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 2r8z_1_C DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKGQS I 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.887 176.870 0.029 0.000 1.165 8 L CA 0.000 54.852 54.840 0.021 0.000 0.813 8 L CB 0.000 42.066 42.059 0.012 0.000 0.961 9 A N 1.516 124.352 122.820 0.026 0.000 2.401 9 A HA 0.907 5.227 4.320 -0.000 0.000 0.259 9 A C 0.665 178.270 177.584 0.036 0.000 1.103 9 A CA 0.379 52.435 52.037 0.032 0.000 0.789 9 A CB 0.422 19.435 19.000 0.022 0.000 1.035 9 A HN 2.615 nan 8.150 nan 0.000 0.491 10 T N -1.918 112.669 114.554 0.055 0.000 2.887 10 T HA 0.338 4.688 4.350 -0.000 0.000 0.292 10 T C 0.889 175.612 174.700 0.039 0.000 1.087 10 T CA -0.023 62.118 62.100 0.068 0.000 1.009 10 T CB 0.655 69.604 68.868 0.134 0.000 1.203 10 T HN 1.425 nan 8.240 nan 0.000 0.518 11 C N -0.228 119.052 119.300 -0.033 0.000 2.511 11 C HA 0.254 4.713 4.460 -0.000 0.000 0.277 11 C C 1.410 176.211 174.990 -0.316 0.000 1.451 11 C CA -0.217 58.681 59.018 -0.198 0.000 1.735 11 C CB -2.461 25.094 27.740 -0.310 0.000 1.704 11 C HN 0.795 nan 8.230 nan 0.000 0.571 12 Y N 1.694 122.027 120.300 0.056 0.000 2.467 12 Y HA 0.486 5.035 4.550 -0.001 0.000 0.250 12 Y C 1.516 177.460 175.900 0.073 0.000 1.155 12 Y CA 0.682 58.824 58.100 0.071 0.000 1.249 12 Y CB 0.116 38.641 38.460 0.108 0.000 1.146 12 Y HN 0.598 nan 8.280 nan 0.000 0.524 13 G N 0.070 108.975 108.800 0.176 0.000 2.392 13 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.677 13 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.677 13 G C -3.261 171.719 174.900 0.134 0.000 1.334 13 G CA -1.592 43.588 45.100 0.134 0.000 0.961 13 G HN -0.226 nan 8.290 nan 0.000 0.616 14 P HA 0.456 nan 4.420 nan 0.000 0.271 14 P C 0.312 177.682 177.300 0.116 0.000 1.218 14 P CA -0.172 62.980 63.100 0.087 0.000 0.780 14 P CB 1.309 33.047 31.700 0.063 0.000 0.901 15 V N -0.384 119.583 119.914 0.089 0.000 2.960 15 V HA 0.758 4.877 4.120 -0.000 0.000 0.315 15 V C 0.013 176.141 176.094 0.057 0.000 1.087 15 V CA -1.005 61.350 62.300 0.091 0.000 0.982 15 V CB 1.652 33.475 31.823 0.001 0.000 1.039 15 V HN 0.606 nan 8.190 nan 0.000 0.437 16 S N 2.075 117.814 115.700 0.065 0.000 2.593 16 S HA 0.581 5.050 4.470 -0.000 0.000 0.269 16 S C 1.346 175.961 174.600 0.025 0.000 1.334 16 S CA 0.069 58.297 58.200 0.047 0.000 1.015 16 S CB 1.202 64.437 63.200 0.057 0.000 0.912 16 S HN 1.957 nan 8.310 nan 0.000 0.541 17 A N 0.944 123.777 122.820 0.022 0.000 1.933 17 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 17 A C 1.812 179.404 177.584 0.013 0.000 1.175 17 A CA 1.894 53.939 52.037 0.014 0.000 0.628 17 A CB -1.268 17.741 19.000 0.015 0.000 0.814 17 A HN 0.967 nan 8.150 nan 0.000 0.444 18 D N -0.438 119.974 120.400 0.021 0.000 2.097 18 D HA -0.122 4.518 4.640 -0.000 0.000 0.195 18 D C 1.849 178.161 176.300 0.019 0.000 0.989 18 D CA 1.538 55.552 54.000 0.023 0.000 0.827 18 D CB -0.148 40.672 40.800 0.033 0.000 0.966 18 D HN 0.133 nan 8.370 nan 0.000 0.456 19 V N 0.269 120.195 119.914 0.019 0.000 2.287 19 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 19 V C 2.483 178.550 176.094 -0.044 0.000 1.053 19 V CA 1.842 64.138 62.300 -0.006 0.000 1.027 19 V CB -0.493 31.321 31.823 -0.014 0.000 0.646 19 V HN 0.270 nan 8.190 nan 0.000 0.447 20 M N 0.235 119.811 119.600 -0.041 0.000 2.213 20 M HA -0.050 4.429 4.480 -0.000 0.000 0.263 20 M C 1.991 178.278 176.300 -0.022 0.000 1.062 20 M CA 1.970 57.245 55.300 -0.041 0.000 1.105 20 M CB -0.568 32.016 32.600 -0.027 0.000 1.385 20 M HN 0.286 nan 8.290 nan 0.000 0.417 21 A N -0.423 122.392 122.820 -0.009 0.000 1.930 21 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 21 A C 2.135 179.719 177.584 0.000 0.000 1.175 21 A CA 1.700 53.736 52.037 -0.001 0.000 0.627 21 A CB -0.525 18.478 19.000 0.005 0.000 0.815 21 A HN 0.534 nan 8.150 nan 0.000 0.443 22 K N -0.224 120.177 120.400 0.002 0.000 2.026 22 K HA -0.051 4.268 4.320 -0.000 0.000 0.208 22 K C 2.260 178.860 176.600 -0.000 0.000 1.048 22 K CA 1.189 57.480 56.287 0.007 0.000 0.929 22 K CB -0.318 32.193 32.500 0.018 0.000 0.713 22 K HN 0.418 nan 8.250 nan 0.000 0.439 23 A N 1.488 124.298 122.820 -0.018 0.000 2.015 23 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 23 A C 2.055 179.630 177.584 -0.015 0.000 1.163 23 A CA 1.255 53.276 52.037 -0.026 0.000 0.646 23 A CB -0.308 18.655 19.000 -0.061 0.000 0.806 23 A HN 0.240 nan 8.150 nan 0.000 0.448 24 E N 0.707 120.900 120.200 -0.012 0.000 2.153 24 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 24 E C 0.714 177.313 176.600 -0.002 0.000 0.988 24 E CA 0.972 57.368 56.400 -0.006 0.000 0.811 24 E CB -0.210 29.487 29.700 -0.005 0.000 0.746 24 E HN 0.595 nan 8.360 nan 0.000 0.466 25 N N 0.452 119.153 118.700 0.001 0.000 2.270 25 N HA 0.033 4.773 4.740 -0.000 0.000 0.198 25 N C -0.024 175.489 175.510 0.006 0.000 1.117 25 N CA -0.051 53.001 53.050 0.004 0.000 0.845 25 N CB 0.625 39.116 38.487 0.006 0.000 0.980 25 N HN 0.101 nan 8.380 nan 0.000 0.486 26 I N 1.634 122.207 120.570 0.006 0.000 2.436 26 I HA 0.088 4.258 4.170 -0.000 0.000 0.289 26 I C 1.420 177.540 176.117 0.006 0.000 1.083 26 I CA 0.236 61.543 61.300 0.010 0.000 1.372 26 I CB 0.883 38.890 38.000 0.012 0.000 1.408 26 I HN -0.103 nan 8.210 nan 0.000 0.516 27 R N 4.435 124.939 120.500 0.005 0.000 2.307 27 R HA 0.281 4.621 4.340 -0.000 0.000 0.200 27 R C -0.306 175.991 176.300 -0.005 0.000 0.893 27 R CA -0.113 55.986 56.100 -0.002 0.000 1.042 27 R CB 0.607 30.902 30.300 -0.007 0.000 1.059 27 R HN 0.424 nan 8.270 nan 0.000 0.530 28 L N 1.050 122.275 121.223 0.004 0.000 2.438 28 L HA 0.463 4.802 4.340 -0.000 0.000 0.270 28 L C -1.680 175.203 176.870 0.023 0.000 0.972 28 L CA -1.008 53.833 54.840 0.003 0.000 0.831 28 L CB 1.928 43.982 42.059 -0.008 0.000 1.273 28 L HN -0.166 nan 8.230 nan 0.000 0.405 29 L N 6.385 127.615 121.223 0.012 0.000 2.298 29 L HA 0.651 4.991 4.340 -0.000 0.000 0.284 29 L C -1.092 175.770 176.870 -0.014 0.000 1.013 29 L CA -0.068 54.775 54.840 0.005 0.000 0.824 29 L CB 1.070 43.128 42.059 -0.002 0.000 1.221 29 L HN 0.566 nan 8.230 nan 0.000 0.418 30 I N 6.119 126.661 120.570 -0.046 0.000 2.377 30 I HA 0.398 4.568 4.170 -0.000 0.000 0.293 30 I C -0.695 175.185 176.117 -0.396 0.000 0.987 30 I CA -0.578 60.641 61.300 -0.136 0.000 1.185 30 I CB 1.427 39.410 38.000 -0.029 0.000 1.341 30 I HN 0.460 nan 8.210 nan 0.000 0.455 31 L N 4.637 125.678 121.223 -0.303 0.000 2.346 31 L HA 0.462 4.801 4.340 -0.000 0.000 0.276 31 L C -0.305 176.407 176.870 -0.264 0.000 1.006 31 L CA -0.825 53.834 54.840 -0.301 0.000 0.817 31 L CB 1.815 43.812 42.059 -0.102 0.000 1.272 31 L HN 0.495 nan 8.230 nan 0.000 0.421 32 D N 0.927 121.178 120.400 -0.249 0.000 2.357 32 D HA 0.173 4.812 4.640 -0.000 0.000 0.242 32 D C 0.444 176.765 176.300 0.036 0.000 1.153 32 D CA -0.143 53.844 54.000 -0.022 0.000 0.918 32 D CB 1.814 42.656 40.800 0.069 0.000 1.181 32 D HN 0.174 nan 8.370 nan 0.000 0.435 33 V N 1.295 121.260 119.914 0.085 0.000 2.423 33 V HA -0.001 4.119 4.120 -0.000 0.000 0.233 33 V C 0.340 176.482 176.094 0.080 0.000 1.067 33 V CA 0.698 63.071 62.300 0.121 0.000 1.073 33 V CB -0.339 31.582 31.823 0.164 0.000 0.715 33 V HN 0.587 nan 8.190 nan 0.000 0.485 34 D N 0.944 121.380 120.400 0.059 0.000 2.382 34 D HA 0.341 4.981 4.640 -0.000 0.000 0.259 34 D C 1.078 177.397 176.300 0.031 0.000 1.224 34 D CA 1.347 55.362 54.000 0.025 0.000 0.894 34 D CB 0.913 41.726 40.800 0.022 0.000 1.127 34 D HN 0.602 nan 8.370 nan 0.000 0.487 35 G N 1.275 110.084 108.800 0.015 0.000 2.176 35 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.253 35 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.253 35 G C 0.740 175.659 174.900 0.032 0.000 0.979 35 G CA 0.274 45.387 45.100 0.022 0.000 0.641 35 G HN 0.477 nan 8.290 nan 0.000 0.530 36 V N -0.405 119.532 119.914 0.039 0.000 3.278 36 V HA 0.336 4.456 4.120 -0.000 0.000 0.215 36 V C 2.347 178.475 176.094 0.056 0.000 1.287 36 V CA 1.087 63.412 62.300 0.043 0.000 1.302 36 V CB -0.243 31.604 31.823 0.039 0.000 1.228 36 V HN 0.177 nan 8.190 nan 0.000 0.523 37 L N 1.200 122.475 121.223 0.087 0.000 2.313 37 L HA 0.119 4.459 4.340 -0.000 0.000 0.214 37 L C 1.174 178.099 176.870 0.092 0.000 1.119 37 L CA 0.929 55.863 54.840 0.157 0.000 0.809 37 L CB -0.008 42.230 42.059 0.298 0.000 0.933 37 L HN 0.525 nan 8.230 nan 0.000 0.449 38 S N -2.199 113.496 115.700 -0.007 0.000 2.715 38 S HA 0.203 4.672 4.470 -0.000 0.000 0.307 38 S C 0.258 174.841 174.600 -0.029 0.000 1.119 38 S CA -0.504 57.642 58.200 -0.089 0.000 0.937 38 S CB 1.493 64.578 63.200 -0.191 0.000 1.150 38 S HN 0.201 nan 8.310 nan 0.000 0.521 39 D N -1.044 119.340 120.400 -0.026 0.000 2.319 39 D HA 0.207 4.847 4.640 -0.000 0.000 0.230 39 D C 1.303 177.592 176.300 -0.018 0.000 1.094 39 D CA 0.612 54.607 54.000 -0.009 0.000 0.856 39 D CB -0.599 40.204 40.800 0.004 0.000 0.915 39 D HN 1.304 nan 8.370 nan 0.000 0.517 40 G N 0.021 108.804 108.800 -0.028 0.000 2.175 40 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 40 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 40 G C 0.066 174.932 174.900 -0.057 0.000 0.982 40 G CA 0.169 45.251 45.100 -0.029 0.000 0.641 40 G HN 0.393 nan 8.290 nan 0.000 0.527 41 L N 1.271 122.446 121.223 -0.080 0.000 2.357 41 L HA 0.633 4.973 4.340 -0.000 0.000 0.273 41 L C 0.301 177.075 176.870 -0.160 0.000 1.080 41 L CA -1.024 53.716 54.840 -0.167 0.000 0.803 41 L CB 1.164 43.063 42.059 -0.266 0.000 1.174 41 L HN -0.049 nan 8.230 nan 0.000 0.443 42 I N 2.357 122.796 120.570 -0.218 0.000 2.418 42 I HA 0.274 4.444 4.170 -0.000 0.000 0.287 42 I C -0.656 175.330 176.117 -0.217 0.000 1.008 42 I CA -0.553 60.674 61.300 -0.122 0.000 1.104 42 I CB 1.427 39.388 38.000 -0.065 0.000 1.264 42 I HN 0.375 nan 8.210 nan 0.000 0.438 43 Y N 6.260 126.544 120.300 -0.027 0.000 2.341 43 Y HA 0.530 5.080 4.550 -0.001 0.000 0.340 43 Y C 0.357 176.252 175.900 -0.008 0.000 0.997 43 Y CA -0.317 57.772 58.100 -0.017 0.000 1.149 43 Y CB 1.399 39.847 38.460 -0.020 0.000 1.171 43 Y HN 0.389 nan 8.280 nan 0.000 0.494 44 M N 2.765 122.427 119.600 0.103 0.000 2.393 44 M HA 0.591 5.071 4.480 -0.000 0.000 0.316 44 M C 0.185 176.523 176.300 0.063 0.000 1.087 44 M CA -0.595 54.744 55.300 0.065 0.000 0.937 44 M CB 2.259 34.874 32.600 0.026 0.000 1.668 44 M HN 0.817 nan 8.290 nan 0.000 0.438 45 G N 0.670 109.501 108.800 0.052 0.000 2.537 45 G HA2 0.328 4.288 3.960 -0.000 0.000 0.323 45 G HA3 0.328 4.288 3.960 -0.000 0.000 0.323 45 G C 0.175 175.092 174.900 0.029 0.000 1.207 45 G CA -0.561 44.564 45.100 0.042 0.000 0.976 45 G HN 0.716 nan 8.290 nan 0.000 0.487 46 N N -0.169 118.546 118.700 0.024 0.000 2.244 46 N HA -0.092 4.648 4.740 -0.000 0.000 0.183 46 N C 1.384 176.904 175.510 0.016 0.000 1.016 46 N CA 0.806 53.867 53.050 0.018 0.000 0.866 46 N CB 0.004 38.501 38.487 0.016 0.000 0.980 46 N HN 0.585 nan 8.380 nan 0.000 0.430 47 N N -0.324 118.386 118.700 0.017 0.000 2.313 47 N HA 0.177 4.917 4.740 -0.000 0.000 0.207 47 N C 0.627 176.148 175.510 0.017 0.000 1.141 47 N CA 0.261 53.320 53.050 0.016 0.000 0.830 47 N CB 0.514 39.010 38.487 0.014 0.000 1.008 47 N HN 0.160 nan 8.380 nan 0.000 0.481 48 G N 0.918 109.730 108.800 0.020 0.000 2.143 48 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.249 48 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.249 48 G C -0.288 174.628 174.900 0.027 0.000 0.981 48 G CA -0.172 44.941 45.100 0.022 0.000 0.665 48 G HN 0.377 nan 8.290 nan 0.000 0.528 49 E N 0.485 120.703 120.200 0.029 0.000 2.415 49 E HA 0.495 4.845 4.350 -0.000 0.000 0.262 49 E C 0.369 176.997 176.600 0.047 0.000 1.038 49 E CA 0.327 56.747 56.400 0.034 0.000 0.921 49 E CB 0.885 30.604 29.700 0.032 0.000 0.950 49 E HN 0.503 nan 8.360 nan 0.000 0.438 50 E N 2.663 122.894 120.200 0.051 0.000 2.256 50 E HA 0.383 4.733 4.350 -0.000 0.000 0.268 50 E C -1.426 175.218 176.600 0.073 0.000 0.877 50 E CA -0.555 55.886 56.400 0.068 0.000 0.757 50 E CB 0.847 30.582 29.700 0.060 0.000 1.183 50 E HN 0.398 nan 8.360 nan 0.000 0.418 51 L N 3.131 124.416 121.223 0.103 0.000 2.341 51 L HA 0.643 4.982 4.340 -0.000 0.000 0.267 51 L C -0.269 176.669 176.870 0.113 0.000 1.009 51 L CA -0.929 53.954 54.840 0.072 0.000 0.819 51 L CB 2.059 44.100 42.059 -0.030 0.000 1.323 51 L HN 0.400 nan 8.230 nan 0.000 0.425 52 K N 0.904 121.319 120.400 0.025 0.000 2.426 52 K HA 0.814 5.134 4.320 -0.000 0.000 0.251 52 K C -1.440 175.017 176.600 -0.238 0.000 0.941 52 K CA -0.658 55.574 56.287 -0.092 0.000 0.808 52 K CB 2.460 34.818 32.500 -0.237 0.000 1.265 52 K HN 0.705 nan 8.250 nan 0.000 0.432 53 A N 3.334 125.986 122.820 -0.280 0.000 2.276 53 A HA 0.658 4.977 4.320 -0.000 0.000 0.316 53 A C -1.228 176.110 177.584 -0.409 0.000 1.229 53 A CA -0.497 51.403 52.037 -0.229 0.000 0.851 53 A CB 0.034 18.986 19.000 -0.080 0.000 1.165 53 A HN 0.545 nan 8.150 nan 0.000 0.513 54 F N 0.701 120.670 119.950 0.033 0.000 2.523 54 F HA 0.442 4.969 4.527 -0.000 0.000 0.329 54 F C 0.550 176.369 175.800 0.032 0.000 1.061 54 F CA -0.602 57.418 58.000 0.034 0.000 0.967 54 F CB 1.979 40.996 39.000 0.030 0.000 1.218 54 F HN 0.660 nan 8.300 nan 0.000 0.480 55 N N 0.110 118.954 118.700 0.241 0.000 2.425 55 N HA 0.323 5.063 4.740 -0.000 0.000 0.268 55 N C 0.676 176.269 175.510 0.138 0.000 0.991 55 N CA -0.531 52.607 53.050 0.146 0.000 0.931 55 N CB 1.603 40.158 38.487 0.114 0.000 1.130 55 N HN 0.535 nan 8.380 nan 0.000 0.493 56 V N 2.646 122.625 119.914 0.108 0.000 2.407 56 V HA -0.128 3.991 4.120 -0.000 0.000 0.248 56 V C 1.954 178.115 176.094 0.111 0.000 1.055 56 V CA 1.260 63.619 62.300 0.098 0.000 1.049 56 V CB -0.504 31.363 31.823 0.074 0.000 0.662 56 V HN 0.644 nan 8.190 nan 0.000 0.455 57 R N 0.336 120.895 120.500 0.099 0.000 2.096 57 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 57 R C 2.111 178.505 176.300 0.157 0.000 1.127 57 R CA 1.733 57.900 56.100 0.112 0.000 0.968 57 R CB -0.656 29.691 30.300 0.077 0.000 0.861 57 R HN 0.568 nan 8.270 nan 0.000 0.440 58 D N 0.033 120.511 120.400 0.131 0.000 2.104 58 D HA -0.120 4.520 4.640 -0.000 0.000 0.194 58 D C 1.921 178.288 176.300 0.112 0.000 0.994 58 D CA 1.607 55.679 54.000 0.120 0.000 0.830 58 D CB -0.595 40.274 40.800 0.114 0.000 0.959 58 D HN 0.353 nan 8.370 nan 0.000 0.452 59 G N -0.267 108.597 108.800 0.107 0.000 2.469 59 G HA2 -0.340 3.619 3.960 -0.000 0.000 0.219 59 G HA3 -0.340 3.619 3.960 -0.000 0.000 0.219 59 G C 1.635 176.590 174.900 0.091 0.000 1.150 59 G CA 0.926 46.070 45.100 0.073 0.000 0.763 59 G HN 0.326 nan 8.290 nan 0.000 0.561 60 Y N 1.817 122.132 120.300 0.024 0.000 2.165 60 Y HA -0.078 4.472 4.550 -0.000 0.000 0.286 60 Y C 2.826 178.742 175.900 0.027 0.000 1.155 60 Y CA 1.807 59.921 58.100 0.024 0.000 1.164 60 Y CB -0.457 38.022 38.460 0.031 0.000 0.978 60 Y HN 0.144 nan 8.280 nan 0.000 0.513 61 G N 0.257 109.158 108.800 0.169 0.000 2.421 61 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.216 61 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.216 61 G C 1.696 176.592 174.900 -0.006 0.000 1.171 61 G CA 1.364 46.517 45.100 0.088 0.000 0.775 61 G HN 0.496 nan 8.290 nan 0.000 0.543 62 I N 0.120 120.689 120.570 -0.000 0.000 2.226 62 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 62 I C 2.998 179.080 176.117 -0.059 0.000 1.100 62 I CA 0.790 62.077 61.300 -0.021 0.000 1.374 62 I CB -0.125 37.868 38.000 -0.012 0.000 1.057 62 I HN -0.000 nan 8.210 nan 0.000 0.413 63 R N 0.238 120.678 120.500 -0.099 0.000 2.081 63 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 63 R C 2.374 178.570 176.300 -0.173 0.000 1.131 63 R CA 1.468 57.485 56.100 -0.139 0.000 0.960 63 R CB -1.418 28.774 30.300 -0.179 0.000 0.856 63 R HN 0.419 nan 8.270 nan 0.000 0.436 64 C N 0.260 119.414 119.300 -0.244 0.000 2.413 64 C HA -0.075 4.384 4.460 -0.000 0.000 0.276 64 C C 2.902 177.836 174.990 -0.093 0.000 1.236 64 C CA 0.743 59.643 59.018 -0.197 0.000 1.735 64 C CB -1.161 26.457 27.740 -0.203 0.000 2.031 64 C HN 0.562 nan 8.230 nan 0.000 0.474 65 A N 0.471 123.252 122.820 -0.064 0.000 1.851 65 A HA -0.158 4.161 4.320 -0.000 0.000 0.216 65 A C 2.086 179.652 177.584 -0.029 0.000 1.195 65 A CA 1.703 53.721 52.037 -0.032 0.000 0.622 65 A CB -0.804 18.186 19.000 -0.017 0.000 0.831 65 A HN 0.600 nan 8.150 nan 0.000 0.444 66 L N -1.139 120.064 121.223 -0.033 0.000 2.187 66 L HA -0.132 4.207 4.340 -0.000 0.000 0.213 66 L C 2.509 179.364 176.870 -0.025 0.000 1.100 66 L CA 1.624 56.452 54.840 -0.021 0.000 0.765 66 L CB -0.379 41.667 42.059 -0.022 0.000 0.904 66 L HN 0.412 nan 8.230 nan 0.000 0.437 67 T N -2.106 112.423 114.554 -0.042 0.000 3.081 67 T HA 0.056 4.406 4.350 -0.000 0.000 0.250 67 T C 1.162 175.843 174.700 -0.031 0.000 1.100 67 T CA 0.354 62.430 62.100 -0.040 0.000 1.038 67 T CB 0.108 68.940 68.868 -0.060 0.000 0.962 67 T HN 0.154 nan 8.240 nan 0.000 0.516 68 S N 1.555 117.239 115.700 -0.028 0.000 2.624 68 S HA 0.217 4.687 4.470 -0.000 0.000 0.246 68 S C 0.115 174.708 174.600 -0.011 0.000 1.072 68 S CA -0.410 57.779 58.200 -0.019 0.000 1.045 68 S CB 0.110 63.299 63.200 -0.019 0.000 0.851 68 S HN 0.515 nan 8.310 nan 0.000 0.480 69 D N 1.259 121.654 120.400 -0.009 0.000 2.837 69 D HA -0.183 4.457 4.640 -0.000 0.000 0.230 69 D C -0.683 175.615 176.300 -0.004 0.000 1.152 69 D CA 0.703 54.700 54.000 -0.005 0.000 0.736 69 D CB -1.388 39.409 40.800 -0.004 0.000 1.084 69 D HN 0.545 nan 8.370 nan 0.000 0.429 70 I N 0.720 121.287 120.570 -0.005 0.000 2.390 70 I HA 0.246 4.416 4.170 -0.000 0.000 0.283 70 I C 0.495 176.612 176.117 0.001 0.000 1.016 70 I CA -1.022 60.276 61.300 -0.003 0.000 1.151 70 I CB 1.524 39.522 38.000 -0.003 0.000 1.293 70 I HN -0.081 nan 8.210 nan 0.000 0.458 71 E N 5.214 125.415 120.200 0.001 0.000 2.398 71 E HA 0.308 4.658 4.350 -0.000 0.000 0.263 71 E C -1.116 175.492 176.600 0.014 0.000 1.046 71 E CA 0.041 56.447 56.400 0.011 0.000 0.908 71 E CB 1.069 30.756 29.700 -0.022 0.000 0.963 71 E HN 0.295 nan 8.360 nan 0.000 0.431 72 V N 2.739 122.678 119.914 0.042 0.000 2.588 72 V HA 0.812 4.931 4.120 -0.000 0.000 0.304 72 V C -0.281 175.863 176.094 0.083 0.000 1.042 72 V CA -0.471 61.852 62.300 0.039 0.000 0.877 72 V CB 1.344 33.181 31.823 0.023 0.000 0.996 72 V HN 0.801 nan 8.190 nan 0.000 0.425 73 A N 5.192 128.054 122.820 0.071 0.000 2.469 73 A HA 0.969 5.289 4.320 -0.000 0.000 0.299 73 A C -1.163 176.482 177.584 0.101 0.000 1.098 73 A CA -0.640 51.481 52.037 0.140 0.000 0.737 73 A CB 1.569 20.669 19.000 0.167 0.000 1.312 73 A HN 0.730 nan 8.150 nan 0.000 0.414 74 I N 1.188 121.854 120.570 0.160 0.000 2.466 74 I HA 0.416 4.586 4.170 -0.000 0.000 0.289 74 I C -1.193 175.053 176.117 0.214 0.000 1.026 74 I CA -0.271 61.103 61.300 0.122 0.000 1.078 74 I CB 1.870 39.926 38.000 0.093 0.000 1.249 74 I HN 0.470 nan 8.210 nan 0.000 0.429 75 I N 5.048 125.714 120.570 0.160 0.000 2.411 75 I HA 0.355 4.524 4.170 -0.000 0.000 0.284 75 I C -0.181 176.036 176.117 0.166 0.000 1.012 75 I CA -0.248 61.172 61.300 0.200 0.000 1.119 75 I CB 1.996 40.108 38.000 0.187 0.000 1.261 75 I HN 0.454 nan 8.210 nan 0.000 0.448 76 T N 2.987 117.636 114.554 0.159 0.000 2.876 76 T HA 0.479 4.829 4.350 -0.000 0.000 0.289 76 T C 0.998 175.765 174.700 0.112 0.000 1.014 76 T CA -0.310 61.867 62.100 0.128 0.000 0.986 76 T CB 1.739 70.680 68.868 0.120 0.000 1.021 76 T HN 0.716 nan 8.240 nan 0.000 0.458 77 G N 2.903 111.758 108.800 0.092 0.000 2.511 77 G HA2 0.106 4.066 3.960 -0.000 0.000 0.217 77 G HA3 0.106 4.066 3.960 -0.000 0.000 0.217 77 G C 0.734 175.672 174.900 0.064 0.000 1.133 77 G CA 0.166 45.310 45.100 0.072 0.000 0.792 77 G HN 0.616 nan 8.290 nan 0.000 0.539 78 R N -0.520 120.020 120.500 0.067 0.000 2.553 78 R HA 0.618 4.958 4.340 -0.000 0.000 0.263 78 R C -0.588 175.752 176.300 0.067 0.000 1.066 78 R CA -0.565 55.571 56.100 0.059 0.000 1.135 78 R CB 1.010 31.342 30.300 0.054 0.000 1.148 78 R HN 0.002 nan 8.270 nan 0.000 0.558 79 K N 0.437 120.872 120.400 0.058 0.000 2.541 79 K HA 0.582 4.902 4.320 -0.000 0.000 0.250 79 K C -2.035 174.598 176.600 0.055 0.000 0.950 79 K CA -0.423 55.899 56.287 0.058 0.000 0.805 79 K CB 1.936 34.466 32.500 0.049 0.000 1.166 79 K HN 0.708 nan 8.250 nan 0.000 0.430 80 A N 3.368 126.225 122.820 0.062 0.000 2.517 80 A HA 0.284 4.604 4.320 -0.000 0.000 0.297 80 A C -0.034 177.586 177.584 0.059 0.000 1.050 80 A CA -0.701 51.373 52.037 0.062 0.000 0.694 80 A CB 1.691 20.737 19.000 0.077 0.000 1.277 80 A HN 0.770 nan 8.150 nan 0.000 0.400 81 K N 1.509 121.937 120.400 0.046 0.000 2.113 81 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 81 K C 1.667 178.295 176.600 0.047 0.000 1.047 81 K CA 2.678 58.986 56.287 0.036 0.000 0.928 81 K CB -0.785 31.732 32.500 0.027 0.000 0.716 81 K HN 1.009 nan 8.250 nan 0.000 0.446 82 L N -1.804 119.463 121.223 0.074 0.000 2.127 82 L HA -0.072 4.268 4.340 -0.000 0.000 0.211 82 L C 1.822 178.766 176.870 0.123 0.000 1.089 82 L CA 1.449 56.353 54.840 0.107 0.000 0.757 82 L CB -0.930 41.218 42.059 0.149 0.000 0.899 82 L HN -0.080 nan 8.230 nan 0.000 0.434 83 V N 0.128 120.119 119.914 0.128 0.000 2.488 83 V HA -0.146 3.974 4.120 -0.000 0.000 0.246 83 V C 2.626 178.722 176.094 0.004 0.000 1.046 83 V CA 1.730 64.098 62.300 0.113 0.000 1.053 83 V CB -0.635 31.280 31.823 0.152 0.000 0.679 83 V HN 0.504 nan 8.190 nan 0.000 0.458 84 E N 0.285 120.489 120.200 0.007 0.000 2.058 84 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 84 E C 1.945 178.517 176.600 -0.047 0.000 0.997 84 E CA 1.682 58.067 56.400 -0.025 0.000 0.801 84 E CB -0.226 29.464 29.700 -0.017 0.000 0.746 84 E HN 0.591 nan 8.360 nan 0.000 0.450 85 D N 0.138 120.518 120.400 -0.033 0.000 2.117 85 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 85 D C 1.974 178.215 176.300 -0.098 0.000 0.987 85 D CA 0.939 54.911 54.000 -0.045 0.000 0.829 85 D CB -0.205 40.587 40.800 -0.013 0.000 0.961 85 D HN -0.046 nan 8.370 nan 0.000 0.460 86 R N 0.742 121.140 120.500 -0.170 0.000 2.073 86 R HA -0.076 4.263 4.340 -0.000 0.000 0.234 86 R C 2.206 178.344 176.300 -0.270 0.000 1.134 86 R CA 1.348 57.234 56.100 -0.356 0.000 0.952 86 R CB -1.053 28.706 30.300 -0.901 0.000 0.850 86 R HN 0.180 nan 8.270 nan 0.000 0.433 87 C N -0.105 119.076 119.300 -0.198 0.000 2.413 87 C HA -0.014 4.446 4.460 -0.000 0.000 0.277 87 C C 2.771 177.699 174.990 -0.103 0.000 1.265 87 C CA 0.792 59.731 59.018 -0.132 0.000 1.752 87 C CB -1.342 26.344 27.740 -0.091 0.000 1.998 87 C HN 0.676 nan 8.230 nan 0.000 0.489 88 A N 1.136 123.900 122.820 -0.093 0.000 1.902 88 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 88 A C 2.307 179.850 177.584 -0.069 0.000 1.181 88 A CA 2.597 54.590 52.037 -0.073 0.000 0.623 88 A CB -1.222 17.742 19.000 -0.060 0.000 0.818 88 A HN 0.684 nan 8.150 nan 0.000 0.443 89 T N -1.588 112.918 114.554 -0.079 0.000 2.833 89 T HA -0.042 4.308 4.350 -0.000 0.000 0.269 89 T C 1.628 176.289 174.700 -0.065 0.000 1.054 89 T CA 1.541 63.601 62.100 -0.067 0.000 1.135 89 T CB -0.448 68.378 68.868 -0.070 0.000 0.869 89 T HN 0.296 nan 8.240 nan 0.000 0.466 90 L N 0.420 121.593 121.223 -0.083 0.000 2.509 90 L HA 0.365 4.705 4.340 -0.000 0.000 0.222 90 L C 2.061 178.897 176.870 -0.057 0.000 1.123 90 L CA 0.438 55.236 54.840 -0.071 0.000 0.856 90 L CB -0.500 41.507 42.059 -0.087 0.000 0.985 90 L HN 0.613 nan 8.230 nan 0.000 0.456 91 G N 1.176 109.941 108.800 -0.057 0.000 2.147 91 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.244 91 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.244 91 G C 0.158 175.032 174.900 -0.044 0.000 1.005 91 G CA -0.256 44.814 45.100 -0.049 0.000 0.713 91 G HN 0.281 nan 8.290 nan 0.000 0.515 92 I N 1.665 122.206 120.570 -0.048 0.000 2.396 92 I HA 0.290 4.460 4.170 -0.000 0.000 0.289 92 I C 1.714 177.791 176.117 -0.067 0.000 1.056 92 I CA 0.680 61.962 61.300 -0.030 0.000 1.365 92 I CB 1.223 39.210 38.000 -0.023 0.000 1.407 92 I HN 0.263 nan 8.210 nan 0.000 0.509 93 T N 0.288 114.781 114.554 -0.102 0.000 3.054 93 T HA 0.185 4.535 4.350 -0.000 0.000 0.255 93 T C 0.287 174.699 174.700 -0.479 0.000 1.035 93 T CA -0.050 61.887 62.100 -0.272 0.000 0.941 93 T CB -0.313 68.361 68.868 -0.324 0.000 1.026 93 T HN 0.527 nan 8.240 nan 0.000 0.533 94 H N 0.952 120.000 119.070 -0.035 0.000 2.645 94 H HA 0.632 5.187 4.556 -0.000 0.000 0.257 94 H C -1.202 174.113 175.328 -0.021 0.000 1.269 94 H CA -0.756 55.275 56.048 -0.028 0.000 1.409 94 H CB 0.897 30.715 29.762 0.094 0.000 1.434 94 H HN 0.143 nan 8.280 nan 0.000 0.505 95 L N 3.098 124.254 121.223 -0.112 0.000 2.356 95 L HA 0.454 4.794 4.340 -0.000 0.000 0.277 95 L C -1.749 174.989 176.870 -0.220 0.000 0.996 95 L CA -0.740 54.067 54.840 -0.055 0.000 0.822 95 L CB 0.515 42.541 42.059 -0.054 0.000 1.256 95 L HN 0.363 nan 8.230 nan 0.000 0.413 96 Y N 3.760 124.101 120.300 0.068 0.000 2.326 96 Y HA 0.588 5.138 4.550 -0.000 0.000 0.331 96 Y C -0.009 175.929 175.900 0.064 0.000 0.962 96 Y CA -0.533 57.607 58.100 0.067 0.000 1.167 96 Y CB 1.587 40.097 38.460 0.082 0.000 1.148 96 Y HN 0.527 nan 8.280 nan 0.000 0.463 97 Q N 0.776 120.670 119.800 0.157 0.000 2.297 97 Q HA 0.511 4.851 4.340 -0.000 0.000 0.268 97 Q C 0.536 176.600 176.000 0.108 0.000 1.045 97 Q CA -0.520 55.353 55.803 0.117 0.000 0.861 97 Q CB 2.147 30.929 28.738 0.075 0.000 1.344 97 Q HN 0.993 nan 8.270 nan 0.000 0.452 98 G N 1.731 110.585 108.800 0.089 0.000 2.249 98 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.273 98 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.273 98 G C -0.252 174.694 174.900 0.077 0.000 1.036 98 G CA 0.111 45.255 45.100 0.073 0.000 0.824 98 G HN 0.383 nan 8.290 nan 0.000 0.504 99 Q N 0.356 120.211 119.800 0.091 0.000 2.390 99 Q HA 0.427 4.767 4.340 -0.000 0.000 0.249 99 Q C 1.459 177.496 176.000 0.062 0.000 0.996 99 Q CA 0.370 56.224 55.803 0.084 0.000 0.899 99 Q CB 1.326 30.128 28.738 0.107 0.000 1.216 99 Q HN 0.550 nan 8.270 nan 0.000 0.465 100 S N 1.786 117.513 115.700 0.045 0.000 2.348 100 S HA -0.091 4.379 4.470 -0.000 0.000 0.219 100 S C 0.802 175.414 174.600 0.020 0.000 1.033 100 S CA 0.334 58.552 58.200 0.031 0.000 0.974 100 S CB -0.021 63.194 63.200 0.025 0.000 0.868 100 S HN 0.668 nan 8.310 nan 0.000 0.459 101 N N 1.410 120.120 118.700 0.016 0.000 2.437 101 N HA 0.175 4.914 4.740 -0.000 0.000 0.243 101 N C 0.364 175.876 175.510 0.002 0.000 1.041 101 N CA -0.312 52.740 53.050 0.002 0.000 0.940 101 N CB 0.393 38.881 38.487 0.002 0.000 1.133 101 N HN 0.258 nan 8.380 nan 0.000 0.506 102 K N 2.949 123.341 120.400 -0.014 0.000 2.432 102 K HA 0.009 4.328 4.320 -0.000 0.000 0.196 102 K C 1.464 178.057 176.600 -0.012 0.000 1.038 102 K CA 0.443 56.724 56.287 -0.009 0.000 0.986 102 K CB 0.232 32.722 32.500 -0.016 0.000 0.782 102 K HN 0.636 nan 8.250 nan 0.000 0.485 103 L N 0.710 121.920 121.223 -0.021 0.000 2.201 103 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 103 L C 2.103 179.014 176.870 0.069 0.000 1.105 103 L CA 0.963 55.827 54.840 0.040 0.000 0.775 103 L CB -0.404 41.657 42.059 0.003 0.000 0.913 103 L HN 0.155 nan 8.230 nan 0.000 0.440 104 I N -0.112 120.467 120.570 0.015 0.000 2.163 104 I HA -0.242 3.927 4.170 -0.000 0.000 0.240 104 I C 2.807 178.886 176.117 -0.064 0.000 1.081 104 I CA 1.241 62.537 61.300 -0.007 0.000 1.353 104 I CB -0.489 37.515 38.000 0.007 0.000 1.054 104 I HN 0.157 nan 8.210 nan 0.000 0.407 105 A N 0.507 123.247 122.820 -0.133 0.000 1.933 105 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 105 A C 2.296 179.643 177.584 -0.396 0.000 1.175 105 A CA 1.311 53.063 52.037 -0.474 0.000 0.628 105 A CB -1.025 17.603 19.000 -0.620 0.000 0.814 105 A HN 0.481 nan 8.150 nan 0.000 0.444 106 F N 1.172 120.960 119.950 -0.271 0.000 2.069 106 F HA -0.211 4.316 4.527 -0.000 0.000 0.298 106 F C 2.569 178.284 175.800 -0.142 0.000 1.113 106 F CA 2.041 59.936 58.000 -0.176 0.000 1.214 106 F CB -0.143 38.783 39.000 -0.124 0.000 0.978 106 F HN 0.215 nan 8.300 nan 0.000 0.474 107 S N -0.177 115.377 115.700 -0.243 0.000 2.368 107 S HA -0.258 4.212 4.470 -0.000 0.000 0.225 107 S C 1.548 176.007 174.600 -0.234 0.000 1.030 107 S CA 1.558 59.581 58.200 -0.295 0.000 0.999 107 S CB -0.596 62.531 63.200 -0.122 0.000 0.844 107 S HN 0.564 nan 8.310 nan 0.000 0.459 108 D N 1.273 121.575 120.400 -0.163 0.000 2.123 108 D HA -0.086 4.554 4.640 -0.000 0.000 0.196 108 D C 1.821 178.077 176.300 -0.074 0.000 0.992 108 D CA 0.999 54.954 54.000 -0.076 0.000 0.833 108 D CB -0.241 40.563 40.800 0.006 0.000 0.954 108 D HN 0.281 nan 8.370 nan 0.000 0.455 109 L N -0.191 120.937 121.223 -0.158 0.000 2.017 109 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 109 L C 2.579 179.336 176.870 -0.189 0.000 1.073 109 L CA 0.699 55.462 54.840 -0.130 0.000 0.745 109 L CB -0.346 41.626 42.059 -0.144 0.000 0.894 109 L HN 0.196 nan 8.230 nan 0.000 0.432 110 L N -0.573 120.460 121.223 -0.317 0.000 2.042 110 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 110 L C 2.569 179.336 176.870 -0.173 0.000 1.076 110 L CA 1.380 56.043 54.840 -0.296 0.000 0.749 110 L CB -0.516 41.282 42.059 -0.436 0.000 0.893 110 L HN 0.296 nan 8.230 nan 0.000 0.432 111 E N 0.842 120.955 120.200 -0.145 0.000 2.015 111 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 111 E C 2.153 178.724 176.600 -0.049 0.000 0.991 111 E CA 1.491 57.842 56.400 -0.082 0.000 0.802 111 E CB 0.009 29.672 29.700 -0.062 0.000 0.759 111 E HN 0.197 nan 8.360 nan 0.000 0.447 112 K N -0.389 119.995 120.400 -0.027 0.000 2.103 112 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 112 K C 1.659 178.256 176.600 -0.004 0.000 1.048 112 K CA 1.391 57.686 56.287 0.014 0.000 0.930 112 K CB -0.091 32.456 32.500 0.077 0.000 0.716 112 K HN 0.251 nan 8.250 nan 0.000 0.444 113 L N -0.183 121.010 121.223 -0.050 0.000 2.667 113 L HA 0.265 4.605 4.340 -0.000 0.000 0.232 113 L C 0.252 177.090 176.870 -0.053 0.000 1.138 113 L CA -0.325 54.479 54.840 -0.059 0.000 0.921 113 L CB 0.271 42.260 42.059 -0.118 0.000 1.180 113 L HN 0.060 nan 8.230 nan 0.000 0.487 114 A N 1.468 124.256 122.820 -0.053 0.000 2.560 114 A HA -0.245 4.075 4.320 -0.000 0.000 0.299 114 A C -0.066 177.486 177.584 -0.053 0.000 1.484 114 A CA 0.860 52.868 52.037 -0.049 0.000 0.749 114 A CB -1.930 17.052 19.000 -0.031 0.000 1.072 114 A HN 0.493 nan 8.150 nan 0.000 0.426 115 I N -0.471 120.054 120.570 -0.074 0.000 2.545 115 I HA 0.694 4.863 4.170 -0.000 0.000 0.292 115 I C 0.435 176.506 176.117 -0.078 0.000 1.040 115 I CA -0.388 60.872 61.300 -0.067 0.000 1.068 115 I CB 1.794 39.754 38.000 -0.066 0.000 1.251 115 I HN 0.707 nan 8.210 nan 0.000 0.424 116 A N 8.588 131.379 122.820 -0.048 0.000 2.340 116 A HA 0.518 4.838 4.320 -0.000 0.000 0.268 116 A C -1.835 175.742 177.584 -0.011 0.000 1.100 116 A CA -1.309 50.706 52.037 -0.037 0.000 0.803 116 A CB -0.048 18.941 19.000 -0.018 0.000 1.043 116 A HN 0.654 nan 8.150 nan 0.000 0.488 117 P HA -0.242 nan 4.420 nan 0.000 0.219 117 P C 0.989 178.346 177.300 0.096 0.000 1.146 117 P CA 1.730 64.903 63.100 0.122 0.000 0.808 117 P CB 0.002 31.808 31.700 0.176 0.000 0.779 118 E N -0.079 120.150 120.200 0.049 0.000 2.268 118 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 118 E C 1.034 177.654 176.600 0.034 0.000 0.995 118 E CA 0.750 57.171 56.400 0.036 0.000 0.836 118 E CB -0.845 28.868 29.700 0.021 0.000 0.763 118 E HN 0.239 nan 8.360 nan 0.000 0.491 119 N N 1.136 119.855 118.700 0.031 0.000 2.313 119 N HA 0.094 4.834 4.740 -0.000 0.000 0.207 119 N C -0.675 174.858 175.510 0.038 0.000 1.141 119 N CA 0.142 53.206 53.050 0.024 0.000 0.830 119 N CB 1.255 39.747 38.487 0.008 0.000 1.008 119 N HN 0.007 nan 8.380 nan 0.000 0.481 120 V N 0.605 120.560 119.914 0.069 0.000 2.555 120 V HA 0.710 4.830 4.120 -0.000 0.000 0.302 120 V C -0.100 176.055 176.094 0.101 0.000 1.038 120 V CA -1.105 61.257 62.300 0.104 0.000 0.887 120 V CB 1.779 33.723 31.823 0.203 0.000 0.991 120 V HN 0.103 nan 8.190 nan 0.000 0.434 121 A N 3.760 126.636 122.820 0.094 0.000 2.355 121 A HA 0.850 5.170 4.320 -0.000 0.000 0.324 121 A C -1.600 176.062 177.584 0.131 0.000 1.117 121 A CA -0.564 51.530 52.037 0.095 0.000 0.785 121 A CB 1.236 20.272 19.000 0.060 0.000 1.254 121 A HN 0.897 nan 8.150 nan 0.000 0.453 122 Y N 1.574 121.879 120.300 0.009 0.000 2.373 122 Y HA 0.529 5.079 4.550 -0.001 0.000 0.336 122 Y C -1.077 174.839 175.900 0.028 0.000 0.979 122 Y CA -0.665 57.434 58.100 -0.002 0.000 1.080 122 Y CB 2.022 40.435 38.460 -0.078 0.000 1.190 122 Y HN 0.497 nan 8.280 nan 0.000 0.446 123 V N 5.988 125.836 119.914 -0.110 0.000 2.347 123 V HA 0.802 4.922 4.120 -0.000 0.000 0.280 123 V C 0.235 176.368 176.094 0.065 0.000 1.021 123 V CA -0.153 62.167 62.300 0.032 0.000 0.847 123 V CB 0.816 32.631 31.823 -0.014 0.000 0.990 123 V HN 0.933 nan 8.190 nan 0.000 0.444 124 G N 2.477 111.435 108.800 0.264 0.000 2.730 124 G HA2 0.657 4.616 3.960 -0.000 0.000 0.289 124 G HA3 0.657 4.616 3.960 -0.000 0.000 0.289 124 G C -0.310 174.692 174.900 0.169 0.000 1.341 124 G CA -0.006 45.272 45.100 0.297 0.000 0.932 124 G HN 0.627 nan 8.290 nan 0.000 0.481 125 D N -1.536 118.949 120.400 0.143 0.000 2.490 125 D HA 0.147 4.786 4.640 -0.000 0.000 0.246 125 D C -0.670 175.693 176.300 0.105 0.000 1.196 125 D CA 0.088 54.149 54.000 0.101 0.000 0.812 125 D CB 1.092 41.937 40.800 0.075 0.000 1.191 125 D HN 0.223 nan 8.370 nan 0.000 0.531 126 D N -0.240 120.221 120.400 0.102 0.000 2.570 126 D HA 0.325 4.965 4.640 -0.000 0.000 0.244 126 D C 1.453 177.773 176.300 0.034 0.000 1.178 126 D CA -0.665 53.370 54.000 0.058 0.000 0.881 126 D CB 2.049 42.870 40.800 0.036 0.000 1.453 126 D HN -0.171 nan 8.370 nan 0.000 0.447 127 L N 1.095 122.287 121.223 -0.052 0.000 2.127 127 L HA -0.116 4.224 4.340 -0.000 0.000 0.211 127 L C 2.282 179.170 176.870 0.030 0.000 1.089 127 L CA 0.715 55.535 54.840 -0.034 0.000 0.757 127 L CB -0.342 41.635 42.059 -0.136 0.000 0.899 127 L HN 0.472 nan 8.230 nan 0.000 0.434 128 I N 0.213 120.786 120.570 0.004 0.000 2.567 128 I HA -0.283 3.886 4.170 -0.000 0.000 0.257 128 I C 1.837 177.949 176.117 -0.008 0.000 1.184 128 I CA 1.557 62.860 61.300 0.005 0.000 1.451 128 I CB -0.337 37.666 38.000 0.006 0.000 1.089 128 I HN 0.227 nan 8.210 nan 0.000 0.441 129 D N -0.769 119.640 120.400 0.014 0.000 2.277 129 D HA -0.195 4.445 4.640 -0.000 0.000 0.208 129 D C 1.783 177.969 176.300 -0.190 0.000 0.962 129 D CA 0.518 54.466 54.000 -0.087 0.000 0.865 129 D CB -0.386 40.456 40.800 0.071 0.000 0.939 129 D HN 0.586 nan 8.370 nan 0.000 0.510 130 W N 2.083 123.262 121.300 -0.202 0.000 2.363 130 W HA -0.103 4.557 4.660 -0.000 0.000 0.296 130 W C -1.257 175.124 176.519 -0.231 0.000 1.212 130 W CA 0.797 58.025 57.345 -0.195 0.000 1.260 130 W CB -0.819 28.568 29.460 -0.121 0.000 1.131 130 W HN 0.029 nan 8.180 nan 0.000 0.530 131 P HA -0.194 nan 4.420 nan 0.000 0.218 131 P C 1.722 178.659 177.300 -0.606 0.000 1.148 131 P CA 1.799 64.630 63.100 -0.449 0.000 0.822 131 P CB -0.184 31.379 31.700 -0.228 0.000 0.784 132 V N -1.377 118.120 119.914 -0.695 0.000 2.346 132 V HA -0.166 3.954 4.120 -0.000 0.000 0.244 132 V C 2.362 177.862 176.094 -0.991 0.000 1.037 132 V CA 1.597 63.322 62.300 -0.958 0.000 1.029 132 V CB -1.101 30.089 31.823 -1.054 0.000 0.663 132 V HN 0.055 nan 8.190 nan 0.000 0.454 133 M N -0.181 118.855 119.600 -0.939 0.000 2.195 133 M HA -0.257 4.223 4.480 -0.000 0.000 0.260 133 M C 2.176 177.932 176.300 -0.908 0.000 1.066 133 M CA 1.893 56.761 55.300 -0.720 0.000 1.089 133 M CB -0.451 31.935 32.600 -0.357 0.000 1.377 133 M HN 0.367 nan 8.290 nan 0.000 0.411 134 E N 0.448 119.813 120.200 -1.390 0.000 2.204 134 E HA -0.190 4.160 4.350 -0.000 0.000 0.195 134 E C 1.576 177.856 176.600 -0.533 0.000 0.990 134 E CA 1.087 56.788 56.400 -1.165 0.000 0.821 134 E CB 0.204 29.231 29.700 -1.122 0.000 0.750 134 E HN 0.478 nan 8.360 nan 0.000 0.477 135 K N 0.068 120.172 120.400 -0.494 0.000 2.323 135 K HA 0.051 4.371 4.320 -0.000 0.000 0.197 135 K C 0.764 177.282 176.600 -0.137 0.000 1.043 135 K CA 0.320 56.452 56.287 -0.259 0.000 0.997 135 K CB 0.778 33.151 32.500 -0.212 0.000 0.807 135 K HN 0.032 nan 8.250 nan 0.000 0.497 136 V N -1.675 118.119 119.914 -0.200 0.000 3.083 136 V HA 0.324 4.443 4.120 -0.000 0.000 0.306 136 V C 1.369 177.460 176.094 -0.006 0.000 1.077 136 V CA -0.201 62.072 62.300 -0.044 0.000 1.073 136 V CB 1.146 32.945 31.823 -0.040 0.000 1.081 136 V HN 0.189 nan 8.190 nan 0.000 0.474 137 G N 1.337 110.159 108.800 0.038 0.000 2.408 137 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.217 137 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.217 137 G C 0.321 175.245 174.900 0.039 0.000 1.150 137 G CA 1.074 46.195 45.100 0.034 0.000 0.776 137 G HN 0.779 nan 8.290 nan 0.000 0.542 138 L N 1.672 122.926 121.223 0.052 0.000 2.415 138 L HA 0.547 4.887 4.340 -0.000 0.000 0.268 138 L C -0.138 176.791 176.870 0.099 0.000 0.984 138 L CA -0.881 54.001 54.840 0.070 0.000 0.853 138 L CB 1.905 43.997 42.059 0.055 0.000 1.215 138 L HN 0.057 nan 8.230 nan 0.000 0.419 139 S N 3.867 119.639 115.700 0.119 0.000 2.508 139 S HA 0.880 5.350 4.470 -0.000 0.000 0.284 139 S C -0.500 174.224 174.600 0.207 0.000 1.192 139 S CA -0.661 57.636 58.200 0.162 0.000 1.070 139 S CB 1.706 65.012 63.200 0.176 0.000 1.004 139 S HN 0.394 nan 8.310 nan 0.000 0.493 140 V N 1.831 121.876 119.914 0.218 0.000 2.577 140 V HA 0.784 4.904 4.120 -0.000 0.000 0.303 140 V C 0.053 176.245 176.094 0.163 0.000 1.042 140 V CA -0.774 61.645 62.300 0.198 0.000 0.872 140 V CB 1.454 33.398 31.823 0.203 0.000 0.998 140 V HN 1.203 nan 8.190 nan 0.000 0.423 141 A N 4.113 126.989 122.820 0.093 0.000 2.304 141 A HA 0.833 5.153 4.320 -0.000 0.000 0.323 141 A C -0.050 177.531 177.584 -0.004 0.000 1.195 141 A CA -0.559 51.513 52.037 0.058 0.000 0.826 141 A CB 1.395 20.413 19.000 0.029 0.000 1.184 141 A HN 1.436 nan 8.150 nan 0.000 0.496 142 V N 0.621 120.542 119.914 0.011 0.000 3.096 142 V HA 0.445 4.564 4.120 -0.000 0.000 0.306 142 V C 1.461 177.528 176.094 -0.045 0.000 1.088 142 V CA 0.365 62.654 62.300 -0.020 0.000 1.129 142 V CB 0.115 31.940 31.823 0.004 0.000 1.014 142 V HN 1.448 nan 8.190 nan 0.000 0.486 143 A N 2.267 125.050 122.820 -0.062 0.000 1.948 143 A HA -0.168 4.152 4.320 -0.000 0.000 0.220 143 A C 1.486 179.041 177.584 -0.048 0.000 1.177 143 A CA 1.951 53.947 52.037 -0.067 0.000 0.636 143 A CB -0.808 18.158 19.000 -0.056 0.000 0.815 143 A HN 1.210 nan 8.150 nan 0.000 0.449 144 D N -0.848 119.534 120.400 -0.031 0.000 2.525 144 D HA 0.495 5.135 4.640 -0.000 0.000 0.229 144 D C 0.427 176.718 176.300 -0.015 0.000 1.202 144 D CA 0.260 54.243 54.000 -0.028 0.000 0.828 144 D CB -0.727 40.061 40.800 -0.021 0.000 1.008 144 D HN 0.394 nan 8.370 nan 0.000 0.493 145 A N 0.588 123.405 122.820 -0.005 0.000 2.455 145 A HA 0.031 4.351 4.320 -0.000 0.000 0.244 145 A C 0.521 178.122 177.584 0.029 0.000 1.099 145 A CA -0.231 51.824 52.037 0.029 0.000 0.786 145 A CB -0.137 18.885 19.000 0.037 0.000 1.051 145 A HN 0.527 nan 8.150 nan 0.000 0.508 146 H N 1.082 120.141 119.070 -0.017 0.000 3.064 146 H HA 0.008 4.564 4.556 -0.000 0.000 0.329 146 H C -1.583 173.718 175.328 -0.045 0.000 1.020 146 H CA -0.667 55.365 56.048 -0.027 0.000 1.402 146 H CB 0.685 30.433 29.762 -0.023 0.000 1.379 146 H HN 0.237 nan 8.280 nan 0.000 0.594 147 P HA -0.181 nan 4.420 nan 0.000 0.217 147 P C 1.733 179.017 177.300 -0.028 0.000 1.151 147 P CA 1.242 64.238 63.100 -0.172 0.000 0.849 147 P CB 0.177 31.723 31.700 -0.257 0.000 0.787 148 L N -2.211 119.113 121.223 0.169 0.000 2.240 148 L HA -0.087 4.253 4.340 -0.000 0.000 0.211 148 L C 2.252 179.096 176.870 -0.043 0.000 1.106 148 L CA 0.546 55.438 54.840 0.087 0.000 0.793 148 L CB -0.616 41.518 42.059 0.125 0.000 0.927 148 L HN 0.012 nan 8.230 nan 0.000 0.446 149 L N 0.024 121.251 121.223 0.006 0.000 2.109 149 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 149 L C 2.277 179.070 176.870 -0.129 0.000 1.086 149 L CA 1.465 56.246 54.840 -0.098 0.000 0.760 149 L CB -0.196 41.868 42.059 0.008 0.000 0.910 149 L HN 0.057 nan 8.230 nan 0.000 0.437 150 I N 0.381 120.908 120.570 -0.072 0.000 2.113 150 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 150 I C -0.392 175.665 176.117 -0.101 0.000 1.064 150 I CA 1.598 62.853 61.300 -0.075 0.000 1.320 150 I CB -1.516 36.444 38.000 -0.067 0.000 1.028 150 I HN 0.300 nan 8.210 nan 0.000 0.406 151 P HA -0.070 nan 4.420 nan 0.000 0.230 151 P C 1.121 178.325 177.300 -0.160 0.000 1.158 151 P CA 1.133 64.162 63.100 -0.119 0.000 0.769 151 P CB -0.072 31.560 31.700 -0.114 0.000 0.807 152 R N -0.424 119.905 120.500 -0.284 0.000 2.161 152 R HA 0.266 4.606 4.340 -0.000 0.000 0.213 152 R C 1.115 177.322 176.300 -0.156 0.000 1.055 152 R CA 0.191 56.008 56.100 -0.471 0.000 0.996 152 R CB -0.376 29.152 30.300 -1.288 0.000 0.901 152 R HN 0.101 nan 8.270 nan 0.000 0.456 153 A N 1.542 124.349 122.820 -0.022 0.000 2.386 153 A HA 0.056 4.376 4.320 -0.000 0.000 0.248 153 A C 0.249 177.917 177.584 0.139 0.000 1.082 153 A CA -0.467 51.668 52.037 0.163 0.000 0.789 153 A CB 0.410 19.489 19.000 0.132 0.000 1.025 153 A HN 0.043 nan 8.150 nan 0.000 0.490 154 D N -0.837 119.673 120.400 0.182 0.000 2.117 154 D HA -0.068 4.572 4.640 -0.000 0.000 0.197 154 D C -0.166 176.258 176.300 0.206 0.000 0.987 154 D CA 2.092 56.191 54.000 0.164 0.000 0.829 154 D CB -0.033 40.859 40.800 0.154 0.000 0.961 154 D HN 0.539 nan 8.370 nan 0.000 0.460 155 Y N 0.054 120.388 120.300 0.056 0.000 2.457 155 Y HA 0.389 4.939 4.550 -0.000 0.000 0.343 155 Y C -1.315 174.603 175.900 0.031 0.000 0.994 155 Y CA -1.035 57.086 58.100 0.036 0.000 1.031 155 Y CB 1.612 40.090 38.460 0.030 0.000 1.246 155 Y HN -0.389 nan 8.280 nan 0.000 0.449 156 V N 5.304 124.866 119.914 -0.587 0.000 2.398 156 V HA 0.339 4.459 4.120 -0.000 0.000 0.286 156 V C 0.078 175.635 176.094 -0.895 0.000 1.026 156 V CA -0.634 61.360 62.300 -0.511 0.000 0.868 156 V CB 1.433 33.093 31.823 -0.272 0.000 0.982 156 V HN 0.896 nan 8.190 nan 0.000 0.443 157 T N 2.472 116.700 114.554 -0.542 0.000 2.900 157 T HA 0.201 4.551 4.350 -0.000 0.000 0.307 157 T C 1.016 175.569 174.700 -0.245 0.000 1.065 157 T CA -0.207 61.669 62.100 -0.373 0.000 1.105 157 T CB 0.951 69.737 68.868 -0.136 0.000 0.979 157 T HN 0.526 nan 8.240 nan 0.000 0.544 158 R N 0.769 121.181 120.500 -0.146 0.000 2.119 158 R HA 0.247 4.586 4.340 -0.000 0.000 0.222 158 R C 0.574 176.862 176.300 -0.020 0.000 1.088 158 R CA 0.626 56.700 56.100 -0.043 0.000 0.984 158 R CB -0.177 30.164 30.300 0.069 0.000 0.884 158 R HN 0.609 nan 8.270 nan 0.000 0.447 159 I N 0.961 121.508 120.570 -0.039 0.000 2.396 159 I HA 0.278 4.448 4.170 -0.000 0.000 0.292 159 I C 0.561 176.668 176.117 -0.017 0.000 0.999 159 I CA -1.446 59.851 61.300 -0.005 0.000 1.310 159 I CB 0.742 38.749 38.000 0.013 0.000 1.404 159 I HN 0.056 nan 8.210 nan 0.000 0.496 160 A N 4.533 127.353 122.820 -0.000 0.000 2.406 160 A HA 0.505 4.825 4.320 -0.000 0.000 0.243 160 A C 0.888 178.476 177.584 0.006 0.000 1.082 160 A CA -0.023 52.013 52.037 -0.002 0.000 0.786 160 A CB -0.146 18.855 19.000 0.002 0.000 1.029 160 A HN 0.926 nan 8.150 nan 0.000 0.495 161 G N -0.668 108.136 108.800 0.007 0.000 2.265 161 G HA2 0.487 4.447 3.960 -0.000 0.000 0.240 161 G HA3 0.487 4.447 3.960 -0.000 0.000 0.240 161 G C 1.241 176.153 174.900 0.020 0.000 1.270 161 G CA 0.527 45.637 45.100 0.017 0.000 0.901 161 G HN 2.348 nan 8.290 nan 0.000 0.507 162 G N 2.236 111.054 108.800 0.031 0.000 2.179 162 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.260 162 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.260 162 G C 1.246 176.172 174.900 0.044 0.000 0.977 162 G CA 0.540 45.661 45.100 0.034 0.000 0.641 162 G HN 0.728 nan 8.290 nan 0.000 0.533 163 R N -0.247 120.278 120.500 0.043 0.000 2.476 163 R HA 0.442 4.782 4.340 -0.000 0.000 0.276 163 R C 1.606 177.943 176.300 0.061 0.000 0.941 163 R CA 0.958 57.086 56.100 0.047 0.000 1.088 163 R CB 0.629 30.952 30.300 0.038 0.000 1.216 163 R HN 1.368 nan 8.270 nan 0.000 0.533 164 G N -0.052 108.785 108.800 0.061 0.000 2.200 164 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.145 164 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.145 164 G C 0.903 175.820 174.900 0.028 0.000 1.021 164 G CA 0.133 45.275 45.100 0.070 0.000 0.720 164 G HN 0.273 nan 8.290 nan 0.000 0.494 165 A N -0.053 122.773 122.820 0.009 0.000 1.940 165 A HA 0.201 4.521 4.320 -0.000 0.000 0.219 165 A C 2.528 180.104 177.584 -0.014 0.000 1.176 165 A CA 2.648 54.670 52.037 -0.024 0.000 0.631 165 A CB -0.388 18.608 19.000 -0.007 0.000 0.814 165 A HN 1.052 nan 8.150 nan 0.000 0.446 166 V N -0.133 119.793 119.914 0.020 0.000 2.379 166 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 166 V C 2.638 178.752 176.094 0.034 0.000 1.044 166 V CA 2.203 64.520 62.300 0.029 0.000 1.036 166 V CB -0.778 31.072 31.823 0.046 0.000 0.664 166 V HN 0.653 nan 8.190 nan 0.000 0.453 167 R N 1.051 121.586 120.500 0.058 0.000 2.083 167 R HA -0.224 4.116 4.340 -0.000 0.000 0.237 167 R C 2.224 178.564 176.300 0.067 0.000 1.137 167 R CA 2.351 58.511 56.100 0.099 0.000 0.951 167 R CB -0.792 29.598 30.300 0.150 0.000 0.851 167 R HN 0.649 nan 8.270 nan 0.000 0.434 168 E N -0.640 119.515 120.200 -0.076 0.000 2.070 168 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 168 E C 1.738 178.252 176.600 -0.144 0.000 1.004 168 E CA 2.023 58.186 56.400 -0.395 0.000 0.805 168 E CB -0.027 29.255 29.700 -0.696 0.000 0.744 168 E HN 0.246 nan 8.360 nan 0.000 0.451 169 V N 0.382 120.268 119.914 -0.047 0.000 2.358 169 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 169 V C 2.580 178.675 176.094 0.003 0.000 1.047 169 V CA 1.603 63.902 62.300 -0.002 0.000 1.035 169 V CB -0.477 31.366 31.823 0.033 0.000 0.658 169 V HN 0.549 nan 8.190 nan 0.000 0.452 170 C N 0.175 119.489 119.300 0.024 0.000 2.413 170 C HA -0.175 4.284 4.460 -0.000 0.000 0.276 170 C C 2.568 177.591 174.990 0.054 0.000 1.236 170 C CA 1.023 60.063 59.018 0.036 0.000 1.735 170 C CB -1.073 26.697 27.740 0.049 0.000 2.031 170 C HN 0.597 nan 8.230 nan 0.000 0.474 171 D N 0.537 120.996 120.400 0.098 0.000 2.123 171 D HA -0.131 4.509 4.640 -0.000 0.000 0.196 171 D C 1.893 178.246 176.300 0.089 0.000 0.992 171 D CA 1.019 55.103 54.000 0.141 0.000 0.833 171 D CB -0.619 40.358 40.800 0.294 0.000 0.954 171 D HN 0.360 nan 8.370 nan 0.000 0.455 172 L N 0.669 121.916 121.223 0.040 0.000 2.017 172 L HA -0.127 4.212 4.340 -0.000 0.000 0.208 172 L C 2.192 179.043 176.870 -0.032 0.000 1.073 172 L CA 1.435 56.256 54.840 -0.032 0.000 0.745 172 L CB -0.554 41.409 42.059 -0.160 0.000 0.894 172 L HN 0.025 nan 8.230 nan 0.000 0.432 173 L N -1.365 119.846 121.223 -0.020 0.000 2.046 173 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 173 L C 2.552 179.422 176.870 -0.001 0.000 1.077 173 L CA 1.335 56.167 54.840 -0.014 0.000 0.747 173 L CB -0.656 41.399 42.059 -0.006 0.000 0.896 173 L HN 0.311 nan 8.230 nan 0.000 0.432 174 L N -0.656 120.575 121.223 0.012 0.000 2.046 174 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 174 L C 2.576 179.457 176.870 0.017 0.000 1.077 174 L CA 0.780 55.631 54.840 0.017 0.000 0.747 174 L CB -0.502 41.575 42.059 0.030 0.000 0.896 174 L HN 0.221 nan 8.230 nan 0.000 0.432 175 L N 0.293 121.529 121.223 0.023 0.000 2.012 175 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 175 L C 2.610 179.483 176.870 0.006 0.000 1.073 175 L CA 2.109 56.960 54.840 0.019 0.000 0.748 175 L CB -0.744 41.331 42.059 0.026 0.000 0.891 175 L HN 0.162 nan 8.230 nan 0.000 0.431 176 A N -1.335 121.483 122.820 -0.005 0.000 1.972 176 A HA -0.213 4.107 4.320 -0.000 0.000 0.219 176 A C 2.078 179.660 177.584 -0.005 0.000 1.169 176 A CA 1.720 53.751 52.037 -0.011 0.000 0.635 176 A CB -0.484 18.503 19.000 -0.023 0.000 0.810 176 A HN 0.700 nan 8.150 nan 0.000 0.446 177 Q N -1.434 118.364 119.800 -0.002 0.000 2.280 177 Q HA 0.310 4.650 4.340 -0.000 0.000 0.201 177 Q C 0.788 176.790 176.000 0.003 0.000 0.890 177 Q CA 0.206 56.008 55.803 -0.000 0.000 0.947 177 Q CB 0.273 29.010 28.738 -0.001 0.000 1.081 177 Q HN 0.802 nan 8.270 nan 0.000 0.502 178 G N 1.913 110.715 108.800 0.005 0.000 2.246 178 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.273 178 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.273 178 G C 0.430 175.335 174.900 0.008 0.000 1.055 178 G CA 0.648 45.752 45.100 0.007 0.000 0.851 178 G HN 0.341 nan 8.290 nan 0.000 0.500 179 K N -1.302 119.104 120.400 0.010 0.000 2.402 179 K HA 0.347 4.667 4.320 -0.000 0.000 0.204 179 K C 2.089 178.699 176.600 0.018 0.000 1.056 179 K CA -0.087 56.206 56.287 0.010 0.000 1.069 179 K CB 0.327 32.830 32.500 0.005 0.000 0.888 179 K HN 0.235 nan 8.250 nan 0.000 0.546 180 L N 1.882 123.121 121.223 0.025 0.000 2.056 180 L HA -0.134 4.205 4.340 -0.000 0.000 0.207 180 L C 1.286 178.182 176.870 0.043 0.000 1.078 180 L CA 2.010 56.875 54.840 0.040 0.000 0.749 180 L CB -0.164 41.922 42.059 0.045 0.000 0.901 180 L HN 0.085 nan 8.230 nan 0.000 0.433 181 D N -0.301 120.118 120.400 0.031 0.000 2.117 181 D HA -0.157 4.482 4.640 -0.000 0.000 0.197 181 D C 1.848 178.167 176.300 0.032 0.000 0.987 181 D CA 1.300 55.317 54.000 0.030 0.000 0.829 181 D CB -0.012 40.800 40.800 0.020 0.000 0.961 181 D HN 0.433 nan 8.370 nan 0.000 0.460 182 E N 0.128 120.344 120.200 0.026 0.000 2.474 182 E HA 0.209 4.559 4.350 -0.000 0.000 0.195 182 E C 0.430 177.042 176.600 0.020 0.000 1.039 182 E CA -0.116 56.297 56.400 0.022 0.000 0.881 182 E CB 0.276 29.983 29.700 0.013 0.000 0.970 182 E HN 0.094 nan 8.360 nan 0.000 0.486 183 A N 1.769 124.603 122.820 0.023 0.000 2.540 183 A HA 0.137 4.457 4.320 -0.000 0.000 0.239 183 A C 0.070 177.657 177.584 0.005 0.000 1.061 183 A CA 0.488 52.527 52.037 0.004 0.000 0.758 183 A CB 0.094 19.099 19.000 0.008 0.000 0.991 183 A HN -0.052 nan 8.150 nan 0.000 0.502 184 K N 1.299 121.667 120.400 -0.054 0.000 2.443 184 K HA 0.627 4.947 4.320 -0.000 0.000 0.252 184 K C 0.252 176.710 176.600 -0.236 0.000 0.933 184 K CA -0.049 56.197 56.287 -0.068 0.000 0.792 184 K CB 2.473 34.966 32.500 -0.011 0.000 1.185 184 K HN 0.913 nan 8.250 nan 0.000 0.425 185 G N 1.179 109.711 108.800 -0.446 0.000 3.058 185 G HA2 0.478 4.438 3.960 -0.000 0.000 0.282 185 G HA3 0.478 4.438 3.960 -0.000 0.000 0.282 185 G C -1.594 173.188 174.900 -0.195 0.000 1.248 185 G CA -0.478 44.280 45.100 -0.571 0.000 0.822 185 G HN 0.357 nan 8.290 nan 0.000 0.579 186 Q N -0.280 119.467 119.800 -0.088 0.000 2.292 186 Q HA 0.563 4.903 4.340 -0.000 0.000 0.270 186 Q C -0.586 175.586 176.000 0.285 0.000 1.024 186 Q CA -0.402 55.493 55.803 0.154 0.000 0.768 186 Q CB 2.106 30.877 28.738 0.055 0.000 1.250 186 Q HN 0.402 nan 8.270 nan 0.000 0.447 187 S N 3.854 119.780 115.700 0.376 0.000 3.065 187 S HA 0.469 4.939 4.470 -0.000 0.000 0.311 187 S C -0.189 174.487 174.600 0.128 0.000 1.204 187 S CA -0.209 58.140 58.200 0.248 0.000 1.040 187 S CB -0.903 62.343 63.200 0.076 0.000 1.436 187 S HN 0.530 nan 8.310 nan 0.000 0.532 188 I N 0.000 120.636 120.570 0.111 0.000 2.984 188 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 188 I CA 0.000 61.337 61.300 0.062 0.000 1.566 188 I CB 0.000 38.023 38.000 0.039 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494