.219 79 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.219 79 G C 1.488 176.426 174.900 0.064 0.000 1.127 79 G CA 0.727 45.867 45.100 0.066 0.000 0.766 79 G HN 0.625 nan 8.290 nan 0.000 0.552 80 G N 0.982 109.815 108.800 0.056 0.000 2.402 80 G HA2 0.084 4.044 3.960 -0.000 0.000 0.216 80 G HA3 0.084 4.044 3.960 -0.000 0.000 0.216 80 G C 2.013 176.948 174.900 0.059 0.000 1.162 80 G CA 1.379 46.522 45.100 0.072 0.000 0.777 80 G HN 0.581 nan 8.290 nan 0.000 0.539 81 A N 1.423 124.250 122.820 0.012 0.000 1.898 81 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 81 A C 2.282 179.885 177.584 0.031 0.000 1.181 81 A CA 1.850 53.890 52.037 0.006 0.000 0.620 81 A CB -0.417 18.554 19.000 -0.048 0.000 0.819 81 A HN 0.342 nan 8.150 nan 0.000 0.442 82 N N -0.065 118.618 118.700 -0.027 0.000 2.120 82 N HA -0.106 4.634 4.740 -0.000 0.000 0.188 82 N C 1.721 177.310 175.510 0.131 0.000 1.024 82 N CA 1.919 54.944 53.050 -0.042 0.000 0.852 82 N CB -0.984 37.373 38.487 -0.217 0.000 1.003 82 N HN 0.473 nan 8.380 nan 0.000 0.424 83 T N 1.970 116.609 114.554 0.141 0.000 2.708 83 T HA -0.011 4.339 4.350 -0.000 0.000 0.266 83 T C 2.150 177.009 174.700 0.265 0.000 1.037 83 T CA 0.697 62.931 62.100 0.224 0.000 1.146 83 T CB -0.299 68.676 68.868 0.179 0.000 0.865 83 T HN 0.125 nan 8.240 nan 0.000 0.435 84 L N -0.413 120.934 121.223 0.206 0.000 2.131 84 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 84 L C 2.330 179.301 176.870 0.168 0.000 1.092 84 L CA 1.329 56.275 54.840 0.177 0.000 0.759 84 L CB -0.472 41.658 42.059 0.119 0.000 0.903 84 L HN 0.307 nan 8.230 nan 0.000 0.435 85 Y N -0.638 119.704 120.300 0.070 0.000 2.200 85 Y HA -0.362 4.188 4.550 -0.000 0.000 0.290 85 Y C 2.644 178.603 175.900 0.097 0.000 1.137 85 Y CA 1.714 59.847 58.100 0.056 0.000 1.163 85 Y CB -0.409 38.068 38.460 0.029 0.000 0.988 85 Y HN 0.185 nan 8.280 nan 0.000 0.518 86 Y N 0.574 120.967 120.300 0.155 0.000 2.165 86 Y HA -0.289 4.261 4.550 -0.000 0.000 0.286 86 Y C 2.002 177.896 175.900 -0.011 0.000 1.155 86 Y CA 1.960 60.102 58.100 0.069 0.000 1.164 86 Y CB -0.780 37.743 38.460 0.105 0.000 0.978 86 Y HN 0.221 nan 8.280 nan 0.000 0.513 87 I N 0.137 120.602 120.570 -0.175 0.000 2.286 87 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 87 I C 2.620 178.629 176.117 -0.179 0.000 1.104 87 I CA 1.633 62.778 61.300 -0.258 0.000 1.397 87 I CB -0.418 37.546 38.000 -0.061 0.000 1.072 87 I HN 0.138 nan 8.210 nan 0.000 0.417 88 K N 1.178 121.502 120.400 -0.127 0.000 2.031 88 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 88 K C 1.455 177.934 176.600 -0.203 0.000 1.049 88 K CA 1.775 57.981 56.287 -0.134 0.000 0.939 88 K CB 0.029 32.473 32.500 -0.094 0.000 0.717 88 K HN 0.369 nan 8.250 nan 0.000 0.438 89 N N -0.648 117.845 118.700 -0.345 0.000 2.348 89 N HA 0.141 4.881 4.740 -0.000 0.000 0.183 89 N C 0.585 175.923 175.510 -0.286 0.000 1.094 89 N CA -0.289 52.525 53.050 -0.392 0.000 0.885 89 N CB 0.634 38.672 38.487 -0.748 0.000 1.065 89 N HN 0.003 nan 8.380 nan 0.000 0.472 90 L N 0.234 121.312 121.223 -0.241 0.000 2.719 90 L HA 0.235 4.575 4.340 -0.000 0.000 0.182 90 L C 0.522 177.319 176.870 -0.121 0.000 1.940 90 L CA -0.364 54.422 54.840 -0.090 0.000 2.839 90 L CB 0.047 42.173 42.059 0.112 0.000 2.949 90 L HN 0.126 nan 8.230 nan 0.000 0.669 91 D N -0.663 119.684 120.400 -0.089 0.000 2.462 91 D HA 0.041 4.681 4.640 -0.000 0.000 0.221 91 D C 1.160 177.262 176.300 -0.329 0.000 1.173 91 D CA 0.201 54.124 54.000 -0.128 0.000 0.831 91 D CB 0.395 41.199 40.800 0.007 0.000 1.001 91 D HN 0.534 nan 8.370 nan 0.000 0.499 92 G N 0.670 108.935 108.800 -0.892 0.000 2.744 92 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.211 92 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.211 92 G C 1.512 176.123 174.900 -0.482 0.000 1.143 92 G CA 0.345 44.720 45.100 -1.208 0.000 0.788 92 G HN 0.374 nan 8.290 nan 0.000 0.534 93 G N 1.579 110.186 108.800 -0.323 0.000 2.485 93 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.221 93 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.221 93 G C 1.323 176.158 174.900 -0.108 0.000 1.115 93 G CA 1.270 46.269 45.100 -0.169 0.000 0.751 93 G HN 0.635 nan 8.290 nan 0.000 0.567 94 N N -1.198 117.441 118.700 -0.102 0.000 2.299 94 N HA 0.143 4.883 4.740 -0.000 0.000 0.246 94 N C 0.753 176.239 175.510 -0.041 0.000 1.254 94 N CA -0.217 52.799 53.050 -0.057 0.000 0.879 94 N CB 0.351 38.812 38.487 -0.043 0.000 1.214 94 N HN 0.226 nan 8.380 nan 0.000 0.510 95 K N -0.114 120.258 120.400 -0.047 0.000 2.438 95 K HA 0.280 4.600 4.320 -0.000 0.000 0.206 95 K C -0.460 176.155 176.600 0.025 0.000 1.081 95 K CA 0.023 56.312 56.287 0.004 0.000 1.053 95 K CB 1.813 34.345 32.500 0.052 0.000 0.908 95 K HN -0.060 nan 8.250 nan 0.000 0.556 96 V N 0.603 120.512 119.914 -0.007 0.000 2.604 96 V HA 0.432 4.552 4.120 -0.000 0.000 0.305 96 V C 0.253 176.323 176.094 -0.039 0.000 1.043 96 V CA -0.480 61.818 62.300 -0.003 0.000 0.888 96 V CB 1.582 33.404 31.823 -0.003 0.000 0.995 96 V HN 0.174 nan 8.190 nan 0.000 0.429 97 A N 3.767 126.567 122.820 -0.034 0.000 2.106 97 A HA 0.395 4.715 4.320 -0.000 0.000 0.218 97 A C 0.661 178.195 177.584 -0.083 0.000 1.718 97 A CA 0.136 52.149 52.037 -0.040 0.000 0.768 97 A CB 0.079 19.079 19.000 0.000 0.000 1.321 97 A HN 0.679 nan 8.150 nan 0.000 0.567 98 N N 0.138 118.803 118.700 -0.058 0.000 2.400 98 N HA 0.516 5.256 4.740 -0.000 0.000 0.288 98 N C -1.462 173.975 175.510 -0.122 0.000 1.024 98 N CA -0.027 52.973 53.050 -0.083 0.000 0.894 98 N CB 2.124 40.610 38.487 -0.002 0.000 1.173 98 N HN 0.077 nan 8.380 nan 0.000 0.487 99 V N 2.000 121.785 119.914 -0.215 0.000 2.540 99 V HA 0.480 4.600 4.120 -0.000 0.000 0.302 99 V C -0.230 175.836 176.094 -0.046 0.000 1.035 99 V CA -0.743 61.455 62.300 -0.171 0.000 0.873 99 V CB 2.127 33.745 31.823 -0.342 0.000 0.992 99 V HN 0.311 nan 8.190 nan 0.000 0.428 100 V N 3.668 123.583 119.914 0.001 0.000 2.525 100 V HA 0.601 4.721 4.120 -0.000 0.000 0.299 100 V C 0.064 176.199 176.094 0.068 0.000 1.034 100 V CA -0.478 61.843 62.300 0.036 0.000 0.863 100 V CB 2.172 33.990 31.823 -0.008 0.000 0.999 100 V HN 1.010 nan 8.190 nan 0.000 0.423 101 T N 3.180 117.799 114.554 0.109 0.000 2.888 101 T HA 0.829 5.179 4.350 -0.000 0.000 0.284 101 T C -0.762 174.010 174.700 0.119 0.000 1.017 101 T CA -0.712 61.462 62.100 0.124 0.000 1.022 101 T CB 1.555 70.506 68.868 0.138 0.000 1.013 101 T HN 0.375 nan 8.240 nan 0.000 0.465 102 L N 2.527 123.837 121.223 0.146 0.000 2.318 102 L HA 0.612 4.952 4.340 -0.000 0.000 0.277 102 L C 1.209 178.176 176.870 0.162 0.000 1.008 102 L CA -0.932 54.003 54.840 0.158 0.000 0.846 102 L CB 1.147 43.322 42.059 0.195 0.000 1.220 102 L HN 1.165 nan 8.230 nan 0.000 0.423 103 G N 2.229 111.117 108.800 0.146 0.000 2.341 103 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.292 103 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.292 103 G C 0.575 175.508 174.900 0.056 0.000 1.021 103 G CA 0.204 45.384 45.100 0.134 0.000 0.905 103 G HN 0.930 nan 8.290 nan 0.000 0.508 104 G N -0.673 108.161 108.800 0.057 0.000 2.398 104 G HA2 0.601 4.560 3.960 -0.000 0.000 0.246 104 G HA3 0.601 4.560 3.960 -0.000 0.000 0.246 104 G C 0.753 175.628 174.900 -0.042 0.000 1.289 104 G CA 0.440 45.548 45.100 0.014 0.000 0.869 104 G HN 1.592 nan 8.290 nan 0.000 0.543 105 A N 3.063 125.844 122.820 -0.065 0.000 3.117 105 A HA 0.188 4.508 4.320 -0.000 0.000 0.255 105 A C 1.665 179.192 177.584 -0.096 0.000 1.583 105 A CA -0.510 51.459 52.037 -0.114 0.000 1.234 105 A CB -0.438 18.495 19.000 -0.112 0.000 1.076 105 A HN 0.635 nan 8.150 nan 0.000 0.653 106 N N 1.334 119.987 118.700 -0.079 0.000 2.069 106 N HA -0.185 4.555 4.740 -0.000 0.000 0.191 106 N C 1.373 176.844 175.510 -0.065 0.000 1.031 106 N CA 1.334 54.353 53.050 -0.051 0.000 0.852 106 N CB -0.249 38.215 38.487 -0.038 0.000 1.018 106 N HN 0.642 nan 8.380 nan 0.000 0.423 107 R N 0.750 121.185 120.500 -0.108 0.000 2.357 107 R HA 0.090 4.430 4.340 -0.000 0.000 0.202 107 R C 1.617 177.880 176.300 -0.061 0.000 1.047 107 R CA 0.157 56.206 56.100 -0.085 0.000 1.034 107 R CB -0.234 30.002 30.300 -0.107 0.000 0.875 107 R HN 0.281 nan 8.270 nan 0.000 0.473 108 L N -0.361 120.820 121.223 -0.070 0.000 2.465 108 L HA -0.058 4.282 4.340 -0.000 0.000 0.224 108 L C 1.304 178.166 176.870 -0.014 0.000 1.145 108 L CA 0.955 55.765 54.840 -0.050 0.000 0.834 108 L CB -0.049 41.969 42.059 -0.070 0.000 0.944 108 L HN 0.179 nan 8.230 nan 0.000 0.451 109 T N -2.967 111.589 114.554 0.003 0.000 3.138 109 T HA 0.078 4.428 4.350 -0.000 0.000 0.245 109 T C 0.630 175.351 174.700 0.034 0.000 0.982 109 T CA 0.435 62.567 62.100 0.053 0.000 1.134 109 T CB 0.847 69.771 68.868 0.092 0.000 1.032 109 T HN 0.168 nan 8.240 nan 0.000 0.442 110 T N -0.757 113.800 114.554 0.005 0.000 2.840 110 T HA 0.535 4.885 4.350 -0.000 0.000 0.317 110 T C -0.142 174.535 174.700 -0.038 0.000 1.401 110 T CA 0.004 62.097 62.100 -0.013 0.000 1.028 110 T CB 1.486 70.344 68.868 -0.018 0.000 1.317 110 T HN 0.134 nan 8.240 nan 0.000 0.495 111 G N 1.557 110.334 108.800 -0.038 0.000 3.277 111 G HA2 0.302 4.262 3.960 -0.000 0.000 0.243 111 G HA3 0.302 4.262 3.960 -0.000 0.000 0.243 111 G C 0.040 174.898 174.900 -0.070 0.000 1.107 111 G CA -0.187 44.886 45.100 -0.046 0.000 0.771 111 G HN 0.574 nan 8.290 nan 0.000 0.544 112 K N 0.461 120.808 120.400 -0.088 0.000 2.203 112 K HA 0.613 4.933 4.320 -0.000 0.000 0.251 112 K C -0.480 175.984 176.600 -0.226 0.000 0.944 112 K CA -0.767 55.450 56.287 -0.117 0.000 0.829 112 K CB 2.414 34.868 32.500 -0.076 0.000 1.125 112 K HN -0.014 nan 8.250 nan 0.000 0.430 113 A N 4.336 126.976 122.820 -0.300 0.000 2.805 113 A HA 0.194 4.514 4.320 -0.000 0.000 0.301 113 A C 0.120 177.510 177.584 -0.323 0.000 1.557 113 A CA -0.464 51.181 52.037 -0.653 0.000 1.254 113 A CB -0.827 17.870 19.000 -0.505 0.000 1.114 113 A HN 0.666 nan 8.150 nan 0.000 0.553 114 L N 4.032 125.133 121.223 -0.203 0.000 2.584 114 L HA 0.053 4.393 4.340 -0.000 0.000 0.272 114 L C -0.824 176.164 176.870 0.196 0.000 1.195 114 L CA -1.001 53.858 54.840 0.032 0.000 0.920 114 L CB 0.512 42.603 42.059 0.053 0.000 1.173 114 L HN 0.529 nan 8.230 nan 0.000 0.489 115 P HA -0.045 nan 4.420 nan 0.000 0.223 115 P C 0.805 178.149 177.300 0.074 0.000 1.151 115 P CA 1.183 64.351 63.100 0.115 0.000 0.787 115 P CB 0.407 32.143 31.700 0.060 0.000 0.788 116 G N -0.130 108.698 108.800 0.046 0.000 2.725 116 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.220 116 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.220 116 G C 0.406 175.298 174.900 -0.014 0.000 1.357 116 G CA 0.199 45.298 45.100 -0.001 0.000 0.866 116 G HN 0.293 nan 8.290 nan 0.000 0.548 117 T N -2.874 111.660 114.554 -0.032 0.000 3.129 117 T HA 0.358 4.708 4.350 -0.000 0.000 0.267 117 T C 0.303 174.990 174.700 -0.021 0.000 1.018 117 T CA 0.952 63.035 62.100 -0.028 0.000 0.903 117 T CB 0.507 69.351 68.868 -0.039 0.000 1.067 117 T HN 0.679 nan 8.240 nan 0.000 0.549 118 D N 3.639 124.029 120.400 -0.018 0.000 2.422 118 D HA 0.171 4.811 4.640 -0.000 0.000 0.227 118 D C -1.103 175.193 176.300 -0.006 0.000 1.190 118 D CA -2.148 51.844 54.000 -0.013 0.000 0.905 118 D CB 1.770 42.562 40.800 -0.013 0.000 1.034 118 D HN 0.107 nan 8.370 nan 0.000 0.507 119 P HA -0.108 nan 4.420 nan 0.000 0.226 119 P C 0.401 177.702 177.300 0.001 0.000 1.146 119 P CA 0.642 63.741 63.100 -0.002 0.000 0.773 119 P CB 0.517 32.215 31.700 -0.004 0.000 0.772 120 N N -0.582 118.118 118.700 -0.000 0.000 2.230 120 N HA 0.043 4.783 4.740 -0.000 0.000 0.202 120 N C 0.361 175.873 175.510 0.003 0.000 1.119 120 N CA 0.268 53.319 53.050 0.001 0.000 0.851 120 N CB 0.709 39.196 38.487 -0.001 0.000 0.990 120 N HN 0.363 nan 8.380 nan 0.000 0.497 121 Q N 0.752 120.554 119.800 0.004 0.000 2.597 121 Q HA 0.107 4.447 4.340 -0.000 0.000 0.227 121 Q C -1.571 174.433 176.000 0.007 0.000 0.803 121 Q CA -0.423 55.384 55.803 0.006 0.000 1.030 121 Q CB 0.988 29.727 28.738 0.002 0.000 1.559 121 Q HN -0.087 nan 8.270 nan 0.000 0.481 122 K N 3.057 123.468 120.400 0.018 0.000 2.258 122 K HA 0.331 4.651 4.320 -0.000 0.000 0.264 122 K C 0.160 176.771 176.600 0.020 0.000 1.007 122 K CA -0.205 56.101 56.287 0.031 0.000 0.941 122 K CB 0.756 33.288 32.500 0.054 0.000 0.966 122 K HN 0.513 nan 8.250 nan 0.000 0.480 123 I N 3.431 124.011 120.570 0.016 0.000 2.618 123 I HA -0.033 4.137 4.170 -0.000 0.000 0.284 123 I C 0.125 176.186 176.117 -0.093 0.000 1.146 123 I CA 0.085 61.329 61.300 -0.092 0.000 1.425 123 I CB 0.185 38.086 38.000 -0.165 0.000 1.383 123 I HN 0.249 nan 8.210 nan 0.000 0.562 124 L N 7.247 128.375 121.223 -0.159 0.000 2.307 124 L HA 0.423 4.763 4.340 -0.000 0.000 0.282 124 L C -0.964 175.805 176.870 -0.169 0.000 1.051 124 L CA -0.635 54.177 54.840 -0.047 0.000 0.804 124 L CB 0.846 42.904 42.059 -0.002 0.000 1.197 124 L HN 0.419 nan 8.230 nan 0.000 0.431 125 Y N 0.346 120.667 120.300 0.034 0.000 2.485 125 Y HA 0.484 5.034 4.550 -0.000 0.000 0.345 125 Y C 0.109 176.031 175.900 0.037 0.000 0.998 125 Y CA -0.843 57.279 58.100 0.037 0.000 1.059 125 Y CB 2.383 40.866 38.460 0.039 0.000 1.234 125 Y HN 0.343 nan 8.280 nan 0.000 0.461 126 T N 1.409 116.080 114.554 0.195 0.000 3.008 126 T HA 0.211 4.561 4.350 -0.000 0.000 0.328 126 T C -0.759 174.015 174.700 0.123 0.000 1.020 126 T CA -0.744 61.427 62.100 0.118 0.000 1.043 126 T CB 0.808 69.712 68.868 0.060 0.000 1.010 126 T HN 0.500 nan 8.240 nan 0.000 0.466 127 S N 4.162 119.942 115.700 0.133 0.000 2.423 127 S HA 0.555 5.025 4.470 -0.000 0.000 0.317 127 S C 0.023 174.679 174.600 0.093 0.000 1.065 127 S CA -0.699 57.599 58.200 0.163 0.000 1.111 127 S CB -0.346 62.986 63.200 0.220 0.000 0.968 127 S HN 0.559 nan 8.310 nan 0.000 0.474 128 I N 6.723 127.316 120.570 0.038 0.000 2.353 128 I HA 0.464 4.634 4.170 -0.000 0.000 0.293 128 I C -0.702 175.407 176.117 -0.013 0.000 0.992 128 I CA -0.882 60.349 61.300 -0.116 0.000 1.268 128 I CB 0.862 38.816 38.000 -0.076 0.000 1.387 128 I HN 0.662 nan 8.210 nan 0.000 0.478 129 Y N 2.852 123.142 120.300 -0.016 0.000 2.597 129 Y HA 0.714 5.264 4.550 -0.000 0.000 0.340 129 Y C -0.678 175.195 175.900 -0.044 0.000 1.097 129 Y CA -1.315 56.776 58.100 -0.014 0.000 1.037 129 Y CB 1.351 39.803 38.460 -0.015 0.000 1.305 129 Y HN 0.393 nan 8.280 nan 0.000 0.463 130 S N 0.309 116.100 115.700 0.153 0.000 2.482 130 S HA 0.386 4.856 4.470 -0.000 0.000 0.303 130 S C 0.689 175.353 174.600 0.106 0.000 1.091 130 S CA -0.101 58.133 58.200 0.057 0.000 1.057 130 S CB 1.132 64.360 63.200 0.046 0.000 1.031 130 S HN 1.064 nan 8.310 nan 0.000 0.485 131 S N 3.511 119.251 115.700 0.067 0.000 2.474 131 S HA -0.002 4.468 4.470 -0.000 0.000 0.235 131 S C 1.510 176.182 174.600 0.121 0.000 0.997 131 S CA 0.695 58.973 58.200 0.129 0.000 0.949 131 S CB -0.342 63.000 63.200 0.236 0.000 0.766 131 S HN 0.877 nan 8.310 nan 0.000 0.517 132 A N 0.956 123.841 122.820 0.110 0.000 2.238 132 A HA 0.193 4.513 4.320 -0.000 0.000 0.210 132 A C 0.855 178.490 177.584 0.084 0.000 1.179 132 A CA 0.039 52.132 52.037 0.093 0.000 0.827 132 A CB -0.249 18.805 19.000 0.091 0.000 0.856 132 A HN 0.441 nan 8.150 nan 0.000 0.488 133 D N 0.728 121.184 120.400 0.093 0.000 2.363 133 D HA 0.100 4.740 4.640 -0.000 0.000 0.263 133 D C 0.768 177.092 176.300 0.041 0.000 1.258 133 D CA 0.103 54.161 54.000 0.097 0.000 0.907 133 D CB 0.465 41.343 40.800 0.130 0.000 1.107 133 D HN 0.147 nan 8.370 nan 0.000 0.495 134 M N 4.108 123.720 119.600 0.020 0.000 2.495 134 M HA 0.014 4.494 4.480 -0.000 0.000 0.237 134 M C 1.065 177.317 176.300 -0.079 0.000 1.131 134 M CA -0.049 55.243 55.300 -0.014 0.000 1.032 134 M CB 0.268 32.869 32.600 0.001 0.000 1.513 134 M HN 0.460 nan 8.290 nan 0.000 0.488 135 I N -0.681 119.784 120.570 -0.176 0.000 2.810 135 I HA 0.104 4.274 4.170 -0.000 0.000 0.262 135 I C 0.725 176.653 176.117 -0.314 0.000 1.131 135 I CA 0.723 61.818 61.300 -0.341 0.000 1.453 135 I CB 0.012 37.539 38.000 -0.788 0.000 1.161 135 I HN -0.154 nan 8.210 nan 0.000 0.444 136 V N 3.055 122.810 119.914 -0.264 0.000 2.376 136 V HA 0.323 4.443 4.120 -0.000 0.000 0.287 136 V C 0.153 176.177 176.094 -0.118 0.000 1.015 136 V CA -0.551 61.640 62.300 -0.181 0.000 0.834 136 V CB 1.450 33.189 31.823 -0.139 0.000 1.001 136 V HN 0.129 nan 8.190 nan 0.000 0.428 137 M N 3.772 123.298 119.600 -0.124 0.000 2.251 137 M HA 0.134 4.614 4.480 -0.000 0.000 0.343 137 M C 1.287 177.494 176.300 -0.156 0.000 1.245 137 M CA 0.055 55.314 55.300 -0.068 0.000 1.061 137 M CB 0.129 32.757 32.600 0.046 0.000 1.723 137 M HN 0.538 nan 8.290 nan 0.000 0.449 138 N N 1.584 120.223 118.700 -0.100 0.000 2.272 138 N HA -0.203 4.537 4.740 -0.000 0.000 0.185 138 N C 1.350 176.647 175.510 -0.356 0.000 1.014 138 N CA 1.466 54.352 53.050 -0.274 0.000 0.870 138 N CB -0.560 37.784 38.487 -0.238 0.000 0.975 138 N HN 0.799 nan 8.380 nan 0.000 0.433 139 Y N 0.048 120.213 120.300 -0.225 0.000 2.333 139 Y HA 0.058 4.608 4.550 -0.000 0.000 0.290 139 Y C 1.829 177.626 175.900 -0.171 0.000 1.144 139 Y CA 0.795 58.779 58.100 -0.193 0.000 1.228 139 Y CB -0.687 37.702 38.460 -0.118 0.000 0.985 139 Y HN -0.056 nan 8.280 nan 0.000 0.542 140 L N -0.259 120.450 121.223 -0.856 0.000 2.313 140 L HA -0.074 4.266 4.340 -0.000 0.000 0.214 140 L C 2.206 178.874 176.870 -0.337 0.000 1.119 140 L CA 1.042 55.475 54.840 -0.679 0.000 0.809 140 L CB -0.379 41.282 42.059 -0.663 0.000 0.933 140 L HN 0.227 nan 8.230 nan 0.000 0.449 141 S N -1.035 114.476 115.700 -0.315 0.000 2.439 141 S HA 0.081 4.551 4.470 -0.000 0.000 0.224 141 S C 0.825 175.332 174.600 -0.154 0.000 1.029 141 S CA 0.090 58.178 58.200 -0.186 0.000 0.946 141 S CB 0.030 63.158 63.200 -0.121 0.000 0.797 141 S HN 0.306 nan 8.310 nan 0.000 0.504 142 R N 1.412 121.739 120.500 -0.288 0.000 2.449 142 R HA 0.302 4.642 4.340 -0.000 0.000 0.296 142 R C -0.854 175.404 176.300 -0.070 0.000 1.047 142 R CA 0.338 56.353 56.100 -0.142 0.000 1.018 142 R CB 0.172 30.365 30.300 -0.179 0.000 0.962 142 R HN 0.249 nan 8.270 nan 0.000 0.428 143 L N 2.958 124.159 121.223 -0.036 0.000 2.341 143 L HA 0.265 4.605 4.340 -0.000 0.000 0.278 143 L C -0.434 176.395 176.870 -0.067 0.000 1.005 143 L CA -1.110 53.679 54.840 -0.085 0.000 0.818 143 L CB 1.944 43.899 42.059 -0.173 0.000 1.259 143 L HN 0.449 nan 8.230 nan 0.000 0.418 144 D N 2.607 122.967 120.400 -0.067 0.000 2.434 144 D HA 0.301 4.941 4.640 -0.000 0.000 0.252 144 D C 1.069 177.335 176.300 -0.056 0.000 1.185 144 D CA 1.270 55.244 54.000 -0.043 0.000 0.886 144 D CB 1.299 42.078 40.800 -0.036 0.000 1.148 144 D HN 0.838 nan 8.370 nan 0.000 0.483 145 G N 1.232 110.018 108.800 -0.023 0.000 2.234 145 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.235 145 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.235 145 G C 0.531 175.439 174.900 0.013 0.000 0.997 145 G CA 0.156 45.251 45.100 -0.009 0.000 0.623 145 G HN 0.849 nan 8.290 nan 0.000 0.514 146 A N 0.054 122.872 122.820 -0.004 0.000 2.257 146 A HA 0.771 5.091 4.320 -0.000 0.000 0.289 146 A C 0.729 178.362 177.584 0.082 0.000 1.095 146 A CA 0.382 52.453 52.037 0.058 0.000 0.836 146 A CB 0.409 19.423 19.000 0.023 0.000 1.111 146 A HN 0.768 nan 8.150 nan 0.000 0.497 147 R N 1.711 122.275 120.500 0.107 0.000 2.272 147 R HA 0.084 4.424 4.340 -0.000 0.000 0.334 147 R C -1.114 175.235 176.300 0.082 0.000 1.117 147 R CA -0.260 55.888 56.100 0.080 0.000 0.966 147 R CB -0.275 30.067 30.300 0.071 0.000 1.049 147 R HN 0.695 nan 8.270 nan 0.000 0.477 148 N N 3.915 122.671 118.700 0.093 0.000 2.414 148 N HA 0.132 4.872 4.740 -0.000 0.000 0.256 148 N C -1.012 174.487 175.510 -0.018 0.000 1.029 148 N CA -0.197 52.942 53.050 0.148 0.000 0.948 148 N CB 2.064 40.719 38.487 0.279 0.000 1.102 148 N HN 0.246 nan 8.380 nan 0.000 0.496 149 V N 2.590 122.353 119.914 -0.253 0.000 2.313 149 V HA 0.156 4.276 4.120 -0.000 0.000 0.278 149 V C 0.246 175.865 176.094 -0.792 0.000 1.017 149 V CA -0.796 61.286 62.300 -0.364 0.000 0.823 149 V CB 1.226 32.914 31.823 -0.225 0.000 1.010 149 V HN 0.528 nan 8.190 nan 0.000 0.443 150 Q N 5.464 124.901 119.800 -0.606 0.000 2.294 150 Q HA 0.628 4.968 4.340 -0.000 0.000 0.257 150 Q C -0.564 175.166 176.000 -0.451 0.000 0.955 150 Q CA 0.012 55.463 55.803 -0.588 0.000 0.936 150 Q CB 1.134 29.790 28.738 -0.137 0.000 1.188 150 Q HN 0.826 nan 8.270 nan 0.000 0.420 151 I N -0.369 119.920 120.570 -0.469 0.000 3.264 151 I HA 0.705 4.875 4.170 -0.000 0.000 0.309 151 I C -0.916 174.883 176.117 -0.530 0.000 1.099 151 I CA -1.259 59.814 61.300 -0.378 0.000 0.989 151 I CB 2.072 39.959 38.000 -0.189 0.000 1.250 151 I HN 0.660 nan 8.210 nan 0.000 0.478 152 H N -0.713 118.357 119.070 0.001 0.000 2.949 152 H HA 0.673 5.229 4.556 -0.000 0.000 0.356 152 H C 0.566 175.906 175.328 0.019 0.000 1.212 152 H CA 0.102 56.163 56.048 0.021 0.000 1.136 152 H CB 1.765 31.540 29.762 0.022 0.000 1.869 152 H HN 1.021 nan 8.280 nan 0.000 0.556 153 G N -0.341 108.559 108.800 0.167 0.000 3.078 153 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.227 153 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.227 153 G C 0.144 175.085 174.900 0.068 0.000 1.306 153 G CA 0.381 45.538 45.100 0.096 0.000 0.841 153 G HN 0.591 nan 8.290 nan 0.000 0.530 154 V N 2.765 122.711 119.914 0.054 0.000 2.694 154 V HA 0.442 4.562 4.120 -0.000 0.000 0.306 154 V C 1.567 177.696 176.094 0.058 0.000 1.054 154 V CA 0.745 63.068 62.300 0.039 0.000 1.161 154 V CB 0.821 32.651 31.823 0.013 0.000 0.916 154 V HN 0.963 nan 8.190 nan 0.000 0.490 155 G N 1.365 110.202 108.800 0.061 0.000 2.535 155 G HA2 0.298 4.258 3.960 -0.000 0.000 0.303 155 G HA3 0.298 4.258 3.960 -0.000 0.000 0.303 155 G C 0.622 175.597 174.900 0.125 0.000 1.237 155 G CA -0.228 44.927 45.100 0.092 0.000 0.986 155 G HN 0.858 nan 8.290 nan 0.000 0.494 156 H N -0.585 118.522 119.070 0.061 0.000 2.387 156 H HA -0.018 4.538 4.556 -0.000 0.000 0.299 156 H C 2.249 177.666 175.328 0.149 0.000 1.099 156 H CA 1.861 57.966 56.048 0.095 0.000 1.315 156 H CB 0.024 29.820 29.762 0.056 0.000 1.380 156 H HN 0.305 nan 8.280 nan 0.000 0.513 157 I N -0.993 119.612 120.570 0.057 0.000 2.703 157 I HA -0.010 4.160 4.170 -0.000 0.000 0.259 157 I C 2.650 178.729 176.117 -0.064 0.000 1.151 157 I CA 0.732 62.009 61.300 -0.038 0.000 1.470 157 I CB -0.344 37.679 38.000 0.039 0.000 1.112 157 I HN 0.380 nan 8.210 nan 0.000 0.437 158 G N 1.529 110.330 108.800 0.002 0.000 2.462 158 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.220 158 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.220 158 G C 1.688 176.551 174.900 -0.062 0.000 1.121 158 G CA 0.459 45.563 45.100 0.006 0.000 0.758 158 G HN 0.282 nan 8.290 nan 0.000 0.559 159 L N -0.274 120.891 121.223 -0.096 0.000 2.261 159 L HA -0.032 4.308 4.340 -0.000 0.000 0.216 159 L C 2.598 179.302 176.870 -0.276 0.000 1.114 159 L CA 0.524 55.284 54.840 -0.133 0.000 0.777 159 L CB -0.244 41.780 42.059 -0.058 0.000 0.910 159 L HN 0.239 nan 8.230 nan 0.000 0.440 160 L N -1.950 119.003 121.223 -0.451 0.000 2.446 160 L HA -0.063 4.277 4.340 -0.000 0.000 0.219 160 L C 0.077 176.438 176.870 -0.847 0.000 1.116 160 L CA 0.376 54.772 54.840 -0.739 0.000 0.844 160 L CB 0.118 41.558 42.059 -1.031 0.000 0.970 160 L HN 0.176 nan 8.230 nan 0.000 0.457 161 Y N -0.841 119.376 120.300 -0.138 0.000 2.490 161 Y HA 0.363 4.913 4.550 -0.000 0.000 0.346 161 Y C -0.023 175.822 175.900 -0.091 0.000 1.023 161 Y CA -0.665 57.374 58.100 -0.100 0.000 1.142 161 Y CB 1.157 39.570 38.460 -0.079 0.000 1.126 161 Y HN -0.207 nan 8.280 nan 0.000 0.647 162 S N -0.393 115.288 115.700 -0.032 0.000 2.557 162 S HA 0.356 4.826 4.470 -0.000 0.000 0.291 162 S C 0.954 175.486 174.600 -0.113 0.000 1.116 162 S CA -0.130 58.039 58.200 -0.051 0.000 0.992 162 S CB 1.697 64.859 63.200 -0.065 0.000 1.028 162 S HN 0.422 nan 8.310 nan 0.000 0.484 163 S N 3.114 118.765 115.700 -0.080 0.000 2.356 163 S HA -0.164 4.306 4.470 -0.000 0.000 0.223 163 S C 1.752 176.271 174.600 -0.134 0.000 1.032 163 S CA 2.007 60.142 58.200 -0.109 0.000 1.005 163 S CB -0.543 62.637 63.200 -0.033 0.000 0.867 163 S HN 0.847 nan 8.310 nan 0.000 0.449 164 Q N 0.011 119.760 119.800 -0.084 0.000 2.084 164 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 164 Q C 2.041 177.976 176.000 -0.108 0.000 0.978 164 Q CA 1.905 57.665 55.803 -0.072 0.000 0.844 164 Q CB -0.155 28.558 28.738 -0.042 0.000 0.898 164 Q HN 0.510 nan 8.270 nan 0.000 0.426 165 V N 1.573 121.409 119.914 -0.130 0.000 2.358 165 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 165 V C 1.925 177.889 176.094 -0.217 0.000 1.047 165 V CA 1.819 64.032 62.300 -0.145 0.000 1.035 165 V CB -0.724 31.018 31.823 -0.135 0.000 0.658 165 V HN 0.435 nan 8.190 nan 0.000 0.452 166 N N 0.490 118.974 118.700 -0.360 0.000 2.094 166 N HA -0.155 4.585 4.740 -0.000 0.000 0.191 166 N C 2.090 177.301 175.510 -0.499 0.000 1.023 166 N CA 1.898 54.521 53.050 -0.712 0.000 0.857 166 N CB -0.547 37.094 38.487 -1.410 0.000 1.013 166 N HN 0.401 nan 8.380 nan 0.000 0.426 167 S N 0.863 116.405 115.700 -0.263 0.000 2.383 167 S HA -0.002 4.468 4.470 -0.000 0.000 0.229 167 S C 2.076 176.680 174.600 0.006 0.000 1.030 167 S CA 0.656 58.847 58.200 -0.015 0.000 1.002 167 S CB -0.196 63.009 63.200 0.008 0.000 0.829 167 S HN 0.267 nan 8.310 nan 0.000 0.467 168 L N 0.280 121.473 121.223 -0.050 0.000 2.109 168 L HA -0.063 4.277 4.340 -0.000 0.000 0.207 168 L C 2.067 178.923 176.870 -0.023 0.000 1.086 168 L CA 0.658 55.480 54.840 -0.030 0.000 0.760 168 L CB -0.501 41.525 42.059 -0.056 0.000 0.910 168 L HN 0.254 nan 8.230 nan 0.000 0.437 169 I N 0.226 120.758 120.570 -0.063 0.000 2.226 169 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 169 I C 2.573 178.662 176.117 -0.046 0.000 1.100 169 I CA 1.437 62.693 61.300 -0.073 0.000 1.374 169 I CB -0.568 37.356 38.000 -0.127 0.000 1.057 169 I HN 0.182 nan 8.210 nan 0.000 0.413 170 K N 0.743 121.169 120.400 0.042 0.000 2.026 170 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 170 K C 1.983 178.693 176.600 0.184 0.000 1.048 170 K CA 1.649 58.015 56.287 0.132 0.000 0.929 170 K CB -0.094 32.593 32.500 0.311 0.000 0.713 170 K HN 0.360 nan 8.250 nan 0.000 0.439 171 E N -0.439 119.840 120.200 0.131 0.000 2.058 171 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 171 E C 2.078 178.741 176.600 0.105 0.000 0.997 171 E CA 1.206 57.677 56.400 0.118 0.000 0.801 171 E CB -0.280 29.466 29.700 0.077 0.000 0.746 171 E HN 0.568 nan 8.360 nan 0.000 0.450 172 G N 1.538 110.379 108.800 0.068 0.000 2.446 172 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 172 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 172 G C 1.573 176.518 174.900 0.075 0.000 1.168 172 G CA 0.481 45.613 45.100 0.054 0.000 0.771 172 G HN 0.097 nan 8.290 nan 0.000 0.551 173 L N 0.454 121.726 121.223 0.083 0.000 2.362 173 L HA 0.023 4.363 4.340 -0.000 0.000 0.219 173 L C 1.613 178.677 176.870 0.323 0.000 1.134 173 L CA 0.408 55.341 54.840 0.156 0.000 0.807 173 L CB -0.202 41.866 42.059 0.015 0.000 0.927 173 L HN 0.140 nan 8.230 nan 0.000 0.447 174 N N 0.293 119.169 118.700 0.294 0.000 2.276 174 N HA 0.093 4.833 4.740 -0.000 0.000 0.212 174 N C 1.081 176.683 175.510 0.154 0.000 1.127 174 N CA 0.790 53.998 53.050 0.264 0.000 0.834 174 N CB 0.813 39.450 38.487 0.251 0.000 1.014 174 N HN 0.326 nan 8.380 nan 0.000 0.491 175 G N -0.182 108.693 108.800 0.126 0.000 2.137 175 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.237 175 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.237 175 G C 0.800 175.740 174.900 0.068 0.000 1.002 175 G CA 0.108 45.256 45.100 0.080 0.000 0.702 175 G HN 0.451 nan 8.290 nan 0.000 0.515 176 G N -0.200 108.645 108.800 0.075 0.000 3.314 176 G HA2 0.554 4.514 3.960 -0.000 0.000 0.238 176 G HA3 0.554 4.514 3.960 -0.000 0.000 0.238 176 G C 0.929 175.864 174.900 0.058 0.000 1.184 176 G CA 0.950 46.089 45.100 0.065 0.000 0.806 176 G HN 1.033 nan 8.290 nan 0.000 0.536 177 G N -0.921 107.914 108.800 0.057 0.000 2.510 177 G HA2 0.531 4.491 3.960 -0.000 0.000 0.280 177 G HA3 0.531 4.491 3.960 -0.000 0.000 0.280 177 G C -0.499 174.447 174.900 0.077 0.000 1.386 177 G CA -0.448 44.693 45.100 0.068 0.000 1.047 177 G HN 0.373 nan 8.290 nan 0.000 0.527 178 Q N -1.398 118.468 119.800 0.110 0.000 2.462 178 Q HA 0.418 4.758 4.340 -0.000 0.000 0.285 178 Q C -2.046 174.045 176.000 0.152 0.000 1.035 178 Q CA -0.887 54.979 55.803 0.106 0.000 0.799 178 Q CB 2.223 31.011 28.738 0.084 0.000 1.452 178 Q HN 0.525 nan 8.270 nan 0.000 0.404 179 N N 0.841 119.611 118.700 0.117 0.000 2.812 179 N HA 0.083 4.823 4.740 -0.000 0.000 0.262 179 N C -0.799 174.754 175.510 0.072 0.000 1.241 179 N CA 0.140 53.264 53.050 0.123 0.000 0.854 179 N CB 1.546 40.138 38.487 0.175 0.000 1.506 179 N HN 0.724 nan 8.380 nan 0.000 0.576 180 T N -0.905 113.679 114.554 0.049 0.000 3.144 180 T HA 0.255 4.605 4.350 -0.000 0.000 0.249 180 T C 0.555 175.270 174.700 0.025 0.000 1.089 180 T CA 0.048 62.169 62.100 0.034 0.000 0.989 180 T CB -0.225 68.659 68.868 0.027 0.000 0.992 180 T HN 0.351 nan 8.240 nan 0.000 0.540 181 N N 0.000 118.716 118.700 0.026 0.000 1.763 181 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 181 N CA 0.000 53.060 53.050 0.017 0.000 0.885 181 N CB 0.000 38.492 38.487 0.009 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667